From c39af793ef7fb308ec258430b5de2e7bee63252f Mon Sep 17 00:00:00 2001
From: Ask Hjorth Larsen <asklarsen@gmail.com>
Date: Thu, 7 Jul 2016 18:06:13 +0200
Subject: [PATCH] add several test cases. Examples provided by Andrea
Droghetti
---
parser/parser-siesta/Al_slab/0_NORMAL_EXIT | 0
parser/parser-siesta/Al_slab/Al.ion | 5582 ++++++++
parser/parser-siesta/Al_slab/Al.ion.xml | 6220 +++++++++
parser/parser-siesta/Al_slab/Al.psf | 2691 ++++
parser/parser-siesta/Al_slab/Al.sh | 17 +
parser/parser-siesta/Al_slab/Al_slab.BONDS | 144 +
.../parser-siesta/Al_slab/Al_slab.BONDS_FINAL | 144 +
parser/parser-siesta/Al_slab/Al_slab.DM | Bin 0 -> 1628136 bytes
parser/parser-siesta/Al_slab/Al_slab.EIG | 594 +
parser/parser-siesta/Al_slab/Al_slab.FA | 13 +
parser/parser-siesta/Al_slab/Al_slab.KP | 38 +
parser/parser-siesta/Al_slab/Al_slab.ORB_INDX | 5482 ++++++++
.../parser-siesta/Al_slab/Al_slab.STRUCT_OUT | 16 +
parser/parser-siesta/Al_slab/Al_slab.XV | 16 +
parser/parser-siesta/Al_slab/Al_slab.alloc | 33 +
parser/parser-siesta/Al_slab/Al_slab.times | 72 +
parser/parser-siesta/Al_slab/Al_slab.xml | 872 ++
parser/parser-siesta/Al_slab/BASIS_ENTHALPY | 4 +
.../Al_slab/BASIS_HARRIS_ENTHALPY | 5 +
parser/parser-siesta/Al_slab/CLOCK | 18 +
parser/parser-siesta/Al_slab/FORCE_STRESS | 17 +
parser/parser-siesta/Al_slab/INPUT_TMP.92399 | 68 +
parser/parser-siesta/Al_slab/INPUT_TMP.92923 | 68 +
parser/parser-siesta/Al_slab/INPUT_TMP.95142 | 68 +
.../parser-siesta/Al_slab/NON_TRIMMED_KP_LIST | 41 +
parser/parser-siesta/Al_slab/OCCS | 37 +
parser/parser-siesta/Al_slab/TIMES | 72 +
parser/parser-siesta/Al_slab/err.out.log | 0
parser/parser-siesta/Al_slab/fdf-92462.log | 319 +
parser/parser-siesta/Al_slab/fdf-95205.log | 504 +
parser/parser-siesta/Al_slab/input.fdf | 90 +
parser/parser-siesta/Al_slab/out | 543 +
parser/parser-siesta/Al_slab/out.log | 0
parser/parser-siesta/Al_uc/0_NORMAL_EXIT | 0
parser/parser-siesta/Al_uc/Al.BONDS | 13 +
parser/parser-siesta/Al_uc/Al.BONDS_FINAL | 13 +
parser/parser-siesta/Al_uc/Al.DM | Bin 0 -> 139184 bytes
parser/parser-siesta/Al_uc/Al.EIG | 266 +
parser/parser-siesta/Al_uc/Al.FA | 2 +
parser/parser-siesta/Al_uc/Al.KP | 133 +
parser/parser-siesta/Al_uc/Al.ORB_INDX | 4481 +++++++
parser/parser-siesta/Al_uc/Al.RHO | Bin 0 -> 115304 bytes
parser/parser-siesta/Al_uc/Al.STRUCT_OUT | 5 +
parser/parser-siesta/Al_uc/Al.VH | Bin 0 -> 115304 bytes
parser/parser-siesta/Al_uc/Al.XV | 5 +
parser/parser-siesta/Al_uc/Al.alloc | 29 +
parser/parser-siesta/Al_uc/Al.ion | 5582 ++++++++
parser/parser-siesta/Al_uc/Al.ion.xml | 6220 +++++++++
parser/parser-siesta/Al_uc/Al.psf | 2691 ++++
parser/parser-siesta/Al_uc/Al.sh | 17 +
parser/parser-siesta/Al_uc/Al.times | 68 +
parser/parser-siesta/Al_uc/Al.xml | 1047 ++
parser/parser-siesta/Al_uc/Al.xyz | 3 +
parser/parser-siesta/Al_uc/BASIS_ENTHALPY | 4 +
.../parser-siesta/Al_uc/BASIS_HARRIS_ENTHALPY | 5 +
parser/parser-siesta/Al_uc/CLOCK | 4 +
parser/parser-siesta/Al_uc/FORCE_STRESS | 6 +
parser/parser-siesta/Al_uc/INPUT_TMP.95562 | 69 +
.../parser-siesta/Al_uc/NON_TRIMMED_KP_LIST | 145 +
parser/parser-siesta/Al_uc/OCCS | 132 +
parser/parser-siesta/Al_uc/TIMES | 68 +
parser/parser-siesta/Al_uc/err.out.log | 0
parser/parser-siesta/Al_uc/fdf-95625.log | 294 +
parser/parser-siesta/Al_uc/input.fdf | 94 +
parser/parser-siesta/Al_uc/out | 487 +
parser/parser-siesta/Al_uc/out.log | 0
parser/parser-siesta/Fe/0_NORMAL_EXIT | 0
parser/parser-siesta/Fe/BASIS_ENTHALPY | 4 +
parser/parser-siesta/Fe/BASIS_HARRIS_ENTHALPY | 5 +
parser/parser-siesta/Fe/CLOCK | 27 +
parser/parser-siesta/Fe/FORCE_STRESS | 6 +
parser/parser-siesta/Fe/Fe.BONDS | 15 +
parser/parser-siesta/Fe/Fe.BONDS_FINAL | 15 +
parser/parser-siesta/Fe/Fe.DM | Bin 0 -> 262944 bytes
parser/parser-siesta/Fe/Fe.EIG | 3299 +++++
parser/parser-siesta/Fe/Fe.FA | 2 +
parser/parser-siesta/Fe/Fe.KP | 1100 ++
parser/parser-siesta/Fe/Fe.ORB_INDX | 5167 ++++++++
parser/parser-siesta/Fe/Fe.STRUCT_OUT | 5 +
parser/parser-siesta/Fe/Fe.XV | 5 +
parser/parser-siesta/Fe/Fe.alloc | 29 +
parser/parser-siesta/Fe/Fe.bands | 403 +
parser/parser-siesta/Fe/Fe.fdf | 89 +
parser/parser-siesta/Fe/Fe.ion | 6075 +++++++++
parser/parser-siesta/Fe/Fe.ion.xml | 6720 ++++++++++
parser/parser-siesta/Fe/Fe.psf | 2831 ++++
parser/parser-siesta/Fe/Fe.sh | 17 +
parser/parser-siesta/Fe/Fe.times | 69 +
parser/parser-siesta/Fe/Fe.xml | 10629 ++++++++++++++++
parser/parser-siesta/Fe/INPUT_TMP.24285 | 70 +
parser/parser-siesta/Fe/NON_TRIMMED_KP_LIST | 1184 ++
parser/parser-siesta/Fe/OCCS | 2198 ++++
parser/parser-siesta/Fe/TIMES | 69 +
parser/parser-siesta/Fe/err.out.log | 0
parser/parser-siesta/Fe/fdf-24349.log | 343 +
parser/parser-siesta/Fe/out | 532 +
parser/parser-siesta/Fe/out.log | 0
parser/parser-siesta/MgO/0_NORMAL_EXIT | 0
parser/parser-siesta/MgO/BASIS_ENTHALPY | 4 +
.../parser-siesta/MgO/BASIS_HARRIS_ENTHALPY | 5 +
parser/parser-siesta/MgO/CLOCK | 11 +
parser/parser-siesta/MgO/FORCE_STRESS | 7 +
parser/parser-siesta/MgO/INPUT_TMP.37454 | 63 +
parser/parser-siesta/MgO/Mg.ion | 3050 +++++
parser/parser-siesta/MgO/Mg.ion.xml | 3621 ++++++
parser/parser-siesta/MgO/Mg.psf | 2681 ++++
parser/parser-siesta/MgO/MgO.BONDS | 38 +
parser/parser-siesta/MgO/MgO.BONDS_FINAL | 38 +
parser/parser-siesta/MgO/MgO.DIM | Bin 0 -> 72 bytes
parser/parser-siesta/MgO/MgO.DM | Bin 0 -> 25528 bytes
parser/parser-siesta/MgO/MgO.DRHO | Bin 0 -> 60008 bytes
parser/parser-siesta/MgO/MgO.EIG | 65 +
parser/parser-siesta/MgO/MgO.FA | 3 +
parser/parser-siesta/MgO/MgO.KP | 64 +
parser/parser-siesta/MgO/MgO.ORB_INDX | 2582 ++++
parser/parser-siesta/MgO/MgO.PLD | Bin 0 -> 118928 bytes
parser/parser-siesta/MgO/MgO.RHO | Bin 0 -> 60008 bytes
parser/parser-siesta/MgO/MgO.STRUCT_OUT | 6 +
parser/parser-siesta/MgO/MgO.XV | 6 +
parser/parser-siesta/MgO/MgO.alloc | 29 +
parser/parser-siesta/MgO/MgO.fdf | 85 +
parser/parser-siesta/MgO/MgO.sh | 17 +
parser/parser-siesta/MgO/MgO.times | 67 +
parser/parser-siesta/MgO/MgO.xml | 829 ++
parser/parser-siesta/MgO/NON_TRIMMED_KP_LIST | 76 +
parser/parser-siesta/MgO/O.ion | 3563 ++++++
parser/parser-siesta/MgO/O.ion.xml | 4151 ++++++
parser/parser-siesta/MgO/O.psf | 1821 +++
parser/parser-siesta/MgO/OCCS | 63 +
parser/parser-siesta/MgO/TIMES | 67 +
parser/parser-siesta/MgO/err.out.log | 0
parser/parser-siesta/MgO/fdf-37522.log | 299 +
parser/parser-siesta/MgO/out | 552 +
parser/parser-siesta/MgO/out.log | 0
parser/parser-siesta/h2o_relax/0_NORMAL_EXIT | 0
parser/parser-siesta/h2o_relax/BASIS_ENTHALPY | 4 +
.../h2o_relax/BASIS_HARRIS_ENTHALPY | 5 +
parser/parser-siesta/h2o_relax/CLOCK | 92 +
parser/parser-siesta/h2o_relax/FORCE_STRESS | 8 +
parser/parser-siesta/h2o_relax/H.ion | 4055 ++++++
parser/parser-siesta/h2o_relax/H.ion.xml | 4656 +++++++
parser/parser-siesta/h2o_relax/H.psf | 2181 ++++
.../parser-siesta/h2o_relax/INPUT_TMP.47268 | 21 +
.../parser-siesta/h2o_relax/INPUT_TMP.55202 | 20 +
.../parser-siesta/h2o_relax/INPUT_TMP.68046 | 22 +
.../h2o_relax/NON_TRIMMED_KP_LIST | 2 +
parser/parser-siesta/h2o_relax/O.ion | 5572 ++++++++
parser/parser-siesta/h2o_relax/O.ion.xml | 6210 +++++++++
parser/parser-siesta/h2o_relax/O.psf | 2601 ++++
parser/parser-siesta/h2o_relax/TIMES | 68 +
parser/parser-siesta/h2o_relax/err.out.log | 0
parser/parser-siesta/h2o_relax/fdf-47305.log | 426 +
parser/parser-siesta/h2o_relax/fdf-55244.log | 426 +
parser/parser-siesta/h2o_relax/fdf-68089.log | 426 +
parser/parser-siesta/h2o_relax/h2o.ANI | 60 +
parser/parser-siesta/h2o_relax/h2o.BONDS | 9 +
.../parser-siesta/h2o_relax/h2o.BONDS_FINAL | 9 +
parser/parser-siesta/h2o_relax/h2o.CG | Bin 0 -> 344 bytes
parser/parser-siesta/h2o_relax/h2o.DM | Bin 0 -> 6832 bytes
parser/parser-siesta/h2o_relax/h2o.EIG | 5 +
parser/parser-siesta/h2o_relax/h2o.FA | 4 +
parser/parser-siesta/h2o_relax/h2o.KP | 2 +
parser/parser-siesta/h2o_relax/h2o.ORB_INDX | 45 +
.../h2o_relax/h2o.STRUCT_NEXT_ITER | 7 +
parser/parser-siesta/h2o_relax/h2o.STRUCT_OUT | 7 +
parser/parser-siesta/h2o_relax/h2o.XV | 7 +
parser/parser-siesta/h2o_relax/h2o.alloc | 29 +
parser/parser-siesta/h2o_relax/h2o.fdf | 26 +
parser/parser-siesta/h2o_relax/h2o.sh | 17 +
parser/parser-siesta/h2o_relax/h2o.times | 68 +
parser/parser-siesta/h2o_relax/h2o.xml | 1797 +++
parser/parser-siesta/h2o_relax/out | 1039 ++
parser/parser-siesta/h2o_relax/out.log | 0
173 files changed, 140368 insertions(+)
create mode 100644 parser/parser-siesta/Al_slab/0_NORMAL_EXIT
create mode 100644 parser/parser-siesta/Al_slab/Al.ion
create mode 100644 parser/parser-siesta/Al_slab/Al.ion.xml
create mode 100644 parser/parser-siesta/Al_slab/Al.psf
create mode 100644 parser/parser-siesta/Al_slab/Al.sh
create mode 100644 parser/parser-siesta/Al_slab/Al_slab.BONDS
create mode 100644 parser/parser-siesta/Al_slab/Al_slab.BONDS_FINAL
create mode 100644 parser/parser-siesta/Al_slab/Al_slab.DM
create mode 100644 parser/parser-siesta/Al_slab/Al_slab.EIG
create mode 100644 parser/parser-siesta/Al_slab/Al_slab.FA
create mode 100644 parser/parser-siesta/Al_slab/Al_slab.KP
create mode 100644 parser/parser-siesta/Al_slab/Al_slab.ORB_INDX
create mode 100644 parser/parser-siesta/Al_slab/Al_slab.STRUCT_OUT
create mode 100644 parser/parser-siesta/Al_slab/Al_slab.XV
create mode 100644 parser/parser-siesta/Al_slab/Al_slab.alloc
create mode 100644 parser/parser-siesta/Al_slab/Al_slab.times
create mode 100644 parser/parser-siesta/Al_slab/Al_slab.xml
create mode 100644 parser/parser-siesta/Al_slab/BASIS_ENTHALPY
create mode 100644 parser/parser-siesta/Al_slab/BASIS_HARRIS_ENTHALPY
create mode 100644 parser/parser-siesta/Al_slab/CLOCK
create mode 100644 parser/parser-siesta/Al_slab/FORCE_STRESS
create mode 100644 parser/parser-siesta/Al_slab/INPUT_TMP.92399
create mode 100644 parser/parser-siesta/Al_slab/INPUT_TMP.92923
create mode 100644 parser/parser-siesta/Al_slab/INPUT_TMP.95142
create mode 100644 parser/parser-siesta/Al_slab/NON_TRIMMED_KP_LIST
create mode 100644 parser/parser-siesta/Al_slab/OCCS
create mode 100644 parser/parser-siesta/Al_slab/TIMES
create mode 100644 parser/parser-siesta/Al_slab/err.out.log
create mode 100644 parser/parser-siesta/Al_slab/fdf-92462.log
create mode 100644 parser/parser-siesta/Al_slab/fdf-95205.log
create mode 100644 parser/parser-siesta/Al_slab/input.fdf
create mode 100644 parser/parser-siesta/Al_slab/out
create mode 100644 parser/parser-siesta/Al_slab/out.log
create mode 100644 parser/parser-siesta/Al_uc/0_NORMAL_EXIT
create mode 100644 parser/parser-siesta/Al_uc/Al.BONDS
create mode 100644 parser/parser-siesta/Al_uc/Al.BONDS_FINAL
create mode 100644 parser/parser-siesta/Al_uc/Al.DM
create mode 100644 parser/parser-siesta/Al_uc/Al.EIG
create mode 100644 parser/parser-siesta/Al_uc/Al.FA
create mode 100644 parser/parser-siesta/Al_uc/Al.KP
create mode 100644 parser/parser-siesta/Al_uc/Al.ORB_INDX
create mode 100644 parser/parser-siesta/Al_uc/Al.RHO
create mode 100644 parser/parser-siesta/Al_uc/Al.STRUCT_OUT
create mode 100644 parser/parser-siesta/Al_uc/Al.VH
create mode 100644 parser/parser-siesta/Al_uc/Al.XV
create mode 100644 parser/parser-siesta/Al_uc/Al.alloc
create mode 100644 parser/parser-siesta/Al_uc/Al.ion
create mode 100644 parser/parser-siesta/Al_uc/Al.ion.xml
create mode 100644 parser/parser-siesta/Al_uc/Al.psf
create mode 100644 parser/parser-siesta/Al_uc/Al.sh
create mode 100644 parser/parser-siesta/Al_uc/Al.times
create mode 100644 parser/parser-siesta/Al_uc/Al.xml
create mode 100644 parser/parser-siesta/Al_uc/Al.xyz
create mode 100644 parser/parser-siesta/Al_uc/BASIS_ENTHALPY
create mode 100644 parser/parser-siesta/Al_uc/BASIS_HARRIS_ENTHALPY
create mode 100644 parser/parser-siesta/Al_uc/CLOCK
create mode 100644 parser/parser-siesta/Al_uc/FORCE_STRESS
create mode 100644 parser/parser-siesta/Al_uc/INPUT_TMP.95562
create mode 100644 parser/parser-siesta/Al_uc/NON_TRIMMED_KP_LIST
create mode 100644 parser/parser-siesta/Al_uc/OCCS
create mode 100644 parser/parser-siesta/Al_uc/TIMES
create mode 100644 parser/parser-siesta/Al_uc/err.out.log
create mode 100644 parser/parser-siesta/Al_uc/fdf-95625.log
create mode 100644 parser/parser-siesta/Al_uc/input.fdf
create mode 100644 parser/parser-siesta/Al_uc/out
create mode 100644 parser/parser-siesta/Al_uc/out.log
create mode 100644 parser/parser-siesta/Fe/0_NORMAL_EXIT
create mode 100644 parser/parser-siesta/Fe/BASIS_ENTHALPY
create mode 100644 parser/parser-siesta/Fe/BASIS_HARRIS_ENTHALPY
create mode 100644 parser/parser-siesta/Fe/CLOCK
create mode 100644 parser/parser-siesta/Fe/FORCE_STRESS
create mode 100644 parser/parser-siesta/Fe/Fe.BONDS
create mode 100644 parser/parser-siesta/Fe/Fe.BONDS_FINAL
create mode 100644 parser/parser-siesta/Fe/Fe.DM
create mode 100644 parser/parser-siesta/Fe/Fe.EIG
create mode 100644 parser/parser-siesta/Fe/Fe.FA
create mode 100644 parser/parser-siesta/Fe/Fe.KP
create mode 100644 parser/parser-siesta/Fe/Fe.ORB_INDX
create mode 100644 parser/parser-siesta/Fe/Fe.STRUCT_OUT
create mode 100644 parser/parser-siesta/Fe/Fe.XV
create mode 100644 parser/parser-siesta/Fe/Fe.alloc
create mode 100644 parser/parser-siesta/Fe/Fe.bands
create mode 100644 parser/parser-siesta/Fe/Fe.fdf
create mode 100644 parser/parser-siesta/Fe/Fe.ion
create mode 100644 parser/parser-siesta/Fe/Fe.ion.xml
create mode 100644 parser/parser-siesta/Fe/Fe.psf
create mode 100644 parser/parser-siesta/Fe/Fe.sh
create mode 100644 parser/parser-siesta/Fe/Fe.times
create mode 100644 parser/parser-siesta/Fe/Fe.xml
create mode 100644 parser/parser-siesta/Fe/INPUT_TMP.24285
create mode 100644 parser/parser-siesta/Fe/NON_TRIMMED_KP_LIST
create mode 100644 parser/parser-siesta/Fe/OCCS
create mode 100644 parser/parser-siesta/Fe/TIMES
create mode 100644 parser/parser-siesta/Fe/err.out.log
create mode 100644 parser/parser-siesta/Fe/fdf-24349.log
create mode 100644 parser/parser-siesta/Fe/out
create mode 100644 parser/parser-siesta/Fe/out.log
create mode 100644 parser/parser-siesta/MgO/0_NORMAL_EXIT
create mode 100644 parser/parser-siesta/MgO/BASIS_ENTHALPY
create mode 100644 parser/parser-siesta/MgO/BASIS_HARRIS_ENTHALPY
create mode 100644 parser/parser-siesta/MgO/CLOCK
create mode 100644 parser/parser-siesta/MgO/FORCE_STRESS
create mode 100644 parser/parser-siesta/MgO/INPUT_TMP.37454
create mode 100644 parser/parser-siesta/MgO/Mg.ion
create mode 100644 parser/parser-siesta/MgO/Mg.ion.xml
create mode 100644 parser/parser-siesta/MgO/Mg.psf
create mode 100644 parser/parser-siesta/MgO/MgO.BONDS
create mode 100644 parser/parser-siesta/MgO/MgO.BONDS_FINAL
create mode 100644 parser/parser-siesta/MgO/MgO.DIM
create mode 100644 parser/parser-siesta/MgO/MgO.DM
create mode 100644 parser/parser-siesta/MgO/MgO.DRHO
create mode 100644 parser/parser-siesta/MgO/MgO.EIG
create mode 100644 parser/parser-siesta/MgO/MgO.FA
create mode 100644 parser/parser-siesta/MgO/MgO.KP
create mode 100644 parser/parser-siesta/MgO/MgO.ORB_INDX
create mode 100644 parser/parser-siesta/MgO/MgO.PLD
create mode 100644 parser/parser-siesta/MgO/MgO.RHO
create mode 100644 parser/parser-siesta/MgO/MgO.STRUCT_OUT
create mode 100644 parser/parser-siesta/MgO/MgO.XV
create mode 100644 parser/parser-siesta/MgO/MgO.alloc
create mode 100644 parser/parser-siesta/MgO/MgO.fdf
create mode 100644 parser/parser-siesta/MgO/MgO.sh
create mode 100644 parser/parser-siesta/MgO/MgO.times
create mode 100644 parser/parser-siesta/MgO/MgO.xml
create mode 100644 parser/parser-siesta/MgO/NON_TRIMMED_KP_LIST
create mode 100644 parser/parser-siesta/MgO/O.ion
create mode 100644 parser/parser-siesta/MgO/O.ion.xml
create mode 100644 parser/parser-siesta/MgO/O.psf
create mode 100644 parser/parser-siesta/MgO/OCCS
create mode 100644 parser/parser-siesta/MgO/TIMES
create mode 100644 parser/parser-siesta/MgO/err.out.log
create mode 100644 parser/parser-siesta/MgO/fdf-37522.log
create mode 100644 parser/parser-siesta/MgO/out
create mode 100644 parser/parser-siesta/MgO/out.log
create mode 100644 parser/parser-siesta/h2o_relax/0_NORMAL_EXIT
create mode 100644 parser/parser-siesta/h2o_relax/BASIS_ENTHALPY
create mode 100644 parser/parser-siesta/h2o_relax/BASIS_HARRIS_ENTHALPY
create mode 100644 parser/parser-siesta/h2o_relax/CLOCK
create mode 100644 parser/parser-siesta/h2o_relax/FORCE_STRESS
create mode 100644 parser/parser-siesta/h2o_relax/H.ion
create mode 100644 parser/parser-siesta/h2o_relax/H.ion.xml
create mode 100644 parser/parser-siesta/h2o_relax/H.psf
create mode 100644 parser/parser-siesta/h2o_relax/INPUT_TMP.47268
create mode 100644 parser/parser-siesta/h2o_relax/INPUT_TMP.55202
create mode 100644 parser/parser-siesta/h2o_relax/INPUT_TMP.68046
create mode 100644 parser/parser-siesta/h2o_relax/NON_TRIMMED_KP_LIST
create mode 100644 parser/parser-siesta/h2o_relax/O.ion
create mode 100644 parser/parser-siesta/h2o_relax/O.ion.xml
create mode 100644 parser/parser-siesta/h2o_relax/O.psf
create mode 100644 parser/parser-siesta/h2o_relax/TIMES
create mode 100644 parser/parser-siesta/h2o_relax/err.out.log
create mode 100644 parser/parser-siesta/h2o_relax/fdf-47305.log
create mode 100644 parser/parser-siesta/h2o_relax/fdf-55244.log
create mode 100644 parser/parser-siesta/h2o_relax/fdf-68089.log
create mode 100644 parser/parser-siesta/h2o_relax/h2o.ANI
create mode 100644 parser/parser-siesta/h2o_relax/h2o.BONDS
create mode 100644 parser/parser-siesta/h2o_relax/h2o.BONDS_FINAL
create mode 100644 parser/parser-siesta/h2o_relax/h2o.CG
create mode 100644 parser/parser-siesta/h2o_relax/h2o.DM
create mode 100644 parser/parser-siesta/h2o_relax/h2o.EIG
create mode 100644 parser/parser-siesta/h2o_relax/h2o.FA
create mode 100644 parser/parser-siesta/h2o_relax/h2o.KP
create mode 100644 parser/parser-siesta/h2o_relax/h2o.ORB_INDX
create mode 100644 parser/parser-siesta/h2o_relax/h2o.STRUCT_NEXT_ITER
create mode 100644 parser/parser-siesta/h2o_relax/h2o.STRUCT_OUT
create mode 100644 parser/parser-siesta/h2o_relax/h2o.XV
create mode 100644 parser/parser-siesta/h2o_relax/h2o.alloc
create mode 100644 parser/parser-siesta/h2o_relax/h2o.fdf
create mode 100644 parser/parser-siesta/h2o_relax/h2o.sh
create mode 100644 parser/parser-siesta/h2o_relax/h2o.times
create mode 100644 parser/parser-siesta/h2o_relax/h2o.xml
create mode 100644 parser/parser-siesta/h2o_relax/out
create mode 100644 parser/parser-siesta/h2o_relax/out.log
diff --git a/parser/parser-siesta/Al_slab/0_NORMAL_EXIT b/parser/parser-siesta/Al_slab/0_NORMAL_EXIT
new file mode 100644
index 0000000..e69de29
diff --git a/parser/parser-siesta/Al_slab/Al.ion b/parser/parser-siesta/Al_slab/Al.ion
new file mode 100644
index 0000000..b642695
--- /dev/null
+++ b/parser/parser-siesta/Al_slab/Al.ion
@@ -0,0 +1,5582 @@
+<preamble>
+
+<basis_specs>
+===============================================================================
+Al Z= 13 Mass= 26.980 Charge= 0.17977+309
+Lmxo=2 Lmxkb= 3 BasisType=split Semic=F
+L=0 Nsemic=0 Cnfigmx=3
+ n=1 nzeta=2 polorb=0
+ splnorm: 0.15000
+ vcte: 0.0000
+ rinn: 0.0000
+ qcoe: 0.0000
+ qyuk: 0.0000
+ qwid: 0.10000E-01
+ rcs: 5.9597 4.5268
+ lambdas: 1.0000 1.0000
+L=1 Nsemic=0 Cnfigmx=3
+ n=1 nzeta=2 polorb=0
+ splnorm: 0.15000
+ vcte: 0.0000
+ rinn: 0.0000
+ qcoe: 0.0000
+ qyuk: 0.0000
+ qwid: 0.10000E-01
+ rcs: 6.9242 5.1295
+ lambdas: 1.0000 1.0000
+L=2 Nsemic=0 Cnfigmx=3
+ n=1 nzeta=1 polorb=0
+ splnorm: 0.15000
+ vcte: 0.0000
+ rinn: 0.0000
+ qcoe: 0.0000
+ qyuk: 0.0000
+ qwid: 0.10000E-01
+ rcs: 5.2594
+ lambdas: 1.0000
+-------------------------------------------------------------------------------
+L=0 Nkbl=1 erefs:-0.57556
+L=1 Nkbl=1 erefs:-0.20505
+L=2 Nkbl=1 erefs: 0.23162E-02
+L=3 Nkbl=1 erefs: 0.34075E-02
+===============================================================================
+</basis_specs>
+
+<pseudopotential_header>
+ Al ca rel nc
+ ATM3 21-NOV-15 Troullier-Martins
+ 3s 2.00r r= 2.28/3p 1.00r r= 2.17/3d 0.00r r= 2.06/4f 0.00r r= 2.17/
+</pseudopotential_header>
+</preamble>
+Al # Symbol
+Al # Label
+ 13 # Atomic number
+ 3.00000000000 # Valence charge
+ 26.9800000000 # Mass
+ 6.52851300467 # Self energy
+ 2 5 # Lmax for basis, no. of nl orbitals
+ 3 4 # Lmax for projectors, no. of nl KB projectors
+# PAOs:__________________________
+ 0 3 1 0 2.000000 #orbital l, n, z, is_polarized, population
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diff --git a/parser/parser-siesta/Al_slab/Al.ion.xml b/parser/parser-siesta/Al_slab/Al.ion.xml
new file mode 100644
index 0000000..1f02b35
--- /dev/null
+++ b/parser/parser-siesta/Al_slab/Al.ion.xml
@@ -0,0 +1,6220 @@
+<ion version="0.1">
+<symbol> Al </symbol>
+<label> Al </label>
+<z> 13 </z>
+<valence> 3.00000000000 </valence>
+<mass> 26.9800000000 </mass>
+<self_energy> 6.52851300467 </self_energy>
+<lmax_basis> 2 </lmax_basis>
+<norbs_nl> 5 </norbs_nl>
+<lmax_projs> 3 </lmax_projs>
+<nprojs_nl> 4 </nprojs_nl>
+<preamble>
+
+<basis_specs>
+===============================================================================
+Al Z= 13 Mass= 26.980 Charge= 0.17977+309
+Lmxo=2 Lmxkb= 3 BasisType=split Semic=F
+L=0 Nsemic=0 Cnfigmx=3
+ n=1 nzeta=2 polorb=0
+ splnorm: 0.15000
+ vcte: 0.0000
+ rinn: 0.0000
+ qcoe: 0.0000
+ qyuk: 0.0000
+ qwid: 0.10000E-01
+ rcs: 5.9597 4.5268
+ lambdas: 1.0000 1.0000
+L=1 Nsemic=0 Cnfigmx=3
+ n=1 nzeta=2 polorb=0
+ splnorm: 0.15000
+ vcte: 0.0000
+ rinn: 0.0000
+ qcoe: 0.0000
+ qyuk: 0.0000
+ qwid: 0.10000E-01
+ rcs: 6.9242 5.1295
+ lambdas: 1.0000 1.0000
+L=2 Nsemic=0 Cnfigmx=3
+ n=1 nzeta=1 polorb=0
+ splnorm: 0.15000
+ vcte: 0.0000
+ rinn: 0.0000
+ qcoe: 0.0000
+ qyuk: 0.0000
+ qwid: 0.10000E-01
+ rcs: 5.2594
+ lambdas: 1.0000
+-------------------------------------------------------------------------------
+L=0 Nkbl=1 erefs:-0.57556
+L=1 Nkbl=1 erefs:-0.20505
+L=2 Nkbl=1 erefs: 0.23162E-02
+L=3 Nkbl=1 erefs: 0.34075E-02
+===============================================================================
+</basis_specs>
+
+<pseudopotential_header>
+ Al ca rel nc
+ ATM3 21-NOV-15 Troullier-Martins
+ 3s 2.00r r= 2.28/3p 1.00r r= 2.17/3d 0.00r r= 2.06/4f 0.00r r= 2.17/
+</pseudopotential_header>
+</preamble>
+<paos>
+<orbital
+ l=" 0"
+ n=" 3"
+ z=" 1"
+ ispol=" 0"
+ population=" 2.00000000000"
+ >
+<radfunc>
+<npts> 500 </npts>
+<delta> 0.119432687179E-01 </delta>
+<cutoff> 5.95969109024 </cutoff>
+<data>
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diff --git a/parser/parser-siesta/Al_slab/Al.psf b/parser/parser-siesta/Al_slab/Al.psf
new file mode 100644
index 0000000..cc45111
--- /dev/null
+++ b/parser/parser-siesta/Al_slab/Al.psf
@@ -0,0 +1,2691 @@
+ Al ca rel nc
+ ATM3 21-NOV-15 Troullier-Martins
+ 3s 2.00r r= 2.28/3p 1.00r r= 2.17/3d 0.00r r= 2.06/4f 0.00r r= 2.17/
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+ 0.126879201047E-37 0.409398849236E-38 0.130234085666E-38 0.408363115954E-39
+ 0.126192368858E-39 0.384241563785E-40 0.115260151962E-40 0.340545655566E-41
+ 0.990855534756E-42 0.283856794181E-42 0.800468589555E-43 0.222186033708E-43
+ 0.607700988956E-44 0.163522397142E-44 0.432802368606E-45 0.112651490318E-45
diff --git a/parser/parser-siesta/Al_slab/Al.sh b/parser/parser-siesta/Al_slab/Al.sh
new file mode 100644
index 0000000..f3d64a5
--- /dev/null
+++ b/parser/parser-siesta/Al_slab/Al.sh
@@ -0,0 +1,17 @@
+#!/bin/bash
+#SBATCH --nodes=1
+#SBATCH --time=30:00
+#SBATCH --ntasks=8
+#SBATCH -p debug
+#SBATCH --output=out.log
+#SBATCH --error=err.out.log
+#SBATCH --exclusive
+
+#load the environment
+
+ulimit -s unlimited
+export I_MPI_PMI_LIBRARY=/usr/lib64/libpmi.so
+export I_MPI_FABRICS=shm:dapl
+module load intel/2016a
+
+srun --resv-ports -N 1 -n 8 /home/andrea/siesta-4.0/Obj/siesta < input.fdf > out
\ No newline at end of file
diff --git a/parser/parser-siesta/Al_slab/Al_slab.BONDS b/parser/parser-siesta/Al_slab/Al_slab.BONDS
new file mode 100644
index 0000000..a935b9b
--- /dev/null
+++ b/parser/parser-siesta/Al_slab/Al_slab.BONDS
@@ -0,0 +1,144 @@
+Neighbors of: 1 Al at: 4.2118 5.9564 0.0000
+ 2 Al 2.7297 Ang. Really at: 0.0000 2.9783 0.0000
+ 2 Al 2.7297 Ang. Really at: 8.4237 2.9783 0.0000
+ 2 Al 2.7297 Ang. Really at: 0.0000 8.9347 0.0000
+ 2 Al 2.7297 Ang. Really at: 8.4237 8.9347 0.0000
+ 4 Al 2.8346 Ang. Really at: 7.0197 5.9564 4.5618
+ 3 Al 2.9771 Ang. Really at: 2.8079 2.9783 4.5618
+ 3 Al 2.9771 Ang. Really at: 2.8079 8.9347 4.5618
+ 1 Al 3.1520 Ang. Really at: 4.2118 11.9128 0.0000
+ 1 Al 3.1520 Ang. Really at: 4.2118 -0.0000 0.0000
+Neighbors of: 2 Al at: 8.4237 2.9783 0.0000
+ 1 Al 2.7297 Ang. Really at: 12.6355 5.9564 0.0000
+ 1 Al 2.7297 Ang. Really at: 4.2118 5.9564 0.0000
+ 1 Al 2.7297 Ang. Really at: 12.6355 -0.0000 0.0000
+ 1 Al 2.7297 Ang. Really at: 4.2118 -0.0000 0.0000
+ 3 Al 2.8346 Ang. Really at: 11.2315 2.9783 4.5618
+ 4 Al 2.9771 Ang. Really at: 7.0197 5.9564 4.5618
+ 4 Al 2.9771 Ang. Really at: 7.0197 -0.0000 4.5618
+ 2 Al 3.1520 Ang. Really at: 8.4237 8.9347 0.0000
+ 2 Al 3.1520 Ang. Really at: 8.4237 -2.9782 0.0000
+Neighbors of: 3 Al at: 2.8079 2.9783 4.5618
+ 4 Al 2.7297 Ang. Really at: 7.0197 5.9564 4.5618
+ 4 Al 2.7297 Ang. Really at: -1.4039 5.9564 4.5618
+ 4 Al 2.7297 Ang. Really at: 7.0197 -0.0000 4.5618
+ 4 Al 2.7297 Ang. Really at: -1.4039 -0.0000 4.5618
+ 2 Al 2.8346 Ang. Really at: 0.0000 2.9783 -0.0000
+ 5 Al 2.8346 Ang. Really at: 5.6158 2.9783 9.1236
+ 6 Al 2.9771 Ang. Really at: 1.4040 5.9564 9.1236
+ 1 Al 2.9771 Ang. Really at: 4.2118 5.9564 -0.0000
+ 6 Al 2.9771 Ang. Really at: 1.4040 -0.0000 9.1236
+ 1 Al 2.9771 Ang. Really at: 4.2118 -0.0000 -0.0000
+ 3 Al 3.1520 Ang. Really at: 2.8079 8.9347 4.5618
+ 3 Al 3.1520 Ang. Really at: 2.8079 -2.9782 4.5618
+Neighbors of: 4 Al at: 7.0197 5.9564 4.5618
+ 3 Al 2.7297 Ang. Really at: 2.8079 2.9783 4.5618
+ 3 Al 2.7297 Ang. Really at: 11.2315 2.9783 4.5618
+ 3 Al 2.7297 Ang. Really at: 2.8079 8.9347 4.5618
+ 3 Al 2.7297 Ang. Really at: 11.2315 8.9347 4.5618
+ 1 Al 2.8346 Ang. Really at: 4.2118 5.9564 -0.0000
+ 6 Al 2.8346 Ang. Really at: 9.8276 5.9564 9.1236
+ 5 Al 2.9771 Ang. Really at: 5.6158 2.9783 9.1236
+ 2 Al 2.9771 Ang. Really at: 8.4237 2.9783 -0.0000
+ 5 Al 2.9771 Ang. Really at: 5.6158 8.9347 9.1236
+ 2 Al 2.9771 Ang. Really at: 8.4237 8.9347 -0.0000
+ 4 Al 3.1520 Ang. Really at: 7.0197 11.9128 4.5618
+ 4 Al 3.1520 Ang. Really at: 7.0197 -0.0000 4.5618
+Neighbors of: 5 Al at: 5.6158 2.9783 9.1236
+ 6 Al 2.7297 Ang. Really at: 9.8276 5.9564 9.1236
+ 6 Al 2.7297 Ang. Really at: 1.4040 5.9564 9.1236
+ 6 Al 2.7297 Ang. Really at: 9.8276 -0.0000 9.1236
+ 6 Al 2.7297 Ang. Really at: 1.4040 -0.0000 9.1236
+ 8 Al 2.8346 Ang. Really at: 8.4237 2.9783 13.6854
+ 3 Al 2.8346 Ang. Really at: 2.8079 2.9783 4.5618
+ 4 Al 2.9771 Ang. Really at: 7.0197 5.9564 4.5618
+ 7 Al 2.9771 Ang. Really at: 4.2118 5.9564 13.6854
+ 4 Al 2.9771 Ang. Really at: 7.0197 -0.0000 4.5618
+ 7 Al 2.9771 Ang. Really at: 4.2118 -0.0000 13.6854
+ 5 Al 3.1520 Ang. Really at: 5.6158 8.9347 9.1236
+ 5 Al 3.1520 Ang. Really at: 5.6158 -2.9782 9.1236
+Neighbors of: 6 Al at: 9.8276 5.9564 9.1236
+ 5 Al 2.7297 Ang. Really at: 5.6158 2.9783 9.1236
+ 5 Al 2.7297 Ang. Really at: 14.0394 2.9783 9.1236
+ 5 Al 2.7297 Ang. Really at: 5.6158 8.9347 9.1236
+ 5 Al 2.7297 Ang. Really at: 14.0394 8.9347 9.1236
+ 7 Al 2.8346 Ang. Really at: 12.6355 5.9564 13.6854
+ 4 Al 2.8346 Ang. Really at: 7.0197 5.9564 4.5618
+ 3 Al 2.9771 Ang. Really at: 11.2315 2.9783 4.5618
+ 8 Al 2.9771 Ang. Really at: 8.4237 2.9783 13.6854
+ 3 Al 2.9771 Ang. Really at: 11.2315 8.9347 4.5618
+ 8 Al 2.9771 Ang. Really at: 8.4237 8.9347 13.6854
+ 6 Al 3.1520 Ang. Really at: 9.8276 11.9128 9.1236
+ 6 Al 3.1520 Ang. Really at: 9.8276 -0.0000 9.1236
+Neighbors of: 7 Al at: 4.2118 5.9564 13.6854
+ 8 Al 2.7297 Ang. Really at: 0.0000 2.9783 13.6854
+ 8 Al 2.7297 Ang. Really at: 8.4237 2.9783 13.6854
+ 8 Al 2.7297 Ang. Really at: 0.0000 8.9347 13.6854
+ 8 Al 2.7297 Ang. Really at: 8.4237 8.9347 13.6854
+ 6 Al 2.8346 Ang. Really at: 1.4040 5.9564 9.1236
+ 10 Al 2.8346 Ang. Really at: 7.0197 5.9564 18.2472
+ 9 Al 2.9771 Ang. Really at: 2.8079 2.9783 18.2472
+ 5 Al 2.9771 Ang. Really at: 5.6158 2.9783 9.1236
+ 9 Al 2.9771 Ang. Really at: 2.8079 8.9347 18.2472
+ 5 Al 2.9771 Ang. Really at: 5.6158 8.9347 9.1236
+ 7 Al 3.1520 Ang. Really at: 4.2118 11.9128 13.6854
+ 7 Al 3.1520 Ang. Really at: 4.2118 -0.0000 13.6854
+Neighbors of: 8 Al at: 8.4237 2.9783 13.6854
+ 7 Al 2.7297 Ang. Really at: 12.6355 5.9564 13.6854
+ 7 Al 2.7297 Ang. Really at: 4.2118 5.9564 13.6854
+ 7 Al 2.7297 Ang. Really at: 12.6355 -0.0000 13.6854
+ 7 Al 2.7297 Ang. Really at: 4.2118 -0.0000 13.6854
+ 9 Al 2.8346 Ang. Really at: 11.2315 2.9783 18.2472
+ 5 Al 2.8346 Ang. Really at: 5.6158 2.9783 9.1236
+ 6 Al 2.9771 Ang. Really at: 9.8276 5.9564 9.1236
+ 10 Al 2.9771 Ang. Really at: 7.0197 5.9564 18.2472
+ 6 Al 2.9771 Ang. Really at: 9.8276 -0.0000 9.1236
+ 10 Al 2.9771 Ang. Really at: 7.0197 -0.0000 18.2472
+ 8 Al 3.1520 Ang. Really at: 8.4237 8.9347 13.6854
+ 8 Al 3.1520 Ang. Really at: 8.4237 -2.9782 13.6854
+Neighbors of: 9 Al at: 2.8079 2.9783 18.2472
+ 10 Al 2.7297 Ang. Really at: 7.0197 5.9564 18.2472
+ 10 Al 2.7297 Ang. Really at: -1.4039 5.9564 18.2472
+ 10 Al 2.7297 Ang. Really at: 7.0197 -0.0000 18.2472
+ 10 Al 2.7297 Ang. Really at: -1.4039 -0.0000 18.2472
+ 8 Al 2.8346 Ang. Really at: 0.0000 2.9783 13.6854
+ 11 Al 2.8346 Ang. Really at: 5.6158 2.9783 22.8090
+ 12 Al 2.9771 Ang. Really at: 1.4040 5.9564 22.8090
+ 7 Al 2.9771 Ang. Really at: 4.2118 5.9564 13.6854
+ 12 Al 2.9771 Ang. Really at: 1.4040 -0.0000 22.8090
+ 7 Al 2.9771 Ang. Really at: 4.2118 -0.0000 13.6854
+ 9 Al 3.1520 Ang. Really at: 2.8079 8.9347 18.2472
+ 9 Al 3.1520 Ang. Really at: 2.8079 -2.9782 18.2472
+Neighbors of: 10 Al at: 7.0197 5.9564 18.2472
+ 9 Al 2.7297 Ang. Really at: 2.8079 2.9783 18.2472
+ 9 Al 2.7297 Ang. Really at: 11.2315 2.9783 18.2472
+ 9 Al 2.7297 Ang. Really at: 2.8079 8.9347 18.2472
+ 9 Al 2.7297 Ang. Really at: 11.2315 8.9347 18.2472
+ 7 Al 2.8346 Ang. Really at: 4.2118 5.9564 13.6854
+ 12 Al 2.8346 Ang. Really at: 9.8276 5.9564 22.8090
+ 11 Al 2.9771 Ang. Really at: 5.6158 2.9783 22.8090
+ 8 Al 2.9771 Ang. Really at: 8.4237 2.9783 13.6854
+ 11 Al 2.9771 Ang. Really at: 5.6158 8.9347 22.8090
+ 8 Al 2.9771 Ang. Really at: 8.4237 8.9347 13.6854
+ 10 Al 3.1520 Ang. Really at: 7.0197 11.9128 18.2472
+ 10 Al 3.1520 Ang. Really at: 7.0197 -0.0000 18.2472
+Neighbors of: 11 Al at: 5.6158 2.9783 22.8090
+ 12 Al 2.7297 Ang. Really at: 9.8276 5.9564 22.8090
+ 12 Al 2.7297 Ang. Really at: 1.4040 5.9564 22.8090
+ 12 Al 2.7297 Ang. Really at: 9.8276 -0.0000 22.8090
+ 12 Al 2.7297 Ang. Really at: 1.4040 -0.0000 22.8090
+ 9 Al 2.8346 Ang. Really at: 2.8079 2.9783 18.2472
+ 10 Al 2.9771 Ang. Really at: 7.0197 5.9564 18.2472
+ 10 Al 2.9771 Ang. Really at: 7.0197 -0.0000 18.2472
+ 11 Al 3.1520 Ang. Really at: 5.6158 8.9347 22.8090
+ 11 Al 3.1520 Ang. Really at: 5.6158 -2.9782 22.8090
+Neighbors of: 12 Al at: 9.8276 5.9564 22.8090
+ 11 Al 2.7297 Ang. Really at: 5.6158 2.9783 22.8090
+ 11 Al 2.7297 Ang. Really at: 14.0394 2.9783 22.8090
+ 11 Al 2.7297 Ang. Really at: 5.6158 8.9347 22.8090
+ 11 Al 2.7297 Ang. Really at: 14.0394 8.9347 22.8090
+ 10 Al 2.8346 Ang. Really at: 7.0197 5.9564 18.2472
+ 9 Al 2.9771 Ang. Really at: 11.2315 2.9783 18.2472
+ 9 Al 2.9771 Ang. Really at: 11.2315 8.9347 18.2472
+ 12 Al 3.1520 Ang. Really at: 9.8276 11.9128 22.8090
+ 12 Al 3.1520 Ang. Really at: 9.8276 -0.0000 22.8090
diff --git a/parser/parser-siesta/Al_slab/Al_slab.BONDS_FINAL b/parser/parser-siesta/Al_slab/Al_slab.BONDS_FINAL
new file mode 100644
index 0000000..a935b9b
--- /dev/null
+++ b/parser/parser-siesta/Al_slab/Al_slab.BONDS_FINAL
@@ -0,0 +1,144 @@
+Neighbors of: 1 Al at: 4.2118 5.9564 0.0000
+ 2 Al 2.7297 Ang. Really at: 0.0000 2.9783 0.0000
+ 2 Al 2.7297 Ang. Really at: 8.4237 2.9783 0.0000
+ 2 Al 2.7297 Ang. Really at: 0.0000 8.9347 0.0000
+ 2 Al 2.7297 Ang. Really at: 8.4237 8.9347 0.0000
+ 4 Al 2.8346 Ang. Really at: 7.0197 5.9564 4.5618
+ 3 Al 2.9771 Ang. Really at: 2.8079 2.9783 4.5618
+ 3 Al 2.9771 Ang. Really at: 2.8079 8.9347 4.5618
+ 1 Al 3.1520 Ang. Really at: 4.2118 11.9128 0.0000
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diff --git a/parser/parser-siesta/Al_slab/Al_slab.DM b/parser/parser-siesta/Al_slab/Al_slab.DM
new file mode 100644
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new file mode 100644
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diff --git a/parser/parser-siesta/Al_slab/Al_slab.FA b/parser/parser-siesta/Al_slab/Al_slab.FA
new file mode 100644
index 0000000..394f7eb
--- /dev/null
+++ b/parser/parser-siesta/Al_slab/Al_slab.FA
@@ -0,0 +1,13 @@
+ 12
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+ 10 0.021734 0.000053 -0.007276
+ 11 -0.026509 -0.000181 -0.248155
+ 12 -0.026503 0.000050 -0.248165
diff --git a/parser/parser-siesta/Al_slab/Al_slab.KP b/parser/parser-siesta/Al_slab/Al_slab.KP
new file mode 100644
index 0000000..bf0d8a3
--- /dev/null
+++ b/parser/parser-siesta/Al_slab/Al_slab.KP
@@ -0,0 +1,38 @@
+ 37
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diff --git a/parser/parser-siesta/Al_slab/Al_slab.ORB_INDX b/parser/parser-siesta/Al_slab/Al_slab.ORB_INDX
new file mode 100644
index 0000000..a9d1fb5
--- /dev/null
+++ b/parser/parser-siesta/Al_slab/Al_slab.ORB_INDX
@@ -0,0 +1,5482 @@
+ 156 5460 = orbitals in unit cell and supercell. See end of file.
+
+ io ia is spec iao n l m z p sym rc isc iuo
+ 1 1 1 Al 1 3 0 0 1 F s 5.960 0 0 0 1
+ 2 1 1 Al 2 3 0 0 2 F s 4.527 0 0 0 2
+ 3 1 1 Al 3 3 1 -1 1 F py 6.924 0 0 0 3
+ 4 1 1 Al 4 3 1 0 1 F pz 6.924 0 0 0 4
+ 5 1 1 Al 5 3 1 1 1 F px 6.924 0 0 0 5
+ 6 1 1 Al 6 3 1 -1 2 F py 5.130 0 0 0 6
+ 7 1 1 Al 7 3 1 0 2 F pz 5.130 0 0 0 7
+ 8 1 1 Al 8 3 1 1 2 F px 5.130 0 0 0 8
+ 9 1 1 Al 9 3 2 -2 1 F dxy 5.259 0 0 0 9
+ 10 1 1 Al 10 3 2 -1 1 F dyz 5.259 0 0 0 10
+ 11 1 1 Al 11 3 2 0 1 F dz2 5.259 0 0 0 11
+ 12 1 1 Al 12 3 2 1 1 F dxz 5.259 0 0 0 12
+ 13 1 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 0 0 13
+ 14 2 1 Al 1 3 0 0 1 F s 5.960 0 0 0 14
+ 15 2 1 Al 2 3 0 0 2 F s 4.527 0 0 0 15
+ 16 2 1 Al 3 3 1 -1 1 F py 6.924 0 0 0 16
+ 17 2 1 Al 4 3 1 0 1 F pz 6.924 0 0 0 17
+ 18 2 1 Al 5 3 1 1 1 F px 6.924 0 0 0 18
+ 19 2 1 Al 6 3 1 -1 2 F py 5.130 0 0 0 19
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+ 1885 145 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 2 0 13
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+ 1910 147 1 Al 12 3 2 1 1 F dxz 5.259 2 2 0 38
+ 1911 147 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 2 0 39
+ 1912 148 1 Al 1 3 0 0 1 F s 5.960 2 2 0 40
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+ 1914 148 1 Al 3 3 1 -1 1 F py 6.924 2 2 0 42
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+ 1923 148 1 Al 12 3 2 1 1 F dxz 5.259 2 2 0 51
+ 1924 148 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 2 0 52
+ 1925 149 1 Al 1 3 0 0 1 F s 5.960 2 2 0 53
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+ 1932 149 1 Al 8 3 1 1 2 F px 5.130 2 2 0 60
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+ 1936 149 1 Al 12 3 2 1 1 F dxz 5.259 2 2 0 64
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+ 1949 150 1 Al 12 3 2 1 1 F dxz 5.259 2 2 0 77
+ 1950 150 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 2 0 78
+ 1951 151 1 Al 1 3 0 0 1 F s 5.960 2 2 0 79
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+ 2012 155 1 Al 10 3 2 -1 1 F dyz 5.259 2 2 0 140
+ 2013 155 1 Al 11 3 2 0 1 F dz2 5.259 2 2 0 141
+ 2014 155 1 Al 12 3 2 1 1 F dxz 5.259 2 2 0 142
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+ 5140 396 1 Al 5 3 1 1 1 F px 6.924 2 -1 0 148
+ 5141 396 1 Al 6 3 1 -1 2 F py 5.130 2 -1 0 149
+ 5142 396 1 Al 7 3 1 0 2 F pz 5.130 2 -1 0 150
+ 5143 396 1 Al 8 3 1 1 2 F px 5.130 2 -1 0 151
+ 5144 396 1 Al 9 3 2 -2 1 F dxy 5.259 2 -1 0 152
+ 5145 396 1 Al 10 3 2 -1 1 F dyz 5.259 2 -1 0 153
+ 5146 396 1 Al 11 3 2 0 1 F dz2 5.259 2 -1 0 154
+ 5147 396 1 Al 12 3 2 1 1 F dxz 5.259 2 -1 0 155
+ 5148 396 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 -1 0 156
+ 5149 397 1 Al 1 3 0 0 1 F s 5.960 -2 -1 0 1
+ 5150 397 1 Al 2 3 0 0 2 F s 4.527 -2 -1 0 2
+ 5151 397 1 Al 3 3 1 -1 1 F py 6.924 -2 -1 0 3
+ 5152 397 1 Al 4 3 1 0 1 F pz 6.924 -2 -1 0 4
+ 5153 397 1 Al 5 3 1 1 1 F px 6.924 -2 -1 0 5
+ 5154 397 1 Al 6 3 1 -1 2 F py 5.130 -2 -1 0 6
+ 5155 397 1 Al 7 3 1 0 2 F pz 5.130 -2 -1 0 7
+ 5156 397 1 Al 8 3 1 1 2 F px 5.130 -2 -1 0 8
+ 5157 397 1 Al 9 3 2 -2 1 F dxy 5.259 -2 -1 0 9
+ 5158 397 1 Al 10 3 2 -1 1 F dyz 5.259 -2 -1 0 10
+ 5159 397 1 Al 11 3 2 0 1 F dz2 5.259 -2 -1 0 11
+ 5160 397 1 Al 12 3 2 1 1 F dxz 5.259 -2 -1 0 12
+ 5161 397 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 -1 0 13
+ 5162 398 1 Al 1 3 0 0 1 F s 5.960 -2 -1 0 14
+ 5163 398 1 Al 2 3 0 0 2 F s 4.527 -2 -1 0 15
+ 5164 398 1 Al 3 3 1 -1 1 F py 6.924 -2 -1 0 16
+ 5165 398 1 Al 4 3 1 0 1 F pz 6.924 -2 -1 0 17
+ 5166 398 1 Al 5 3 1 1 1 F px 6.924 -2 -1 0 18
+ 5167 398 1 Al 6 3 1 -1 2 F py 5.130 -2 -1 0 19
+ 5168 398 1 Al 7 3 1 0 2 F pz 5.130 -2 -1 0 20
+ 5169 398 1 Al 8 3 1 1 2 F px 5.130 -2 -1 0 21
+ 5170 398 1 Al 9 3 2 -2 1 F dxy 5.259 -2 -1 0 22
+ 5171 398 1 Al 10 3 2 -1 1 F dyz 5.259 -2 -1 0 23
+ 5172 398 1 Al 11 3 2 0 1 F dz2 5.259 -2 -1 0 24
+ 5173 398 1 Al 12 3 2 1 1 F dxz 5.259 -2 -1 0 25
+ 5174 398 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 -1 0 26
+ 5175 399 1 Al 1 3 0 0 1 F s 5.960 -2 -1 0 27
+ 5176 399 1 Al 2 3 0 0 2 F s 4.527 -2 -1 0 28
+ 5177 399 1 Al 3 3 1 -1 1 F py 6.924 -2 -1 0 29
+ 5178 399 1 Al 4 3 1 0 1 F pz 6.924 -2 -1 0 30
+ 5179 399 1 Al 5 3 1 1 1 F px 6.924 -2 -1 0 31
+ 5180 399 1 Al 6 3 1 -1 2 F py 5.130 -2 -1 0 32
+ 5181 399 1 Al 7 3 1 0 2 F pz 5.130 -2 -1 0 33
+ 5182 399 1 Al 8 3 1 1 2 F px 5.130 -2 -1 0 34
+ 5183 399 1 Al 9 3 2 -2 1 F dxy 5.259 -2 -1 0 35
+ 5184 399 1 Al 10 3 2 -1 1 F dyz 5.259 -2 -1 0 36
+ 5185 399 1 Al 11 3 2 0 1 F dz2 5.259 -2 -1 0 37
+ 5186 399 1 Al 12 3 2 1 1 F dxz 5.259 -2 -1 0 38
+ 5187 399 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 -1 0 39
+ 5188 400 1 Al 1 3 0 0 1 F s 5.960 -2 -1 0 40
+ 5189 400 1 Al 2 3 0 0 2 F s 4.527 -2 -1 0 41
+ 5190 400 1 Al 3 3 1 -1 1 F py 6.924 -2 -1 0 42
+ 5191 400 1 Al 4 3 1 0 1 F pz 6.924 -2 -1 0 43
+ 5192 400 1 Al 5 3 1 1 1 F px 6.924 -2 -1 0 44
+ 5193 400 1 Al 6 3 1 -1 2 F py 5.130 -2 -1 0 45
+ 5194 400 1 Al 7 3 1 0 2 F pz 5.130 -2 -1 0 46
+ 5195 400 1 Al 8 3 1 1 2 F px 5.130 -2 -1 0 47
+ 5196 400 1 Al 9 3 2 -2 1 F dxy 5.259 -2 -1 0 48
+ 5197 400 1 Al 10 3 2 -1 1 F dyz 5.259 -2 -1 0 49
+ 5198 400 1 Al 11 3 2 0 1 F dz2 5.259 -2 -1 0 50
+ 5199 400 1 Al 12 3 2 1 1 F dxz 5.259 -2 -1 0 51
+ 5200 400 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 -1 0 52
+ 5201 401 1 Al 1 3 0 0 1 F s 5.960 -2 -1 0 53
+ 5202 401 1 Al 2 3 0 0 2 F s 4.527 -2 -1 0 54
+ 5203 401 1 Al 3 3 1 -1 1 F py 6.924 -2 -1 0 55
+ 5204 401 1 Al 4 3 1 0 1 F pz 6.924 -2 -1 0 56
+ 5205 401 1 Al 5 3 1 1 1 F px 6.924 -2 -1 0 57
+ 5206 401 1 Al 6 3 1 -1 2 F py 5.130 -2 -1 0 58
+ 5207 401 1 Al 7 3 1 0 2 F pz 5.130 -2 -1 0 59
+ 5208 401 1 Al 8 3 1 1 2 F px 5.130 -2 -1 0 60
+ 5209 401 1 Al 9 3 2 -2 1 F dxy 5.259 -2 -1 0 61
+ 5210 401 1 Al 10 3 2 -1 1 F dyz 5.259 -2 -1 0 62
+ 5211 401 1 Al 11 3 2 0 1 F dz2 5.259 -2 -1 0 63
+ 5212 401 1 Al 12 3 2 1 1 F dxz 5.259 -2 -1 0 64
+ 5213 401 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 -1 0 65
+ 5214 402 1 Al 1 3 0 0 1 F s 5.960 -2 -1 0 66
+ 5215 402 1 Al 2 3 0 0 2 F s 4.527 -2 -1 0 67
+ 5216 402 1 Al 3 3 1 -1 1 F py 6.924 -2 -1 0 68
+ 5217 402 1 Al 4 3 1 0 1 F pz 6.924 -2 -1 0 69
+ 5218 402 1 Al 5 3 1 1 1 F px 6.924 -2 -1 0 70
+ 5219 402 1 Al 6 3 1 -1 2 F py 5.130 -2 -1 0 71
+ 5220 402 1 Al 7 3 1 0 2 F pz 5.130 -2 -1 0 72
+ 5221 402 1 Al 8 3 1 1 2 F px 5.130 -2 -1 0 73
+ 5222 402 1 Al 9 3 2 -2 1 F dxy 5.259 -2 -1 0 74
+ 5223 402 1 Al 10 3 2 -1 1 F dyz 5.259 -2 -1 0 75
+ 5224 402 1 Al 11 3 2 0 1 F dz2 5.259 -2 -1 0 76
+ 5225 402 1 Al 12 3 2 1 1 F dxz 5.259 -2 -1 0 77
+ 5226 402 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 -1 0 78
+ 5227 403 1 Al 1 3 0 0 1 F s 5.960 -2 -1 0 79
+ 5228 403 1 Al 2 3 0 0 2 F s 4.527 -2 -1 0 80
+ 5229 403 1 Al 3 3 1 -1 1 F py 6.924 -2 -1 0 81
+ 5230 403 1 Al 4 3 1 0 1 F pz 6.924 -2 -1 0 82
+ 5231 403 1 Al 5 3 1 1 1 F px 6.924 -2 -1 0 83
+ 5232 403 1 Al 6 3 1 -1 2 F py 5.130 -2 -1 0 84
+ 5233 403 1 Al 7 3 1 0 2 F pz 5.130 -2 -1 0 85
+ 5234 403 1 Al 8 3 1 1 2 F px 5.130 -2 -1 0 86
+ 5235 403 1 Al 9 3 2 -2 1 F dxy 5.259 -2 -1 0 87
+ 5236 403 1 Al 10 3 2 -1 1 F dyz 5.259 -2 -1 0 88
+ 5237 403 1 Al 11 3 2 0 1 F dz2 5.259 -2 -1 0 89
+ 5238 403 1 Al 12 3 2 1 1 F dxz 5.259 -2 -1 0 90
+ 5239 403 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 -1 0 91
+ 5240 404 1 Al 1 3 0 0 1 F s 5.960 -2 -1 0 92
+ 5241 404 1 Al 2 3 0 0 2 F s 4.527 -2 -1 0 93
+ 5242 404 1 Al 3 3 1 -1 1 F py 6.924 -2 -1 0 94
+ 5243 404 1 Al 4 3 1 0 1 F pz 6.924 -2 -1 0 95
+ 5244 404 1 Al 5 3 1 1 1 F px 6.924 -2 -1 0 96
+ 5245 404 1 Al 6 3 1 -1 2 F py 5.130 -2 -1 0 97
+ 5246 404 1 Al 7 3 1 0 2 F pz 5.130 -2 -1 0 98
+ 5247 404 1 Al 8 3 1 1 2 F px 5.130 -2 -1 0 99
+ 5248 404 1 Al 9 3 2 -2 1 F dxy 5.259 -2 -1 0 100
+ 5249 404 1 Al 10 3 2 -1 1 F dyz 5.259 -2 -1 0 101
+ 5250 404 1 Al 11 3 2 0 1 F dz2 5.259 -2 -1 0 102
+ 5251 404 1 Al 12 3 2 1 1 F dxz 5.259 -2 -1 0 103
+ 5252 404 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 -1 0 104
+ 5253 405 1 Al 1 3 0 0 1 F s 5.960 -2 -1 0 105
+ 5254 405 1 Al 2 3 0 0 2 F s 4.527 -2 -1 0 106
+ 5255 405 1 Al 3 3 1 -1 1 F py 6.924 -2 -1 0 107
+ 5256 405 1 Al 4 3 1 0 1 F pz 6.924 -2 -1 0 108
+ 5257 405 1 Al 5 3 1 1 1 F px 6.924 -2 -1 0 109
+ 5258 405 1 Al 6 3 1 -1 2 F py 5.130 -2 -1 0 110
+ 5259 405 1 Al 7 3 1 0 2 F pz 5.130 -2 -1 0 111
+ 5260 405 1 Al 8 3 1 1 2 F px 5.130 -2 -1 0 112
+ 5261 405 1 Al 9 3 2 -2 1 F dxy 5.259 -2 -1 0 113
+ 5262 405 1 Al 10 3 2 -1 1 F dyz 5.259 -2 -1 0 114
+ 5263 405 1 Al 11 3 2 0 1 F dz2 5.259 -2 -1 0 115
+ 5264 405 1 Al 12 3 2 1 1 F dxz 5.259 -2 -1 0 116
+ 5265 405 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 -1 0 117
+ 5266 406 1 Al 1 3 0 0 1 F s 5.960 -2 -1 0 118
+ 5267 406 1 Al 2 3 0 0 2 F s 4.527 -2 -1 0 119
+ 5268 406 1 Al 3 3 1 -1 1 F py 6.924 -2 -1 0 120
+ 5269 406 1 Al 4 3 1 0 1 F pz 6.924 -2 -1 0 121
+ 5270 406 1 Al 5 3 1 1 1 F px 6.924 -2 -1 0 122
+ 5271 406 1 Al 6 3 1 -1 2 F py 5.130 -2 -1 0 123
+ 5272 406 1 Al 7 3 1 0 2 F pz 5.130 -2 -1 0 124
+ 5273 406 1 Al 8 3 1 1 2 F px 5.130 -2 -1 0 125
+ 5274 406 1 Al 9 3 2 -2 1 F dxy 5.259 -2 -1 0 126
+ 5275 406 1 Al 10 3 2 -1 1 F dyz 5.259 -2 -1 0 127
+ 5276 406 1 Al 11 3 2 0 1 F dz2 5.259 -2 -1 0 128
+ 5277 406 1 Al 12 3 2 1 1 F dxz 5.259 -2 -1 0 129
+ 5278 406 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 -1 0 130
+ 5279 407 1 Al 1 3 0 0 1 F s 5.960 -2 -1 0 131
+ 5280 407 1 Al 2 3 0 0 2 F s 4.527 -2 -1 0 132
+ 5281 407 1 Al 3 3 1 -1 1 F py 6.924 -2 -1 0 133
+ 5282 407 1 Al 4 3 1 0 1 F pz 6.924 -2 -1 0 134
+ 5283 407 1 Al 5 3 1 1 1 F px 6.924 -2 -1 0 135
+ 5284 407 1 Al 6 3 1 -1 2 F py 5.130 -2 -1 0 136
+ 5285 407 1 Al 7 3 1 0 2 F pz 5.130 -2 -1 0 137
+ 5286 407 1 Al 8 3 1 1 2 F px 5.130 -2 -1 0 138
+ 5287 407 1 Al 9 3 2 -2 1 F dxy 5.259 -2 -1 0 139
+ 5288 407 1 Al 10 3 2 -1 1 F dyz 5.259 -2 -1 0 140
+ 5289 407 1 Al 11 3 2 0 1 F dz2 5.259 -2 -1 0 141
+ 5290 407 1 Al 12 3 2 1 1 F dxz 5.259 -2 -1 0 142
+ 5291 407 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 -1 0 143
+ 5292 408 1 Al 1 3 0 0 1 F s 5.960 -2 -1 0 144
+ 5293 408 1 Al 2 3 0 0 2 F s 4.527 -2 -1 0 145
+ 5294 408 1 Al 3 3 1 -1 1 F py 6.924 -2 -1 0 146
+ 5295 408 1 Al 4 3 1 0 1 F pz 6.924 -2 -1 0 147
+ 5296 408 1 Al 5 3 1 1 1 F px 6.924 -2 -1 0 148
+ 5297 408 1 Al 6 3 1 -1 2 F py 5.130 -2 -1 0 149
+ 5298 408 1 Al 7 3 1 0 2 F pz 5.130 -2 -1 0 150
+ 5299 408 1 Al 8 3 1 1 2 F px 5.130 -2 -1 0 151
+ 5300 408 1 Al 9 3 2 -2 1 F dxy 5.259 -2 -1 0 152
+ 5301 408 1 Al 10 3 2 -1 1 F dyz 5.259 -2 -1 0 153
+ 5302 408 1 Al 11 3 2 0 1 F dz2 5.259 -2 -1 0 154
+ 5303 408 1 Al 12 3 2 1 1 F dxz 5.259 -2 -1 0 155
+ 5304 408 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 -1 0 156
+ 5305 409 1 Al 1 3 0 0 1 F s 5.960 -1 -1 0 1
+ 5306 409 1 Al 2 3 0 0 2 F s 4.527 -1 -1 0 2
+ 5307 409 1 Al 3 3 1 -1 1 F py 6.924 -1 -1 0 3
+ 5308 409 1 Al 4 3 1 0 1 F pz 6.924 -1 -1 0 4
+ 5309 409 1 Al 5 3 1 1 1 F px 6.924 -1 -1 0 5
+ 5310 409 1 Al 6 3 1 -1 2 F py 5.130 -1 -1 0 6
+ 5311 409 1 Al 7 3 1 0 2 F pz 5.130 -1 -1 0 7
+ 5312 409 1 Al 8 3 1 1 2 F px 5.130 -1 -1 0 8
+ 5313 409 1 Al 9 3 2 -2 1 F dxy 5.259 -1 -1 0 9
+ 5314 409 1 Al 10 3 2 -1 1 F dyz 5.259 -1 -1 0 10
+ 5315 409 1 Al 11 3 2 0 1 F dz2 5.259 -1 -1 0 11
+ 5316 409 1 Al 12 3 2 1 1 F dxz 5.259 -1 -1 0 12
+ 5317 409 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 -1 0 13
+ 5318 410 1 Al 1 3 0 0 1 F s 5.960 -1 -1 0 14
+ 5319 410 1 Al 2 3 0 0 2 F s 4.527 -1 -1 0 15
+ 5320 410 1 Al 3 3 1 -1 1 F py 6.924 -1 -1 0 16
+ 5321 410 1 Al 4 3 1 0 1 F pz 6.924 -1 -1 0 17
+ 5322 410 1 Al 5 3 1 1 1 F px 6.924 -1 -1 0 18
+ 5323 410 1 Al 6 3 1 -1 2 F py 5.130 -1 -1 0 19
+ 5324 410 1 Al 7 3 1 0 2 F pz 5.130 -1 -1 0 20
+ 5325 410 1 Al 8 3 1 1 2 F px 5.130 -1 -1 0 21
+ 5326 410 1 Al 9 3 2 -2 1 F dxy 5.259 -1 -1 0 22
+ 5327 410 1 Al 10 3 2 -1 1 F dyz 5.259 -1 -1 0 23
+ 5328 410 1 Al 11 3 2 0 1 F dz2 5.259 -1 -1 0 24
+ 5329 410 1 Al 12 3 2 1 1 F dxz 5.259 -1 -1 0 25
+ 5330 410 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 -1 0 26
+ 5331 411 1 Al 1 3 0 0 1 F s 5.960 -1 -1 0 27
+ 5332 411 1 Al 2 3 0 0 2 F s 4.527 -1 -1 0 28
+ 5333 411 1 Al 3 3 1 -1 1 F py 6.924 -1 -1 0 29
+ 5334 411 1 Al 4 3 1 0 1 F pz 6.924 -1 -1 0 30
+ 5335 411 1 Al 5 3 1 1 1 F px 6.924 -1 -1 0 31
+ 5336 411 1 Al 6 3 1 -1 2 F py 5.130 -1 -1 0 32
+ 5337 411 1 Al 7 3 1 0 2 F pz 5.130 -1 -1 0 33
+ 5338 411 1 Al 8 3 1 1 2 F px 5.130 -1 -1 0 34
+ 5339 411 1 Al 9 3 2 -2 1 F dxy 5.259 -1 -1 0 35
+ 5340 411 1 Al 10 3 2 -1 1 F dyz 5.259 -1 -1 0 36
+ 5341 411 1 Al 11 3 2 0 1 F dz2 5.259 -1 -1 0 37
+ 5342 411 1 Al 12 3 2 1 1 F dxz 5.259 -1 -1 0 38
+ 5343 411 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 -1 0 39
+ 5344 412 1 Al 1 3 0 0 1 F s 5.960 -1 -1 0 40
+ 5345 412 1 Al 2 3 0 0 2 F s 4.527 -1 -1 0 41
+ 5346 412 1 Al 3 3 1 -1 1 F py 6.924 -1 -1 0 42
+ 5347 412 1 Al 4 3 1 0 1 F pz 6.924 -1 -1 0 43
+ 5348 412 1 Al 5 3 1 1 1 F px 6.924 -1 -1 0 44
+ 5349 412 1 Al 6 3 1 -1 2 F py 5.130 -1 -1 0 45
+ 5350 412 1 Al 7 3 1 0 2 F pz 5.130 -1 -1 0 46
+ 5351 412 1 Al 8 3 1 1 2 F px 5.130 -1 -1 0 47
+ 5352 412 1 Al 9 3 2 -2 1 F dxy 5.259 -1 -1 0 48
+ 5353 412 1 Al 10 3 2 -1 1 F dyz 5.259 -1 -1 0 49
+ 5354 412 1 Al 11 3 2 0 1 F dz2 5.259 -1 -1 0 50
+ 5355 412 1 Al 12 3 2 1 1 F dxz 5.259 -1 -1 0 51
+ 5356 412 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 -1 0 52
+ 5357 413 1 Al 1 3 0 0 1 F s 5.960 -1 -1 0 53
+ 5358 413 1 Al 2 3 0 0 2 F s 4.527 -1 -1 0 54
+ 5359 413 1 Al 3 3 1 -1 1 F py 6.924 -1 -1 0 55
+ 5360 413 1 Al 4 3 1 0 1 F pz 6.924 -1 -1 0 56
+ 5361 413 1 Al 5 3 1 1 1 F px 6.924 -1 -1 0 57
+ 5362 413 1 Al 6 3 1 -1 2 F py 5.130 -1 -1 0 58
+ 5363 413 1 Al 7 3 1 0 2 F pz 5.130 -1 -1 0 59
+ 5364 413 1 Al 8 3 1 1 2 F px 5.130 -1 -1 0 60
+ 5365 413 1 Al 9 3 2 -2 1 F dxy 5.259 -1 -1 0 61
+ 5366 413 1 Al 10 3 2 -1 1 F dyz 5.259 -1 -1 0 62
+ 5367 413 1 Al 11 3 2 0 1 F dz2 5.259 -1 -1 0 63
+ 5368 413 1 Al 12 3 2 1 1 F dxz 5.259 -1 -1 0 64
+ 5369 413 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 -1 0 65
+ 5370 414 1 Al 1 3 0 0 1 F s 5.960 -1 -1 0 66
+ 5371 414 1 Al 2 3 0 0 2 F s 4.527 -1 -1 0 67
+ 5372 414 1 Al 3 3 1 -1 1 F py 6.924 -1 -1 0 68
+ 5373 414 1 Al 4 3 1 0 1 F pz 6.924 -1 -1 0 69
+ 5374 414 1 Al 5 3 1 1 1 F px 6.924 -1 -1 0 70
+ 5375 414 1 Al 6 3 1 -1 2 F py 5.130 -1 -1 0 71
+ 5376 414 1 Al 7 3 1 0 2 F pz 5.130 -1 -1 0 72
+ 5377 414 1 Al 8 3 1 1 2 F px 5.130 -1 -1 0 73
+ 5378 414 1 Al 9 3 2 -2 1 F dxy 5.259 -1 -1 0 74
+ 5379 414 1 Al 10 3 2 -1 1 F dyz 5.259 -1 -1 0 75
+ 5380 414 1 Al 11 3 2 0 1 F dz2 5.259 -1 -1 0 76
+ 5381 414 1 Al 12 3 2 1 1 F dxz 5.259 -1 -1 0 77
+ 5382 414 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 -1 0 78
+ 5383 415 1 Al 1 3 0 0 1 F s 5.960 -1 -1 0 79
+ 5384 415 1 Al 2 3 0 0 2 F s 4.527 -1 -1 0 80
+ 5385 415 1 Al 3 3 1 -1 1 F py 6.924 -1 -1 0 81
+ 5386 415 1 Al 4 3 1 0 1 F pz 6.924 -1 -1 0 82
+ 5387 415 1 Al 5 3 1 1 1 F px 6.924 -1 -1 0 83
+ 5388 415 1 Al 6 3 1 -1 2 F py 5.130 -1 -1 0 84
+ 5389 415 1 Al 7 3 1 0 2 F pz 5.130 -1 -1 0 85
+ 5390 415 1 Al 8 3 1 1 2 F px 5.130 -1 -1 0 86
+ 5391 415 1 Al 9 3 2 -2 1 F dxy 5.259 -1 -1 0 87
+ 5392 415 1 Al 10 3 2 -1 1 F dyz 5.259 -1 -1 0 88
+ 5393 415 1 Al 11 3 2 0 1 F dz2 5.259 -1 -1 0 89
+ 5394 415 1 Al 12 3 2 1 1 F dxz 5.259 -1 -1 0 90
+ 5395 415 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 -1 0 91
+ 5396 416 1 Al 1 3 0 0 1 F s 5.960 -1 -1 0 92
+ 5397 416 1 Al 2 3 0 0 2 F s 4.527 -1 -1 0 93
+ 5398 416 1 Al 3 3 1 -1 1 F py 6.924 -1 -1 0 94
+ 5399 416 1 Al 4 3 1 0 1 F pz 6.924 -1 -1 0 95
+ 5400 416 1 Al 5 3 1 1 1 F px 6.924 -1 -1 0 96
+ 5401 416 1 Al 6 3 1 -1 2 F py 5.130 -1 -1 0 97
+ 5402 416 1 Al 7 3 1 0 2 F pz 5.130 -1 -1 0 98
+ 5403 416 1 Al 8 3 1 1 2 F px 5.130 -1 -1 0 99
+ 5404 416 1 Al 9 3 2 -2 1 F dxy 5.259 -1 -1 0 100
+ 5405 416 1 Al 10 3 2 -1 1 F dyz 5.259 -1 -1 0 101
+ 5406 416 1 Al 11 3 2 0 1 F dz2 5.259 -1 -1 0 102
+ 5407 416 1 Al 12 3 2 1 1 F dxz 5.259 -1 -1 0 103
+ 5408 416 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 -1 0 104
+ 5409 417 1 Al 1 3 0 0 1 F s 5.960 -1 -1 0 105
+ 5410 417 1 Al 2 3 0 0 2 F s 4.527 -1 -1 0 106
+ 5411 417 1 Al 3 3 1 -1 1 F py 6.924 -1 -1 0 107
+ 5412 417 1 Al 4 3 1 0 1 F pz 6.924 -1 -1 0 108
+ 5413 417 1 Al 5 3 1 1 1 F px 6.924 -1 -1 0 109
+ 5414 417 1 Al 6 3 1 -1 2 F py 5.130 -1 -1 0 110
+ 5415 417 1 Al 7 3 1 0 2 F pz 5.130 -1 -1 0 111
+ 5416 417 1 Al 8 3 1 1 2 F px 5.130 -1 -1 0 112
+ 5417 417 1 Al 9 3 2 -2 1 F dxy 5.259 -1 -1 0 113
+ 5418 417 1 Al 10 3 2 -1 1 F dyz 5.259 -1 -1 0 114
+ 5419 417 1 Al 11 3 2 0 1 F dz2 5.259 -1 -1 0 115
+ 5420 417 1 Al 12 3 2 1 1 F dxz 5.259 -1 -1 0 116
+ 5421 417 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 -1 0 117
+ 5422 418 1 Al 1 3 0 0 1 F s 5.960 -1 -1 0 118
+ 5423 418 1 Al 2 3 0 0 2 F s 4.527 -1 -1 0 119
+ 5424 418 1 Al 3 3 1 -1 1 F py 6.924 -1 -1 0 120
+ 5425 418 1 Al 4 3 1 0 1 F pz 6.924 -1 -1 0 121
+ 5426 418 1 Al 5 3 1 1 1 F px 6.924 -1 -1 0 122
+ 5427 418 1 Al 6 3 1 -1 2 F py 5.130 -1 -1 0 123
+ 5428 418 1 Al 7 3 1 0 2 F pz 5.130 -1 -1 0 124
+ 5429 418 1 Al 8 3 1 1 2 F px 5.130 -1 -1 0 125
+ 5430 418 1 Al 9 3 2 -2 1 F dxy 5.259 -1 -1 0 126
+ 5431 418 1 Al 10 3 2 -1 1 F dyz 5.259 -1 -1 0 127
+ 5432 418 1 Al 11 3 2 0 1 F dz2 5.259 -1 -1 0 128
+ 5433 418 1 Al 12 3 2 1 1 F dxz 5.259 -1 -1 0 129
+ 5434 418 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 -1 0 130
+ 5435 419 1 Al 1 3 0 0 1 F s 5.960 -1 -1 0 131
+ 5436 419 1 Al 2 3 0 0 2 F s 4.527 -1 -1 0 132
+ 5437 419 1 Al 3 3 1 -1 1 F py 6.924 -1 -1 0 133
+ 5438 419 1 Al 4 3 1 0 1 F pz 6.924 -1 -1 0 134
+ 5439 419 1 Al 5 3 1 1 1 F px 6.924 -1 -1 0 135
+ 5440 419 1 Al 6 3 1 -1 2 F py 5.130 -1 -1 0 136
+ 5441 419 1 Al 7 3 1 0 2 F pz 5.130 -1 -1 0 137
+ 5442 419 1 Al 8 3 1 1 2 F px 5.130 -1 -1 0 138
+ 5443 419 1 Al 9 3 2 -2 1 F dxy 5.259 -1 -1 0 139
+ 5444 419 1 Al 10 3 2 -1 1 F dyz 5.259 -1 -1 0 140
+ 5445 419 1 Al 11 3 2 0 1 F dz2 5.259 -1 -1 0 141
+ 5446 419 1 Al 12 3 2 1 1 F dxz 5.259 -1 -1 0 142
+ 5447 419 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 -1 0 143
+ 5448 420 1 Al 1 3 0 0 1 F s 5.960 -1 -1 0 144
+ 5449 420 1 Al 2 3 0 0 2 F s 4.527 -1 -1 0 145
+ 5450 420 1 Al 3 3 1 -1 1 F py 6.924 -1 -1 0 146
+ 5451 420 1 Al 4 3 1 0 1 F pz 6.924 -1 -1 0 147
+ 5452 420 1 Al 5 3 1 1 1 F px 6.924 -1 -1 0 148
+ 5453 420 1 Al 6 3 1 -1 2 F py 5.130 -1 -1 0 149
+ 5454 420 1 Al 7 3 1 0 2 F pz 5.130 -1 -1 0 150
+ 5455 420 1 Al 8 3 1 1 2 F px 5.130 -1 -1 0 151
+ 5456 420 1 Al 9 3 2 -2 1 F dxy 5.259 -1 -1 0 152
+ 5457 420 1 Al 10 3 2 -1 1 F dyz 5.259 -1 -1 0 153
+ 5458 420 1 Al 11 3 2 0 1 F dz2 5.259 -1 -1 0 154
+ 5459 420 1 Al 12 3 2 1 1 F dxz 5.259 -1 -1 0 155
+ 5460 420 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 -1 0 156
+
+Column codes:
+ io = Orbital index in supercell
+ ia = Atom to which orbital belongs
+ is = Atomic species index
+spec = Atomic species label
+ iao = Orbital index within atom
+ n = Principal quantum number
+ l = Angular mumentum quantum number
+ m = Magnetic quantum number of (real) orbital:
+ m<0 => sin(m*phi), m>=0 => cos(m*phi)
+ z = Zeta index of orbital
+ p = Is this a polarization orbital? (False|True)
+ sym = Symmetry name of real orbital
+ rc = Cutoff radius of orbital (Bohr)
+ isc = Unit cell indexes to which orbital belongs:
+ center(io) = center(iuo) + sum_(i=1:3) cell_vec(i) * isc(i)
+ iuo = Equivalent orbital in first unit cell
+
diff --git a/parser/parser-siesta/Al_slab/Al_slab.STRUCT_OUT b/parser/parser-siesta/Al_slab/Al_slab.STRUCT_OUT
new file mode 100644
index 0000000..049176e
--- /dev/null
+++ b/parser/parser-siesta/Al_slab/Al_slab.STRUCT_OUT
@@ -0,0 +1,16 @@
+ 4.457602528 0.000000000 0.000000000
+ 0.000000000 3.152000000 0.000000000
+ 0.000000000 0.000000000 30.000000000
+ 12
+ 1 13 0.499999941 1.000000000 0.000000000
+ 1 13 1.000000779 0.500007614 0.000000000
+ 1 13 0.333333443 0.500007614 0.080466667
+ 1 13 0.833333160 1.000000000 0.080466667
+ 1 13 0.666668008 0.500007614 0.160933333
+ 1 13 1.166667725 1.000000000 0.160933333
+ 1 13 0.499999941 1.000000000 0.241400000
+ 1 13 1.000000779 0.500007614 0.241400000
+ 1 13 0.333333443 0.500007614 0.321866667
+ 1 13 0.833333160 1.000000000 0.321866667
+ 1 13 0.666668008 0.500007614 0.402333333
+ 1 13 1.166667725 1.000000000 0.402333333
diff --git a/parser/parser-siesta/Al_slab/Al_slab.XV b/parser/parser-siesta/Al_slab/Al_slab.XV
new file mode 100644
index 0000000..17322c5
--- /dev/null
+++ b/parser/parser-siesta/Al_slab/Al_slab.XV
@@ -0,0 +1,16 @@
+ 8.423651308 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
+ 0.000000000 5.956419119 0.000000000 0.000000000 0.000000000 0.000000000
+ 0.000000000 0.000000000 56.691806333 0.000000000 0.000000000 0.000000000
+ 12
+ 1 13 4.211825155 5.956419119 0.000000000 0.000000000 0.000000000 0.000000000
+ 1 13 8.423657869 2.978254913 0.000000000 0.000000000 0.000000000 0.000000000
+ 1 13 2.807884696 2.978254913 4.561800683 0.000000000 0.000000000 0.000000000
+ 1 13 7.019707962 5.956419119 4.561800683 0.000000000 0.000000000 0.000000000
+ 1 13 5.615778841 2.978254913 9.123601366 0.000000000 0.000000000 0.000000000
+ 1 13 9.827602107 5.956419119 9.123601366 0.000000000 0.000000000 0.000000000
+ 1 13 4.211825155 5.956419119 13.685402049 0.000000000 0.000000000 0.000000000
+ 1 13 8.423657869 2.978254913 13.685402049 0.000000000 0.000000000 0.000000000
+ 1 13 2.807884696 2.978254913 18.247202732 0.000000000 0.000000000 0.000000000
+ 1 13 7.019707962 5.956419119 18.247202732 0.000000000 0.000000000 0.000000000
+ 1 13 5.615778841 2.978254913 22.809003415 0.000000000 0.000000000 0.000000000
+ 1 13 9.827602107 5.956419119 22.809003415 0.000000000 0.000000000 0.000000000
diff --git a/parser/parser-siesta/Al_slab/Al_slab.alloc b/parser/parser-siesta/Al_slab/Al_slab.alloc
new file mode 100644
index 0000000..f87a821
--- /dev/null
+++ b/parser/parser-siesta/Al_slab/Al_slab.alloc
@@ -0,0 +1,33 @@
+
+
+Allocation summary at 2016/07/07 09:12:07.828 +02:00
+
+Present memory all nodes : 0.000000 MB
+Added peak mem all nodes : 0.000000 MB
+Min peak memory in a node: 0.000000 MB
+Max peak memory in a node: 0.000000 MB
+
+Maximum peak of memory occurred in node: 0
+
+Present memory allocation: 0.000000 MB
+Maximum memory allocation: 0.000000 MB
+Occurred after allocating:
+In routine:
+
+
+
+Allocation summary at 2016/07/07 09:12:07.831 +02:00
+
+Present memory all nodes : 0.000000 MB
+Added peak mem all nodes : 0.000000 MB
+Min peak memory in a node: 0.000000 MB
+Max peak memory in a node: 0.000000 MB
+
+Maximum peak of memory occurred in node: 2
+
+Present memory allocation: 0.000000 MB
+Maximum memory allocation: 0.000000 MB
+Occurred after allocating:
+In routine:
+urred after allocating:
+In routine:
diff --git a/parser/parser-siesta/Al_slab/Al_slab.times b/parser/parser-siesta/Al_slab/Al_slab.times
new file mode 100644
index 0000000..bad5f1c
--- /dev/null
+++ b/parser/parser-siesta/Al_slab/Al_slab.times
@@ -0,0 +1,72 @@
+
+timer: Number of nodes = 8
+timer: Busiest calculating node was node = 1
+timer: Times refer to node = 1
+timer: Total elapsed wall-clock time (sec) = 58.588
+timer: CPU times (sec):
+Calc: Sum, Avge, myNode, Avg/Max = 468.079 58.510 58.610 0.998
+No communications time available. Compile with -DMPI_TIMING
+Tot: Sum, Avge, myNode, Avg/Max = 468.079 58.510 58.610 0.998
+Program times printed if > 0.000E+00 of total
+
+Program Calls Prg.com Prg.com Prg.tot Prg.tot Nod.avg
+ /Tot.com /Tot.tot/Nod.max
+siesta 1 0.000 0.0000 58.610 1.0000 0.998
+Setup 1 0.000 0.0000 0.425 0.0073 0.994
+IterGeom 1 0.000 0.0000 58.113 0.9915 0.998
+state_init 1 0.000 0.0000 0.291 0.0050 0.968
+hsparse 1 0.000 0.0000 0.017 0.0003 0.810
+overlap 1 0.000 0.0000 0.183 0.0031 0.986
+Setup_H0 1 0.000 0.0000 3.826 0.0653 1.000
+naefs 2 0.000 0.0000 0.002 0.0000 0.624
+MolMec 2 0.000 0.0000 0.001 0.0000 0.125
+kinefsm 2 0.000 0.0000 0.184 0.0031 0.972
+nlefsm 2 0.000 0.0000 1.433 0.0244 0.818
+DHSCF_Init 1 0.000 0.0000 2.724 0.0465 0.935
+DHSCF1 1 0.000 0.0000 0.115 0.0020 0.987
+INITMESH 3 0.000 0.0000 0.212 0.0036 0.493
+DHSCF2 1 0.000 0.0000 2.608 0.0445 0.932
+REMESH 1 0.000 0.0000 0.506 0.0086 0.717
+SPLOAD 2 0.000 0.0000 0.212 0.0036 0.493
+REORD 5 0.000 0.0000 0.001 0.0000 0.624
+PHION 1 0.000 0.0000 1.071 0.0183 0.682
+COMM_BSC 35 0.000 0.0000 0.728 0.0124 0.536
+POISON 17 0.000 0.0000 0.804 0.0137 0.985
+fft 34 0.000 0.0000 0.757 0.0129 0.987
+IterSCF 15 0.000 0.0000 49.745 0.8488 0.998
+setup_H 15 0.000 0.0000 19.843 0.3386 1.000
+DHSCF 16 0.000 0.0000 22.749 0.3881 0.980
+DHSCF3 16 0.000 0.0000 21.141 0.3607 1.000
+rhoofd 16 0.000 0.0000 10.373 0.1770 0.950
+cellXC 16 0.000 0.0000 0.566 0.0097 0.988
+vmat 16 0.000 0.0000 8.671 0.1479 0.997
+compute_dm 15 0.000 0.0000 29.581 0.5047 0.997
+diagon 15 0.000 0.0000 29.344 0.5007 0.997
+c-eigval 555 0.000 0.0000 13.957 0.2381 0.994
+c-buildHS 555 0.000 0.0000 0.172 0.0029 0.653
+cdiag 1110 0.000 0.0000 28.297 0.4828 0.990
+cdiag1 1110 0.000 0.0000 0.865 0.0148 0.790
+cdiag2 1110 0.000 0.0000 3.576 0.0610 0.942
+cdiag3 1110 0.000 0.0000 22.031 0.3759 0.980
+cdiag4 1110 0.000 0.0000 0.643 0.0110 0.895
+c-eigvec 555 0.000 0.0000 14.805 0.2526 0.991
+c-buildD 555 0.000 0.0000 0.526 0.0090 0.833
+MIXER 14 0.000 0.0000 0.033 0.0006 0.909
+WriteDM 15 0.000 0.0000 0.308 0.0053 0.988
+PostSCF 1 0.000 0.0000 4.230 0.0722 1.000
+DHSCF4 1 0.000 0.0000 1.607 0.0274 0.782
+dfscf 1 0.000 0.0000 1.325 0.0226 0.750
+overfsm 1 0.000 0.0000 0.012 0.0002 0.813
+No communications time available. Compile with -DMPI_TIMING
+
+Definitions:
+Program: Name of a time-profiled routine (or code section)
+Calls: Number of profiled calls to a program
+Prg.com: CPU time in communications in one program in one node
+Tot.com: CPU time in communications in all progs. in one node
+Prg.tot: total CPU time in one program in one node
+Tot.tot: total CPU time in all programs in one node
+Nod.avg: average calculation time in one program across nodes
+Nod.max: maximum calculation time in one program across nodes
+Calculation time: CPU time excluding communications
+
diff --git a/parser/parser-siesta/Al_slab/Al_slab.xml b/parser/parser-siesta/Al_slab/Al_slab.xml
new file mode 100644
index 0000000..4b35584
--- /dev/null
+++ b/parser/parser-siesta/Al_slab/Al_slab.xml
@@ -0,0 +1,872 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<cml convention="CMLComp" fileId="Al_slab.xml" xmlns="http://www.xml-cml.org/schema" xmlns:siesta="http://www.uam.es/siesta/namespace" xmlns:siestaUnits="http://www.uam.es/siesta/namespace/units" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:fpx="http://www.uszla.me.uk/fpx" xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:units="http://www.uszla.me.uk/FoX/units" xmlns:cmlUnits="http://www.xml-cml.org/units/units" xmlns:siUnits="http://www.xml-cml.org/units/siUnits" xmlns:atomicUnits="http://www.xml-cml.org/units/atomic">
+ <metadata name="UUID" content="8f79bdc0-4433-11e6-7500-3995ff39fca8"/>
+ <metadataList>
+ <metadata name="siesta:Program" content="Siesta"/>
+ <metadata name="siesta:Version" content="siesta-4.0--500"/>
+ <metadata name="siesta:Arch" content="mpiifort"/>
+ <metadata name="siesta:Flags" content="mpiifort -O2"/>
+ <metadata name="siesta:StartTime" content="2016-07-07T09-11-09"/>
+ <metadata name="siesta:Mode" content="Parallel"/>
+ <metadata name="siesta:Nodes" content=" 8"/>
+ <metadata name="siesta:NetCDF" content="false"/>
+ </metadataList>
+ <module title="Initial System">
+ <molecule>
+ <atomArray>
+ <atom elementType="Al" x3="2.228801000000e0" y3="3.152000000000e0" z3="0.000000000000e0" ref="siesta:e001"/>
+ <atom elementType="Al" x3="4.457606000000e0" y3="1.576024000000e0" z3="0.000000000000e0" ref="siesta:e001"/>
+ <atom elementType="Al" x3="1.485868000000e0" y3="1.576024000000e0" z3="2.414000000000e0" ref="siesta:e001"/>
+ <atom elementType="Al" x3="3.714668000000e0" y3="3.152000000000e0" z3="2.414000000000e0" ref="siesta:e001"/>
+ <atom elementType="Al" x3="2.971741000000e0" y3="1.576024000000e0" z3="4.828000000000e0" ref="siesta:e001"/>
+ <atom elementType="Al" x3="5.200541000000e0" y3="3.152000000000e0" z3="4.828000000000e0" ref="siesta:e001"/>
+ <atom elementType="Al" x3="2.228801000000e0" y3="3.152000000000e0" z3="7.242000000000e0" ref="siesta:e001"/>
+ <atom elementType="Al" x3="4.457606000000e0" y3="1.576024000000e0" z3="7.242000000000e0" ref="siesta:e001"/>
+ <atom elementType="Al" x3="1.485868000000e0" y3="1.576024000000e0" z3="9.656000000000e0" ref="siesta:e001"/>
+ <atom elementType="Al" x3="3.714668000000e0" y3="3.152000000000e0" z3="9.656000000000e0" ref="siesta:e001"/>
+ <atom elementType="Al" x3="2.971741000000e0" y3="1.576024000000e0" z3="1.207000000000e1" ref="siesta:e001"/>
+ <atom elementType="Al" x3="5.200541000000e0" y3="3.152000000000e0" z3="1.207000000000e1" ref="siesta:e001"/>
+ </atomArray>
+ </molecule>
+ <lattice dictRef="siesta:ucell">
+ <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">8.423651307597e0 0.000000000000e0 0.000000000000e0</latticeVector>
+ <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">0.000000000000e0 5.956419118745e0 0.000000000000e0</latticeVector>
+ <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">0.000000000000e0 0.000000000000e0 5.669180633323e1</latticeVector>
+ </lattice>
+ <property dictRef="siesta:shape">
+ <scalar dataType="xsd:string">slab</scalar>
+ </property>
+ </module>
+ <parameterList title="Input Parameters">
+ <parameter dictRef="siesta:sname" name="SystemName">
+ <scalar dataType="xsd:string">Al_slab</scalar>
+ </parameter>
+ <parameter dictRef="siesta:slabel" name="SystemLabel">
+ <scalar dataType="xsd:string">Al_slab</scalar>
+ </parameter>
+ <parameter dictRef="siesta:verbosity" name="LongOutput">
+ <scalar dataType="xsd:boolean">false</scalar>
+ </parameter>
+ <parameter title="NumberOfSpecies" dictRef="siesta:ns">
+ <scalar dataType="xsd:integer" units="cmlUnits:countable">1</scalar>
+ </parameter>
+ <parameter name="WriteDenChar">
+ <scalar dataType="xsd:boolean">false</scalar>
+ </parameter>
+ <parameter name="WriteMullikenPop">
+ <scalar dataType="xsd:integer" units="cmlUnits:dimensionless">0</scalar>
+ </parameter>
+ <parameter dictRef="siesta:g2max" name="MeshCutOff">
+ <scalar dataType="fpx:real" units="siestaUnits:Ry">4.000000000000e2</scalar>
+ </parameter>
+ <parameter dictRef="siesta:NetCharge" name="NetCharge">
+ <scalar dataType="fpx:real" units="siestaUnits:e__">0.000000000000e0</scalar>
+ </parameter>
+ <parameter dictRef="siesta:maxscf" name="MaxSCFIterations">
+ <scalar dataType="xsd:integer" units="cmlUnits:countable">10000</scalar>
+ </parameter>
+ <parameter dictRef="siesta:minscf" name="MinSCFIterations">
+ <scalar dataType="xsd:integer" units="cmlUnits:countable">0</scalar>
+ </parameter>
+ <parameter dictRef="siesta:maxsav" name="DM.NumberPulay">
+ <scalar dataType="xsd:integer" units="cmlUnits:countable">5</scalar>
+ </parameter>
+ <parameter dictRef="siesta:broyden_maxit" name="DM.NumberBroyden">
+ <scalar dataType="xsd:integer" units="cmlUnits:countable">0</scalar>
+ </parameter>
+ <parameter dictRef="siesta:mix" name="DM.MixSCF1">
+ <scalar dataType="xsd:boolean">false</scalar>
+ </parameter>
+ <parameter dictRef="siesta:pulfile" name="DM.PulayOnFile">
+ <scalar dataType="xsd:boolean">false</scalar>
+ </parameter>
+ <parameter dictRef="siesta:avoid_first_after_kick" name="DM.Pulay.Avoid.First.After.Kick">
+ <scalar dataType="xsd:boolean">false</scalar>
+ </parameter>
+ <parameter dictRef="siesta:wmix" name="DM.MixingWeight">
+ <scalar dataType="fpx:real" units="cmlUnits:dimensionless">1.000000000000e-2</scalar>
+ </parameter>
+ <parameter dictRef="siesta:occtol" name="DM.OccupancyTolerance">
+ <scalar dataType="fpx:real" units="cmlUnits:dimensionless">1.000000000000e-12</scalar>
+ </parameter>
+ <parameter dictRef="siesta:nkick" name="DM.NumberKick">
+ <scalar dataType="xsd:integer" units="cmlUnits:countable">0</scalar>
+ </parameter>
+ <parameter dictRef="siesta:wmixkick" name="DM.KickMixingWeight">
+ <scalar dataType="fpx:real" units="cmlUnits:dimensionless">5.000000000000e-1</scalar>
+ </parameter>
+ <parameter dictRef="siesta:dDtol" name="DM.Tolerance">
+ <scalar dataType="fpx:real" units="siestaUnits:eAng_3">1.000000000000e-4</scalar>
+ </parameter>
+ <parameter dictRef="siesta:ReqEnergyConv" name="DM.RequireEnergyConvergence">
+ <scalar dataType="xsd:boolean">false</scalar>
+ </parameter>
+ <parameter dictRef="siesta:dEtol" name="DM.EnergyTolerance">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">1.000000000000e-5</scalar>
+ </parameter>
+ <parameter dictRef="siesta:ReqHarrisConv" name="DM.RequireHarrisConvergence">
+ <scalar dataType="xsd:boolean">false</scalar>
+ </parameter>
+ <parameter dictRef="siesta:Harris_tolerance" name="DM.HarrisTolerance">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">7.349806700084e-7</scalar>
+ </parameter>
+ <parameter dictRef="siesta:usesavedm" name="DM.UseSaveDM">
+ <scalar dataType="xsd:boolean">true</scalar>
+ </parameter>
+ <parameter dictRef="siesta:negl" name="NeglNonOverlapInt">
+ <scalar dataType="xsd:boolean">false</scalar>
+ </parameter>
+ <parameter dictRef="siesta:SCFmethod" name="SolutionMethod">
+ <scalar dataType="xsd:string">diagon</scalar>
+ </parameter>
+ <parameter dictRef="siesta:DaC" name="Diag.DivideAndConquer">
+ <scalar dataType="xsd:boolean">true</scalar>
+ </parameter>
+ <parameter dictRef="siesta:MemoryFactor" name="Diag.Memory">
+ <scalar dataType="fpx:real" units="cmlUnits:dimensionless">1.000000000000e0</scalar>
+ </parameter>
+ <parameter dictRef="siesta:etemp" name="ElectronicTemperature">
+ <scalar dataType="fpx:real" units="siestaUnits:Ry">1.900069268915e-3</scalar>
+ </parameter>
+ <parameter dictRef="siesta:fixspin" name="FixSpin">
+ <scalar dataType="xsd:boolean">false</scalar>
+ </parameter>
+ <parameter dictRef="siesta:ts" name="TotalSpin">
+ <scalar dataType="fpx:real" units="siestaUnits:eSpin">0.000000000000e0</scalar>
+ </parameter>
+ <parameter name="MD.TypeOfRun">
+ <scalar dataType="xsd:string">Single-Point</scalar>
+ </parameter>
+ <parameter name="MD.BulkModulus">
+ <scalar dataType="fpx:real" units="siestaUnits:Ry_Bohr__3">6.797730000000e-3</scalar>
+ </parameter>
+ </parameterList>
+ <propertyList dictRef="siesta:kpoints" title="k-points">
+ <property dictRef="siesta:nkpnt">
+ <scalar dataType="xsd:integer" units="cmlUnits:countable">37</scalar>
+ </property>
+ <kpoint coords="-2.797117786758e-1 0.000000000000e0 0.000000000000e0" weight="3.125000000000e-2"/>
+ <kpoint coords="-1.864745191172e-1 0.000000000000e0 0.000000000000e0" weight="3.125000000000e-2"/>
+ <kpoint coords="-9.323725955859e-2 0.000000000000e0 0.000000000000e0" weight="3.125000000000e-2"/>
+ <kpoint coords="0.000000000000e0 0.000000000000e0 0.000000000000e0" weight="1.562500000000e-2"/>
+ <kpoint coords="3.729490382344e-1 0.000000000000e0 0.000000000000e0" weight="1.562500000000e-2"/>
+ <kpoint coords="-2.797117786758e-1 1.318574377894e-1 0.000000000000e0" weight="3.125000000000e-2"/>
+ <kpoint coords="-1.864745191172e-1 1.318574377894e-1 0.000000000000e0" weight="3.125000000000e-2"/>
+ <kpoint coords="-9.323725955859e-2 1.318574377894e-1 0.000000000000e0" weight="3.125000000000e-2"/>
+ <kpoint coords="0.000000000000e0 1.318574377894e-1 0.000000000000e0" weight="3.125000000000e-2"/>
+ <kpoint coords="9.323725955859e-2 1.318574377894e-1 0.000000000000e0" weight="3.125000000000e-2"/>
+ <kpoint coords="1.864745191172e-1 1.318574377894e-1 0.000000000000e0" weight="3.125000000000e-2"/>
+ <kpoint coords="2.797117786758e-1 1.318574377894e-1 0.000000000000e0" weight="3.125000000000e-2"/>
+ <kpoint coords="3.729490382344e-1 1.318574377894e-1 0.000000000000e0" weight="3.125000000000e-2"/>
+ <kpoint coords="-2.797117786758e-1 2.637148755788e-1 0.000000000000e0" weight="3.125000000000e-2"/>
+ <kpoint coords="-1.864745191172e-1 2.637148755788e-1 0.000000000000e0" weight="3.125000000000e-2"/>
+ <kpoint coords="-9.323725955859e-2 2.637148755788e-1 0.000000000000e0" weight="3.125000000000e-2"/>
+ <kpoint coords="0.000000000000e0 2.637148755788e-1 0.000000000000e0" weight="3.125000000000e-2"/>
+ <kpoint coords="9.323725955859e-2 2.637148755788e-1 0.000000000000e0" weight="3.125000000000e-2"/>
+ <kpoint coords="1.864745191172e-1 2.637148755788e-1 0.000000000000e0" weight="3.125000000000e-2"/>
+ <kpoint coords="2.797117786758e-1 2.637148755788e-1 0.000000000000e0" weight="3.125000000000e-2"/>
+ <kpoint coords="3.729490382344e-1 2.637148755788e-1 0.000000000000e0" weight="3.125000000000e-2"/>
+ <kpoint coords="-2.797117786758e-1 3.955723133682e-1 0.000000000000e0" weight="3.125000000000e-2"/>
+ <kpoint coords="-1.864745191172e-1 3.955723133682e-1 0.000000000000e0" weight="3.125000000000e-2"/>
+ <kpoint coords="-9.323725955859e-2 3.955723133682e-1 0.000000000000e0" weight="3.125000000000e-2"/>
+ <kpoint coords="0.000000000000e0 3.955723133682e-1 0.000000000000e0" weight="3.125000000000e-2"/>
+ <kpoint coords="9.323725955859e-2 3.955723133682e-1 0.000000000000e0" weight="3.125000000000e-2"/>
+ <kpoint coords="1.864745191172e-1 3.955723133682e-1 0.000000000000e0" weight="3.125000000000e-2"/>
+ <kpoint coords="2.797117786758e-1 3.955723133682e-1 0.000000000000e0" weight="3.125000000000e-2"/>
+ <kpoint coords="3.729490382344e-1 3.955723133682e-1 0.000000000000e0" weight="3.125000000000e-2"/>
+ <kpoint coords="-2.797117786758e-1 5.274297511576e-1 0.000000000000e0" weight="1.562500000000e-2"/>
+ <kpoint coords="-1.864745191172e-1 5.274297511576e-1 0.000000000000e0" weight="1.562500000000e-2"/>
+ <kpoint coords="-9.323725955859e-2 5.274297511576e-1 0.000000000000e0" weight="1.562500000000e-2"/>
+ <kpoint coords="0.000000000000e0 5.274297511576e-1 0.000000000000e0" weight="1.562500000000e-2"/>
+ <kpoint coords="9.323725955859e-2 5.274297511576e-1 0.000000000000e0" weight="1.562500000000e-2"/>
+ <kpoint coords="1.864745191172e-1 5.274297511576e-1 0.000000000000e0" weight="1.562500000000e-2"/>
+ <kpoint coords="2.797117786758e-1 5.274297511576e-1 0.000000000000e0" weight="1.562500000000e-2"/>
+ <kpoint coords="3.729490382344e-1 5.274297511576e-1 0.000000000000e0" weight="1.562500000000e-2"/>
+ <property dictRef="siesta:kcutof">
+ <scalar dataType="fpx:real" units="siestaUnits:angstrom">1.260800000000e1</scalar>
+ </property>
+ </propertyList>
+ <property dictRef="siesta:kscell">
+ <matrix rows="3" columns="3" dataType="xsd:integer" units="siestaUnits:Ang">8 0 0 0 8 0 0 0 1</matrix>
+ </property>
+ <property dictRef="siesta:kdispl">
+ <array size="3" dataType="fpx:real" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 0.000000000000e0</array>
+ </property>
+ <module serial="1" dictRef="Single-Point" role="step">
+ <molecule>
+ <atomArray>
+ <atom elementType="Al" x3="2.228801000000e0" y3="3.152000000000e0" z3="0.000000000000e0" ref="siesta:e001"/>
+ <atom elementType="Al" x3="4.457606000000e0" y3="1.576024000000e0" z3="0.000000000000e0" ref="siesta:e001"/>
+ <atom elementType="Al" x3="1.485868000000e0" y3="1.576024000000e0" z3="2.414000000000e0" ref="siesta:e001"/>
+ <atom elementType="Al" x3="3.714668000000e0" y3="3.152000000000e0" z3="2.414000000000e0" ref="siesta:e001"/>
+ <atom elementType="Al" x3="2.971741000000e0" y3="1.576024000000e0" z3="4.828000000000e0" ref="siesta:e001"/>
+ <atom elementType="Al" x3="5.200541000000e0" y3="3.152000000000e0" z3="4.828000000000e0" ref="siesta:e001"/>
+ <atom elementType="Al" x3="2.228801000000e0" y3="3.152000000000e0" z3="7.242000000000e0" ref="siesta:e001"/>
+ <atom elementType="Al" x3="4.457606000000e0" y3="1.576024000000e0" z3="7.242000000000e0" ref="siesta:e001"/>
+ <atom elementType="Al" x3="1.485868000000e0" y3="1.576024000000e0" z3="9.656000000000e0" ref="siesta:e001"/>
+ <atom elementType="Al" x3="3.714668000000e0" y3="3.152000000000e0" z3="9.656000000000e0" ref="siesta:e001"/>
+ <atom elementType="Al" x3="2.971741000000e0" y3="1.576024000000e0" z3="1.207000000000e1" ref="siesta:e001"/>
+ <atom elementType="Al" x3="5.200541000000e0" y3="3.152000000000e0" z3="1.207000000000e1" ref="siesta:e001"/>
+ </atomArray>
+ </molecule>
+ <lattice dictRef="siesta:ucell">
+ <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">4.457602528000e0 0.000000000000e0 0.000000000000e0</latticeVector>
+ <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">0.000000000000e0 3.152000000000e0 0.000000000000e0</latticeVector>
+ <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">0.000000000000e0 0.000000000000e0 3.000000000000e1</latticeVector>
+ </lattice>
+ <crystal title="Lattice Parameters">
+ <cellParameter latticeType="real" parameterType="length" units="units:angstrom">4.457603 3.152000 30.000000</cellParameter>
+ <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
+ </crystal>
+ <propertyList>
+ <property dictRef="siesta:ntm" title="Mesh">
+ <array size="3" dataType="xsd:integer" units="cmlUnits:countable">54 40 384</array>
+ </property>
+ <property dictRef="siesta:g2max" title="Requested Cut-Off">
+ <scalar dataType="fpx:real" units="siestaUnits:Ry">4.000000000000e2</scalar>
+ </property>
+ <property dictRef="siesta:g2mesh" title="Actual Cut-Off">
+ <scalar dataType="fpx:real" units="siestaUnits:Ry">4.055893125997e2</scalar>
+ </property>
+ </propertyList>
+ <module serial="1" dictRef="SCF" role="step">
+ <propertyList title="Energy Decomposition">
+ <property dictRef="siesta:Ebs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-295.625301</scalar>
+ </property>
+ <property dictRef="siesta:Eions">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">1065.907707</scalar>
+ </property>
+ <property dictRef="siesta:Ena">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">269.128700</scalar>
+ </property>
+ <property dictRef="siesta:Ekin">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">265.232774</scalar>
+ </property>
+ <property dictRef="siesta:Enl">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">77.082988</scalar>
+ </property>
+ <property dictRef="siesta:DEna">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">27.952983</scalar>
+ </property>
+ <property dictRef="siesta:DUscf">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">1.112664</scalar>
+ </property>
+ <property dictRef="siesta:DUext">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar>
+ </property>
+ <property dictRef="siesta:Exc">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-256.195036</scalar>
+ </property>
+ <property dictRef="siesta:Ecorrec">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar>
+ </property>
+ <property dictRef="siesta:Emad">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar>
+ </property>
+ <property dictRef="siesta:Emeta">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar>
+ </property>
+ <property dictRef="siesta:Emm">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar>
+ </property>
+ <property dictRef="siesta:Ekinion">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar>
+ </property>
+ <property dictRef="siesta:EharrsK">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-681.751454</scalar>
+ </property>
+ <property dictRef="siesta:EtotK">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-681.592634</scalar>
+ </property>
+ <property dictRef="siesta:FreeEK">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-681.602693</scalar>
+ </property>
+ </propertyList>
+ <propertyList title="SCF Cycle">
+ <property dictRef="siesta:Eharrs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-681.7514538</scalar>
+ </property>
+ <property dictRef="siesta:FreeE">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-681.6026933</scalar>
+ </property>
+ <property dictRef="siesta:Ef">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9280965</scalar>
+ </property>
+ </propertyList>
+ </module>
+ <module serial="2" dictRef="SCF" role="step">
+ <propertyList title="SCF Cycle">
+ <property dictRef="siesta:Eharrs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-681.8447130</scalar>
+ </property>
+ <property dictRef="siesta:FreeE">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-681.7587970</scalar>
+ </property>
+ <property dictRef="siesta:Ef">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9414304</scalar>
+ </property>
+ </propertyList>
+ </module>
+ <module serial="3" dictRef="SCF" role="step">
+ <propertyList title="SCF Cycle">
+ <property dictRef="siesta:Eharrs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-681.7512825</scalar>
+ </property>
+ <property dictRef="siesta:FreeE">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-681.6136784</scalar>
+ </property>
+ <property dictRef="siesta:Ef">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9290959</scalar>
+ </property>
+ </propertyList>
+ </module>
+ <module serial="4" dictRef="SCF" role="step">
+ <propertyList title="SCF Cycle">
+ <property dictRef="siesta:Eharrs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-681.7512792</scalar>
+ </property>
+ <property dictRef="siesta:FreeE">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-681.6540273</scalar>
+ </property>
+ <property dictRef="siesta:Ef">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9317044</scalar>
+ </property>
+ </propertyList>
+ </module>
+ <module serial="5" dictRef="SCF" role="step">
+ <propertyList title="SCF Cycle">
+ <property dictRef="siesta:Eharrs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-681.7516466</scalar>
+ </property>
+ <property dictRef="siesta:FreeE">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-681.6804417</scalar>
+ </property>
+ <property dictRef="siesta:Ef">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9323254</scalar>
+ </property>
+ </propertyList>
+ </module>
+ <module serial="6" dictRef="SCF" role="step">
+ <propertyList title="SCF Cycle">
+ <property dictRef="siesta:Eharrs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-681.7512829</scalar>
+ </property>
+ <property dictRef="siesta:FreeE">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-681.7348672</scalar>
+ </property>
+ <property dictRef="siesta:Ef">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9188045</scalar>
+ </property>
+ </propertyList>
+ </module>
+ <module serial="7" dictRef="SCF" role="step">
+ <propertyList title="SCF Cycle">
+ <property dictRef="siesta:Eharrs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-681.7512666</scalar>
+ </property>
+ <property dictRef="siesta:FreeE">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-681.7392896</scalar>
+ </property>
+ <property dictRef="siesta:Ef">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9189541</scalar>
+ </property>
+ </propertyList>
+ </module>
+ <module serial="8" dictRef="SCF" role="step">
+ <propertyList title="SCF Cycle">
+ <property dictRef="siesta:Eharrs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-681.7512240</scalar>
+ </property>
+ <property dictRef="siesta:FreeE">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-681.7467413</scalar>
+ </property>
+ <property dictRef="siesta:Ef">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9211356</scalar>
+ </property>
+ </propertyList>
+ </module>
+ <module serial="9" dictRef="SCF" role="step">
+ <propertyList title="SCF Cycle">
+ <property dictRef="siesta:Eharrs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-681.7512094</scalar>
+ </property>
+ <property dictRef="siesta:FreeE">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-681.7477066</scalar>
+ </property>
+ <property dictRef="siesta:Ef">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9214646</scalar>
+ </property>
+ </propertyList>
+ </module>
+ <module serial="10" dictRef="SCF" role="step">
+ <propertyList title="SCF Cycle">
+ <property dictRef="siesta:Eharrs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-681.7511578</scalar>
+ </property>
+ <property dictRef="siesta:FreeE">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-681.7567936</scalar>
+ </property>
+ <property dictRef="siesta:Ef">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9231342</scalar>
+ </property>
+ </propertyList>
+ </module>
+ <module serial="11" dictRef="SCF" role="step">
+ <propertyList title="SCF Cycle">
+ <property dictRef="siesta:Eharrs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-681.7511458</scalar>
+ </property>
+ <property dictRef="siesta:FreeE">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-681.7587291</scalar>
+ </property>
+ <property dictRef="siesta:Ef">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9238841</scalar>
+ </property>
+ </propertyList>
+ </module>
+ <module serial="12" dictRef="SCF" role="step">
+ <propertyList title="SCF Cycle">
+ <property dictRef="siesta:Eharrs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-681.7511389</scalar>
+ </property>
+ <property dictRef="siesta:FreeE">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-681.7567301</scalar>
+ </property>
+ <property dictRef="siesta:Ef">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9241145</scalar>
+ </property>
+ </propertyList>
+ </module>
+ <module serial="13" dictRef="SCF" role="step">
+ <propertyList title="SCF Cycle">
+ <property dictRef="siesta:Eharrs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-681.7511388</scalar>
+ </property>
+ <property dictRef="siesta:FreeE">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-681.7565255</scalar>
+ </property>
+ <property dictRef="siesta:Ef">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9239666</scalar>
+ </property>
+ </propertyList>
+ </module>
+ <module serial="14" dictRef="SCF" role="step">
+ <propertyList title="SCF Cycle">
+ <property dictRef="siesta:Eharrs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-681.7511394</scalar>
+ </property>
+ <property dictRef="siesta:FreeE">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-681.7567769</scalar>
+ </property>
+ <property dictRef="siesta:Ef">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9238173</scalar>
+ </property>
+ </propertyList>
+ </module>
+ <module serial="15" dictRef="SCF" role="step">
+ <propertyList title="SCF Cycle">
+ <property dictRef="siesta:Eharrs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-681.7511404</scalar>
+ </property>
+ <property dictRef="siesta:FreeE">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-681.7577042</scalar>
+ </property>
+ <property dictRef="siesta:Ef">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9236748</scalar>
+ </property>
+ </propertyList>
+ </module>
+ <module title="SCF Finalization">
+ <propertyList title="Final KS Energy">
+ <property dictRef="siesta:E_KS">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-681.751138</scalar>
+ </property>
+ <property dictRef="siesta:E_KS_egg">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-681.751138</scalar>
+ </property>
+ </propertyList>
+ <propertyList title="Forces">
+ <property dictRef="siesta:forces">
+ <matrix rows="3" columns="12" dataType="fpx:real" units="siestaUnits:evpa">2.486876825046e-2 4.977359834581e-5 2.408758021283e-1 2.488242324405e-2 1.548145505064e-4 2.408374595268e-1 -2.206260369887e-2 -2.407598600729e-4 5.141529617490e-3 -2.211940847808e-2 5.308467147184e-5 5.183179206903e-3 -9.307318984802e-3 -2.685499074695e-4 -1.081182256192e-1 -9.281446489536e-3 5.318284511237e-5 -1.081025296699e-1 1.007294181158e-2 5.306901704465e-5 1.104552535082e-1 9.980439956918e-3 -3.000550206843e-4 1.104154549867e-1 2.203763605156e-2 3.196010952163e-4 -7.500649241100e-3 2.173381512163e-2 5.282793182754e-5 -7.275562605469e-3 -2.650859857402e-2 -1.809447537052e-4 -2.481551296256e-1 -2.650338809649e-2 4.956990476399e-5 -2.481652385895e-1</matrix>
+ </property>
+ <property dictRef="siesta:ftot">
+ <array size="3" dataType="fpx:real" units="siestaUnits:evpa">-2.206739885594e-3 -2.043859276431e-4 -1.440865637635e-2</array>
+ </property>
+ <property dictRef="siesta:fmax">
+ <scalar dataType="fpx:real" units="siestaUnits:evpa">2.481652385895e-1</scalar>
+ </property>
+ <property dictRef="siesta:fres">
+ <scalar dataType="fpx:real" units="siestaUnits:evpa">9.007279992655e-2</scalar>
+ </property>
+ <property dictRef="siesta:cfmax">
+ <scalar dataType="fpx:real" units="siestaUnits:evpa">2.481652385895e-1</scalar>
+ </property>
+ </propertyList>
+ </module>
+ </module>
+ <module title="Finalization">
+ <molecule>
+ <atomArray>
+ <atom elementType="Al" x3="2.228801000000e0" y3="3.152000000000e0" z3="0.000000000000e0" ref="siesta:e001"/>
+ <atom elementType="Al" x3="4.457606000000e0" y3="1.576024000000e0" z3="0.000000000000e0" ref="siesta:e001"/>
+ <atom elementType="Al" x3="1.485868000000e0" y3="1.576024000000e0" z3="2.414000000000e0" ref="siesta:e001"/>
+ <atom elementType="Al" x3="3.714668000000e0" y3="3.152000000000e0" z3="2.414000000000e0" ref="siesta:e001"/>
+ <atom elementType="Al" x3="2.971741000000e0" y3="1.576024000000e0" z3="4.828000000000e0" ref="siesta:e001"/>
+ <atom elementType="Al" x3="5.200541000000e0" y3="3.152000000000e0" z3="4.828000000000e0" ref="siesta:e001"/>
+ <atom elementType="Al" x3="2.228801000000e0" y3="3.152000000000e0" z3="7.242000000000e0" ref="siesta:e001"/>
+ <atom elementType="Al" x3="4.457606000000e0" y3="1.576024000000e0" z3="7.242000000000e0" ref="siesta:e001"/>
+ <atom elementType="Al" x3="1.485868000000e0" y3="1.576024000000e0" z3="9.656000000000e0" ref="siesta:e001"/>
+ <atom elementType="Al" x3="3.714668000000e0" y3="3.152000000000e0" z3="9.656000000000e0" ref="siesta:e001"/>
+ <atom elementType="Al" x3="2.971741000000e0" y3="1.576024000000e0" z3="1.207000000000e1" ref="siesta:e001"/>
+ <atom elementType="Al" x3="5.200541000000e0" y3="3.152000000000e0" z3="1.207000000000e1" ref="siesta:e001"/>
+ </atomArray>
+ </molecule>
+ <lattice dictRef="siesta:ucell">
+ <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">4.457602528000e0 0.000000000000e0 0.000000000000e0</latticeVector>
+ <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">0.000000000000e0 3.152000000000e0 0.000000000000e0</latticeVector>
+ <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">0.000000000000e0 0.000000000000e0 3.000000000000e1</latticeVector>
+ </lattice>
+ <propertyList title="Eigenvalues">
+ <property dictRef="siesta:E_Fermi" title="Fermi Energy">
+ <scalar dataType="fpx:real" units="siestaUnits:ev">-3.92367</scalar>
+ </property>
+ <property dictRef="siesta:nkpoints" title="Number of k-points">
+ <scalar dataType="xsd:integer" units="cmlUnits:countable">37</scalar>
+ </property>
+ <propertyList dictRef="siesta:kpt_band">
+ <kpoint coords="-2.797117786758e-1 0.000000000000e0 0.000000000000e0" weight="3.125000000000e-2"/>
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+ </property>
+ <kpoint coords="3.729490382344e-1 5.274297511576e-1 0.000000000000e0" weight="1.562500000000e-2"/>
+ <property dictRef="siesta:eigenenergies">
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+ </property>
+ </propertyList>
+ </propertyList>
+ <propertyList title="Energy Decomposition">
+ <property dictRef="siesta:Ebs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-295.502743</scalar>
+ </property>
+ <property dictRef="siesta:Eions">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">1065.907707</scalar>
+ </property>
+ <property dictRef="siesta:Ena">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">269.128700</scalar>
+ </property>
+ <property dictRef="siesta:Ekin">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">265.084492</scalar>
+ </property>
+ <property dictRef="siesta:Enl">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">77.300220</scalar>
+ </property>
+ <property dictRef="siesta:DEna">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">27.749998</scalar>
+ </property>
+ <property dictRef="siesta:DUscf">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">1.099861</scalar>
+ </property>
+ <property dictRef="siesta:DUext">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar>
+ </property>
+ <property dictRef="siesta:Exc">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-256.206703</scalar>
+ </property>
+ <property dictRef="siesta:Ecorrec">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar>
+ </property>
+ <property dictRef="siesta:Emad">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar>
+ </property>
+ <property dictRef="siesta:Emeta">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar>
+ </property>
+ <property dictRef="siesta:Emm">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar>
+ </property>
+ <property dictRef="siesta:Ekinion">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar>
+ </property>
+ <property dictRef="siesta:EharrsK">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-681.751140</scalar>
+ </property>
+ <property dictRef="siesta:EtotK">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-681.751138</scalar>
+ </property>
+ <property dictRef="siesta:FreeEK">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-681.761151</scalar>
+ </property>
+ </propertyList>
+ <propertyList title="Final Energy">
+ <property dictRef="siesta:Ebs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-295.5027429</scalar>
+ </property>
+ <property dictRef="siesta:Ekin">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">265.0844921</scalar>
+ </property>
+ <property dictRef="siesta:Uscf">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">5522.6147684</scalar>
+ </property>
+ <property dictRef="siesta:DUext">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">0.0000000</scalar>
+ </property>
+ <property dictRef="siesta:Exc">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-256.2067030</scalar>
+ </property>
+ <property dictRef="siesta:I-e">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-11272.0404644</scalar>
+ </property>
+ <property dictRef="siesta:I-I">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">5058.7967686</scalar>
+ </property>
+ <property dictRef="siesta:Ekinion">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">0.0000000</scalar>
+ </property>
+ <property dictRef="siesta:Etot">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-681.7511383</scalar>
+ </property>
+ </propertyList>
+ <propertyList title="Force Summary">
+ <property dictRef="siesta:forces">
+ <matrix rows="3" columns="12" dataType="fpx:real" units="siestaUnits:evpa">2.486876825046e-2 4.977359834581e-5 2.408758021283e-1 2.488242324405e-2 1.548145505064e-4 2.408374595268e-1 -2.206260369887e-2 -2.407598600729e-4 5.141529617490e-3 -2.211940847808e-2 5.308467147184e-5 5.183179206903e-3 -9.307318984802e-3 -2.685499074695e-4 -1.081182256192e-1 -9.281446489536e-3 5.318284511237e-5 -1.081025296699e-1 1.007294181158e-2 5.306901704465e-5 1.104552535082e-1 9.980439956918e-3 -3.000550206843e-4 1.104154549867e-1 2.203763605156e-2 3.196010952163e-4 -7.500649241100e-3 2.173381512163e-2 5.282793182754e-5 -7.275562605469e-3 -2.650859857402e-2 -1.809447537052e-4 -2.481551296256e-1 -2.650338809649e-2 4.956990476399e-5 -2.481652385895e-1</matrix>
+ </property>
+ <property dictRef="siesta:ftot">
+ <array size="3" dataType="fpx:real" units="siestaUnits:evpa">-2.206739885594e-3 -2.043859276431e-4 -1.440865637635e-2</array>
+ </property>
+ </propertyList>
+ <property dictRef="siesta:stress">
+ <matrix rows="3" columns="3" dataType="fpx:real" units="siestaUnits:eV_Ang__3">1.134578188541e-3 5.503917626290e-8 5.839908684584e-4 5.503547457710e-8 2.255754983079e-2 -6.294484343854e-7 5.843567388954e-4 -6.294360853929e-7 1.276704368905e-2</matrix>
+ </property>
+ <propertyList title="Final Pressure">
+ <property dictRef="siesta:cellvol" title="cell volume">
+ <scalar dataType="fpx:real" units="siestaUnits:Ang__3">4.215108950477e2</scalar>
+ </property>
+ <property dictRef="siesta:pressSol" title="Pressure of Solid">
+ <scalar dataType="fpx:real" units="siestaUnits:kbar">-1.947155480118e1</scalar>
+ </property>
+ <property dictRef="siesta:pressMol" title="Pressure of Molecule">
+ <scalar dataType="fpx:real" units="siestaUnits:kbar">-1.247954701637e1</scalar>
+ </property>
+ </propertyList>
+ <property dictRef="siesta:dipol" title="Electric dipole">
+ <array size="3" dataType="fpx:real" units="siestaUnits:Debye">-5.237653877457e-19 7.407163440654e-19 9.934979043619e-3</array>
+ </property>
+ </module>
+ <metadata name="siesta:EndTime" content="2016-07-07T09-12-07"/>
+ <metadata name="dc:contributor" content="FoX-4.1.0 (http://www.uszla.me.uk/FoX)"/>
+</cml>
diff --git a/parser/parser-siesta/Al_slab/BASIS_ENTHALPY b/parser/parser-siesta/Al_slab/BASIS_ENTHALPY
new file mode 100644
index 0000000..0887e59
--- /dev/null
+++ b/parser/parser-siesta/Al_slab/BASIS_ENTHALPY
@@ -0,0 +1,4 @@
+ -673.236187242295
+ The above number is the electronic (free)energy: -681.761151265801
+ Plus the pressure : 1.359545368028931E-005 ( 0.200000000000000 GPa)
+ times the orbital volume (in Bohr**3): 46086.6104003404
diff --git a/parser/parser-siesta/Al_slab/BASIS_HARRIS_ENTHALPY b/parser/parser-siesta/Al_slab/BASIS_HARRIS_ENTHALPY
new file mode 100644
index 0000000..507a8fc
--- /dev/null
+++ b/parser/parser-siesta/Al_slab/BASIS_HARRIS_ENTHALPY
@@ -0,0 +1,5 @@
+ -673.236189344944
+ The above number is the electronic (free) harris energy:
+ -681.761153368450
+ Plus the pressure : 1.359545368028931E-005 ( 0.200000000000000 GPa)
+ times the orbital volume (in Bohr**3): 46086.6104003404
diff --git a/parser/parser-siesta/Al_slab/CLOCK b/parser/parser-siesta/Al_slab/CLOCK
new file mode 100644
index 0000000..ffd8ab0
--- /dev/null
+++ b/parser/parser-siesta/Al_slab/CLOCK
@@ -0,0 +1,18 @@
+Start of run 0.000
+-------------- end of scf step 8.155
+-------------- end of scf step 11.448
+-------------- end of scf step 14.731
+-------------- end of scf step 18.033
+-------------- end of scf step 21.329
+-------------- end of scf step 24.617
+-------------- end of scf step 27.906
+-------------- end of scf step 31.197
+-------------- end of scf step 34.494
+-------------- end of scf step 37.797
+-------------- end of scf step 41.099
+-------------- end of scf step 44.395
+-------------- end of scf step 47.685
+-------------- end of scf step 50.976
+-------------- end of scf step 54.276
+--- end of geometry step 58.532
+End of run 58.613
diff --git a/parser/parser-siesta/Al_slab/FORCE_STRESS b/parser/parser-siesta/Al_slab/FORCE_STRESS
new file mode 100644
index 0000000..db3f16d
--- /dev/null
+++ b/parser/parser-siesta/Al_slab/FORCE_STRESS
@@ -0,0 +1,17 @@
+ -50.1081267743
+ 0.000012357 0.000000001 0.000006360
+ 0.000000001 0.000245681 -0.000000007
+ 0.000006364 -0.000000007 0.000139049
+ 12
+ 1 13 0.000967233 0.000001936 0.009368500 Al
+ 1 13 0.000967764 0.000006021 0.009367009 Al
+ 1 13 -0.000858092 -0.000009364 0.000199972 Al
+ 1 13 -0.000860301 0.000002065 0.000201592 Al
+ 1 13 -0.000361994 -0.000010445 -0.004205095 Al
+ 1 13 -0.000360988 0.000002068 -0.004204484 Al
+ 1 13 0.000391772 0.000002064 0.004295990 Al
+ 1 13 0.000388174 -0.000011670 0.004294442 Al
+ 1 13 0.000857121 0.000012430 -0.000291726 Al
+ 1 13 0.000845304 0.000002055 -0.000282972 Al
+ 1 13 -0.001031012 -0.000007038 -0.009651618 Al
+ 1 13 -0.001030809 0.000001928 -0.009652011 Al
diff --git a/parser/parser-siesta/Al_slab/INPUT_TMP.92399 b/parser/parser-siesta/Al_slab/INPUT_TMP.92399
new file mode 100644
index 0000000..06f7e05
--- /dev/null
+++ b/parser/parser-siesta/Al_slab/INPUT_TMP.92399
@@ -0,0 +1,68 @@
+SystemName Al_slab # optional change
+SystemLabel Al_slab
+#********************************************************
+# Specification of atomic species and positions
+#********************************************************
+# Chemical species
+NumberOfSpecies 1
+%block ChemicalSpeciesLabel
+ 1 13 Al
+%endblock ChemicalSpeciesLabel
+# UNIT CELL
+LatticeConstant 1.0 Ang
+%block LatticeVectors
+4.457602528 0.0 0.0
+0.0 3.152000000 0.0
+0.0 0.0 30
+%endblock LatticeVectors
+# ATOMIC POSITIONS
+NumberOfAtoms 12
+AtomicCoordinatesFormat Ang
+AtomicCoordinatesFormatOut Ang
+%block AtomicCoordinatesAndAtomicSpecies
+ 2.228801000 3.152000000 0.0 1
+ 4.457606000 1.576024000 0.0 1
+ 1.485868000 1.576024000 2.414 1
+ 3.714668000 3.152000000 2.414 1
+ 2.971741000 1.576024000 4.828 1
+ 5.200541000 3.152000000 4.828 1
+ 2.228801000 3.152000000 7.242 1
+ 4.457606000 1.576024000 7.242 1
+ 1.485868000 1.576024000 9.656 1
+ 3.714668000 3.152000000 9.656 1
+ 2.971741000 1.576024000 12.07 1
+ 5.200541000 3.152000000 12.07 1
+%endblock AtomicCoordinatesAndAtomicSpecies
+#********************************************************
+# DFT options
+#********************************************************
+# Basis set variables
+%block PAO.Basis # Define Basis set
+Al 3 # Species label, number of l-shells
+ n=3 0 2 # n, l, Nzeta
+ 5.859 4.513
+ 1.000 1.000
+ n=3 1 2 # n, l, Nzeta
+ 6.809 5.09
+ 1.000 1.000
+ n=3 2 1 # n, l, Nzeta
+ 5.176
+ 1.000
+%endblock PAO.Basis
+%block kgrid_Monkhorst_Pack
+ 8 0 0 0.0
+ 0 8 0 0.0
+ 0 0 1 0.0
+%endblock kgrid_Monkhorst_Pack
+# General variables
+ElectronicTemperature 300 K
+MeshCutoff 400. Ry
+xc.functional LDA # Exchange-correlation functional
+xc.authors CA
+# SCF variables
+MaxSCFIterations 10000 # Maximum number of SCF iter
+DM.MixingWeight 0.01 # optional change
+DM.Tolerance 1.0E-4
+DM.UseSaveDM T # to use continuation files
+DM.NumberPulay 5
+SolutionMethod diagon
diff --git a/parser/parser-siesta/Al_slab/INPUT_TMP.92923 b/parser/parser-siesta/Al_slab/INPUT_TMP.92923
new file mode 100644
index 0000000..101ef40
--- /dev/null
+++ b/parser/parser-siesta/Al_slab/INPUT_TMP.92923
@@ -0,0 +1,68 @@
+SystemName Al_slab # optional change
+SystemLabel Al_slab
+#********************************************************
+# Specification of atomic species and positions
+#********************************************************
+# Chemical species
+NumberOfSpecies 1
+%block ChemicalSpeciesLabel
+ 1 13 Al
+%endblock ChemicalSpeciesLabel
+# UNIT CELL
+LatticeConstant 1.0 Ang
+%block LatticeVectors
+4.457602528 0.0 0.0
+0.0 3.152000000 0.0
+0.0 0.0 30
+%endblock LatticeVectors
+# ATOMIC POSITIONS
+NumberOfAtoms 12
+AtomicCoordinatesFormat Ang
+AtomicCoordinatesFormatOut Ang
+%block AtomicCoordinatesAndAtomicSpecies
+ 2.228801000 3.152000000 0.0 1
+ 4.457606000 1.576024000 0.0 1
+ 1.485868000 1.576024000 2.414 1
+ 3.714668000 3.152000000 2.414 1
+ 2.971741000 1.576024000 4.828 1
+ 5.200541000 3.152000000 4.828 1
+ 2.228801000 3.152000000 7.242 1
+ 4.457606000 1.576024000 7.242 1
+ 1.485868000 1.576024000 9.656 1
+ 3.714668000 3.152000000 9.656 1
+ 2.971741000 1.576024000 12.07 1
+ 5.200541000 3.152000000 12.07 1
+%endblock AtomicCoordinatesAndAtomicSpecies
+#********************************************************
+# DFT options
+#********************************************************
+# Basis set variables
+%block PAO.Basis # Define Basis set
+Al 3 # Species label, number of l-shells
+ n=3 0 2 # n, l, Nzeta
+ 5.859 4.513
+ 1.000 1.000
+ n=3 1 2 # n, l, Nzeta
+ 6.809 5.09
+ 1.000 1.000
+ n=3 2 1 # n, l, Nzeta
+ 5.176
+ 1.000
+%endblock PAO.Basis
+%block kgrid_Monkhorst_Pack
+ 8 0 0 0.0
+ 0 8 0 0.0
+ 0 0 1 0.0
+%endblock kgrid_Monkhorst_Pack
+# General variables
+ElectronicTemperature 300 K
+MeshCutoff 400. Ry
+xc.functional LDA # Exchange-correlation functional
+xc.authors CA
+# SCF variables
+MaxSCFIterations 10000 # Maximum number of SCF iter
+DM.MixingWeight 0.001 # optional change
+DM.Tolerance 1.0E-4
+DM.UseSaveDM T # to use continuation files
+DM.NumberPulay 5
+SolutionMethod diagon
diff --git a/parser/parser-siesta/Al_slab/INPUT_TMP.95142 b/parser/parser-siesta/Al_slab/INPUT_TMP.95142
new file mode 100644
index 0000000..101ef40
--- /dev/null
+++ b/parser/parser-siesta/Al_slab/INPUT_TMP.95142
@@ -0,0 +1,68 @@
+SystemName Al_slab # optional change
+SystemLabel Al_slab
+#********************************************************
+# Specification of atomic species and positions
+#********************************************************
+# Chemical species
+NumberOfSpecies 1
+%block ChemicalSpeciesLabel
+ 1 13 Al
+%endblock ChemicalSpeciesLabel
+# UNIT CELL
+LatticeConstant 1.0 Ang
+%block LatticeVectors
+4.457602528 0.0 0.0
+0.0 3.152000000 0.0
+0.0 0.0 30
+%endblock LatticeVectors
+# ATOMIC POSITIONS
+NumberOfAtoms 12
+AtomicCoordinatesFormat Ang
+AtomicCoordinatesFormatOut Ang
+%block AtomicCoordinatesAndAtomicSpecies
+ 2.228801000 3.152000000 0.0 1
+ 4.457606000 1.576024000 0.0 1
+ 1.485868000 1.576024000 2.414 1
+ 3.714668000 3.152000000 2.414 1
+ 2.971741000 1.576024000 4.828 1
+ 5.200541000 3.152000000 4.828 1
+ 2.228801000 3.152000000 7.242 1
+ 4.457606000 1.576024000 7.242 1
+ 1.485868000 1.576024000 9.656 1
+ 3.714668000 3.152000000 9.656 1
+ 2.971741000 1.576024000 12.07 1
+ 5.200541000 3.152000000 12.07 1
+%endblock AtomicCoordinatesAndAtomicSpecies
+#********************************************************
+# DFT options
+#********************************************************
+# Basis set variables
+%block PAO.Basis # Define Basis set
+Al 3 # Species label, number of l-shells
+ n=3 0 2 # n, l, Nzeta
+ 5.859 4.513
+ 1.000 1.000
+ n=3 1 2 # n, l, Nzeta
+ 6.809 5.09
+ 1.000 1.000
+ n=3 2 1 # n, l, Nzeta
+ 5.176
+ 1.000
+%endblock PAO.Basis
+%block kgrid_Monkhorst_Pack
+ 8 0 0 0.0
+ 0 8 0 0.0
+ 0 0 1 0.0
+%endblock kgrid_Monkhorst_Pack
+# General variables
+ElectronicTemperature 300 K
+MeshCutoff 400. Ry
+xc.functional LDA # Exchange-correlation functional
+xc.authors CA
+# SCF variables
+MaxSCFIterations 10000 # Maximum number of SCF iter
+DM.MixingWeight 0.001 # optional change
+DM.Tolerance 1.0E-4
+DM.UseSaveDM T # to use continuation files
+DM.NumberPulay 5
+SolutionMethod diagon
diff --git a/parser/parser-siesta/Al_slab/NON_TRIMMED_KP_LIST b/parser/parser-siesta/Al_slab/NON_TRIMMED_KP_LIST
new file mode 100644
index 0000000..da5af6c
--- /dev/null
+++ b/parser/parser-siesta/Al_slab/NON_TRIMMED_KP_LIST
@@ -0,0 +1,41 @@
+ 40
+ 1 -0.279712 0.000000 0.000000 0.015625
+ 2 -0.186475 0.000000 0.000000 0.015625
+ 3 -0.093237 0.000000 0.000000 0.015625
+ 4 0.000000 0.000000 0.000000 0.015625
+ 5 0.093237 0.000000 0.000000 0.015625
+ 6 0.186475 0.000000 0.000000 0.015625
+ 7 0.279712 0.000000 0.000000 0.015625
+ 8 0.372949 0.000000 0.000000 0.015625
+ 9 -0.279712 0.131857 0.000000 0.031250
+ 10 -0.186475 0.131857 0.000000 0.031250
+ 11 -0.093237 0.131857 0.000000 0.031250
+ 12 0.000000 0.131857 0.000000 0.031250
+ 13 0.093237 0.131857 0.000000 0.031250
+ 14 0.186475 0.131857 0.000000 0.031250
+ 15 0.279712 0.131857 0.000000 0.031250
+ 16 0.372949 0.131857 0.000000 0.031250
+ 17 -0.279712 0.263715 0.000000 0.031250
+ 18 -0.186475 0.263715 0.000000 0.031250
+ 19 -0.093237 0.263715 0.000000 0.031250
+ 20 0.000000 0.263715 0.000000 0.031250
+ 21 0.093237 0.263715 0.000000 0.031250
+ 22 0.186475 0.263715 0.000000 0.031250
+ 23 0.279712 0.263715 0.000000 0.031250
+ 24 0.372949 0.263715 0.000000 0.031250
+ 25 -0.279712 0.395572 0.000000 0.031250
+ 26 -0.186475 0.395572 0.000000 0.031250
+ 27 -0.093237 0.395572 0.000000 0.031250
+ 28 0.000000 0.395572 0.000000 0.031250
+ 29 0.093237 0.395572 0.000000 0.031250
+ 30 0.186475 0.395572 0.000000 0.031250
+ 31 0.279712 0.395572 0.000000 0.031250
+ 32 0.372949 0.395572 0.000000 0.031250
+ 33 -0.279712 0.527430 0.000000 0.015625
+ 34 -0.186475 0.527430 0.000000 0.015625
+ 35 -0.093237 0.527430 0.000000 0.015625
+ 36 0.000000 0.527430 0.000000 0.015625
+ 37 0.093237 0.527430 0.000000 0.015625
+ 38 0.186475 0.527430 0.000000 0.015625
+ 39 0.279712 0.527430 0.000000 0.015625
+ 40 0.372949 0.527430 0.000000 0.015625
diff --git a/parser/parser-siesta/Al_slab/OCCS b/parser/parser-siesta/Al_slab/OCCS
new file mode 100644
index 0000000..1bb1209
--- /dev/null
+++ b/parser/parser-siesta/Al_slab/OCCS
@@ -0,0 +1,37 @@
+ 1 1 0.03125000 15
+ 2 1 0.03125000 17
+ 3 1 0.03125000 18
+ 4 1 0.01562500 19
+ 5 1 0.01562500 16
+ 6 1 0.03125000 15
+ 7 1 0.03125000 16
+ 8 1 0.03125000 19
+ 9 1 0.03125000 21
+ 10 1 0.03125000 19
+ 11 1 0.03125000 16
+ 12 1 0.03125000 15
+ 13 1 0.03125000 16
+ 14 1 0.03125000 21
+ 15 1 0.03125000 18
+ 16 1 0.03125000 20
+ 17 1 0.03125000 20
+ 18 1 0.03125000 20
+ 19 1 0.03125000 18
+ 20 1 0.03125000 21
+ 21 1 0.03125000 20
+ 22 1 0.03125000 22
+ 23 1 0.03125000 23
+ 24 1 0.03125000 21
+ 25 1 0.03125000 21
+ 26 1 0.03125000 21
+ 27 1 0.03125000 23
+ 28 1 0.03125000 22
+ 29 1 0.03125000 24
+ 30 1 0.01562500 24
+ 31 1 0.01562500 24
+ 32 1 0.01562500 22
+ 33 1 0.01562500 22
+ 34 1 0.01562500 22
+ 35 1 0.01562500 24
+ 36 1 0.01562500 24
+ 37 1 0.01562500 24
diff --git a/parser/parser-siesta/Al_slab/TIMES b/parser/parser-siesta/Al_slab/TIMES
new file mode 100644
index 0000000..3ed1d45
--- /dev/null
+++ b/parser/parser-siesta/Al_slab/TIMES
@@ -0,0 +1,72 @@
+
+timer: Number of nodes = 8
+timer: Busiest calculating node was node = 1
+timer: Times refer to node = 1
+timer: Total elapsed wall-clock time (sec) = 58.588
+timer: CPU times (sec):
+Calc: Sum, Avge, myNode, Avg/Max = 468.079 58.510 58.610 0.998
+No communications time available. Compile with -DMPI_TIMING
+Tot: Sum, Avge, myNode, Avg/Max = 468.079 58.510 58.610 0.998
+Program times printed if > 0.000E+00 of total
+
+Program Calls Prg.com Prg.com Prg.tot Prg.tot Nod.avg
+ /Tot.com /Tot.tot/Nod.max
+siesta 1 0.000 0.0000 58.610 1.0000 0.998
+Setup 1 0.000 0.0000 0.425 0.0073 0.994
+IterGeom 1 0.000 0.0000 58.113 0.9915 0.998
+state_init 1 0.000 0.0000 0.291 0.0050 0.968
+hsparse 1 0.000 0.0000 0.017 0.0003 0.810
+overlap 1 0.000 0.0000 0.183 0.0031 0.986
+Setup_H0 1 0.000 0.0000 3.826 0.0653 1.000
+naefs 2 0.000 0.0000 0.002 0.0000 0.624
+MolMec 2 0.000 0.0000 0.001 0.0000 0.125
+kinefsm 2 0.000 0.0000 0.184 0.0031 0.972
+nlefsm 2 0.000 0.0000 1.433 0.0244 0.818
+DHSCF_Init 1 0.000 0.0000 2.724 0.0465 0.935
+DHSCF1 1 0.000 0.0000 0.115 0.0020 0.987
+INITMESH 3 0.000 0.0000 0.212 0.0036 0.493
+DHSCF2 1 0.000 0.0000 2.608 0.0445 0.932
+REMESH 1 0.000 0.0000 0.506 0.0086 0.717
+SPLOAD 2 0.000 0.0000 0.212 0.0036 0.493
+REORD 5 0.000 0.0000 0.001 0.0000 0.624
+PHION 1 0.000 0.0000 1.071 0.0183 0.682
+COMM_BSC 35 0.000 0.0000 0.728 0.0124 0.536
+POISON 17 0.000 0.0000 0.804 0.0137 0.985
+fft 34 0.000 0.0000 0.757 0.0129 0.987
+IterSCF 15 0.000 0.0000 49.745 0.8488 0.998
+setup_H 15 0.000 0.0000 19.843 0.3386 1.000
+DHSCF 16 0.000 0.0000 22.749 0.3881 0.980
+DHSCF3 16 0.000 0.0000 21.141 0.3607 1.000
+rhoofd 16 0.000 0.0000 10.373 0.1770 0.950
+cellXC 16 0.000 0.0000 0.566 0.0097 0.988
+vmat 16 0.000 0.0000 8.671 0.1479 0.997
+compute_dm 15 0.000 0.0000 29.581 0.5047 0.997
+diagon 15 0.000 0.0000 29.344 0.5007 0.997
+c-eigval 555 0.000 0.0000 13.957 0.2381 0.994
+c-buildHS 555 0.000 0.0000 0.172 0.0029 0.653
+cdiag 1110 0.000 0.0000 28.297 0.4828 0.990
+cdiag1 1110 0.000 0.0000 0.865 0.0148 0.790
+cdiag2 1110 0.000 0.0000 3.576 0.0610 0.942
+cdiag3 1110 0.000 0.0000 22.031 0.3759 0.980
+cdiag4 1110 0.000 0.0000 0.643 0.0110 0.895
+c-eigvec 555 0.000 0.0000 14.805 0.2526 0.991
+c-buildD 555 0.000 0.0000 0.526 0.0090 0.833
+MIXER 14 0.000 0.0000 0.033 0.0006 0.909
+WriteDM 15 0.000 0.0000 0.308 0.0053 0.988
+PostSCF 1 0.000 0.0000 4.230 0.0722 1.000
+DHSCF4 1 0.000 0.0000 1.607 0.0274 0.782
+dfscf 1 0.000 0.0000 1.325 0.0226 0.750
+overfsm 1 0.000 0.0000 0.012 0.0002 0.813
+No communications time available. Compile with -DMPI_TIMING
+
+Definitions:
+Program: Name of a time-profiled routine (or code section)
+Calls: Number of profiled calls to a program
+Prg.com: CPU time in communications in one program in one node
+Tot.com: CPU time in communications in all progs. in one node
+Prg.tot: total CPU time in one program in one node
+Tot.tot: total CPU time in all programs in one node
+Nod.avg: average calculation time in one program across nodes
+Nod.max: maximum calculation time in one program across nodes
+Calculation time: CPU time excluding communications
+
diff --git a/parser/parser-siesta/Al_slab/err.out.log b/parser/parser-siesta/Al_slab/err.out.log
new file mode 100644
index 0000000..e69de29
diff --git a/parser/parser-siesta/Al_slab/fdf-92462.log b/parser/parser-siesta/Al_slab/fdf-92462.log
new file mode 100644
index 0000000..ce0db54
--- /dev/null
+++ b/parser/parser-siesta/Al_slab/fdf-92462.log
@@ -0,0 +1,319 @@
+SystemName Al_slab
+SystemLabel Al_slab
+XML.Write T # default value
+XML.AbortOnErrors F # default value
+XML.AbortOnWarnings F # default value
+timer_report_threshold 0.000000000 # default value
+UseTreeTimer F # default value
+alloc_report_level 0 # default value
+alloc_report_threshold 0.000000000 # default value
+xc.functional LDA
+xc.authors CA
+MM.Cutoff 30.00000000 Bohr # default value
+MM.UnitsEnergy eV # default value
+MM.UnitsDistance Ang # default value
+WriteIonPlotFiles F # default value
+Atom.Debug.KB.Generation F # default value
+KB.New.Reference.Orbitals F # default value
+user-basis F # default value
+user-basis-netcdf F # default value
+ReparametrizePseudos F # default value
+Restricted.Radial.Grid T # default value
+Rmax.Radial.Grid 0.000000000 # default value
+PAO.BasisSize standard # default value
+PAO.BasisType split # default value
+PAO.SoftDefault F # default value
+PAO.SoftInnerRadius 0.9000000000 # default value
+PAO.SoftPotential 40.00000000 # default value
+PAO.SplitNorm 0.1500000000 # default value
+PAO.SplitNormH -1.000000000 # default value
+Number_of_species 1
+%block Chemical_species_label
+ 1 13 Al
+%endblock Chemical_species_label
+%block PAO.Basis
+ Al 3 # Species label, number of l-shells
+ n=3 0 2 # n, l, Nzeta
+ 5.859 4.513
+ 1.000 1.000
+ n=3 1 2 # n, l, Nzeta
+ 6.809 5.09
+ 1.000 1.000
+ n=3 2 1 # n, l, Nzeta
+ 5.176
+ 1.000
+%endblock PAO.Basis
+FilterCutoff 0.000000000 Ry # default value
+FilterTol 0.000000000 Ry # default value
+KB.Rmax 6.000000000 Bohr # default value
+PAO.EnergyShift 0.2000000000E-01 Ry # default value
+PAO.SplitTailNorm F # default value
+PAO.FixSplitTable F # default value
+PAO.NewSplitCode F # default value
+PAO.Filter F # default value
+PAO.Filter F # default value
+PAO.Filter F # default value
+PAO.Filter F # default value
+PAO.Filter F # default value
+PAO.OldStylePolorbs T # default value
+PAO.SplitTailNorm F # default value
+PAO.FixSplitTable F # default value
+PAO.NewSplitCode F # default value
+Vna.Filter F # default value
+PAO.BasisType split # default value
+Atom-Setup-Only F # default value
+UseStructFile F # default value
+MD.UseStructFile F # default value
+LatticeConstant 1.889726878 Bohr
+# above item originally: LatticeConstant 1.000000000 Ang
+%block LatticeVectors
+%block LatticeVectors
+ 4.457602528 0.0 0.0
+ 0.0 3.152000000 0.0
+ 0.0 0.0 30
+AtomicCoordinatesFormat Ang
+NumberOfAtoms 12
+ZM.UnitsLength Bohr # default value
+ZM.UnitsAngle rad # default value
+ZM.ForceTolLength 0.1555740000E-02 Ry/Bohr # default value
+ZM.ForceTolAngle 0.3565490000E-02 Ry/rad # default value
+ZM.MaxDisplLength 0.2000000000 Bohr # default value
+ZM.MaxDisplAngle 0.3000000000E-02 rad # default value
+ZM.CalcAllForces F # default value
+%block AtomicCoordinatesAndAtomicSpecies
+ 2.228801000 3.152000000 0.0 1
+ 4.457606000 1.576024000 0.0 1
+ 1.485868000 1.576024000 2.414 1
+ 3.714668000 3.152000000 2.414 1
+ 2.971741000 1.576024000 4.828 1
+ 5.200541000 3.152000000 4.828 1
+ 2.228801000 3.152000000 7.242 1
+ 4.457606000 1.576024000 7.242 1
+ 1.485868000 1.576024000 9.656 1
+ 3.714668000 3.152000000 9.656 1
+ 2.971741000 1.576024000 12.07 1
+ 5.200541000 3.152000000 12.07 1
+UseSaveData F # default value
+MD.UseSaveXV F # default value
+MD.UseSaveZM F # default value
+WriteCoorInitial T # default value
+MD.TypeOfRun none # default value
+MaxBondDistance 6.000000000 Bohr # default value
+Output-Structure-Only F # default value
+WriteCoorXmol F # default value
+SpinPolarized F # default value
+NonCollinearSpin F # default value
+HSetupOnly F # default value
+LongOutput F # default value
+WriteDenchar F # default value
+WriteMullikenPop 0 # default value
+WriteHirshfeldPop F # default value
+WriteVoronoiPop F # default value
+PartialChargesAtEveryGeometry F # default value
+PartialChargesAtEveryScfStep F # default value
+MeshCutoff 400.0000000 Ry
+# above item originally: MeshCutoff 400.0000000 Ry
+NetCharge 0.000000000 # default value
+MinSCFIterations 0 # default value
+MaxSCFIterations 10000
+SCFMustConverge F # default value
+MixHamiltonian F # default value
+TS.MixH F # default value
+MixCharge F # default value
+Compat-pre-v4-DM-H F # default value
+SCF.MixAfterConvergence F # default value
+SCF.Recompute-H-After-Scf F # default value
+DM.NumberPulay 5
+DM.NumberBroyden 0 # default value
+DM.FIRE.Mixing F # default value
+DM.MixSCF1 F # default value
+DM.PulayOnFile F # default value
+DM.Pulay.Avoid.First.After.Kick F # default value
+DM.MixingWeight 0.1000000000E-01
+DM.OccupancyTolerance 0.1000000000E-11 # default value
+DM.NumberKick 0 # default value
+DM.KickMixingWeight 0.5000000000 # default value
+DM.Tolerance 0.1000000000E-03
+DM.RequireEnergyConvergence F # default value
+DM.EnergyTolerance 0.7349806700E-06 Ry # default value
+DM.RequireHarrisConvergence F # default value
+DM.HarrisTolerance 0.7349806700E-06 Ry # default value
+MonitorForcesInSCF F # default value
+UseSaveData F # default value
+DM.UseSaveDM T
+NeglNonOverlapInt F # default value
+SolutionMethod diagon
+Diag.DivideAndConquer T # default value
+Diag.Memory 1.000000000 # default value
+ElectronicTemperature 0.1900069269E-02 Ry
+# above item originally: ElectronicTemperature 300.0000000 K
+FixSpin F # default value
+ON.MaxNumIter 1000 # default value
+ON.etol 0.1000000000E-07 # default value
+ON.eta 0.000000000 Ry # default value
+ON.eta_alpha 0.000000000 Ry # default value
+ON.eta_beta 0.000000000 Ry # default value
+On.RcLWF 9.500000000 Bohr # default value
+ON.UseSaveLWF F # default value
+ON.functional kim # default value
+ON.ChemicalPotentialUse F # default value
+ON.ChemicalPotential F # default value
+ON.ChemicalPotentialRc 9.500000000 Bohr # default value
+ON.ChemicalPotentialTemperature 0.5000000000E-01 Ry # default value
+ON.ChemicalPotentialOrder 100 # default value
+MD.VariableCell F # default value
+compat-pre-v4-dynamics F # default value
+MD.TypeOfRun cg # default value
+MD.UseSaveCG F # default value
+Optim.Broyden F # default value
+MD.NumCGsteps 0 # default value
+MD.MaxCGDispl 0.2000000000 Bohr # default value
+MD.MaxForceTol 0.1555740000E-02 Ry/Bohr # default value
+MD.MaxStressTol 0.6797730000E-04 Ry/Bohr**3 # default value
+MD.InitialTimeStep 1 # default value
+MD.FinalTimeStep 1 # default value
+MD.LengthTimeStep 1.000000000 fs # default value
+MD.Quench F # default value
+MD.FireQuench F # default value
+MD.InitialTemperature 0.000000000 K # default value
+MD.TargetTemperature 0.000000000 K # default value
+MD.TargetPressure 0.000000000 Ry/Bohr**3 # default value
+MD.NoseMass 100.0000000 Ry*fs**2 # default value
+MD.ParrinelloRahmanMass 100.0000000 Ry*fs**2 # default value
+MD.AnnealOption TemperatureAndPressure # default value
+MD.TauRelax 100.0000000 fs # default value
+MD.BulkModulus 0.6797730000E-02 Ry/Bohr**3 # default value
+MD.FCDispl 0.4000000000E-01 Bohr # default value
+MD.FCfirst 1 # default value
+MD.FClast 12 # default value
+UseSpatialDecomposition F # default value
+UseDomainDecomposition F # default value
+Harris_functional F # default value
+WriteKpoints F # default value
+WriteForces F # default value
+WriteDM T # default value
+WriteDM.NetCDF F # default value
+WriteDM.History.NetCDF F # default value
+WriteDMHS.NetCDF F # default value
+WriteDMHS.History.NetCDF F # default value
+SCF.Read.Charge.NetCDF F # default value
+SCF.Read.Deformation.Charge.NetCDF F # default value
+SaveInitialChargeDensity F # default value
+UseNewDiagk F # default value
+WriteBands F # default value
+WriteKbands F # default value
+WriteEigenvalues F # default value
+WriteCoorStep F # default value
+WriteMDhistory F # default value
+WriteMDXmol T # default value
+UseSaveData F # default value
+SaveHS F # default value
+FixAuxiliaryCell F # default value
+NaiveAuxiliaryCell F # default value
+ReInitialiseDM T # default value
+DM.AllowReuse T # default value
+DM.AllowExtrapolation T # default value
+DM.NormalizationTolerance 0.1000000000E-04 # default value
+DM.NormalizeDuringSCF T # default value
+MullikenInSCF F # default value
+WarningMinimumAtomicDistance 1.000000000 Bohr # default value
+BornCharge F # default value
+ChangeKgridInMD F # default value
+Diag.ParallelOverK F # default value
+MD.RelaxCellOnly F # default value
+MD.RemoveIntraMolecularPressure F # default value
+COOP.Write F # default value
+SaveRho F # default value
+SaveDeltaRho F # default value
+SaveRhoXC F # default value
+SaveElectrostaticPotential F # default value
+SaveNeutralAtomPotential F # default value
+SaveTotalPotential F # default value
+SaveIonicCharge F # default value
+SaveBaderCharge F # default value
+SaveTotalCharge F # default value
+Siesta2Wannier90.WriteMmn F # default value
+Siesta2Wannier90.WriteUnk F # default value
+Siesta2Wannier90.WriteAmn F # default value
+Siesta2Wannier90.WriteEig F # default value
+Siesta2Wannier90.NumberOfBandsUp 0 # default value
+Siesta2Wannier90.NumberOfBandsDown 0 # default value
+Siesta2Wannier90.NumberOfBands 0 # default value
+RcSpatial 0.000000000 Bohr # default value
+ProcessorGridX 1 # default value
+ProcessorGridY 1 # default value
+ProcessorGridZ 1 # default value
+processorY 2 # default value
+blocksize 20 # default value
+NumberOfEigenStates 156 # default value
+TimeReversalSymmetryForKpoints T # default value
+%block kgrid_Monkhorst_Pack
+ 8 0 0 0.0
+ 0 8 0 0.0
+ 0 0 1 0.0
+LongOutput F # default value
+WriteWaveFunctions F # default value
+ForceAuxCell F # default value
+AtomicCoordinatesFormat Ang
+AtomCoorFormatOut Ang # default value
+LatticeConstant 1.889726878 Bohr
+# above item originally: LatticeConstant 1.000000000 Ang
+DM.FormattedFiles F # default value
+DM.FormattedInput F # default value
+DM.FormattedOutput F # default value
+SCF.Pulay.Damping -1.000000000 # default value
+SCF.MixingWeightAfterPulay 0.5000000000 # default value
+SCF.PulayMinimumHistory 2 # default value
+SCF.PulayDmaxRegion 1000.000000 # default value
+SCF.LinearMixingAfterPulay F # default value
+SCF.Pulay.UseSVD F # default value
+SCF.Pulay.DebugSVD T # default value
+SCF.Pulay.RcondSVD 0.1000000000E-07 # default value
+MeshSubDivisions 2 # default value
+LatticeConstant 1.889726878 Bohr
+# above item originally: LatticeConstant 1.000000000 Ang
+%block LatticeVectors
+%block LatticeVectors
+ 4.457602528 0.0 0.0
+ 0.0 3.152000000 0.0
+ 0.0 0.0 30
+PROCS_PER_NODE 4 # default value
+PROCS_PER_NODE 4 # default value
+DirectPhi F # default value
+SimulateDoping F # default value
+SlabDipoleCorrection F # default value
+Diag.ParallelOverK F # default value
+LatticeConstant 1.889726878 Bohr
+# above item originally: LatticeConstant 1.000000000 Ang
+%block LatticeVectors
+%block LatticeVectors
+ 4.457602528 0.0 0.0
+ 0.0 3.152000000 0.0
+ 0.0 0.0 30
+Diag.AllInOne F # default value
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+SingleExcitation F # default value
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+SCF.Want.Variational.EKS F # default value
+SCF.Want.Variational.EKS F # default value
+SCF.Want.Variational.EKS F # default value
+WriteCoorXmol F # default value
+WriteCoorCerius F # default value
+BasisPressure 0.2000000000 GPa # default value
+OpticalCalculation F # default value
diff --git a/parser/parser-siesta/Al_slab/fdf-95205.log b/parser/parser-siesta/Al_slab/fdf-95205.log
new file mode 100644
index 0000000..31f6313
--- /dev/null
+++ b/parser/parser-siesta/Al_slab/fdf-95205.log
@@ -0,0 +1,504 @@
+SystemName Al_slab
+SystemLabel Al_slab
+XML.Write T # default value
+XML.AbortOnErrors F # default value
+XML.AbortOnWarnings F # default value
+timer_report_threshold 0.000000000 # default value
+UseTreeTimer F # default value
+alloc_report_level 0 # default value
+alloc_report_threshold 0.000000000 # default value
+xc.functional LDA
+xc.authors CA
+MM.Cutoff 30.00000000 Bohr # default value
+MM.UnitsEnergy eV # default value
+MM.UnitsDistance Ang # default value
+WriteIonPlotFiles F # default value
+Atom.Debug.KB.Generation F # default value
+KB.New.Reference.Orbitals F # default value
+user-basis F # default value
+user-basis-netcdf F # default value
+ReparametrizePseudos F # default value
+Restricted.Radial.Grid T # default value
+Rmax.Radial.Grid 0.000000000 # default value
+PAO.BasisSize standard # default value
+PAO.BasisType split # default value
+PAO.SoftDefault F # default value
+PAO.SoftInnerRadius 0.9000000000 # default value
+PAO.SoftPotential 40.00000000 # default value
+PAO.SplitNorm 0.1500000000 # default value
+PAO.SplitNormH -1.000000000 # default value
+Number_of_species 1
+%block Chemical_species_label
+ 1 13 Al
+%endblock Chemical_species_label
+%block PAO.Basis
+ Al 3 # Species label, number of l-shells
+ n=3 0 2 # n, l, Nzeta
+ 5.859 4.513
+ 1.000 1.000
+ n=3 1 2 # n, l, Nzeta
+ 6.809 5.09
+ 1.000 1.000
+ n=3 2 1 # n, l, Nzeta
+ 5.176
+ 1.000
+%endblock PAO.Basis
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+FilterTol 0.000000000 Ry # default value
+KB.Rmax 6.000000000 Bohr # default value
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+UseStructFile F # default value
+MD.UseStructFile F # default value
+LatticeConstant 1.889726878 Bohr
+# above item originally: LatticeConstant 1.000000000 Ang
+%block LatticeVectors
+%block LatticeVectors
+ 4.457602528 0.0 0.0
+ 0.0 3.152000000 0.0
+ 0.0 0.0 30
+AtomicCoordinatesFormat Ang
+NumberOfAtoms 12
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+ZM.UnitsAngle rad # default value
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+ZM.MaxDisplLength 0.2000000000 Bohr # default value
+ZM.MaxDisplAngle 0.3000000000E-02 rad # default value
+ZM.CalcAllForces F # default value
+%block AtomicCoordinatesAndAtomicSpecies
+ 2.228801000 3.152000000 0.0 1
+ 4.457606000 1.576024000 0.0 1
+ 1.485868000 1.576024000 2.414 1
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+ 2.971741000 1.576024000 12.07 1
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+MeshCutoff 400.0000000 Ry
+# above item originally: MeshCutoff 400.0000000 Ry
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+# above item originally: ElectronicTemperature 300.0000000 K
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+SCF.Want.Variational.EKS F # default value
+SCF.Want.Variational.EKS F # default value
+SCF.Want.Variational.EKS F # default value
+SCF.Want.Variational.EKS F # default value
+SCF.Want.Variational.EKS F # default value
+SCF.Want.Variational.EKS F # default value
+SCF.Want.Variational.EKS F # default value
+SCF.Want.Variational.EKS F # default value
+SCF.Want.Variational.EKS F # default value
+SCF.Want.Variational.EKS F # default value
+SCF.Want.Variational.EKS F # default value
diff --git a/parser/parser-siesta/Al_slab/input.fdf b/parser/parser-siesta/Al_slab/input.fdf
new file mode 100644
index 0000000..c027676
--- /dev/null
+++ b/parser/parser-siesta/Al_slab/input.fdf
@@ -0,0 +1,90 @@
+SystemName Al_slab # optional change
+SystemLabel Al_slab
+
+#********************************************************
+# Specification of atomic species and positions
+#********************************************************
+
+# Chemical species
+NumberOfSpecies 1
+%block ChemicalSpeciesLabel
+ 1 13 Al
+%endblock ChemicalSpeciesLabel
+
+# UNIT CELL
+LatticeConstant 1.0 Ang
+%block LatticeVectors
+4.457602528 0.0 0.0
+0.0 3.152000000 0.0
+0.0 0.0 30
+%endblock LatticeVectors
+
+# ATOMIC POSITIONS
+NumberOfAtoms 12
+AtomicCoordinatesFormat Ang
+AtomicCoordinatesFormatOut Ang
+%block AtomicCoordinatesAndAtomicSpecies
+ 2.228801000 3.152000000 0.0 1
+ 4.457606000 1.576024000 0.0 1
+ 1.485868000 1.576024000 2.414 1
+ 3.714668000 3.152000000 2.414 1
+ 2.971741000 1.576024000 4.828 1
+ 5.200541000 3.152000000 4.828 1
+ 2.228801000 3.152000000 7.242 1
+ 4.457606000 1.576024000 7.242 1
+ 1.485868000 1.576024000 9.656 1
+ 3.714668000 3.152000000 9.656 1
+ 2.971741000 1.576024000 12.07 1
+ 5.200541000 3.152000000 12.07 1
+%endblock AtomicCoordinatesAndAtomicSpecies
+
+
+
+#********************************************************
+# DFT options
+#********************************************************
+
+# Basis set variables
+
+%block PAO.Basis # Define Basis set
+Al 3 # Species label, number of l-shells
+ n=3 0 2 # n, l, Nzeta
+ 5.859 4.513
+ 1.000 1.000
+ n=3 1 2 # n, l, Nzeta
+ 6.809 5.09
+ 1.000 1.000
+ n=3 2 1 # n, l, Nzeta
+ 5.176
+ 1.000
+%endblock PAO.Basis
+
+
+
+%block kgrid_Monkhorst_Pack
+ 8 0 0 0.0
+ 0 8 0 0.0
+ 0 0 1 0.0
+%endblock kgrid_Monkhorst_Pack
+
+
+
+# General variables
+ElectronicTemperature 300 K
+MeshCutoff 400. Ry
+xc.functional LDA # Exchange-correlation functional
+xc.authors CA
+
+
+# SCF variables
+
+
+MaxSCFIterations 10000 # Maximum number of SCF iter
+DM.MixingWeight 0.01 # optional change
+DM.Tolerance 1.0E-4
+DM.UseSaveDM T # to use continuation files
+DM.NumberPulay 5
+SolutionMethod diagon
+
+
+
\ No newline at end of file
diff --git a/parser/parser-siesta/Al_slab/out b/parser/parser-siesta/Al_slab/out
new file mode 100644
index 0000000..1a9fa81
--- /dev/null
+++ b/parser/parser-siesta/Al_slab/out
@@ -0,0 +1,543 @@
+Siesta Version: siesta-4.0--500
+Architecture : mpiifort
+Compiler flags: mpiifort -O2
+PP flags : -DMPI -DFC_HAVE_FLUSH -DFC_HAVE_ABORT
+PARALLEL version
+
+* Running on 8 nodes in parallel
+>> Start of run: 7-JUL-2016 9:11:09
+
+ ***********************
+ * WELCOME TO SIESTA *
+ ***********************
+
+reinit: Reading from standard input
+************************** Dump of input data file ****************************
+SystemName Al_slab # optional change
+SystemLabel Al_slab
+#********************************************************
+# Specification of atomic species and positions
+#********************************************************
+# Chemical species
+NumberOfSpecies 1
+%block ChemicalSpeciesLabel
+ 1 13 Al
+%endblock ChemicalSpeciesLabel
+# UNIT CELL
+LatticeConstant 1.0 Ang
+%block LatticeVectors
+4.457602528 0.0 0.0
+0.0 3.152000000 0.0
+0.0 0.0 30
+%endblock LatticeVectors
+# ATOMIC POSITIONS
+NumberOfAtoms 12
+AtomicCoordinatesFormat Ang
+AtomicCoordinatesFormatOut Ang
+%block AtomicCoordinatesAndAtomicSpecies
+ 2.228801000 3.152000000 0.0 1
+ 4.457606000 1.576024000 0.0 1
+ 1.485868000 1.576024000 2.414 1
+ 3.714668000 3.152000000 2.414 1
+ 2.971741000 1.576024000 4.828 1
+ 5.200541000 3.152000000 4.828 1
+ 2.228801000 3.152000000 7.242 1
+ 4.457606000 1.576024000 7.242 1
+ 1.485868000 1.576024000 9.656 1
+ 3.714668000 3.152000000 9.656 1
+ 2.971741000 1.576024000 12.07 1
+ 5.200541000 3.152000000 12.07 1
+%endblock AtomicCoordinatesAndAtomicSpecies
+#********************************************************
+# DFT options
+#********************************************************
+# Basis set variables
+%block PAO.Basis # Define Basis set
+Al 3 # Species label, number of l-shells
+ n=3 0 2 # n, l, Nzeta
+ 5.859 4.513
+ 1.000 1.000
+ n=3 1 2 # n, l, Nzeta
+ 6.809 5.09
+ 1.000 1.000
+ n=3 2 1 # n, l, Nzeta
+ 5.176
+ 1.000
+%endblock PAO.Basis
+%block kgrid_Monkhorst_Pack
+ 8 0 0 0.0
+ 0 8 0 0.0
+ 0 0 1 0.0
+%endblock kgrid_Monkhorst_Pack
+# General variables
+ElectronicTemperature 300 K
+MeshCutoff 400. Ry
+xc.functional LDA # Exchange-correlation functional
+xc.authors CA
+# SCF variables
+MaxSCFIterations 10000 # Maximum number of SCF iter
+DM.MixingWeight 0.01 # optional change
+DM.Tolerance 1.0E-4
+DM.UseSaveDM T # to use continuation files
+DM.NumberPulay 5
+SolutionMethod diagon
+************************** End of input data file *****************************
+
+reinit: -----------------------------------------------------------------------
+reinit: System Name: Al_slab
+reinit: -----------------------------------------------------------------------
+reinit: System Label: Al_slab
+reinit: -----------------------------------------------------------------------
+
+initatom: Reading input for the pseudopotentials and atomic orbitals ----------
+ Species number: 1 Label: Al Atomic number: 13
+Ground state valence configuration: 3s02 3p01
+Reading pseudopotential information in formatted form from Al.psf
+
+Pseudopotential generated from a relativistic atomic calculation
+There are spin-orbit pseudopotentials available
+Spin-orbit interaction is not included in this calculation
+
+Valence configuration for pseudopotential generation:
+3s( 2.00) rc: 2.28
+3p( 1.00) rc: 2.17
+3d( 0.00) rc: 2.06
+4f( 0.00) rc: 2.17
+For Al, standard SIESTA heuristics set lmxkb to 3
+ (one more than the basis l, including polarization orbitals).
+Use PS.lmax or PS.KBprojectors blocks to override.
+
+<basis_specs>
+===============================================================================
+Al Z= 13 Mass= 26.980 Charge= 0.17977+309
+Lmxo=2 Lmxkb= 3 BasisType=split Semic=F
+L=0 Nsemic=0 Cnfigmx=3
+ n=1 nzeta=2 polorb=0
+ splnorm: 0.15000
+ vcte: 0.0000
+ rinn: 0.0000
+ qcoe: 0.0000
+ qyuk: 0.0000
+ qwid: 0.10000E-01
+ rcs: 5.8590 4.5130
+ lambdas: 1.0000 1.0000
+L=1 Nsemic=0 Cnfigmx=3
+ n=1 nzeta=2 polorb=0
+ splnorm: 0.15000
+ vcte: 0.0000
+ rinn: 0.0000
+ qcoe: 0.0000
+ qyuk: 0.0000
+ qwid: 0.10000E-01
+ rcs: 6.8090 5.0900
+ lambdas: 1.0000 1.0000
+L=2 Nsemic=0 Cnfigmx=3
+ n=1 nzeta=1 polorb=0
+ splnorm: 0.15000
+ vcte: 0.0000
+ rinn: 0.0000
+ qcoe: 0.0000
+ qyuk: 0.0000
+ qwid: 0.10000E-01
+ rcs: 5.1760
+ lambdas: 1.0000
+-------------------------------------------------------------------------------
+L=0 Nkbl=1 erefs: 0.17977+309
+L=1 Nkbl=1 erefs: 0.17977+309
+L=2 Nkbl=1 erefs: 0.17977+309
+L=3 Nkbl=1 erefs: 0.17977+309
+===============================================================================
+</basis_specs>
+
+atom: Called for Al (Z = 13)
+
+read_vps: Pseudopotential generation method:
+read_vps: ATM3 Troullier-Martins
+Total valence charge: 3.00000
+
+xc_check: Exchange-correlation functional:
+xc_check: Ceperley-Alder
+V l=0 = -2*Zval/r beyond r= 2.9966
+V l=1 = -2*Zval/r beyond r= 2.9966
+V l=2 = -2*Zval/r beyond r= 2.9966
+V l=3 = -2*Zval/r beyond r= 2.9966
+All V_l potentials equal beyond r= 2.2478
+This should be close to max(r_c) in ps generation
+All pots = -2*Zval/r beyond r= 2.9966
+Using large-core scheme for Vlocal
+
+atom: Estimated core radius 2.99663
+
+atom: Including non-local core corrections could be a good idea
+atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 3.27066
+atom: Maximum radius for r*vlocal+2*Zval: 3.03432
+GHOST: No ghost state for L = 0
+GHOST: No ghost state for L = 1
+GHOST: No ghost state for L = 2
+GHOST: No ghost state for L = 3
+
+KBgen: Kleinman-Bylander projectors:
+ l= 0 rc= 2.333733 el= -0.575560 Ekb= 3.112439 kbcos= 0.285856
+ l= 1 rc= 2.333733 el= -0.205049 Ekb= 0.856547 kbcos= 0.282312
+ l= 2 rc= 2.333733 el= 0.002316 Ekb= -2.199561 kbcos= -0.056888
+ l= 3 rc= 2.333733 el= 0.003408 Ekb= -0.701910 kbcos= -0.008920
+
+KBgen: Total number of Kleinman-Bylander projectors: 16
+atom: -------------------------------------------------------------------------
+
+atom: SANKEY-TYPE ORBITALS:
+atom: Selected multiple-zeta basis: split
+
+SPLIT: Orbitals with angular momentum L= 0
+
+SPLIT: Basis orbitals for state 3s
+
+ izeta = 1
+ lambda = 1.000000
+ rc = 5.959691
+ energy = -0.562953
+ kinetic = 0.402207
+ potential(screened) = -0.965161
+ potential(ionic) = -2.469067
+
+ izeta = 2
+ rmatch = 4.526769
+ splitnorm = 0.301379
+ energy = -0.399723
+ kinetic = 0.780334
+ potential(screened) = -1.180058
+ potential(ionic) = -2.774836
+
+SPLIT: Orbitals with angular momentum L= 1
+
+SPLIT: Basis orbitals for state 3p
+
+ izeta = 1
+ lambda = 1.000000
+ rc = 6.924204
+ energy = -0.181195
+ kinetic = 0.632349
+ potential(screened) = -0.813544
+ potential(ionic) = -2.182512
+
+ izeta = 2
+ rmatch = 5.129527
+ splitnorm = 0.281120
+ energy = -0.034644
+ kinetic = 1.076167
+ potential(screened) = -1.110812
+ potential(ionic) = -2.637837
+
+SPLIT: Orbitals with angular momentum L= 2
+
+SPLIT: Basis orbitals for state 3d
+
+ izeta = 1
+ lambda = 1.000000
+ rc = 5.259387
+ energy = 0.476211
+ kinetic = 1.435804
+ potential(screened) = -0.959593
+ potential(ionic) = -2.341559
+atom: Total number of Sankey-type orbitals: 13
+
+atm_pop: Valence configuration (for local Pseudopot. screening):
+ 3s( 2.00)
+ 3p( 1.00)
+ 3d( 0.00)
+Vna: chval, zval: 3.00000 3.00000
+
+Vna: Cut-off radius for the neutral-atom potential: 6.924204
+
+atom: _________________________________________________________________________
+
+prinput: Basis input ----------------------------------------------------------
+
+PAO.BasisType split
+
+%block ChemicalSpeciesLabel
+ 1 13 Al # Species index, atomic number, species label
+%endblock ChemicalSpeciesLabel
+
+%block PAO.Basis # Define Basis set
+Al 3 # Species label, number of l-shells
+ n=3 0 2 # n, l, Nzeta
+ 5.960 4.527
+ 1.000 1.000
+ n=3 1 2 # n, l, Nzeta
+ 6.924 5.130
+ 1.000 1.000
+ n=3 2 1 # n, l, Nzeta
+ 5.259
+ 1.000
+%endblock PAO.Basis
+
+prinput: ----------------------------------------------------------------------
+
+coor: Atomic-coordinates input format = Cartesian coordinates
+coor: (in Angstroms)
+
+siesta: Atomic coordinates (Bohr) and species
+siesta: 4.21183 5.95642 0.00000 1 1
+siesta: 8.42366 2.97825 0.00000 1 2
+siesta: 2.80788 2.97825 4.56180 1 3
+siesta: 7.01971 5.95642 4.56180 1 4
+siesta: 5.61578 2.97825 9.12360 1 5
+siesta: 9.82760 5.95642 9.12360 1 6
+siesta: 4.21183 5.95642 13.68540 1 7
+siesta: 8.42366 2.97825 13.68540 1 8
+siesta: 2.80788 2.97825 18.24720 1 9
+siesta: 7.01971 5.95642 18.24720 1 10
+siesta: 5.61578 2.97825 22.80900 1 11
+siesta: 9.82760 5.95642 22.80900 1 12
+
+siesta: System type = slab
+
+initatomlists: Number of atoms, orbitals, and projectors: 12 156 192
+
+siesta: ******************** Simulation parameters ****************************
+siesta:
+siesta: The following are some of the parameters of the simulation.
+siesta: A complete list of the parameters used, including default values,
+siesta: can be found in file out.fdf
+siesta:
+redata: Non-Collinear-spin run = F
+redata: SpinPolarized (Up/Down) run = F
+redata: Number of spin components = 1
+redata: Long output = F
+redata: Number of Atomic Species = 1
+redata: Charge density info will appear in .RHO file
+redata: Write Mulliken Pop. = NO
+redata: Mesh Cutoff = 400.0000 Ry
+redata: Net charge of the system = 0.0000 |e|
+redata: Min. number of SCF Iter = 0
+redata: Max. number of SCF Iter = 10000
+redata: Mix DM or H after convergence = F
+redata: Recompute H after scf cycle = F
+redata: Performing Pulay mixing using = 5 iterations
+redata: Mix DM in first SCF step ? = F
+redata: Write Pulay info on disk? = F
+redata: Discard 1st Pulay DM after kick = F
+redata: New DM Mixing Weight = 0.0100
+redata: New DM Occupancy tolerance = 0.000000000001
+redata: No kicks to SCF
+redata: DM Mixing Weight for Kicks = 0.5000
+redata: DM Tolerance for SCF = 0.000100
+redata: Require (free) Energy convergence in SCF = F
+redata: DM (free)Energy tolerance for SCF = 0.000010 eV
+redata: Require Harris convergence for SCF = F
+redata: DM Harris energy tolerance for SCF = 0.000010 eV
+redata: Using Saved Data (generic) = F
+redata: Use continuation files for DM = T
+redata: Neglect nonoverlap interactions = F
+redata: Method of Calculation = Diagonalization
+redata: Divide and Conquer = T
+redata: Electronic Temperature = 0.0019 Ry
+redata: Fix the spin of the system = F
+redata: Dynamics option = Single-point calculation
+redata: ***********************************************************************
+Total number of electrons: 36.000000
+Total ionic charge: 36.000000
+
+* ProcessorY, Blocksize: 2 20
+
+
+* Orbital distribution balance (max,min): 20 16
+
+k-point displ. along 1 input, could be: 0.00 0.50
+k-point displ. along 2 input, could be: 0.00 0.50
+ Kpoints in: 40 . Kpoints trimmed: 37
+
+siesta: k-grid: Number of k-points = 37
+siesta: k-grid: Cutoff (effective) = 12.608 Ang
+siesta: k-grid: Supercell and displacements
+siesta: k-grid: 8 0 0 0.000
+siesta: k-grid: 0 8 0 0.000
+siesta: k-grid: 0 0 1 0.000
+Naive supercell factors: 5 7 1
+
+superc: Internal auxiliary supercell: 5 x 7 x 1 = 35
+superc: Number of atoms, orbitals, and projectors: 420 5460 6720
+
+ ====================================
+ Single-point calculation
+ ====================================
+
+superc: Internal auxiliary supercell: 5 x 7 x 1 = 35
+superc: Number of atoms, orbitals, and projectors: 420 5460 6720
+
+outcell: Unit cell vectors (Ang):
+ 4.457603 0.000000 0.000000
+ 0.000000 3.152000 0.000000
+ 0.000000 0.000000 30.000000
+
+outcell: Cell vector modules (Ang) : 4.457603 3.152000 30.000000
+outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
+outcell: Cell volume (Ang**3) : 421.5109
+New_DM. Step: 1
+Initializing Density Matrix...
+
+iodm: Reading Density Matrix from files
+New grid distribution: 1
+ 1 1: 27 1: 10 1: 48
+ 2 1: 27 1: 10 49: 96
+ 3 1: 27 1: 10 97: 144
+ 4 1: 27 1: 10 145: 192
+ 5 1: 27 11: 20 1: 48
+ 6 1: 27 11: 20 49: 96
+ 7 1: 27 11: 20 97: 144
+ 8 1: 27 11: 20 145: 192
+
+InitMesh: MESH = 54 x 40 x 384 = 829440
+InitMesh: (bp) = 27 x 20 x 192 = 103680
+InitMesh: Mesh cutoff (required, used) = 400.000 405.589 Ry
+ExtMesh (bp) on 0 = 119 x 106 x 144 = 1816416
+New grid distribution: 2
+ 1 1: 27 1: 20 33: 43
+ 2 1: 27 1: 20 65: 75
+ 3 1: 27 1: 20 76: 192
+ 4 1: 27 1: 20 13: 22
+ 5 1: 27 1: 20 1: 12
+ 6 1: 27 1: 20 44: 54
+ 7 1: 27 1: 20 55: 64
+ 8 1: 27 1: 20 23: 32
+New grid distribution: 3
+ 1 1: 27 1: 20 1: 16
+ 2 1: 27 1: 20 32: 46
+ 3 1: 27 1: 20 93: 177
+ 4 1: 27 1: 20 178: 192
+ 5 1: 27 1: 20 78: 92
+ 6 1: 27 1: 20 62: 77
+ 7 1: 27 1: 20 47: 61
+ 8 1: 27 1: 20 17: 31
+Setting up quadratic distribution...
+ExtMesh (bp) on 0 = 119 x 116 x 107 = 1477028
+PhiOnMesh: Number of (b)points on node 0 = 5940
+PhiOnMesh: nlist on node 0 = 559893
+
+stepf: Fermi-Dirac step function
+
+siesta: Program's energy decomposition (eV):
+siesta: Ebs = -295.625301
+siesta: Eions = 1065.907707
+siesta: Ena = 269.128700
+siesta: Ekin = 265.232774
+siesta: Enl = 77.082988
+siesta: DEna = 27.952983
+siesta: DUscf = 1.112664
+siesta: DUext = 0.000000
+siesta: Exc = -256.195036
+siesta: eta*DQ = 0.000000
+siesta: Emadel = 0.000000
+siesta: Emeta = 0.000000
+siesta: Emolmec = 0.000000
+siesta: Ekinion = 0.000000
+siesta: Eharris = -681.751454
+siesta: Etot = -681.592634
+siesta: FreeEng = -681.602693
+
+ scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
+ scf: 1 -681.7515 -681.5926 -681.6027 0.00412 -3.9281
+timer: Routine,Calls,Time,% = IterSCF 1 3.481 43.74
+ scf: 2 -681.8447 -681.7482 -681.7588 0.03125 -3.9414
+ scf: 3 -681.7513 -681.6036 -681.6137 0.00399 -3.9291
+ scf: 4 -681.7513 -681.6440 -681.6540 0.00378 -3.9317
+ scf: 5 -681.7516 -681.6704 -681.6804 0.00329 -3.9323
+ scf: 6 -681.7513 -681.7249 -681.7349 0.00096 -3.9188
+ scf: 7 -681.7513 -681.7293 -681.7393 0.00097 -3.9190
+ scf: 8 -681.7512 -681.7368 -681.7467 0.00052 -3.9211
+ scf: 9 -681.7512 -681.7377 -681.7477 0.00051 -3.9215
+ scf: 10 -681.7512 -681.7468 -681.7568 0.00027 -3.9231
+ scf: 11 -681.7511 -681.7487 -681.7587 0.00022 -3.9239
+ scf: 12 -681.7511 -681.7467 -681.7567 0.00017 -3.9241
+ scf: 13 -681.7511 -681.7465 -681.7565 0.00016 -3.9240
+ scf: 14 -681.7511 -681.7468 -681.7568 0.00014 -3.9238
+ scf: 15 -681.7511 -681.7477 -681.7577 0.00009 -3.9237
+
+SCF Convergence by dMax criterion
+max |DM_out - DM_in|: 0.00009260
+SCF cycle converged after 15 iterations
+
+Using DM_out to compute the final energy and forces
+
+siesta: E_KS(eV) = -681.7511
+
+siesta: E_KS - E_eggbox = -681.7511
+
+siesta: Atomic forces (eV/Ang):
+----------------------------------------
+ Tot -0.002207 -0.000204 -0.014409
+----------------------------------------
+ Max 0.248165
+ Res 0.090073 sqrt( Sum f_i^2 / 3N )
+----------------------------------------
+ Max 0.248165 constrained
+
+Stress-tensor-Voigt (kbar): 1.82 36.14 20.46 0.00 -0.00 0.94
+(Free)E + p*V (eV/cell) -686.8838
+Target enthalpy (eV/cell) -681.7612
+
+siesta: Program's energy decomposition (eV):
+siesta: Ebs = -295.502743
+siesta: Eions = 1065.907707
+siesta: Ena = 269.128700
+siesta: Ekin = 265.084492
+siesta: Enl = 77.300220
+siesta: DEna = 27.749998
+siesta: DUscf = 1.099861
+siesta: DUext = 0.000000
+siesta: Exc = -256.206703
+siesta: eta*DQ = 0.000000
+siesta: Emadel = 0.000000
+siesta: Emeta = 0.000000
+siesta: Emolmec = 0.000000
+siesta: Ekinion = 0.000000
+siesta: Eharris = -681.751140
+siesta: Etot = -681.751138
+siesta: FreeEng = -681.761151
+
+siesta: Final energy (eV):
+siesta: Band Struct. = -295.502743
+siesta: Kinetic = 265.084492
+siesta: Hartree = 5522.614768
+siesta: Ext. field = 0.000000
+siesta: Exch.-corr. = -256.206703
+siesta: Ion-electron = -11272.040464
+siesta: Ion-ion = 5058.796769
+siesta: Ekinion = 0.000000
+siesta: Total = -681.751138
+
+siesta: Atomic forces (eV/Ang):
+siesta: 1 0.024869 0.000050 0.240876
+siesta: 2 0.024882 0.000155 0.240837
+siesta: 3 -0.022063 -0.000241 0.005142
+siesta: 4 -0.022119 0.000053 0.005183
+siesta: 5 -0.009307 -0.000269 -0.108118
+siesta: 6 -0.009281 0.000053 -0.108103
+siesta: 7 0.010073 0.000053 0.110455
+siesta: 8 0.009980 -0.000300 0.110415
+siesta: 9 0.022038 0.000320 -0.007501
+siesta: 10 0.021734 0.000053 -0.007276
+siesta: 11 -0.026509 -0.000181 -0.248155
+siesta: 12 -0.026503 0.000050 -0.248165
+siesta: ----------------------------------------
+siesta: Tot -0.002207 -0.000204 -0.014409
+
+siesta: Stress tensor (static) (eV/Ang**3):
+siesta: 0.001135 0.000000 0.000584
+siesta: 0.000000 0.022558 -0.000001
+siesta: 0.000584 -0.000001 0.012767
+
+siesta: Cell volume = 421.510895 Ang**3
+
+siesta: Pressure (static):
+siesta: Solid Molecule Units
+siesta: -0.00013236 -0.00008483 Ry/Bohr**3
+siesta: -0.01215306 -0.00778904 eV/Ang**3
+siesta: -19.47155480 -12.47954702 kBar
+(Free)E+ p_basis*V_orbitals = -673.236187
+(Free)Eharris+ p_basis*V_orbitals = -673.236189
+
+siesta: Electric dipole (a.u.) = -0.000000 0.000000 0.003909
+siesta: Electric dipole (Debye) = -0.000000 0.000000 0.009935
+>> End of run: 7-JUL-2016 9:12:07
diff --git a/parser/parser-siesta/Al_slab/out.log b/parser/parser-siesta/Al_slab/out.log
new file mode 100644
index 0000000..e69de29
diff --git a/parser/parser-siesta/Al_uc/0_NORMAL_EXIT b/parser/parser-siesta/Al_uc/0_NORMAL_EXIT
new file mode 100644
index 0000000..e69de29
diff --git a/parser/parser-siesta/Al_uc/Al.BONDS b/parser/parser-siesta/Al_uc/Al.BONDS
new file mode 100644
index 0000000..a10e3b8
--- /dev/null
+++ b/parser/parser-siesta/Al_uc/Al.BONDS
@@ -0,0 +1,13 @@
+Neighbors of: 1 Al at: 0.0000 0.0000 0.0000
+ 1 Al 2.8837 Ang. Really at: 3.8533 0.0000 -3.8533
+ 1 Al 2.8837 Ang. Really at: -3.8533 -3.8533 0.0000
+ 1 Al 2.8837 Ang. Really at: 0.0000 -3.8533 3.8533
+ 1 Al 2.8837 Ang. Really at: -3.8533 0.0000 -3.8533
+ 1 Al 2.8837 Ang. Really at: 3.8533 -3.8533 0.0000
+ 1 Al 2.8837 Ang. Really at: 3.8533 0.0000 3.8533
+ 1 Al 2.8837 Ang. Really at: 0.0000 3.8533 -3.8533
+ 1 Al 2.8837 Ang. Really at: 3.8533 3.8533 0.0000
+ 1 Al 2.8837 Ang. Really at: -3.8533 0.0000 3.8533
+ 1 Al 2.8837 Ang. Really at: -3.8533 3.8533 0.0000
+ 1 Al 2.8837 Ang. Really at: 0.0000 3.8533 3.8533
+ 1 Al 2.8837 Ang. Really at: 0.0000 -3.8533 -3.8533
diff --git a/parser/parser-siesta/Al_uc/Al.BONDS_FINAL b/parser/parser-siesta/Al_uc/Al.BONDS_FINAL
new file mode 100644
index 0000000..a10e3b8
--- /dev/null
+++ b/parser/parser-siesta/Al_uc/Al.BONDS_FINAL
@@ -0,0 +1,13 @@
+Neighbors of: 1 Al at: 0.0000 0.0000 0.0000
+ 1 Al 2.8837 Ang. Really at: 3.8533 0.0000 -3.8533
+ 1 Al 2.8837 Ang. Really at: -3.8533 -3.8533 0.0000
+ 1 Al 2.8837 Ang. Really at: 0.0000 -3.8533 3.8533
+ 1 Al 2.8837 Ang. Really at: -3.8533 0.0000 -3.8533
+ 1 Al 2.8837 Ang. Really at: 3.8533 -3.8533 0.0000
+ 1 Al 2.8837 Ang. Really at: 3.8533 0.0000 3.8533
+ 1 Al 2.8837 Ang. Really at: 0.0000 3.8533 -3.8533
+ 1 Al 2.8837 Ang. Really at: 3.8533 3.8533 0.0000
+ 1 Al 2.8837 Ang. Really at: -3.8533 0.0000 3.8533
+ 1 Al 2.8837 Ang. Really at: -3.8533 3.8533 0.0000
+ 1 Al 2.8837 Ang. Really at: 0.0000 3.8533 3.8533
+ 1 Al 2.8837 Ang. Really at: 0.0000 -3.8533 -3.8533
diff --git a/parser/parser-siesta/Al_uc/Al.DM b/parser/parser-siesta/Al_uc/Al.DM
new file mode 100644
index 0000000000000000000000000000000000000000..3f3c8efb641377752428fb2ce30306ff7405095a
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new file mode 100644
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diff --git a/parser/parser-siesta/Al_uc/Al.FA b/parser/parser-siesta/Al_uc/Al.FA
new file mode 100644
index 0000000..de22b6d
--- /dev/null
+++ b/parser/parser-siesta/Al_uc/Al.FA
@@ -0,0 +1,2 @@
+ 1
+ 1 -0.000000 -0.000000 -0.000000
diff --git a/parser/parser-siesta/Al_uc/Al.KP b/parser/parser-siesta/Al_uc/Al.KP
new file mode 100644
index 0000000..667451c
--- /dev/null
+++ b/parser/parser-siesta/Al_uc/Al.KP
@@ -0,0 +1,133 @@
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diff --git a/parser/parser-siesta/Al_uc/Al.ORB_INDX b/parser/parser-siesta/Al_uc/Al.ORB_INDX
new file mode 100644
index 0000000..97cf282
--- /dev/null
+++ b/parser/parser-siesta/Al_uc/Al.ORB_INDX
@@ -0,0 +1,4481 @@
+ 13 4459 = orbitals in unit cell and supercell. See end of file.
+
+ io ia is spec iao n l m z p sym rc isc iuo
+ 1 1 1 Al 1 3 0 0 1 F s 5.960 0 0 0 1
+ 2 1 1 Al 2 3 0 0 2 F s 4.527 0 0 0 2
+ 3 1 1 Al 3 3 1 -1 1 F py 6.924 0 0 0 3
+ 4 1 1 Al 4 3 1 0 1 F pz 6.924 0 0 0 4
+ 5 1 1 Al 5 3 1 1 1 F px 6.924 0 0 0 5
+ 6 1 1 Al 6 3 1 -1 2 F py 5.130 0 0 0 6
+ 7 1 1 Al 7 3 1 0 2 F pz 5.130 0 0 0 7
+ 8 1 1 Al 8 3 1 1 2 F px 5.130 0 0 0 8
+ 9 1 1 Al 9 3 2 -2 1 F dxy 5.259 0 0 0 9
+ 10 1 1 Al 10 3 2 -1 1 F dyz 5.259 0 0 0 10
+ 11 1 1 Al 11 3 2 0 1 F dz2 5.259 0 0 0 11
+ 12 1 1 Al 12 3 2 1 1 F dxz 5.259 0 0 0 12
+ 13 1 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 0 0 13
+ 14 2 1 Al 1 3 0 0 1 F s 5.960 1 0 0 1
+ 15 2 1 Al 2 3 0 0 2 F s 4.527 1 0 0 2
+ 16 2 1 Al 3 3 1 -1 1 F py 6.924 1 0 0 3
+ 17 2 1 Al 4 3 1 0 1 F pz 6.924 1 0 0 4
+ 18 2 1 Al 5 3 1 1 1 F px 6.924 1 0 0 5
+ 19 2 1 Al 6 3 1 -1 2 F py 5.130 1 0 0 6
+ 20 2 1 Al 7 3 1 0 2 F pz 5.130 1 0 0 7
+ 21 2 1 Al 8 3 1 1 2 F px 5.130 1 0 0 8
+ 22 2 1 Al 9 3 2 -2 1 F dxy 5.259 1 0 0 9
+ 23 2 1 Al 10 3 2 -1 1 F dyz 5.259 1 0 0 10
+ 24 2 1 Al 11 3 2 0 1 F dz2 5.259 1 0 0 11
+ 25 2 1 Al 12 3 2 1 1 F dxz 5.259 1 0 0 12
+ 26 2 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 0 0 13
+ 27 3 1 Al 1 3 0 0 1 F s 5.960 2 0 0 1
+ 28 3 1 Al 2 3 0 0 2 F s 4.527 2 0 0 2
+ 29 3 1 Al 3 3 1 -1 1 F py 6.924 2 0 0 3
+ 30 3 1 Al 4 3 1 0 1 F pz 6.924 2 0 0 4
+ 31 3 1 Al 5 3 1 1 1 F px 6.924 2 0 0 5
+ 32 3 1 Al 6 3 1 -1 2 F py 5.130 2 0 0 6
+ 33 3 1 Al 7 3 1 0 2 F pz 5.130 2 0 0 7
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+ 1755 135 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 -2 2 13
+ 1756 136 1 Al 1 3 0 0 1 F s 5.960 2 -2 2 1
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+ 1808 140 1 Al 1 3 0 0 1 F s 5.960 -1 -2 2 1
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+ 1840 142 1 Al 7 3 1 0 2 F pz 5.130 1 -1 2 7
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+ 1846 142 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 -1 2 13
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+ 1860 144 1 Al 1 3 0 0 1 F s 5.960 3 -1 2 1
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+ 1866 144 1 Al 7 3 1 0 2 F pz 5.130 3 -1 2 7
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+ 1886 146 1 Al 1 3 0 0 1 F s 5.960 -2 -1 2 1
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+ 1910 147 1 Al 12 3 2 1 1 F dxz 5.259 -1 -1 2 12
+ 1911 147 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 -1 2 13
+ 1912 148 1 Al 1 3 0 0 1 F s 5.960 0 0 3 1
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+ 1914 148 1 Al 3 3 1 -1 1 F py 6.924 0 0 3 3
+ 1915 148 1 Al 4 3 1 0 1 F pz 6.924 0 0 3 4
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+ 1917 148 1 Al 6 3 1 -1 2 F py 5.130 0 0 3 6
+ 1918 148 1 Al 7 3 1 0 2 F pz 5.130 0 0 3 7
+ 1919 148 1 Al 8 3 1 1 2 F px 5.130 0 0 3 8
+ 1920 148 1 Al 9 3 2 -2 1 F dxy 5.259 0 0 3 9
+ 1921 148 1 Al 10 3 2 -1 1 F dyz 5.259 0 0 3 10
+ 1922 148 1 Al 11 3 2 0 1 F dz2 5.259 0 0 3 11
+ 1923 148 1 Al 12 3 2 1 1 F dxz 5.259 0 0 3 12
+ 1924 148 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 0 3 13
+ 1925 149 1 Al 1 3 0 0 1 F s 5.960 1 0 3 1
+ 1926 149 1 Al 2 3 0 0 2 F s 4.527 1 0 3 2
+ 1927 149 1 Al 3 3 1 -1 1 F py 6.924 1 0 3 3
+ 1928 149 1 Al 4 3 1 0 1 F pz 6.924 1 0 3 4
+ 1929 149 1 Al 5 3 1 1 1 F px 6.924 1 0 3 5
+ 1930 149 1 Al 6 3 1 -1 2 F py 5.130 1 0 3 6
+ 1931 149 1 Al 7 3 1 0 2 F pz 5.130 1 0 3 7
+ 1932 149 1 Al 8 3 1 1 2 F px 5.130 1 0 3 8
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+ 1934 149 1 Al 10 3 2 -1 1 F dyz 5.259 1 0 3 10
+ 1935 149 1 Al 11 3 2 0 1 F dz2 5.259 1 0 3 11
+ 1936 149 1 Al 12 3 2 1 1 F dxz 5.259 1 0 3 12
+ 1937 149 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 0 3 13
+ 1938 150 1 Al 1 3 0 0 1 F s 5.960 2 0 3 1
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+ 1940 150 1 Al 3 3 1 -1 1 F py 6.924 2 0 3 3
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+ 1944 150 1 Al 7 3 1 0 2 F pz 5.130 2 0 3 7
+ 1945 150 1 Al 8 3 1 1 2 F px 5.130 2 0 3 8
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+ 1948 150 1 Al 11 3 2 0 1 F dz2 5.259 2 0 3 11
+ 1949 150 1 Al 12 3 2 1 1 F dxz 5.259 2 0 3 12
+ 1950 150 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 0 3 13
+ 1951 151 1 Al 1 3 0 0 1 F s 5.960 3 0 3 1
+ 1952 151 1 Al 2 3 0 0 2 F s 4.527 3 0 3 2
+ 1953 151 1 Al 3 3 1 -1 1 F py 6.924 3 0 3 3
+ 1954 151 1 Al 4 3 1 0 1 F pz 6.924 3 0 3 4
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+ 1956 151 1 Al 6 3 1 -1 2 F py 5.130 3 0 3 6
+ 1957 151 1 Al 7 3 1 0 2 F pz 5.130 3 0 3 7
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+ 1964 152 1 Al 1 3 0 0 1 F s 5.960 -3 0 3 1
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+ 2009 155 1 Al 7 3 1 0 2 F pz 5.130 0 1 3 7
+ 2010 155 1 Al 8 3 1 1 2 F px 5.130 0 1 3 8
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+ 2012 155 1 Al 10 3 2 -1 1 F dyz 5.259 0 1 3 10
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+ 4381 337 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 -1 -1 13
+ 4382 338 1 Al 1 3 0 0 1 F s 5.960 1 -1 -1 1
+ 4383 338 1 Al 2 3 0 0 2 F s 4.527 1 -1 -1 2
+ 4384 338 1 Al 3 3 1 -1 1 F py 6.924 1 -1 -1 3
+ 4385 338 1 Al 4 3 1 0 1 F pz 6.924 1 -1 -1 4
+ 4386 338 1 Al 5 3 1 1 1 F px 6.924 1 -1 -1 5
+ 4387 338 1 Al 6 3 1 -1 2 F py 5.130 1 -1 -1 6
+ 4388 338 1 Al 7 3 1 0 2 F pz 5.130 1 -1 -1 7
+ 4389 338 1 Al 8 3 1 1 2 F px 5.130 1 -1 -1 8
+ 4390 338 1 Al 9 3 2 -2 1 F dxy 5.259 1 -1 -1 9
+ 4391 338 1 Al 10 3 2 -1 1 F dyz 5.259 1 -1 -1 10
+ 4392 338 1 Al 11 3 2 0 1 F dz2 5.259 1 -1 -1 11
+ 4393 338 1 Al 12 3 2 1 1 F dxz 5.259 1 -1 -1 12
+ 4394 338 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 -1 -1 13
+ 4395 339 1 Al 1 3 0 0 1 F s 5.960 2 -1 -1 1
+ 4396 339 1 Al 2 3 0 0 2 F s 4.527 2 -1 -1 2
+ 4397 339 1 Al 3 3 1 -1 1 F py 6.924 2 -1 -1 3
+ 4398 339 1 Al 4 3 1 0 1 F pz 6.924 2 -1 -1 4
+ 4399 339 1 Al 5 3 1 1 1 F px 6.924 2 -1 -1 5
+ 4400 339 1 Al 6 3 1 -1 2 F py 5.130 2 -1 -1 6
+ 4401 339 1 Al 7 3 1 0 2 F pz 5.130 2 -1 -1 7
+ 4402 339 1 Al 8 3 1 1 2 F px 5.130 2 -1 -1 8
+ 4403 339 1 Al 9 3 2 -2 1 F dxy 5.259 2 -1 -1 9
+ 4404 339 1 Al 10 3 2 -1 1 F dyz 5.259 2 -1 -1 10
+ 4405 339 1 Al 11 3 2 0 1 F dz2 5.259 2 -1 -1 11
+ 4406 339 1 Al 12 3 2 1 1 F dxz 5.259 2 -1 -1 12
+ 4407 339 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 -1 -1 13
+ 4408 340 1 Al 1 3 0 0 1 F s 5.960 3 -1 -1 1
+ 4409 340 1 Al 2 3 0 0 2 F s 4.527 3 -1 -1 2
+ 4410 340 1 Al 3 3 1 -1 1 F py 6.924 3 -1 -1 3
+ 4411 340 1 Al 4 3 1 0 1 F pz 6.924 3 -1 -1 4
+ 4412 340 1 Al 5 3 1 1 1 F px 6.924 3 -1 -1 5
+ 4413 340 1 Al 6 3 1 -1 2 F py 5.130 3 -1 -1 6
+ 4414 340 1 Al 7 3 1 0 2 F pz 5.130 3 -1 -1 7
+ 4415 340 1 Al 8 3 1 1 2 F px 5.130 3 -1 -1 8
+ 4416 340 1 Al 9 3 2 -2 1 F dxy 5.259 3 -1 -1 9
+ 4417 340 1 Al 10 3 2 -1 1 F dyz 5.259 3 -1 -1 10
+ 4418 340 1 Al 11 3 2 0 1 F dz2 5.259 3 -1 -1 11
+ 4419 340 1 Al 12 3 2 1 1 F dxz 5.259 3 -1 -1 12
+ 4420 340 1 Al 13 3 2 2 1 F dx2-y2 5.259 3 -1 -1 13
+ 4421 341 1 Al 1 3 0 0 1 F s 5.960 -3 -1 -1 1
+ 4422 341 1 Al 2 3 0 0 2 F s 4.527 -3 -1 -1 2
+ 4423 341 1 Al 3 3 1 -1 1 F py 6.924 -3 -1 -1 3
+ 4424 341 1 Al 4 3 1 0 1 F pz 6.924 -3 -1 -1 4
+ 4425 341 1 Al 5 3 1 1 1 F px 6.924 -3 -1 -1 5
+ 4426 341 1 Al 6 3 1 -1 2 F py 5.130 -3 -1 -1 6
+ 4427 341 1 Al 7 3 1 0 2 F pz 5.130 -3 -1 -1 7
+ 4428 341 1 Al 8 3 1 1 2 F px 5.130 -3 -1 -1 8
+ 4429 341 1 Al 9 3 2 -2 1 F dxy 5.259 -3 -1 -1 9
+ 4430 341 1 Al 10 3 2 -1 1 F dyz 5.259 -3 -1 -1 10
+ 4431 341 1 Al 11 3 2 0 1 F dz2 5.259 -3 -1 -1 11
+ 4432 341 1 Al 12 3 2 1 1 F dxz 5.259 -3 -1 -1 12
+ 4433 341 1 Al 13 3 2 2 1 F dx2-y2 5.259 -3 -1 -1 13
+ 4434 342 1 Al 1 3 0 0 1 F s 5.960 -2 -1 -1 1
+ 4435 342 1 Al 2 3 0 0 2 F s 4.527 -2 -1 -1 2
+ 4436 342 1 Al 3 3 1 -1 1 F py 6.924 -2 -1 -1 3
+ 4437 342 1 Al 4 3 1 0 1 F pz 6.924 -2 -1 -1 4
+ 4438 342 1 Al 5 3 1 1 1 F px 6.924 -2 -1 -1 5
+ 4439 342 1 Al 6 3 1 -1 2 F py 5.130 -2 -1 -1 6
+ 4440 342 1 Al 7 3 1 0 2 F pz 5.130 -2 -1 -1 7
+ 4441 342 1 Al 8 3 1 1 2 F px 5.130 -2 -1 -1 8
+ 4442 342 1 Al 9 3 2 -2 1 F dxy 5.259 -2 -1 -1 9
+ 4443 342 1 Al 10 3 2 -1 1 F dyz 5.259 -2 -1 -1 10
+ 4444 342 1 Al 11 3 2 0 1 F dz2 5.259 -2 -1 -1 11
+ 4445 342 1 Al 12 3 2 1 1 F dxz 5.259 -2 -1 -1 12
+ 4446 342 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 -1 -1 13
+ 4447 343 1 Al 1 3 0 0 1 F s 5.960 -1 -1 -1 1
+ 4448 343 1 Al 2 3 0 0 2 F s 4.527 -1 -1 -1 2
+ 4449 343 1 Al 3 3 1 -1 1 F py 6.924 -1 -1 -1 3
+ 4450 343 1 Al 4 3 1 0 1 F pz 6.924 -1 -1 -1 4
+ 4451 343 1 Al 5 3 1 1 1 F px 6.924 -1 -1 -1 5
+ 4452 343 1 Al 6 3 1 -1 2 F py 5.130 -1 -1 -1 6
+ 4453 343 1 Al 7 3 1 0 2 F pz 5.130 -1 -1 -1 7
+ 4454 343 1 Al 8 3 1 1 2 F px 5.130 -1 -1 -1 8
+ 4455 343 1 Al 9 3 2 -2 1 F dxy 5.259 -1 -1 -1 9
+ 4456 343 1 Al 10 3 2 -1 1 F dyz 5.259 -1 -1 -1 10
+ 4457 343 1 Al 11 3 2 0 1 F dz2 5.259 -1 -1 -1 11
+ 4458 343 1 Al 12 3 2 1 1 F dxz 5.259 -1 -1 -1 12
+ 4459 343 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 -1 -1 13
+
+Column codes:
+ io = Orbital index in supercell
+ ia = Atom to which orbital belongs
+ is = Atomic species index
+spec = Atomic species label
+ iao = Orbital index within atom
+ n = Principal quantum number
+ l = Angular mumentum quantum number
+ m = Magnetic quantum number of (real) orbital:
+ m<0 => sin(m*phi), m>=0 => cos(m*phi)
+ z = Zeta index of orbital
+ p = Is this a polarization orbital? (False|True)
+ sym = Symmetry name of real orbital
+ rc = Cutoff radius of orbital (Bohr)
+ isc = Unit cell indexes to which orbital belongs:
+ center(io) = center(iuo) + sum_(i=1:3) cell_vec(i) * isc(i)
+ iuo = Equivalent orbital in first unit cell
+
diff --git a/parser/parser-siesta/Al_uc/Al.RHO b/parser/parser-siesta/Al_uc/Al.RHO
new file mode 100644
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diff --git a/parser/parser-siesta/Al_uc/Al.STRUCT_OUT b/parser/parser-siesta/Al_uc/Al.STRUCT_OUT
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index 0000000..d0ddb96
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diff --git a/parser/parser-siesta/Al_uc/Al.VH b/parser/parser-siesta/Al_uc/Al.VH
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diff --git a/parser/parser-siesta/Al_uc/Al.XV b/parser/parser-siesta/Al_uc/Al.XV
new file mode 100644
index 0000000..9d77237
--- /dev/null
+++ b/parser/parser-siesta/Al_uc/Al.XV
@@ -0,0 +1,5 @@
+ 3.853342076 0.000000000 3.853342076 0.000000000 0.000000000 0.000000000
+ 3.853342076 3.853342076 0.000000000 0.000000000 0.000000000 0.000000000
+ 0.000000000 3.853342076 3.853342076 0.000000000 0.000000000 0.000000000
+ 1
+ 1 13 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
diff --git a/parser/parser-siesta/Al_uc/Al.alloc b/parser/parser-siesta/Al_uc/Al.alloc
new file mode 100644
index 0000000..540a70d
--- /dev/null
+++ b/parser/parser-siesta/Al_uc/Al.alloc
@@ -0,0 +1,29 @@
+
+
+Allocation summary at 2016/07/07 08:35:04.401 +02:00
+
+Present memory all nodes : 0.000000 MB
+Added peak mem all nodes : 0.000000 MB
+Min peak memory in a node: 0.000000 MB
+Max peak memory in a node: 0.000000 MB
+
+Maximum peak of memory occurred in node: 0
+
+Present memory allocation: 0.000000 MB
+Maximum memory allocation: 0.000000 MB
+Occurred after allocating:
+In routine:
+
+Allocation summary at 2016/07/07 08:35:04.402 +02:00
+
+Present memory all nodes : 0.000000 MB
+Added peak mem all nodes : 0.000000 MB
+Min peak memory in a node: 0.000000 MB
+Max peak memory in a node: 0.000000 MB
+
+Maximum peak of memory occurred in node: 1
+
+Present memory allocation: 0.000000 MB
+Maximum memory allocation: 0.000000 MB
+Occurred after allocating:
+In routine:
diff --git a/parser/parser-siesta/Al_uc/Al.ion b/parser/parser-siesta/Al_uc/Al.ion
new file mode 100644
index 0000000..b642695
--- /dev/null
+++ b/parser/parser-siesta/Al_uc/Al.ion
@@ -0,0 +1,5582 @@
+<preamble>
+
+<basis_specs>
+===============================================================================
+Al Z= 13 Mass= 26.980 Charge= 0.17977+309
+Lmxo=2 Lmxkb= 3 BasisType=split Semic=F
+L=0 Nsemic=0 Cnfigmx=3
+ n=1 nzeta=2 polorb=0
+ splnorm: 0.15000
+ vcte: 0.0000
+ rinn: 0.0000
+ qcoe: 0.0000
+ qyuk: 0.0000
+ qwid: 0.10000E-01
+ rcs: 5.9597 4.5268
+ lambdas: 1.0000 1.0000
+L=1 Nsemic=0 Cnfigmx=3
+ n=1 nzeta=2 polorb=0
+ splnorm: 0.15000
+ vcte: 0.0000
+ rinn: 0.0000
+ qcoe: 0.0000
+ qyuk: 0.0000
+ qwid: 0.10000E-01
+ rcs: 6.9242 5.1295
+ lambdas: 1.0000 1.0000
+L=2 Nsemic=0 Cnfigmx=3
+ n=1 nzeta=1 polorb=0
+ splnorm: 0.15000
+ vcte: 0.0000
+ rinn: 0.0000
+ qcoe: 0.0000
+ qyuk: 0.0000
+ qwid: 0.10000E-01
+ rcs: 5.2594
+ lambdas: 1.0000
+-------------------------------------------------------------------------------
+L=0 Nkbl=1 erefs:-0.57556
+L=1 Nkbl=1 erefs:-0.20505
+L=2 Nkbl=1 erefs: 0.23162E-02
+L=3 Nkbl=1 erefs: 0.34075E-02
+===============================================================================
+</basis_specs>
+
+<pseudopotential_header>
+ Al ca rel nc
+ ATM3 21-NOV-15 Troullier-Martins
+ 3s 2.00r r= 2.28/3p 1.00r r= 2.17/3d 0.00r r= 2.06/4f 0.00r r= 2.17/
+</pseudopotential_header>
+</preamble>
+Al # Symbol
+Al # Label
+ 13 # Atomic number
+ 3.00000000000 # Valence charge
+ 26.9800000000 # Mass
+ 6.52851300467 # Self energy
+ 2 5 # Lmax for basis, no. of nl orbitals
+ 3 4 # Lmax for projectors, no. of nl KB projectors
+# PAOs:__________________________
+ 0 3 1 0 2.000000 #orbital l, n, z, is_polarized, population
+ 500 0.119432687179E-01 5.95969109024 # npts, delta, cutoff
+ 0.00000000000 0.244501037248
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+ 500 0.138761604052E-01 6.92420404218 # npts, delta, cutoff
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diff --git a/parser/parser-siesta/Al_uc/Al.ion.xml b/parser/parser-siesta/Al_uc/Al.ion.xml
new file mode 100644
index 0000000..1f02b35
--- /dev/null
+++ b/parser/parser-siesta/Al_uc/Al.ion.xml
@@ -0,0 +1,6220 @@
+<ion version="0.1">
+<symbol> Al </symbol>
+<label> Al </label>
+<z> 13 </z>
+<valence> 3.00000000000 </valence>
+<mass> 26.9800000000 </mass>
+<self_energy> 6.52851300467 </self_energy>
+<lmax_basis> 2 </lmax_basis>
+<norbs_nl> 5 </norbs_nl>
+<lmax_projs> 3 </lmax_projs>
+<nprojs_nl> 4 </nprojs_nl>
+<preamble>
+
+<basis_specs>
+===============================================================================
+Al Z= 13 Mass= 26.980 Charge= 0.17977+309
+Lmxo=2 Lmxkb= 3 BasisType=split Semic=F
+L=0 Nsemic=0 Cnfigmx=3
+ n=1 nzeta=2 polorb=0
+ splnorm: 0.15000
+ vcte: 0.0000
+ rinn: 0.0000
+ qcoe: 0.0000
+ qyuk: 0.0000
+ qwid: 0.10000E-01
+ rcs: 5.9597 4.5268
+ lambdas: 1.0000 1.0000
+L=1 Nsemic=0 Cnfigmx=3
+ n=1 nzeta=2 polorb=0
+ splnorm: 0.15000
+ vcte: 0.0000
+ rinn: 0.0000
+ qcoe: 0.0000
+ qyuk: 0.0000
+ qwid: 0.10000E-01
+ rcs: 6.9242 5.1295
+ lambdas: 1.0000 1.0000
+L=2 Nsemic=0 Cnfigmx=3
+ n=1 nzeta=1 polorb=0
+ splnorm: 0.15000
+ vcte: 0.0000
+ rinn: 0.0000
+ qcoe: 0.0000
+ qyuk: 0.0000
+ qwid: 0.10000E-01
+ rcs: 5.2594
+ lambdas: 1.0000
+-------------------------------------------------------------------------------
+L=0 Nkbl=1 erefs:-0.57556
+L=1 Nkbl=1 erefs:-0.20505
+L=2 Nkbl=1 erefs: 0.23162E-02
+L=3 Nkbl=1 erefs: 0.34075E-02
+===============================================================================
+</basis_specs>
+
+<pseudopotential_header>
+ Al ca rel nc
+ ATM3 21-NOV-15 Troullier-Martins
+ 3s 2.00r r= 2.28/3p 1.00r r= 2.17/3d 0.00r r= 2.06/4f 0.00r r= 2.17/
+</pseudopotential_header>
+</preamble>
+<paos>
+<orbital
+ l=" 0"
+ n=" 3"
+ z=" 1"
+ ispol=" 0"
+ population=" 2.00000000000"
+ >
+<radfunc>
+<npts> 500 </npts>
+<delta> 0.119432687179E-01 </delta>
+<cutoff> 5.95969109024 </cutoff>
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diff --git a/parser/parser-siesta/Al_uc/Al.psf b/parser/parser-siesta/Al_uc/Al.psf
new file mode 100644
index 0000000..cc45111
--- /dev/null
+++ b/parser/parser-siesta/Al_uc/Al.psf
@@ -0,0 +1,2691 @@
+ Al ca rel nc
+ ATM3 21-NOV-15 Troullier-Martins
+ 3s 2.00r r= 2.28/3p 1.00r r= 2.17/3d 0.00r r= 2.06/4f 0.00r r= 2.17/
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+ 0.607700988956E-44 0.163522397142E-44 0.432802368606E-45 0.112651490318E-45
diff --git a/parser/parser-siesta/Al_uc/Al.sh b/parser/parser-siesta/Al_uc/Al.sh
new file mode 100644
index 0000000..27082e7
--- /dev/null
+++ b/parser/parser-siesta/Al_uc/Al.sh
@@ -0,0 +1,17 @@
+#!/bin/bash
+#SBATCH --nodes=1
+#SBATCH --time=30:00
+#SBATCH --ntasks=2
+#SBATCH -p debug
+#SBATCH --output=out.log
+#SBATCH --error=err.out.log
+#SBATCH --exclusive
+
+#load the environment
+
+ulimit -s unlimited
+export I_MPI_PMI_LIBRARY=/usr/lib64/libpmi.so
+export I_MPI_FABRICS=shm:dapl
+module load intel/2016a
+
+srun --resv-ports -N 1 -n 2 /home/andrea/siesta-4.0/Obj/siesta < input.fdf > out
\ No newline at end of file
diff --git a/parser/parser-siesta/Al_uc/Al.times b/parser/parser-siesta/Al_uc/Al.times
new file mode 100644
index 0000000..bb508a1
--- /dev/null
+++ b/parser/parser-siesta/Al_uc/Al.times
@@ -0,0 +1,68 @@
+
+timer: Number of nodes = 2
+timer: Busiest calculating node was node = 1
+timer: Times refer to node = 1
+timer: Total elapsed wall-clock time (sec) = 4.840
+timer: CPU times (sec):
+Calc: Sum, Avge, myNode, Avg/Max = 9.627 4.813 4.839 0.995
+No communications time available. Compile with -DMPI_TIMING
+Tot: Sum, Avge, myNode, Avg/Max = 9.627 4.813 4.839 0.995
+Program times printed if > 0.000E+00 of total
+
+Program Calls Prg.com Prg.com Prg.tot Prg.tot Nod.avg
+ /Tot.com /Tot.tot/Nod.max
+siesta 1 0.000 0.0000 4.839 1.0000 0.995
+Setup 1 0.000 0.0000 0.421 0.0870 0.982
+IterGeom 1 0.000 0.0000 4.079 0.8430 0.994
+state_init 1 0.000 0.0000 0.190 0.0393 0.882
+hsparse 1 0.000 0.0000 0.006 0.0012 0.875
+overlap 1 0.000 0.0000 0.123 0.0254 0.780
+Setup_H0 1 0.000 0.0000 1.777 0.3671 1.000
+naefs 2 0.000 0.0000 0.002 0.0004 0.500
+kinefsm 2 0.000 0.0000 0.117 0.0242 0.774
+nlefsm 2 0.000 0.0000 1.018 0.2103 0.920
+DHSCF_Init 1 0.000 0.0000 0.928 0.1917 0.977
+DHSCF1 1 0.000 0.0000 0.110 0.0227 0.991
+INITMESH 3 0.000 0.0000 0.049 0.0101 0.500
+DHSCF2 1 0.000 0.0000 0.818 0.1690 0.973
+REMESH 1 0.000 0.0000 0.213 0.0440 0.897
+SPLOAD 2 0.000 0.0000 0.049 0.0101 0.500
+PHION 1 0.000 0.0000 0.487 0.1006 0.979
+COMM_BSC 8 0.000 0.0000 0.007 0.0014 0.549
+POISON 4 0.000 0.0000 0.012 0.0025 0.917
+fft 8 0.000 0.0000 0.012 0.0025 0.875
+IterSCF 1 0.000 0.0000 0.827 0.1709 1.000
+setup_H 1 0.000 0.0000 0.389 0.0804 0.999
+DHSCF 3 0.000 0.0000 1.609 0.3324 0.963
+DHSCF3 3 0.000 0.0000 1.109 0.2291 0.970
+rhoofd 3 0.000 0.0000 0.705 0.1457 0.905
+cellXC 3 0.000 0.0000 0.017 0.0035 0.912
+vmat 2 0.000 0.0000 0.328 0.0678 0.997
+compute_dm 1 0.000 0.0000 0.438 0.0905 0.995
+diagon 1 0.000 0.0000 0.293 0.0605 0.992
+c-eigval 132 0.000 0.0000 0.131 0.0271 0.996
+cdiag 264 0.000 0.0000 0.265 0.0548 0.985
+cdiag1 264 0.000 0.0000 0.005 0.0010 0.526
+cdiag2 264 0.000 0.0000 0.010 0.0021 0.708
+cdiag3 264 0.000 0.0000 0.188 0.0388 0.787
+cdiag4 264 0.000 0.0000 0.009 0.0019 0.765
+c-eigvec 132 0.000 0.0000 0.147 0.0304 0.959
+c-buildD 132 0.000 0.0000 0.014 0.0029 0.536
+WriteDM 1 0.000 0.0000 0.008 0.0017 0.687
+PostSCF 1 0.000 0.0000 1.278 0.2640 1.000
+DHSCF4 1 0.000 0.0000 0.500 0.1033 0.947
+dfscf 1 0.000 0.0000 0.446 0.0921 0.942
+overfsm 1 0.000 0.0000 0.006 0.0012 0.833
+No communications time available. Compile with -DMPI_TIMING
+
+Definitions:
+Program: Name of a time-profiled routine (or code section)
+Calls: Number of profiled calls to a program
+Prg.com: CPU time in communications in one program in one node
+Tot.com: CPU time in communications in all progs. in one node
+Prg.tot: total CPU time in one program in one node
+Tot.tot: total CPU time in all programs in one node
+Nod.avg: average calculation time in one program across nodes
+Nod.max: maximum calculation time in one program across nodes
+Calculation time: CPU time excluding communications
+
diff --git a/parser/parser-siesta/Al_uc/Al.xml b/parser/parser-siesta/Al_uc/Al.xml
new file mode 100644
index 0000000..96611f8
--- /dev/null
+++ b/parser/parser-siesta/Al_uc/Al.xml
@@ -0,0 +1,1047 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<cml convention="CMLComp" fileId="Al.xml" xmlns="http://www.xml-cml.org/schema" xmlns:siesta="http://www.uam.es/siesta/namespace" xmlns:siestaUnits="http://www.uam.es/siesta/namespace/units" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:fpx="http://www.uszla.me.uk/fpx" xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:units="http://www.uszla.me.uk/FoX/units" xmlns:cmlUnits="http://www.xml-cml.org/units/units" xmlns:siUnits="http://www.xml-cml.org/units/siUnits" xmlns:atomicUnits="http://www.xml-cml.org/units/atomic">
+ <metadata name="UUID" content="823e3c80-442e-11e6-65a0-c572f7ef31fa"/>
+ <metadataList>
+ <metadata name="siesta:Program" content="Siesta"/>
+ <metadata name="siesta:Version" content="siesta-4.0--500"/>
+ <metadata name="siesta:Arch" content="mpiifort"/>
+ <metadata name="siesta:Flags" content="mpiifort -O2"/>
+ <metadata name="siesta:StartTime" content="2016-07-07T08-34-59"/>
+ <metadata name="siesta:Mode" content="Parallel"/>
+ <metadata name="siesta:Nodes" content=" 2"/>
+ <metadata name="siesta:NetCDF" content="false"/>
+ </metadataList>
+ <module title="Initial System">
+ <molecule>
+ <atomArray>
+ <atom elementType="Al" x3="0.000000000000e0" y3="0.000000000000e0" z3="0.000000000000e0" ref="siesta:e001"/>
+ </atomArray>
+ </molecule>
+ <lattice dictRef="siesta:ucell">
+ <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">3.853342076470e0 0.000000000000e0 3.853342076470e0</latticeVector>
+ <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">3.853342076470e0 3.853342076470e0 0.000000000000e0</latticeVector>
+ <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">0.000000000000e0 3.853342076470e0 3.853342076470e0</latticeVector>
+ </lattice>
+ <property dictRef="siesta:shape">
+ <scalar dataType="xsd:string">bulk</scalar>
+ </property>
+ </module>
+ <parameterList title="Input Parameters">
+ <parameter dictRef="siesta:sname" name="SystemName">
+ <scalar dataType="xsd:string">Al</scalar>
+ </parameter>
+ <parameter dictRef="siesta:slabel" name="SystemLabel">
+ <scalar dataType="xsd:string">Al</scalar>
+ </parameter>
+ <parameter dictRef="siesta:verbosity" name="LongOutput">
+ <scalar dataType="xsd:boolean">false</scalar>
+ </parameter>
+ <parameter title="NumberOfSpecies" dictRef="siesta:ns">
+ <scalar dataType="xsd:integer" units="cmlUnits:countable">1</scalar>
+ </parameter>
+ <parameter name="WriteDenChar">
+ <scalar dataType="xsd:boolean">false</scalar>
+ </parameter>
+ <parameter name="WriteMullikenPop">
+ <scalar dataType="xsd:integer" units="cmlUnits:dimensionless">0</scalar>
+ </parameter>
+ <parameter dictRef="siesta:g2max" name="MeshCutOff">
+ <scalar dataType="fpx:real" units="siestaUnits:Ry">3.000000000000e2</scalar>
+ </parameter>
+ <parameter dictRef="siesta:NetCharge" name="NetCharge">
+ <scalar dataType="fpx:real" units="siestaUnits:e__">0.000000000000e0</scalar>
+ </parameter>
+ <parameter dictRef="siesta:maxscf" name="MaxSCFIterations">
+ <scalar dataType="xsd:integer" units="cmlUnits:countable">500</scalar>
+ </parameter>
+ <parameter dictRef="siesta:minscf" name="MinSCFIterations">
+ <scalar dataType="xsd:integer" units="cmlUnits:countable">0</scalar>
+ </parameter>
+ <parameter dictRef="siesta:maxsav" name="DM.NumberPulay">
+ <scalar dataType="xsd:integer" units="cmlUnits:countable">5</scalar>
+ </parameter>
+ <parameter dictRef="siesta:broyden_maxit" name="DM.NumberBroyden">
+ <scalar dataType="xsd:integer" units="cmlUnits:countable">0</scalar>
+ </parameter>
+ <parameter dictRef="siesta:mix" name="DM.MixSCF1">
+ <scalar dataType="xsd:boolean">false</scalar>
+ </parameter>
+ <parameter dictRef="siesta:pulfile" name="DM.PulayOnFile">
+ <scalar dataType="xsd:boolean">false</scalar>
+ </parameter>
+ <parameter dictRef="siesta:avoid_first_after_kick" name="DM.Pulay.Avoid.First.After.Kick">
+ <scalar dataType="xsd:boolean">false</scalar>
+ </parameter>
+ <parameter dictRef="siesta:wmix" name="DM.MixingWeight">
+ <scalar dataType="fpx:real" units="cmlUnits:dimensionless">5.000000000000e-2</scalar>
+ </parameter>
+ <parameter dictRef="siesta:occtol" name="DM.OccupancyTolerance">
+ <scalar dataType="fpx:real" units="cmlUnits:dimensionless">1.000000000000e-12</scalar>
+ </parameter>
+ <parameter dictRef="siesta:nkick" name="DM.NumberKick">
+ <scalar dataType="xsd:integer" units="cmlUnits:countable">0</scalar>
+ </parameter>
+ <parameter dictRef="siesta:wmixkick" name="DM.KickMixingWeight">
+ <scalar dataType="fpx:real" units="cmlUnits:dimensionless">5.000000000000e-1</scalar>
+ </parameter>
+ <parameter dictRef="siesta:dDtol" name="DM.Tolerance">
+ <scalar dataType="fpx:real" units="siestaUnits:eAng_3">1.000000000000e-5</scalar>
+ </parameter>
+ <parameter dictRef="siesta:ReqEnergyConv" name="DM.RequireEnergyConvergence">
+ <scalar dataType="xsd:boolean">false</scalar>
+ </parameter>
+ <parameter dictRef="siesta:dEtol" name="DM.EnergyTolerance">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">1.000000000000e-5</scalar>
+ </parameter>
+ <parameter dictRef="siesta:ReqHarrisConv" name="DM.RequireHarrisConvergence">
+ <scalar dataType="xsd:boolean">false</scalar>
+ </parameter>
+ <parameter dictRef="siesta:Harris_tolerance" name="DM.HarrisTolerance">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">7.349806700084e-7</scalar>
+ </parameter>
+ <parameter dictRef="siesta:usesavedm" name="DM.UseSaveDM">
+ <scalar dataType="xsd:boolean">true</scalar>
+ </parameter>
+ <parameter dictRef="siesta:negl" name="NeglNonOverlapInt">
+ <scalar dataType="xsd:boolean">false</scalar>
+ </parameter>
+ <parameter dictRef="siesta:SCFmethod" name="SolutionMethod">
+ <scalar dataType="xsd:string">diagon</scalar>
+ </parameter>
+ <parameter dictRef="siesta:DaC" name="Diag.DivideAndConquer">
+ <scalar dataType="xsd:boolean">true</scalar>
+ </parameter>
+ <parameter dictRef="siesta:MemoryFactor" name="Diag.Memory">
+ <scalar dataType="fpx:real" units="cmlUnits:dimensionless">1.000000000000e0</scalar>
+ </parameter>
+ <parameter dictRef="siesta:etemp" name="ElectronicTemperature">
+ <scalar dataType="fpx:real" units="siestaUnits:Ry">1.900069268915e-3</scalar>
+ </parameter>
+ <parameter dictRef="siesta:fixspin" name="FixSpin">
+ <scalar dataType="xsd:boolean">false</scalar>
+ </parameter>
+ <parameter dictRef="siesta:ts" name="TotalSpin">
+ <scalar dataType="fpx:real" units="siestaUnits:eSpin">0.000000000000e0</scalar>
+ </parameter>
+ <parameter name="MD.TypeOfRun">
+ <scalar dataType="xsd:string">Single-Point</scalar>
+ </parameter>
+ <parameter name="MD.BulkModulus">
+ <scalar dataType="fpx:real" units="siestaUnits:Ry_Bohr__3">6.797730000000e-3</scalar>
+ </parameter>
+ </parameterList>
+ <propertyList dictRef="siesta:kpoints" title="k-points">
+ <property dictRef="siesta:nkpnt">
+ <scalar dataType="xsd:integer" units="cmlUnits:countable">132</scalar>
+ </property>
+ <kpoint coords="-5.435269075078e-1 0.000000000000e0 0.000000000000e0" weight="9.259259259259e-3"/>
+ <kpoint coords="-4.076451806308e-1 -1.358817268769e-1 1.358817268769e-1" weight="9.259259259259e-3"/>
+ <kpoint coords="-2.717634537539e-1 -2.717634537539e-1 2.717634537539e-1" weight="9.259259259259e-3"/>
+ <kpoint coords="-1.358817268769e-1 -4.076451806308e-1 4.076451806308e-1" weight="9.259259259259e-3"/>
+ <kpoint coords="0.000000000000e0 -5.435269075078e-1 5.435269075078e-1" weight="9.259259259259e-3"/>
+ <kpoint coords="1.358817268769e-1 -6.794086343847e-1 6.794086343847e-1" weight="4.629629629630e-3"/>
+ <kpoint coords="-4.076451806308e-1 1.358817268769e-1 -1.358817268769e-1" weight="9.259259259259e-3"/>
+ <kpoint coords="-2.717634537539e-1 0.000000000000e0 0.000000000000e0" weight="9.259259259259e-3"/>
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+ <kpoint coords="0.000000000000e0 0.000000000000e0 8.152903612617e-1" weight="4.629629629630e-3"/>
+ <kpoint coords="-5.435269075078e-1 8.152903612617e-1 0.000000000000e0" weight="4.629629629630e-3"/>
+ <kpoint coords="-4.076451806308e-1 6.794086343847e-1 1.358817268769e-1" weight="4.629629629630e-3"/>
+ <kpoint coords="-2.717634537539e-1 5.435269075078e-1 2.717634537539e-1" weight="4.629629629630e-3"/>
+ <kpoint coords="-1.358817268769e-1 4.076451806308e-1 4.076451806308e-1" weight="4.629629629630e-3"/>
+ <kpoint coords="0.000000000000e0 2.717634537539e-1 5.435269075078e-1" weight="4.629629629630e-3"/>
+ <kpoint coords="1.358817268769e-1 1.358817268769e-1 6.794086343847e-1" weight="4.629629629630e-3"/>
+ <kpoint coords="-4.076451806308e-1 9.511720881386e-1 -1.358817268769e-1" weight="4.629629629630e-3"/>
+ <kpoint coords="-2.717634537539e-1 8.152903612617e-1 0.000000000000e0" weight="4.629629629630e-3"/>
+ <kpoint coords="-1.358817268769e-1 6.794086343847e-1 1.358817268769e-1" weight="4.629629629630e-3"/>
+ <kpoint coords="0.000000000000e0 5.435269075078e-1 2.717634537539e-1" weight="4.629629629630e-3"/>
+ <kpoint coords="1.358817268769e-1 4.076451806308e-1 4.076451806308e-1" weight="4.629629629630e-3"/>
+ <kpoint coords="2.717634537539e-1 2.717634537539e-1 5.435269075078e-1" weight="4.629629629630e-3"/>
+ <kpoint coords="-2.717634537539e-1 1.087053815016e0 -2.717634537539e-1" weight="4.629629629630e-3"/>
+ <kpoint coords="-1.358817268769e-1 9.511720881386e-1 -1.358817268769e-1" weight="4.629629629630e-3"/>
+ <kpoint coords="0.000000000000e0 8.152903612617e-1 0.000000000000e0" weight="4.629629629630e-3"/>
+ <kpoint coords="1.358817268769e-1 6.794086343847e-1 1.358817268769e-1" weight="4.629629629630e-3"/>
+ <kpoint coords="2.717634537539e-1 5.435269075078e-1 2.717634537539e-1" weight="4.629629629630e-3"/>
+ <kpoint coords="4.076451806308e-1 4.076451806308e-1 4.076451806308e-1" weight="4.629629629630e-3"/>
+ <property dictRef="siesta:kcutof">
+ <scalar dataType="fpx:real" units="siestaUnits:angstrom">8.651168625105e0</scalar>
+ </property>
+ </propertyList>
+ <property dictRef="siesta:kscell">
+ <matrix rows="3" columns="3" dataType="xsd:integer" units="siestaUnits:Ang">6 0 0 0 6 0 0 0 6</matrix>
+ </property>
+ <property dictRef="siesta:kdispl">
+ <array size="3" dataType="fpx:real" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 0.000000000000e0</array>
+ </property>
+ <module serial="1" dictRef="Single-Point" role="step">
+ <molecule>
+ <atomArray>
+ <atom elementType="Al" x3="0.000000000000e0" y3="0.000000000000e0" z3="0.000000000000e0" ref="siesta:e001"/>
+ </atomArray>
+ </molecule>
+ <lattice dictRef="siesta:ucell">
+ <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">2.039100000000e0 0.000000000000e0 2.039100000000e0</latticeVector>
+ <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">2.039100000000e0 2.039100000000e0 0.000000000000e0</latticeVector>
+ <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">0.000000000000e0 2.039100000000e0 2.039100000000e0</latticeVector>
+ </lattice>
+ <crystal title="Lattice Parameters">
+ <cellParameter latticeType="real" parameterType="length" units="units:angstrom">2.883723 2.883723 2.883723</cellParameter>
+ <cellParameter latticeType="real" parameterType="angle" units="units:degree">60.000000 60.000000 60.000000</cellParameter>
+ </crystal>
+ <propertyList>
+ <property dictRef="siesta:ntm" title="Mesh">
+ <array size="3" dataType="xsd:integer" units="cmlUnits:countable">30 30 30</array>
+ </property>
+ <property dictRef="siesta:g2max" title="Requested Cut-Off">
+ <scalar dataType="fpx:real" units="siestaUnits:Ry">3.000000000000e2</scalar>
+ </property>
+ <property dictRef="siesta:g2mesh" title="Actual Cut-Off">
+ <scalar dataType="fpx:real" units="siestaUnits:Ry">4.486714018772e2</scalar>
+ </property>
+ </propertyList>
+ <module serial="1" dictRef="SCF" role="step">
+ <propertyList title="Energy Decomposition">
+ <property dictRef="siesta:Ebs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-25.995484</scalar>
+ </property>
+ <property dictRef="siesta:Eions">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">88.825642</scalar>
+ </property>
+ <property dictRef="siesta:Ena">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">22.190169</scalar>
+ </property>
+ <property dictRef="siesta:Ekin">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">22.301754</scalar>
+ </property>
+ <property dictRef="siesta:Enl">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">6.318600</scalar>
+ </property>
+ <property dictRef="siesta:DEna">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">2.495547</scalar>
+ </property>
+ <property dictRef="siesta:DUscf">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">0.088587 </scalar>
+ </property>
+ <property dictRef="siesta:DUext">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar>
+ </property>
+ <property dictRef="siesta:Exc">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-21.636127</scalar>
+ </property>
+ <property dictRef="siesta:Ecorrec">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar>
+ </property>
+ <property dictRef="siesta:Emad">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar>
+ </property>
+ <property dictRef="siesta:Emeta">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar>
+ </property>
+ <property dictRef="siesta:Emm">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar>
+ </property>
+ <property dictRef="siesta:Ekinion">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar>
+ </property>
+ <property dictRef="siesta:EharrsK">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-57.067112</scalar>
+ </property>
+ <property dictRef="siesta:EtotK">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-57.067111</scalar>
+ </property>
+ <property dictRef="siesta:FreeEK">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-57.069065</scalar>
+ </property>
+ </propertyList>
+ <propertyList title="SCF Cycle">
+ <property dictRef="siesta:Eharrs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-57.0671116</scalar>
+ </property>
+ <property dictRef="siesta:FreeE">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-57.0690652</scalar>
+ </property>
+ <property dictRef="siesta:Ef">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9411632</scalar>
+ </property>
+ </propertyList>
+ </module>
+ <module title="SCF Finalization">
+ <propertyList title="Final KS Energy">
+ <property dictRef="siesta:E_KS">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-57.067112</scalar>
+ </property>
+ <property dictRef="siesta:E_KS_egg">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-57.067112</scalar>
+ </property>
+ </propertyList>
+ <propertyList title="Forces">
+ <property dictRef="siesta:forces">
+ <matrix rows="3" columns="1" dataType="fpx:real" units="siestaUnits:evpa">-2.511265487526e-12 -5.503517885706e-12 -4.687124672370e-12</matrix>
+ </property>
+ <property dictRef="siesta:ftot">
+ <array size="3" dataType="fpx:real" units="siestaUnits:evpa">-2.511265487526e-12 -5.503517885706e-12 -4.687124672370e-12</array>
+ </property>
+ <property dictRef="siesta:fmax">
+ <scalar dataType="fpx:real" units="siestaUnits:evpa">5.503517885706e-12</scalar>
+ </property>
+ <property dictRef="siesta:fres">
+ <scalar dataType="fpx:real" units="siestaUnits:evpa">4.418306657588e-12</scalar>
+ </property>
+ <property dictRef="siesta:cfmax">
+ <scalar dataType="fpx:real" units="siestaUnits:evpa">5.503517885706e-12</scalar>
+ </property>
+ </propertyList>
+ </module>
+ </module>
+ <module title="Finalization">
+ <molecule>
+ <atomArray>
+ <atom elementType="Al" x3="0.000000000000e0" y3="0.000000000000e0" z3="0.000000000000e0" ref="siesta:e001"/>
+ </atomArray>
+ </molecule>
+ <lattice dictRef="siesta:ucell">
+ <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">2.039100000000e0 0.000000000000e0 2.039100000000e0</latticeVector>
+ <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">2.039100000000e0 2.039100000000e0 0.000000000000e0</latticeVector>
+ <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">0.000000000000e0 2.039100000000e0 2.039100000000e0</latticeVector>
+ </lattice>
+ <propertyList title="Eigenvalues">
+ <property dictRef="siesta:E_Fermi" title="Fermi Energy">
+ <scalar dataType="fpx:real" units="siestaUnits:ev">-3.94116</scalar>
+ </property>
+ <property dictRef="siesta:nkpoints" title="Number of k-points">
+ <scalar dataType="xsd:integer" units="cmlUnits:countable">132</scalar>
+ </property>
+ <propertyList dictRef="siesta:kpt_band">
+ <kpoint coords="-5.435269075078e-1 0.000000000000e0 0.000000000000e0" weight="9.259259259259e-3"/>
+ <property dictRef="siesta:eigenenergies">
+ <array size="13" dataType="fpx:real" units="siestaUnits:ev">-1.135683834723e1 6.206643356274e-2 1.971432413385e0 1.971432414893e0 2.096577415357e0 5.386363148850e0 2.155637464843e1 2.187728844062e1 2.187728865193e1 4.918159347219e1 7.064163399153e1 7.064165185225e1 7.932487179551e1</array>
+ </property>
+ <kpoint coords="-4.076451806308e-1 -1.358817268769e-1 1.358817268769e-1" weight="9.259259259259e-3"/>
+ <property dictRef="siesta:eigenenergies">
+ <array size="13" dataType="fpx:real" units="siestaUnits:ev">-1.257143671035e1 -1.276386985942e0 3.477461231198e0 4.293165599253e0 5.453211741479e0 1.004715593821e1 1.403334955367e1 1.576152779617e1 2.113705073483e1 3.604161770054e1 5.737564404646e1 6.730188880880e1 6.820806757254e1</array>
+ </property>
+ <kpoint coords="-2.717634537539e-1 -2.717634537539e-1 2.717634537539e-1" weight="9.259259259259e-3"/>
+ <property dictRef="siesta:eigenenergies">
+ <array size="13" dataType="fpx:real" units="siestaUnits:ev">-1.233233294929e1 -3.718138560236e0 6.218296417364e0 6.218296421794e0 8.921702445732e0 8.921702461656e0 1.093219650835e1 1.798338983942e1 1.798338984839e1 2.659700525388e1 5.625978998861e1 6.826508523065e1 6.826508661972e1</array>
+ </property>
+ <kpoint coords="-1.358817268769e-1 -4.076451806308e-1 4.076451806308e-1" weight="9.259259259259e-3"/>
+ <property dictRef="siesta:eigenenergies">
+ <array size="13" dataType="fpx:real" units="siestaUnits:ev">-1.064280400742e1 -4.947580757403e0 8.160054278219e-1 5.189545964857e0 7.346991839696e0 1.059517713906e1 1.383080989681e1 1.650997009540e1 1.958467010028e1 3.233601625902e1 5.232552056300e1 6.804117403429e1 9.423161855665e1</array>
+ </property>
+ <kpoint coords="0.000000000000e0 -5.435269075078e-1 5.435269075078e-1" weight="9.259259259259e-3"/>
+ <property dictRef="siesta:eigenenergies">
+ <array size="13" dataType="fpx:real" units="siestaUnits:ev">-7.499955128726e0 -5.319300137601e0 -3.932452036626e0 2.825897501978e0 4.792179271936e0 1.445762515569e1 1.618070046767e1 1.737808745036e1 1.784497827898e1 4.242380045197e1 6.408208075956e1 6.448360414274e1 1.107474775231e2</array>
+ </property>
+ <kpoint coords="1.358817268769e-1 -6.794086343847e-1 6.794086343847e-1" weight="4.629629629630e-3"/>
+ <property dictRef="siesta:eigenenergies">
+ <array size="13" dataType="fpx:real" units="siestaUnits:ev">-8.753338394700e0 -3.166515217300e0 -2.804198254592e0 1.751457777412e0 3.477535895137e0 8.419406235989e0 1.854725298186e1 2.175066700109e1 2.611970269862e1 4.910074617023e1 5.396654280084e1 5.668717904817e1 1.004030099275e2</array>
+ </property>
+ <kpoint coords="-4.076451806308e-1 1.358817268769e-1 -1.358817268769e-1" weight="9.259259259259e-3"/>
+ <property dictRef="siesta:eigenenergies">
+ <array size="13" dataType="fpx:real" units="siestaUnits:ev">-1.257143671035e1 -1.276386985899e0 3.477461231246e0 4.293165599279e0 5.453211741378e0 1.004715593824e1 1.403334955434e1 1.576152779549e1 2.113705073377e1 3.604161770066e1 5.737564404667e1 6.730188880845e1 6.820806757264e1</array>
+ </property>
+ <kpoint coords="-2.717634537539e-1 0.000000000000e0 0.000000000000e0" weight="9.259259259259e-3"/>
+ <property dictRef="siesta:eigenenergies">
+ <array size="13" dataType="fpx:real" units="siestaUnits:ev">-1.427979914815e1 4.604466066976e0 4.604466069637e0 5.165528419676e0 7.371810803958e0 8.736027415413e0 1.465631576805e1 1.465631579685e1 1.721522899441e1 2.799384983508e1 6.332139020666e1 6.914255262236e1 6.914255721730e1</array>
+ </property>
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+ </property>
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+ </property>
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+ </property>
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+ </property>
+ <kpoint coords="1.358817268769e-1 6.794086343847e-1 1.358817268769e-1" weight="4.629629629630e-3"/>
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+ </property>
+ <kpoint coords="2.717634537539e-1 5.435269075078e-1 2.717634537539e-1" weight="4.629629629630e-3"/>
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+ </property>
+ <kpoint coords="4.076451806308e-1 4.076451806308e-1 4.076451806308e-1" weight="4.629629629630e-3"/>
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+ <array size="13" dataType="fpx:real" units="siestaUnits:ev">-8.783274249824e0 -8.639190253003e0 6.611684994757e0 6.611684996000e0 7.334211813324e0 7.334211820239e0 1.079387971781e1 1.578129172580e1 2.380483570684e1 2.380483572212e1 4.375966383989e1 4.375966410574e1 6.459515807786e1</array>
+ </property>
+ </propertyList>
+ </propertyList>
+ <propertyList title="Energy Decomposition">
+ <property dictRef="siesta:Ebs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-25.995484</scalar>
+ </property>
+ <property dictRef="siesta:Eions">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">88.825642</scalar>
+ </property>
+ <property dictRef="siesta:Ena">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">22.190169</scalar>
+ </property>
+ <property dictRef="siesta:Ekin">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">22.301753</scalar>
+ </property>
+ <property dictRef="siesta:Enl">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">6.318602</scalar>
+ </property>
+ <property dictRef="siesta:DEna">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">2.495547</scalar>
+ </property>
+ <property dictRef="siesta:DUscf">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">0.088587 </scalar>
+ </property>
+ <property dictRef="siesta:DUext">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar>
+ </property>
+ <property dictRef="siesta:Exc">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-21.636127</scalar>
+ </property>
+ <property dictRef="siesta:Ecorrec">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar>
+ </property>
+ <property dictRef="siesta:Emad">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar>
+ </property>
+ <property dictRef="siesta:Emeta">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar>
+ </property>
+ <property dictRef="siesta:Emm">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar>
+ </property>
+ <property dictRef="siesta:Ekinion">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar>
+ </property>
+ <property dictRef="siesta:EharrsK">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-57.067112</scalar>
+ </property>
+ <property dictRef="siesta:EtotK">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-57.067112</scalar>
+ </property>
+ <property dictRef="siesta:FreeEK">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-57.069066</scalar>
+ </property>
+ </propertyList>
+ <propertyList title="Final Energy">
+ <property dictRef="siesta:Ebs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-25.9954837</scalar>
+ </property>
+ <property dictRef="siesta:Ekin">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">22.3017532</scalar>
+ </property>
+ <property dictRef="siesta:Uscf">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">0.0860179 </scalar>
+ </property>
+ <property dictRef="siesta:DUext">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">0.0000000</scalar>
+ </property>
+ <property dictRef="siesta:Exc">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-21.6361273</scalar>
+ </property>
+ <property dictRef="siesta:I-e">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-20.2819787</scalar>
+ </property>
+ <property dictRef="siesta:I-I">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-37.5367767</scalar>
+ </property>
+ <property dictRef="siesta:Ekinion">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">0.0000000</scalar>
+ </property>
+ <property dictRef="siesta:Etot">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-57.0671116</scalar>
+ </property>
+ </propertyList>
+ <property dictRef="siesta:stress">
+ <matrix rows="3" columns="3" dataType="fpx:real" units="siestaUnits:eV_Ang__3">3.286677035441e-2 -3.152862401617e-10 -2.574233264036e-10 -3.152940297736e-10 3.286677018695e-2 -2.722345010780e-10 -2.574256110039e-10 -2.722381893413e-10 3.286676910958e-2</matrix>
+ </property>
+ <propertyList title="Final Pressure">
+ <property dictRef="siesta:cellvol" title="cell volume">
+ <scalar dataType="fpx:real" units="siestaUnits:Ang__3">1.695686527294e1</scalar>
+ </property>
+ <property dictRef="siesta:pressSol" title="Pressure of Solid">
+ <scalar dataType="fpx:real" units="siestaUnits:kbar">-5.265893992705e1</scalar>
+ </property>
+ <property dictRef="siesta:pressMol" title="Pressure of Molecule">
+ <scalar dataType="fpx:real" units="siestaUnits:kbar">-5.265893992705e1</scalar>
+ </property>
+ </propertyList>
+ </module>
+ <metadata name="siesta:EndTime" content="2016-07-07T08-35-04"/>
+ <metadata name="dc:contributor" content="FoX-4.1.0 (http://www.uszla.me.uk/FoX)"/>
+</cml>
diff --git a/parser/parser-siesta/Al_uc/Al.xyz b/parser/parser-siesta/Al_uc/Al.xyz
new file mode 100644
index 0000000..7faa519
--- /dev/null
+++ b/parser/parser-siesta/Al_uc/Al.xyz
@@ -0,0 +1,3 @@
+ 1
+
+Al 0.000000 0.000000 0.000000
diff --git a/parser/parser-siesta/Al_uc/BASIS_ENTHALPY b/parser/parser-siesta/Al_uc/BASIS_ENTHALPY
new file mode 100644
index 0000000..de3acf7
--- /dev/null
+++ b/parser/parser-siesta/Al_uc/BASIS_ENTHALPY
@@ -0,0 +1,4 @@
+ -56.3586520778081
+ The above number is the electronic (free)energy: -57.0690657464336
+ Plus the pressure : 1.359545368028931E-005 ( 0.200000000000000 GPa)
+ times the orbital volume (in Bohr**3): 3840.55086669502
diff --git a/parser/parser-siesta/Al_uc/BASIS_HARRIS_ENTHALPY b/parser/parser-siesta/Al_uc/BASIS_HARRIS_ENTHALPY
new file mode 100644
index 0000000..67fe82e
--- /dev/null
+++ b/parser/parser-siesta/Al_uc/BASIS_HARRIS_ENTHALPY
@@ -0,0 +1,5 @@
+ -56.3586520778081
+ The above number is the electronic (free) harris energy:
+ -57.0690657464336
+ Plus the pressure : 1.359545368028931E-005 ( 0.200000000000000 GPa)
+ times the orbital volume (in Bohr**3): 3840.55086669502
diff --git a/parser/parser-siesta/Al_uc/CLOCK b/parser/parser-siesta/Al_uc/CLOCK
new file mode 100644
index 0000000..29759f7
--- /dev/null
+++ b/parser/parser-siesta/Al_uc/CLOCK
@@ -0,0 +1,4 @@
+Start of run 0.000
+-------------- end of scf step 3.228
+--- end of geometry step 4.518
+End of run 4.861
diff --git a/parser/parser-siesta/Al_uc/FORCE_STRESS b/parser/parser-siesta/Al_uc/FORCE_STRESS
new file mode 100644
index 0000000..373b0c7
--- /dev/null
+++ b/parser/parser-siesta/Al_uc/FORCE_STRESS
@@ -0,0 +1,6 @@
+ -4.1944660179
+ 0.000357961 -0.000000000 -0.000000000
+ -0.000000000 0.000357961 -0.000000000
+ -0.000000000 -0.000000000 0.000357961
+ 1
+ 1 13 -0.000000000 -0.000000000 -0.000000000 Al
diff --git a/parser/parser-siesta/Al_uc/INPUT_TMP.95562 b/parser/parser-siesta/Al_uc/INPUT_TMP.95562
new file mode 100644
index 0000000..6f16e8c
--- /dev/null
+++ b/parser/parser-siesta/Al_uc/INPUT_TMP.95562
@@ -0,0 +1,69 @@
+SystemName Al # optional change
+SystemLabel Al
+#********************************************************
+# Specification of atomic species and positions
+#********************************************************
+# Chemical species
+NumberOfSpecies 1
+%block ChemicalSpeciesLabel
+ 1 13 Al
+%endblock ChemicalSpeciesLabel
+# UNIT CELL
+LatticeConstant 4.0782 Ang #note the Co is compressed
+%block LatticeVectors
+0.5 0.0 0.5
+0.5 0.5 0.0
+0.0 0.5 0.5
+%endblock LatticeVectors
+# ATOMIC POSITIONS
+NumberOfAtoms 1
+AtomicCoordinatesFormat Ang
+AtomicCoordinatesFormatOut Ang
+%block AtomicCoordinatesAndAtomicSpecies
+ 0.0000000 0.0000000 0.000000 1
+%endblock AtomicCoordinatesAndAtomicSpecies
+#********************************************************
+# DFT options
+#********************************************************
+# Basis set variables
+PAO.BasisType split
+PAO.EnergyShift 0.02700000000 eV
+%block PAO.Basis # Define Basis set
+Al 3 # Species label, number of l-shells
+ n=3 0 2 # n, l, Nzeta
+ 5.859 4.513
+ 1.000 1.000
+ n=3 1 2 # n, l, Nzeta
+ 6.809 5.09
+ 1.000 1.000
+ n=3 2 1 # n, l, Nzeta
+ 5.176
+ 1.000
+%endblock PAO.Basis
+%block kgrid_Monkhorst_Pack
+ 6 0 0 0.0
+ 0 6 0 0.0
+ 0 0 6 0.0
+%endblock kgrid_Monkhorst_Pack
+# General variables
+ElectronicTemperature 300 K
+MeshCutoff 300. Ry
+xc.functional LDA # Exchange-correlation functional
+xc.authors CA
+SpinPolarized F
+SpinOrbit F
+# SCF variables
+MaxSCFIterations 500 # Maximum number of SCF iter
+DM.MixingWeight 0.05 # optional change
+DM.Tolerance 1.0E-5
+DM.UseSaveDM T # to use continuation files
+DM.NumberPulay 5
+SolutionMethod diagon
+# Output variables
+WriteMullikenPop 0
+WriteBands F
+SaveRho T
+SaveElectrostaticPotential T
+SaveTotalPotential F
+WriteCoorXmol T
+WriteMDXmol T
diff --git a/parser/parser-siesta/Al_uc/NON_TRIMMED_KP_LIST b/parser/parser-siesta/Al_uc/NON_TRIMMED_KP_LIST
new file mode 100644
index 0000000..9594a60
--- /dev/null
+++ b/parser/parser-siesta/Al_uc/NON_TRIMMED_KP_LIST
@@ -0,0 +1,145 @@
+ 144
+ 1 -0.543527 0.000000 0.000000 0.004630
+ 2 -0.407645 -0.135882 0.135882 0.004630
+ 3 -0.271763 -0.271763 0.271763 0.004630
+ 4 -0.135882 -0.407645 0.407645 0.004630
+ 5 0.000000 -0.543527 0.543527 0.004630
+ 6 0.135882 -0.679409 0.679409 0.004630
+ 7 -0.407645 0.135882 -0.135882 0.004630
+ 8 -0.271763 0.000000 0.000000 0.004630
+ 9 -0.135882 -0.135882 0.135882 0.004630
+ 10 0.000000 -0.271763 0.271763 0.004630
+ 11 0.135882 -0.407645 0.407645 0.004630
+ 12 0.271763 -0.543527 0.543527 0.004630
+ 13 -0.271763 0.271763 -0.271763 0.004630
+ 14 -0.135882 0.135882 -0.135882 0.004630
+ 15 0.000000 0.000000 0.000000 0.004630
+ 16 0.135882 -0.135882 0.135882 0.004630
+ 17 0.271763 -0.271763 0.271763 0.004630
+ 18 0.407645 -0.407645 0.407645 0.004630
+ 19 -0.135882 0.407645 -0.407645 0.004630
+ 20 0.000000 0.271763 -0.271763 0.004630
+ 21 0.135882 0.135882 -0.135882 0.004630
+ 22 0.271763 0.000000 0.000000 0.004630
+ 23 0.407645 -0.135882 0.135882 0.004630
+ 24 0.543527 -0.271763 0.271763 0.004630
+ 25 0.000000 0.543527 -0.543527 0.004630
+ 26 0.135882 0.407645 -0.407645 0.004630
+ 27 0.271763 0.271763 -0.271763 0.004630
+ 28 0.407645 0.135882 -0.135882 0.004630
+ 29 0.543527 0.000000 0.000000 0.004630
+ 30 0.679409 -0.135882 0.135882 0.004630
+ 31 0.135882 0.679409 -0.679409 0.004630
+ 32 0.271763 0.543527 -0.543527 0.004630
+ 33 0.407645 0.407645 -0.407645 0.004630
+ 34 0.543527 0.271763 -0.271763 0.004630
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diff --git a/parser/parser-siesta/Al_uc/OCCS b/parser/parser-siesta/Al_uc/OCCS
new file mode 100644
index 0000000..5a8bf54
--- /dev/null
+++ b/parser/parser-siesta/Al_uc/OCCS
@@ -0,0 +1,132 @@
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diff --git a/parser/parser-siesta/Al_uc/TIMES b/parser/parser-siesta/Al_uc/TIMES
new file mode 100644
index 0000000..28e77f5
--- /dev/null
+++ b/parser/parser-siesta/Al_uc/TIMES
@@ -0,0 +1,68 @@
+
+timer: Number of nodes = 2
+timer: Busiest calculating node was node = 1
+timer: Times refer to node = 1
+timer: Total elapsed wall-clock time (sec) = 4.840
+timer: CPU times (sec):
+Calc: Sum, Avge, myNode, Avg/Max = 9.627 4.813 4.839 0.995
+No communications time available. Compile with -DMPI_TIMING
+Tot: Sum, Avge, myNode, Avg/Max = 9.627 4.813 4.839 0.995
+Program times printed if > 0.000E+00 of total
+
+Program Calls Prg.com Prg.com Prg.tot Prg.tot Nod.avg
+ /Tot.com /Tot.tot/Nod.max
+siesta 1 0.000 0.0000 4.839 1.0000 0.995
+Setup 1 0.000 0.0000 0.421 0.0870 0.982
+IterGeom 1 0.000 0.0000 4.079 0.8430 0.994
+state_init 1 0.000 0.0000 0.190 0.0393 0.882
+hsparse 1 0.000 0.0000 0.006 0.0012 0.875
+overlap 1 0.000 0.0000 0.123 0.0254 0.780
+Setup_H0 1 0.000 0.0000 1.777 0.3671 1.000
+naefs 2 0.000 0.0000 0.002 0.0004 0.500
+kinefsm 2 0.000 0.0000 0.117 0.0242 0.774
+nlefsm 2 0.000 0.0000 1.018 0.2103 0.920
+DHSCF_Init 1 0.000 0.0000 0.928 0.1917 0.977
+DHSCF1 1 0.000 0.0000 0.110 0.0227 0.991
+INITMESH 3 0.000 0.0000 0.049 0.0101 0.500
+DHSCF2 1 0.000 0.0000 0.818 0.1690 0.973
+REMESH 1 0.000 0.0000 0.213 0.0440 0.897
+SPLOAD 2 0.000 0.0000 0.049 0.0101 0.500
+PHION 1 0.000 0.0000 0.487 0.1006 0.979
+COMM_BSC 8 0.000 0.0000 0.007 0.0014 0.549
+POISON 4 0.000 0.0000 0.012 0.0025 0.917
+fft 8 0.000 0.0000 0.012 0.0025 0.875
+IterSCF 1 0.000 0.0000 0.827 0.1709 1.000
+setup_H 1 0.000 0.0000 0.389 0.0804 0.999
+DHSCF 3 0.000 0.0000 1.609 0.3324 0.963
+DHSCF3 3 0.000 0.0000 1.109 0.2291 0.970
+rhoofd 3 0.000 0.0000 0.705 0.1457 0.905
+cellXC 3 0.000 0.0000 0.017 0.0035 0.912
+vmat 2 0.000 0.0000 0.328 0.0678 0.997
+compute_dm 1 0.000 0.0000 0.438 0.0905 0.995
+diagon 1 0.000 0.0000 0.293 0.0605 0.992
+c-eigval 132 0.000 0.0000 0.131 0.0271 0.996
+cdiag 264 0.000 0.0000 0.265 0.0548 0.985
+cdiag1 264 0.000 0.0000 0.005 0.0010 0.526
+cdiag2 264 0.000 0.0000 0.010 0.0021 0.708
+cdiag3 264 0.000 0.0000 0.188 0.0388 0.787
+cdiag4 264 0.000 0.0000 0.009 0.0019 0.765
+c-eigvec 132 0.000 0.0000 0.147 0.0304 0.959
+c-buildD 132 0.000 0.0000 0.014 0.0029 0.536
+WriteDM 1 0.000 0.0000 0.008 0.0017 0.687
+PostSCF 1 0.000 0.0000 1.278 0.2640 1.000
+DHSCF4 1 0.000 0.0000 0.500 0.1033 0.947
+dfscf 1 0.000 0.0000 0.446 0.0921 0.942
+overfsm 1 0.000 0.0000 0.006 0.0012 0.833
+No communications time available. Compile with -DMPI_TIMING
+
+Definitions:
+Program: Name of a time-profiled routine (or code section)
+Calls: Number of profiled calls to a program
+Prg.com: CPU time in communications in one program in one node
+Tot.com: CPU time in communications in all progs. in one node
+Prg.tot: total CPU time in one program in one node
+Tot.tot: total CPU time in all programs in one node
+Nod.avg: average calculation time in one program across nodes
+Nod.max: maximum calculation time in one program across nodes
+Calculation time: CPU time excluding communications
+
diff --git a/parser/parser-siesta/Al_uc/err.out.log b/parser/parser-siesta/Al_uc/err.out.log
new file mode 100644
index 0000000..e69de29
diff --git a/parser/parser-siesta/Al_uc/fdf-95625.log b/parser/parser-siesta/Al_uc/fdf-95625.log
new file mode 100644
index 0000000..2a9ba6c
--- /dev/null
+++ b/parser/parser-siesta/Al_uc/fdf-95625.log
@@ -0,0 +1,294 @@
+SystemName Al
+SystemLabel Al
+XML.Write T # default value
+XML.AbortOnErrors F # default value
+XML.AbortOnWarnings F # default value
+timer_report_threshold 0.000000000 # default value
+UseTreeTimer F # default value
+alloc_report_level 0 # default value
+alloc_report_threshold 0.000000000 # default value
+xc.functional LDA
+xc.authors CA
+MM.Cutoff 30.00000000 Bohr # default value
+MM.UnitsEnergy eV # default value
+MM.UnitsDistance Ang # default value
+WriteIonPlotFiles F # default value
+Atom.Debug.KB.Generation F # default value
+KB.New.Reference.Orbitals F # default value
+user-basis F # default value
+user-basis-netcdf F # default value
+ReparametrizePseudos F # default value
+Restricted.Radial.Grid T # default value
+Rmax.Radial.Grid 0.000000000 # default value
+PAO.BasisSize standard # default value
+PAO.BasisType split
+PAO.SoftDefault F # default value
+PAO.SoftInnerRadius 0.9000000000 # default value
+PAO.SoftPotential 40.00000000 # default value
+PAO.SplitNorm 0.1500000000 # default value
+PAO.SplitNormH -1.000000000 # default value
+Number_of_species 1
+%block Chemical_species_label
+ 1 13 Al
+%endblock Chemical_species_label
+%block PAO.Basis
+ Al 3 # Species label, number of l-shells
+ n=3 0 2 # n, l, Nzeta
+ 5.859 4.513
+ 1.000 1.000
+ n=3 1 2 # n, l, Nzeta
+ 6.809 5.09
+ 1.000 1.000
+ n=3 2 1 # n, l, Nzeta
+ 5.176
+ 1.000
+%endblock PAO.Basis
+FilterCutoff 0.000000000 Ry # default value
+FilterTol 0.000000000 Ry # default value
+KB.Rmax 6.000000000 Bohr # default value
+PAO.EnergyShift 0.1984445688E-02 Ry
+# above item originally: PAO.EnergyShift 0.2700000000E-01 eV
+PAO.SplitTailNorm F # default value
+PAO.FixSplitTable F # default value
+PAO.NewSplitCode F # default value
+PAO.Filter F # default value
+PAO.Filter F # default value
+PAO.Filter F # default value
+PAO.Filter F # default value
+PAO.Filter F # default value
+PAO.OldStylePolorbs T # default value
+PAO.SplitTailNorm F # default value
+PAO.FixSplitTable F # default value
+PAO.NewSplitCode F # default value
+Vna.Filter F # default value
+PAO.BasisType split
+Atom-Setup-Only F # default value
+UseStructFile F # default value
+MD.UseStructFile F # default value
+LatticeConstant 7.706684153 Bohr
+# above item originally: LatticeConstant 4.078200000 Ang
+%block LatticeVectors
+%block LatticeVectors
+ 0.5 0.0 0.5
+ 0.5 0.5 0.0
+ 0.0 0.5 0.5
+AtomicCoordinatesFormat Ang
+NumberOfAtoms 1
+ZM.UnitsLength Bohr # default value
+ZM.UnitsAngle rad # default value
+ZM.ForceTolLength 0.1555740000E-02 Ry/Bohr # default value
+ZM.ForceTolAngle 0.3565490000E-02 Ry/rad # default value
+ZM.MaxDisplLength 0.2000000000 Bohr # default value
+ZM.MaxDisplAngle 0.3000000000E-02 rad # default value
+ZM.CalcAllForces F # default value
+%block AtomicCoordinatesAndAtomicSpecies
+ 0.0000000 0.0000000 0.000000 1
+UseSaveData F # default value
+MD.UseSaveXV F # default value
+MD.UseSaveZM F # default value
+WriteCoorInitial T # default value
+MD.TypeOfRun none # default value
+MaxBondDistance 6.000000000 Bohr # default value
+Output-Structure-Only F # default value
+WriteCoorXmol T
+SpinPolarized F
+NonCollinearSpin F # default value
+HSetupOnly F # default value
+LongOutput F # default value
+WriteDenchar F # default value
+WriteMullikenPop 0
+WriteHirshfeldPop F # default value
+WriteVoronoiPop F # default value
+PartialChargesAtEveryGeometry F # default value
+PartialChargesAtEveryScfStep F # default value
+MeshCutoff 300.0000000 Ry
+# above item originally: MeshCutoff 300.0000000 Ry
+NetCharge 0.000000000 # default value
+MinSCFIterations 0 # default value
+MaxSCFIterations 500
+SCFMustConverge F # default value
+MixHamiltonian F # default value
+TS.MixH F # default value
+MixCharge F # default value
+Compat-pre-v4-DM-H F # default value
+SCF.MixAfterConvergence F # default value
+SCF.Recompute-H-After-Scf F # default value
+DM.NumberPulay 5
+DM.NumberBroyden 0 # default value
+DM.FIRE.Mixing F # default value
+DM.MixSCF1 F # default value
+DM.PulayOnFile F # default value
+DM.Pulay.Avoid.First.After.Kick F # default value
+DM.MixingWeight 0.5000000000E-01
+DM.OccupancyTolerance 0.1000000000E-11 # default value
+DM.NumberKick 0 # default value
+DM.KickMixingWeight 0.5000000000 # default value
+DM.Tolerance 0.1000000000E-04
+DM.RequireEnergyConvergence F # default value
+DM.EnergyTolerance 0.7349806700E-06 Ry # default value
+DM.RequireHarrisConvergence F # default value
+DM.HarrisTolerance 0.7349806700E-06 Ry # default value
+MonitorForcesInSCF F # default value
+UseSaveData F # default value
+DM.UseSaveDM T
+NeglNonOverlapInt F # default value
+SolutionMethod diagon
+Diag.DivideAndConquer T # default value
+Diag.Memory 1.000000000 # default value
+ElectronicTemperature 0.1900069269E-02 Ry
+# above item originally: ElectronicTemperature 300.0000000 K
+FixSpin F # default value
+ON.MaxNumIter 1000 # default value
+ON.etol 0.1000000000E-07 # default value
+ON.eta 0.000000000 Ry # default value
+ON.eta_alpha 0.000000000 Ry # default value
+ON.eta_beta 0.000000000 Ry # default value
+On.RcLWF 9.500000000 Bohr # default value
+ON.UseSaveLWF F # default value
+ON.functional kim # default value
+ON.ChemicalPotentialUse F # default value
+ON.ChemicalPotential F # default value
+ON.ChemicalPotentialRc 9.500000000 Bohr # default value
+ON.ChemicalPotentialTemperature 0.5000000000E-01 Ry # default value
+ON.ChemicalPotentialOrder 100 # default value
+MD.VariableCell F # default value
+compat-pre-v4-dynamics F # default value
+MD.TypeOfRun cg # default value
+MD.UseSaveCG F # default value
+Optim.Broyden F # default value
+MD.NumCGsteps 0 # default value
+MD.MaxCGDispl 0.2000000000 Bohr # default value
+MD.MaxForceTol 0.1555740000E-02 Ry/Bohr # default value
+MD.MaxStressTol 0.6797730000E-04 Ry/Bohr**3 # default value
+MD.InitialTimeStep 1 # default value
+MD.FinalTimeStep 1 # default value
+MD.LengthTimeStep 1.000000000 fs # default value
+MD.Quench F # default value
+MD.FireQuench F # default value
+MD.InitialTemperature 0.000000000 K # default value
+MD.TargetTemperature 0.000000000 K # default value
+MD.TargetPressure 0.000000000 Ry/Bohr**3 # default value
+MD.NoseMass 100.0000000 Ry*fs**2 # default value
+MD.ParrinelloRahmanMass 100.0000000 Ry*fs**2 # default value
+MD.AnnealOption TemperatureAndPressure # default value
+MD.TauRelax 100.0000000 fs # default value
+MD.BulkModulus 0.6797730000E-02 Ry/Bohr**3 # default value
+MD.FCDispl 0.4000000000E-01 Bohr # default value
+MD.FCfirst 1 # default value
+MD.FClast 1 # default value
+UseSpatialDecomposition F # default value
+UseDomainDecomposition F # default value
+Harris_functional F # default value
+WriteKpoints F # default value
+WriteForces F # default value
+WriteDM T # default value
+WriteDM.NetCDF F # default value
+WriteDM.History.NetCDF F # default value
+WriteDMHS.NetCDF F # default value
+WriteDMHS.History.NetCDF F # default value
+SCF.Read.Charge.NetCDF F # default value
+SCF.Read.Deformation.Charge.NetCDF F # default value
+SaveInitialChargeDensity F # default value
+UseNewDiagk F # default value
+WriteBands F
+WriteKbands F # default value
+WriteEigenvalues F # default value
+WriteCoorStep F # default value
+WriteMDhistory F # default value
+WriteMDXmol T
+UseSaveData F # default value
+SaveHS F # default value
+FixAuxiliaryCell F # default value
+NaiveAuxiliaryCell F # default value
+ReInitialiseDM T # default value
+DM.AllowReuse T # default value
+DM.AllowExtrapolation T # default value
+DM.NormalizationTolerance 0.1000000000E-04 # default value
+DM.NormalizeDuringSCF T # default value
+MullikenInSCF F # default value
+WarningMinimumAtomicDistance 1.000000000 Bohr # default value
+BornCharge F # default value
+ChangeKgridInMD F # default value
+Diag.ParallelOverK F # default value
+MD.RelaxCellOnly F # default value
+MD.RemoveIntraMolecularPressure F # default value
+COOP.Write F # default value
+SaveRho T
+SaveDeltaRho F # default value
+SaveRhoXC F # default value
+SaveElectrostaticPotential T
+SaveNeutralAtomPotential F # default value
+SaveTotalPotential F
+SaveIonicCharge F # default value
+SaveBaderCharge F # default value
+SaveTotalCharge F # default value
+Siesta2Wannier90.WriteMmn F # default value
+Siesta2Wannier90.WriteUnk F # default value
+Siesta2Wannier90.WriteAmn F # default value
+Siesta2Wannier90.WriteEig F # default value
+Siesta2Wannier90.NumberOfBandsUp 0 # default value
+Siesta2Wannier90.NumberOfBandsDown 0 # default value
+Siesta2Wannier90.NumberOfBands 0 # default value
+RcSpatial 0.000000000 Bohr # default value
+ProcessorGridX 1 # default value
+ProcessorGridY 1 # default value
+ProcessorGridZ 1 # default value
+processorY 1 # default value
+blocksize 7 # default value
+NumberOfEigenStates 13 # default value
+TimeReversalSymmetryForKpoints T # default value
+%block kgrid_Monkhorst_Pack
+ 6 0 0 0.0
+ 0 6 0 0.0
+ 0 0 6 0.0
+LongOutput F # default value
+WriteWaveFunctions F # default value
+ForceAuxCell F # default value
+AtomicCoordinatesFormat Ang
+AtomCoorFormatOut Ang # default value
+LatticeConstant 7.706684153 Bohr
+# above item originally: LatticeConstant 4.078200000 Ang
+DM.FormattedFiles F # default value
+DM.FormattedInput F # default value
+DM.FormattedOutput F # default value
+SCF.Pulay.Damping -1.000000000 # default value
+SCF.MixingWeightAfterPulay 0.5000000000 # default value
+SCF.PulayMinimumHistory 2 # default value
+SCF.PulayDmaxRegion 1000.000000 # default value
+SCF.LinearMixingAfterPulay F # default value
+SCF.Pulay.UseSVD F # default value
+SCF.Pulay.DebugSVD T # default value
+SCF.Pulay.RcondSVD 0.1000000000E-07 # default value
+MeshSubDivisions 2 # default value
+LatticeConstant 7.706684153 Bohr
+# above item originally: LatticeConstant 4.078200000 Ang
+%block LatticeVectors
+%block LatticeVectors
+ 0.5 0.0 0.5
+ 0.5 0.5 0.0
+ 0.0 0.5 0.5
+PROCS_PER_NODE 4 # default value
+PROCS_PER_NODE 4 # default value
+DirectPhi F # default value
+SimulateDoping F # default value
+Diag.ParallelOverK F # default value
+LatticeConstant 7.706684153 Bohr
+# above item originally: LatticeConstant 4.078200000 Ang
+%block LatticeVectors
+%block LatticeVectors
+ 0.5 0.0 0.5
+ 0.5 0.5 0.0
+ 0.0 0.5 0.5
+Diag.AllInOne F # default value
+Diag.DivideAndConquer T # default value
+Diag.NoExpert F # default value
+Diag.PreRotate F # default value
+Diag.Use2D T # default value
+SingleExcitation F # default value
+OccupationFunction FD # default value
+OccupationFunction FD # default value
+SCF.Want.Variational.EKS F # default value
+WriteCoorXmol T
+WriteCoorCerius F # default value
+BasisPressure 0.2000000000 GPa # default value
+OpticalCalculation F # default value
diff --git a/parser/parser-siesta/Al_uc/input.fdf b/parser/parser-siesta/Al_uc/input.fdf
new file mode 100644
index 0000000..6ac6c1c
--- /dev/null
+++ b/parser/parser-siesta/Al_uc/input.fdf
@@ -0,0 +1,94 @@
+SystemName Al # optional change
+SystemLabel Al
+
+#********************************************************
+# Specification of atomic species and positions
+#********************************************************
+
+# Chemical species
+NumberOfSpecies 1
+%block ChemicalSpeciesLabel
+ 1 13 Al
+
+%endblock ChemicalSpeciesLabel
+
+# UNIT CELL
+LatticeConstant 4.0782 Ang #note the Co is compressed
+%block LatticeVectors
+0.5 0.0 0.5
+0.5 0.5 0.0
+0.0 0.5 0.5
+%endblock LatticeVectors
+
+# ATOMIC POSITIONS
+NumberOfAtoms 1
+AtomicCoordinatesFormat Ang
+AtomicCoordinatesFormatOut Ang
+%block AtomicCoordinatesAndAtomicSpecies
+
+ 0.0000000 0.0000000 0.000000 1
+
+%endblock AtomicCoordinatesAndAtomicSpecies
+
+
+#********************************************************
+# DFT options
+#********************************************************
+
+# Basis set variables
+PAO.BasisType split
+PAO.EnergyShift 0.02700000000 eV
+
+%block PAO.Basis # Define Basis set
+Al 3 # Species label, number of l-shells
+ n=3 0 2 # n, l, Nzeta
+ 5.859 4.513
+ 1.000 1.000
+ n=3 1 2 # n, l, Nzeta
+ 6.809 5.09
+ 1.000 1.000
+ n=3 2 1 # n, l, Nzeta
+ 5.176
+ 1.000
+%endblock PAO.Basis
+
+
+
+%block kgrid_Monkhorst_Pack
+ 6 0 0 0.0
+ 0 6 0 0.0
+ 0 0 6 0.0
+%endblock kgrid_Monkhorst_Pack
+
+
+
+# General variables
+ElectronicTemperature 300 K
+MeshCutoff 300. Ry
+xc.functional LDA # Exchange-correlation functional
+xc.authors CA
+SpinPolarized F
+SpinOrbit F
+
+
+# SCF variables
+
+
+MaxSCFIterations 500 # Maximum number of SCF iter
+DM.MixingWeight 0.05 # optional change
+DM.Tolerance 1.0E-5
+DM.UseSaveDM T # to use continuation files
+DM.NumberPulay 5
+SolutionMethod diagon
+
+
+# Output variables
+
+WriteMullikenPop 0
+WriteBands F
+SaveRho T
+SaveElectrostaticPotential T
+SaveTotalPotential F
+WriteCoorXmol T
+WriteMDXmol T
+
diff --git a/parser/parser-siesta/Al_uc/out b/parser/parser-siesta/Al_uc/out
new file mode 100644
index 0000000..8510fd5
--- /dev/null
+++ b/parser/parser-siesta/Al_uc/out
@@ -0,0 +1,487 @@
+Siesta Version: siesta-4.0--500
+Architecture : mpiifort
+Compiler flags: mpiifort -O2
+PP flags : -DMPI -DFC_HAVE_FLUSH -DFC_HAVE_ABORT
+PARALLEL version
+
+* Running on 2 nodes in parallel
+>> Start of run: 7-JUL-2016 8:34:59
+
+ ***********************
+ * WELCOME TO SIESTA *
+ ***********************
+
+reinit: Reading from standard input
+************************** Dump of input data file ****************************
+SystemName Al # optional change
+SystemLabel Al
+#********************************************************
+# Specification of atomic species and positions
+#********************************************************
+# Chemical species
+NumberOfSpecies 1
+%block ChemicalSpeciesLabel
+ 1 13 Al
+%endblock ChemicalSpeciesLabel
+# UNIT CELL
+LatticeConstant 4.0782 Ang #note the Co is compressed
+%block LatticeVectors
+0.5 0.0 0.5
+0.5 0.5 0.0
+0.0 0.5 0.5
+%endblock LatticeVectors
+# ATOMIC POSITIONS
+NumberOfAtoms 1
+AtomicCoordinatesFormat Ang
+AtomicCoordinatesFormatOut Ang
+%block AtomicCoordinatesAndAtomicSpecies
+ 0.0000000 0.0000000 0.000000 1
+%endblock AtomicCoordinatesAndAtomicSpecies
+#********************************************************
+# DFT options
+#********************************************************
+# Basis set variables
+PAO.BasisType split
+PAO.EnergyShift 0.02700000000 eV
+%block PAO.Basis # Define Basis set
+Al 3 # Species label, number of l-shells
+ n=3 0 2 # n, l, Nzeta
+ 5.859 4.513
+ 1.000 1.000
+ n=3 1 2 # n, l, Nzeta
+ 6.809 5.09
+ 1.000 1.000
+ n=3 2 1 # n, l, Nzeta
+ 5.176
+ 1.000
+%endblock PAO.Basis
+%block kgrid_Monkhorst_Pack
+ 6 0 0 0.0
+ 0 6 0 0.0
+ 0 0 6 0.0
+%endblock kgrid_Monkhorst_Pack
+# General variables
+ElectronicTemperature 300 K
+MeshCutoff 300. Ry
+xc.functional LDA # Exchange-correlation functional
+xc.authors CA
+SpinPolarized F
+SpinOrbit F
+# SCF variables
+MaxSCFIterations 500 # Maximum number of SCF iter
+DM.MixingWeight 0.05 # optional change
+DM.Tolerance 1.0E-5
+DM.UseSaveDM T # to use continuation files
+DM.NumberPulay 5
+SolutionMethod diagon
+# Output variables
+WriteMullikenPop 0
+WriteBands F
+SaveRho T
+SaveElectrostaticPotential T
+SaveTotalPotential F
+WriteCoorXmol T
+WriteMDXmol T
+************************** End of input data file *****************************
+
+reinit: -----------------------------------------------------------------------
+reinit: System Name: Al
+reinit: -----------------------------------------------------------------------
+reinit: System Label: Al
+reinit: -----------------------------------------------------------------------
+
+initatom: Reading input for the pseudopotentials and atomic orbitals ----------
+ Species number: 1 Label: Al Atomic number: 13
+Ground state valence configuration: 3s02 3p01
+Reading pseudopotential information in formatted form from Al.psf
+
+Pseudopotential generated from a relativistic atomic calculation
+There are spin-orbit pseudopotentials available
+Spin-orbit interaction is not included in this calculation
+
+Valence configuration for pseudopotential generation:
+3s( 2.00) rc: 2.28
+3p( 1.00) rc: 2.17
+3d( 0.00) rc: 2.06
+4f( 0.00) rc: 2.17
+For Al, standard SIESTA heuristics set lmxkb to 3
+ (one more than the basis l, including polarization orbitals).
+Use PS.lmax or PS.KBprojectors blocks to override.
+
+<basis_specs>
+===============================================================================
+Al Z= 13 Mass= 26.980 Charge= 0.17977+309
+Lmxo=2 Lmxkb= 3 BasisType=split Semic=F
+L=0 Nsemic=0 Cnfigmx=3
+ n=1 nzeta=2 polorb=0
+ splnorm: 0.15000
+ vcte: 0.0000
+ rinn: 0.0000
+ qcoe: 0.0000
+ qyuk: 0.0000
+ qwid: 0.10000E-01
+ rcs: 5.8590 4.5130
+ lambdas: 1.0000 1.0000
+L=1 Nsemic=0 Cnfigmx=3
+ n=1 nzeta=2 polorb=0
+ splnorm: 0.15000
+ vcte: 0.0000
+ rinn: 0.0000
+ qcoe: 0.0000
+ qyuk: 0.0000
+ qwid: 0.10000E-01
+ rcs: 6.8090 5.0900
+ lambdas: 1.0000 1.0000
+L=2 Nsemic=0 Cnfigmx=3
+ n=1 nzeta=1 polorb=0
+ splnorm: 0.15000
+ vcte: 0.0000
+ rinn: 0.0000
+ qcoe: 0.0000
+ qyuk: 0.0000
+ qwid: 0.10000E-01
+ rcs: 5.1760
+ lambdas: 1.0000
+-------------------------------------------------------------------------------
+L=0 Nkbl=1 erefs: 0.17977+309
+L=1 Nkbl=1 erefs: 0.17977+309
+L=2 Nkbl=1 erefs: 0.17977+309
+L=3 Nkbl=1 erefs: 0.17977+309
+===============================================================================
+</basis_specs>
+
+atom: Called for Al (Z = 13)
+
+read_vps: Pseudopotential generation method:
+read_vps: ATM3 Troullier-Martins
+Total valence charge: 3.00000
+
+xc_check: Exchange-correlation functional:
+xc_check: Ceperley-Alder
+V l=0 = -2*Zval/r beyond r= 2.9966
+V l=1 = -2*Zval/r beyond r= 2.9966
+V l=2 = -2*Zval/r beyond r= 2.9966
+V l=3 = -2*Zval/r beyond r= 2.9966
+All V_l potentials equal beyond r= 2.2478
+This should be close to max(r_c) in ps generation
+All pots = -2*Zval/r beyond r= 2.9966
+Using large-core scheme for Vlocal
+
+atom: Estimated core radius 2.99663
+
+atom: Including non-local core corrections could be a good idea
+atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 3.27066
+atom: Maximum radius for r*vlocal+2*Zval: 3.03432
+GHOST: No ghost state for L = 0
+GHOST: No ghost state for L = 1
+GHOST: No ghost state for L = 2
+GHOST: No ghost state for L = 3
+
+KBgen: Kleinman-Bylander projectors:
+ l= 0 rc= 2.333733 el= -0.575560 Ekb= 3.112439 kbcos= 0.285856
+ l= 1 rc= 2.333733 el= -0.205049 Ekb= 0.856547 kbcos= 0.282312
+ l= 2 rc= 2.333733 el= 0.002316 Ekb= -2.199561 kbcos= -0.056888
+ l= 3 rc= 2.333733 el= 0.003408 Ekb= -0.701910 kbcos= -0.008920
+
+KBgen: Total number of Kleinman-Bylander projectors: 16
+atom: -------------------------------------------------------------------------
+
+atom: SANKEY-TYPE ORBITALS:
+atom: Selected multiple-zeta basis: split
+
+SPLIT: Orbitals with angular momentum L= 0
+
+SPLIT: Basis orbitals for state 3s
+
+ izeta = 1
+ lambda = 1.000000
+ rc = 5.959691
+ energy = -0.562953
+ kinetic = 0.402207
+ potential(screened) = -0.965161
+ potential(ionic) = -2.469067
+
+ izeta = 2
+ rmatch = 4.526769
+ splitnorm = 0.301379
+ energy = -0.399723
+ kinetic = 0.780334
+ potential(screened) = -1.180058
+ potential(ionic) = -2.774836
+
+SPLIT: Orbitals with angular momentum L= 1
+
+SPLIT: Basis orbitals for state 3p
+
+ izeta = 1
+ lambda = 1.000000
+ rc = 6.924204
+ energy = -0.181195
+ kinetic = 0.632349
+ potential(screened) = -0.813544
+ potential(ionic) = -2.182512
+
+ izeta = 2
+ rmatch = 5.129527
+ splitnorm = 0.281120
+ energy = -0.034644
+ kinetic = 1.076167
+ potential(screened) = -1.110812
+ potential(ionic) = -2.637837
+
+SPLIT: Orbitals with angular momentum L= 2
+
+SPLIT: Basis orbitals for state 3d
+
+ izeta = 1
+ lambda = 1.000000
+ rc = 5.259387
+ energy = 0.476211
+ kinetic = 1.435804
+ potential(screened) = -0.959593
+ potential(ionic) = -2.341559
+atom: Total number of Sankey-type orbitals: 13
+
+atm_pop: Valence configuration (for local Pseudopot. screening):
+ 3s( 2.00)
+ 3p( 1.00)
+ 3d( 0.00)
+Vna: chval, zval: 3.00000 3.00000
+
+Vna: Cut-off radius for the neutral-atom potential: 6.924204
+
+atom: _________________________________________________________________________
+
+prinput: Basis input ----------------------------------------------------------
+
+PAO.BasisType split
+
+%block ChemicalSpeciesLabel
+ 1 13 Al # Species index, atomic number, species label
+%endblock ChemicalSpeciesLabel
+
+%block PAO.Basis # Define Basis set
+Al 3 # Species label, number of l-shells
+ n=3 0 2 # n, l, Nzeta
+ 5.960 4.527
+ 1.000 1.000
+ n=3 1 2 # n, l, Nzeta
+ 6.924 5.130
+ 1.000 1.000
+ n=3 2 1 # n, l, Nzeta
+ 5.259
+ 1.000
+%endblock PAO.Basis
+
+prinput: ----------------------------------------------------------------------
+
+coor: Atomic-coordinates input format = Cartesian coordinates
+coor: (in Angstroms)
+
+siesta: Atomic coordinates (Bohr) and species
+siesta: 0.00000 0.00000 0.00000 1 1
+
+siesta: System type = bulk
+
+initatomlists: Number of atoms, orbitals, and projectors: 1 13 16
+
+coxmol: Writing XMOL coordinates into file Al.xyz
+
+siesta: ******************** Simulation parameters ****************************
+siesta:
+siesta: The following are some of the parameters of the simulation.
+siesta: A complete list of the parameters used, including default values,
+siesta: can be found in file out.fdf
+siesta:
+redata: Non-Collinear-spin run = F
+redata: SpinPolarized (Up/Down) run = F
+redata: Number of spin components = 1
+redata: Long output = F
+redata: Number of Atomic Species = 1
+redata: Charge density info will appear in .RHO file
+redata: Write Mulliken Pop. = NO
+redata: Mesh Cutoff = 300.0000 Ry
+redata: Net charge of the system = 0.0000 |e|
+redata: Min. number of SCF Iter = 0
+redata: Max. number of SCF Iter = 500
+redata: Mix DM or H after convergence = F
+redata: Recompute H after scf cycle = F
+redata: Performing Pulay mixing using = 5 iterations
+redata: Mix DM in first SCF step ? = F
+redata: Write Pulay info on disk? = F
+redata: Discard 1st Pulay DM after kick = F
+redata: New DM Mixing Weight = 0.0500
+redata: New DM Occupancy tolerance = 0.000000000001
+redata: No kicks to SCF
+redata: DM Mixing Weight for Kicks = 0.5000
+redata: DM Tolerance for SCF = 0.000010
+redata: Require (free) Energy convergence in SCF = F
+redata: DM (free)Energy tolerance for SCF = 0.000010 eV
+redata: Require Harris convergence for SCF = F
+redata: DM Harris energy tolerance for SCF = 0.000010 eV
+redata: Using Saved Data (generic) = F
+redata: Use continuation files for DM = T
+redata: Neglect nonoverlap interactions = F
+redata: Method of Calculation = Diagonalization
+redata: Divide and Conquer = T
+redata: Electronic Temperature = 0.0019 Ry
+redata: Fix the spin of the system = F
+redata: Dynamics option = Single-point calculation
+redata: ***********************************************************************
+Total number of electrons: 3.000000
+Total ionic charge: 3.000000
+
+* ProcessorY, Blocksize: 1 7
+
+
+* Orbital distribution balance (max,min): 7 6
+
+k-point displ. along 1 input, could be: 0.00 0.50
+k-point displ. along 2 input, could be: 0.00 0.50
+k-point displ. along 3 input, could be: 0.00 0.50
+ Kpoints in: 144 . Kpoints trimmed: 132
+
+siesta: k-grid: Number of k-points = 132
+siesta: k-grid: Cutoff (effective) = 8.651 Ang
+siesta: k-grid: Supercell and displacements
+siesta: k-grid: 6 0 0 0.000
+siesta: k-grid: 0 6 0 0.000
+siesta: k-grid: 0 0 6 0.000
+Naive supercell factors: 7 7 7
+
+superc: Internal auxiliary supercell: 7 x 7 x 7 = 343
+superc: Number of atoms, orbitals, and projectors: 343 4459 5488
+
+ ====================================
+ Single-point calculation
+ ====================================
+
+superc: Internal auxiliary supercell: 7 x 7 x 7 = 343
+superc: Number of atoms, orbitals, and projectors: 343 4459 5488
+
+outcell: Unit cell vectors (Ang):
+ 2.039100 0.000000 2.039100
+ 2.039100 2.039100 0.000000
+ 0.000000 2.039100 2.039100
+
+outcell: Cell vector modules (Ang) : 2.883723 2.883723 2.883723
+outcell: Cell angles (23,13,12) (deg): 60.0000 60.0000 60.0000
+outcell: Cell volume (Ang**3) : 16.9569
+New_DM. Step: 1
+Initializing Density Matrix...
+
+iodm: Reading Density Matrix from files
+New grid distribution: 1
+ 1 1: 15 1: 15 1: 8
+ 2 1: 15 1: 15 9: 15
+
+InitMesh: MESH = 30 x 30 x 30 = 27000
+InitMesh: (bp) = 15 x 15 x 15 = 3375
+InitMesh: Mesh cutoff (required, used) = 300.000 448.671 Ry
+ExtMesh (bp) on 0 = 111 x 111 x 104 = 1281384
+New grid distribution: 2
+ 1 1: 15 1: 15 1: 7
+ 2 1: 15 1: 15 8: 15
+New grid distribution: 3
+ 1 1: 15 1: 15 1: 8
+ 2 1: 15 1: 15 9: 15
+Setting up quadratic distribution...
+ExtMesh (bp) on 0 = 111 x 111 x 103 = 1269063
+PhiOnMesh: Number of (b)points on node 0 = 1575
+PhiOnMesh: nlist on node 0 = 150464
+
+stepf: Fermi-Dirac step function
+
+siesta: Program's energy decomposition (eV):
+siesta: Ebs = -25.995484
+siesta: Eions = 88.825642
+siesta: Ena = 22.190169
+siesta: Ekin = 22.301754
+siesta: Enl = 6.318600
+siesta: DEna = 2.495547
+siesta: DUscf = 0.088587
+siesta: DUext = 0.000000
+siesta: Exc = -21.636127
+siesta: eta*DQ = 0.000000
+siesta: Emadel = 0.000000
+siesta: Emeta = 0.000000
+siesta: Emolmec = 0.000000
+siesta: Ekinion = 0.000000
+siesta: Eharris = -57.067112
+siesta: Etot = -57.067111
+siesta: FreeEng = -57.069065
+
+ scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
+ scf: 1 -57.0671 -57.0671 -57.0691 0.00000 -3.9412
+
+SCF Convergence by dMax criterion
+max |DM_out - DM_in|: 0.00000044
+SCF cycle converged after 1 iterations
+timer: Routine,Calls,Time,% = IterSCF 1 0.827 25.97
+
+Using DM_out to compute the final energy and forces
+
+siesta: E_KS(eV) = -57.0671
+
+siesta: E_KS - E_eggbox = -57.0671
+
+siesta: Atomic forces (eV/Ang):
+----------------------------------------
+ Tot -0.000000 -0.000000 -0.000000
+----------------------------------------
+ Max 0.000000
+ Res 0.000000 sqrt( Sum f_i^2 / 3N )
+----------------------------------------
+ Max 0.000000 constrained
+
+Stress-tensor-Voigt (kbar): 52.66 52.66 52.66 -0.00 -0.00 -0.00
+(Free)E + p*V (eV/cell) -57.6264
+Target enthalpy (eV/cell) -57.0691
+
+coxmol: Writing XMOL coordinates into file Al.xyz
+
+siesta: Program's energy decomposition (eV):
+siesta: Ebs = -25.995484
+siesta: Eions = 88.825642
+siesta: Ena = 22.190169
+siesta: Ekin = 22.301753
+siesta: Enl = 6.318602
+siesta: DEna = 2.495547
+siesta: DUscf = 0.088587
+siesta: DUext = 0.000000
+siesta: Exc = -21.636127
+siesta: eta*DQ = 0.000000
+siesta: Emadel = 0.000000
+siesta: Emeta = 0.000000
+siesta: Emolmec = 0.000000
+siesta: Ekinion = 0.000000
+siesta: Eharris = -57.067112
+siesta: Etot = -57.067112
+siesta: FreeEng = -57.069066
+
+siesta: Final energy (eV):
+siesta: Band Struct. = -25.995484
+siesta: Kinetic = 22.301753
+siesta: Hartree = 0.086018
+siesta: Ext. field = 0.000000
+siesta: Exch.-corr. = -21.636127
+siesta: Ion-electron = -20.281979
+siesta: Ion-ion = -37.536777
+siesta: Ekinion = 0.000000
+siesta: Total = -57.067112
+
+siesta: Stress tensor (static) (eV/Ang**3):
+siesta: 0.032867 -0.000000 -0.000000
+siesta: -0.000000 0.032867 -0.000000
+siesta: -0.000000 -0.000000 0.032867
+
+siesta: Cell volume = 16.956865 Ang**3
+
+siesta: Pressure (static):
+siesta: Solid Molecule Units
+siesta: -0.00035796 -0.00035796 Ry/Bohr**3
+siesta: -0.03286677 -0.03286677 eV/Ang**3
+siesta: -52.65893993 -52.65893993 kBar
+(Free)E+ p_basis*V_orbitals = -56.358652
+(Free)Eharris+ p_basis*V_orbitals = -56.358652
+>> End of run: 7-JUL-2016 8:35:04
diff --git a/parser/parser-siesta/Al_uc/out.log b/parser/parser-siesta/Al_uc/out.log
new file mode 100644
index 0000000..e69de29
diff --git a/parser/parser-siesta/Fe/0_NORMAL_EXIT b/parser/parser-siesta/Fe/0_NORMAL_EXIT
new file mode 100644
index 0000000..e69de29
diff --git a/parser/parser-siesta/Fe/BASIS_ENTHALPY b/parser/parser-siesta/Fe/BASIS_ENTHALPY
new file mode 100644
index 0000000..935d692
--- /dev/null
+++ b/parser/parser-siesta/Fe/BASIS_ENTHALPY
@@ -0,0 +1,4 @@
+ -781.661100352839
+ The above number is the electronic (free)energy: -782.245184605702
+ Plus the pressure : 1.359545368028931E-005 ( 0.200000000000000 GPa)
+ times the orbital volume (in Bohr**3): 3157.60434043713
diff --git a/parser/parser-siesta/Fe/BASIS_HARRIS_ENTHALPY b/parser/parser-siesta/Fe/BASIS_HARRIS_ENTHALPY
new file mode 100644
index 0000000..f210818
--- /dev/null
+++ b/parser/parser-siesta/Fe/BASIS_HARRIS_ENTHALPY
@@ -0,0 +1,5 @@
+ -781.661095142134
+ The above number is the electronic (free) harris energy:
+ -782.245179394998
+ Plus the pressure : 1.359545368028931E-005 ( 0.200000000000000 GPa)
+ times the orbital volume (in Bohr**3): 3157.60434043713
diff --git a/parser/parser-siesta/Fe/CLOCK b/parser/parser-siesta/Fe/CLOCK
new file mode 100644
index 0000000..704f605
--- /dev/null
+++ b/parser/parser-siesta/Fe/CLOCK
@@ -0,0 +1,27 @@
+Start of run 0.000
+-------------- end of scf step 8.193
+-------------- end of scf step 13.761
+-------------- end of scf step 19.324
+-------------- end of scf step 24.887
+-------------- end of scf step 30.448
+-------------- end of scf step 36.029
+-------------- end of scf step 41.605
+-------------- end of scf step 47.138
+-------------- end of scf step 52.682
+-------------- end of scf step 58.244
+-------------- end of scf step 63.812
+-------------- end of scf step 69.371
+-------------- end of scf step 74.936
+-------------- end of scf step 80.453
+-------------- end of scf step 86.019
+-------------- end of scf step 91.575
+-------------- end of scf step 97.126
+-------------- end of scf step 102.693
+-------------- end of scf step 108.203
+-------------- end of scf step 113.758
+-------------- end of scf step 119.331
+-------------- end of scf step 124.903
+-------------- end of scf step 130.455
+-------------- end of scf step 136.027
+--- end of geometry step 136.960
+End of run 137.902
diff --git a/parser/parser-siesta/Fe/FORCE_STRESS b/parser/parser-siesta/Fe/FORCE_STRESS
new file mode 100644
index 0000000..272d369
--- /dev/null
+++ b/parser/parser-siesta/Fe/FORCE_STRESS
@@ -0,0 +1,6 @@
+ -57.4935089892
+ -0.000072632 -0.000035391 -0.000035391
+ -0.000035391 -0.000072632 0.000035391
+ -0.000035391 0.000035391 -0.000072631
+ 1
+ 1 26 -0.000000000 0.000000000 -0.000000000 Fe
diff --git a/parser/parser-siesta/Fe/Fe.BONDS b/parser/parser-siesta/Fe/Fe.BONDS
new file mode 100644
index 0000000..cb41599
--- /dev/null
+++ b/parser/parser-siesta/Fe/Fe.BONDS
@@ -0,0 +1,15 @@
+Neighbors of: 1 Fe at: 0.0000 0.0000 0.0000
+ 1 Fe 2.4855 Ang. Really at: 2.7118 -2.7118 2.7118
+ 1 Fe 2.4855 Ang. Really at: -2.7118 2.7118 2.7118
+ 1 Fe 2.4855 Ang. Really at: -2.7118 -2.7118 -2.7118
+ 1 Fe 2.4855 Ang. Really at: 2.7118 2.7118 -2.7118
+ 1 Fe 2.4855 Ang. Really at: -2.7118 -2.7118 2.7118
+ 1 Fe 2.4855 Ang. Really at: 2.7118 -2.7118 -2.7118
+ 1 Fe 2.4855 Ang. Really at: 2.7118 2.7118 2.7118
+ 1 Fe 2.4855 Ang. Really at: -2.7118 2.7118 -2.7118
+ 1 Fe 2.8700 Ang. Really at: 5.4235 0.0000 0.0000
+ 1 Fe 2.8700 Ang. Really at: 0.0000 0.0000 -5.4235
+ 1 Fe 2.8700 Ang. Really at: 0.0000 5.4235 0.0000
+ 1 Fe 2.8700 Ang. Really at: 0.0000 -5.4235 0.0000
+ 1 Fe 2.8700 Ang. Really at: 0.0000 0.0000 5.4235
+ 1 Fe 2.8700 Ang. Really at: -5.4235 0.0000 0.0000
diff --git a/parser/parser-siesta/Fe/Fe.BONDS_FINAL b/parser/parser-siesta/Fe/Fe.BONDS_FINAL
new file mode 100644
index 0000000..cb41599
--- /dev/null
+++ b/parser/parser-siesta/Fe/Fe.BONDS_FINAL
@@ -0,0 +1,15 @@
+Neighbors of: 1 Fe at: 0.0000 0.0000 0.0000
+ 1 Fe 2.4855 Ang. Really at: 2.7118 -2.7118 2.7118
+ 1 Fe 2.4855 Ang. Really at: -2.7118 2.7118 2.7118
+ 1 Fe 2.4855 Ang. Really at: -2.7118 -2.7118 -2.7118
+ 1 Fe 2.4855 Ang. Really at: 2.7118 2.7118 -2.7118
+ 1 Fe 2.4855 Ang. Really at: -2.7118 -2.7118 2.7118
+ 1 Fe 2.4855 Ang. Really at: 2.7118 -2.7118 -2.7118
+ 1 Fe 2.4855 Ang. Really at: 2.7118 2.7118 2.7118
+ 1 Fe 2.4855 Ang. Really at: -2.7118 2.7118 -2.7118
+ 1 Fe 2.8700 Ang. Really at: 5.4235 0.0000 0.0000
+ 1 Fe 2.8700 Ang. Really at: 0.0000 0.0000 -5.4235
+ 1 Fe 2.8700 Ang. Really at: 0.0000 5.4235 0.0000
+ 1 Fe 2.8700 Ang. Really at: 0.0000 -5.4235 0.0000
+ 1 Fe 2.8700 Ang. Really at: 0.0000 0.0000 5.4235
+ 1 Fe 2.8700 Ang. Really at: -5.4235 0.0000 0.0000
diff --git a/parser/parser-siesta/Fe/Fe.DM b/parser/parser-siesta/Fe/Fe.DM
new file mode 100644
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+ 1012 0.534696 -0.267348 -0.802044 0.000910
+ 1013 0.534696 -0.178232 -0.712928 0.000910
+ 1014 0.534696 -0.089116 -0.623812 0.000910
+ 1015 0.534696 0.000000 -0.534696 0.000910
+ 1016 0.534696 0.089116 -0.445580 0.000910
+ 1017 0.534696 0.178232 -0.356464 0.000910
+ 1018 0.534696 0.267348 -0.267348 0.000910
+ 1019 0.534696 0.356464 -0.178232 0.000910
+ 1020 0.534696 0.445580 -0.089116 0.000910
+ 1021 0.534696 0.534696 0.000000 0.000910
+ 1022 0.623812 -0.623812 -1.069392 0.000910
+ 1023 0.623812 -0.534696 -0.980276 0.000910
+ 1024 0.623812 -0.445580 -0.891160 0.000910
+ 1025 0.623812 -0.356464 -0.802044 0.000910
+ 1026 0.623812 -0.267348 -0.712928 0.000910
+ 1027 0.623812 -0.178232 -0.623812 0.000910
+ 1028 0.623812 -0.089116 -0.534696 0.000910
+ 1029 0.623812 0.000000 -0.445580 0.000910
+ 1030 0.623812 0.089116 -0.356464 0.000910
+ 1031 0.623812 0.178232 -0.267348 0.000910
+ 1032 0.623812 0.267348 -0.178232 0.000910
+ 1033 0.623812 0.356464 -0.089116 0.000910
+ 1034 0.623812 0.445580 0.000000 0.000910
+ 1035 0.712928 -0.712928 -1.069392 0.000910
+ 1036 0.712928 -0.623812 -0.980276 0.000910
+ 1037 0.712928 -0.534696 -0.891160 0.000910
+ 1038 0.712928 -0.445580 -0.802044 0.000910
+ 1039 0.712928 -0.356464 -0.712928 0.000910
+ 1040 0.712928 -0.267348 -0.623812 0.000910
+ 1041 0.712928 -0.178232 -0.534696 0.000910
+ 1042 0.712928 -0.089116 -0.445580 0.000910
+ 1043 0.712928 0.000000 -0.356464 0.000910
+ 1044 0.712928 0.089116 -0.267348 0.000910
+ 1045 0.712928 0.178232 -0.178232 0.000910
+ 1046 0.712928 0.267348 -0.089116 0.000910
+ 1047 0.712928 0.356464 0.000000 0.000910
+ 1048 0.802044 -0.802044 -1.069392 0.000910
+ 1049 0.802044 -0.712928 -0.980276 0.000910
+ 1050 0.802044 -0.623812 -0.891160 0.000910
+ 1051 0.802044 -0.534696 -0.802044 0.000910
+ 1052 0.802044 -0.445580 -0.712928 0.000910
+ 1053 0.802044 -0.356464 -0.623812 0.000910
+ 1054 0.802044 -0.267348 -0.534696 0.000910
+ 1055 0.802044 -0.178232 -0.445580 0.000910
+ 1056 0.802044 -0.089116 -0.356464 0.000910
+ 1057 0.802044 0.000000 -0.267348 0.000910
+ 1058 0.802044 0.089116 -0.178232 0.000910
+ 1059 0.802044 0.178232 -0.089116 0.000910
+ 1060 0.802044 0.267348 0.000000 0.000910
+ 1061 0.891160 -0.891160 -1.069392 0.000910
+ 1062 0.891160 -0.802044 -0.980276 0.000910
+ 1063 0.891160 -0.712928 -0.891160 0.000910
+ 1064 0.891160 -0.623812 -0.802044 0.000910
+ 1065 0.891160 -0.534696 -0.712928 0.000910
+ 1066 0.891160 -0.445580 -0.623812 0.000910
+ 1067 0.891160 -0.356464 -0.534696 0.000910
+ 1068 0.891160 -0.267348 -0.445580 0.000910
+ 1069 0.891160 -0.178232 -0.356464 0.000910
+ 1070 0.891160 -0.089116 -0.267348 0.000910
+ 1071 0.891160 0.000000 -0.178232 0.000910
+ 1072 0.891160 0.089116 -0.089116 0.000910
+ 1073 0.891160 0.178232 0.000000 0.000910
+ 1074 0.980276 -0.980276 -1.069392 0.000910
+ 1075 0.980276 -0.891160 -0.980276 0.000910
+ 1076 0.980276 -0.802044 -0.891160 0.000910
+ 1077 0.980276 -0.712928 -0.802044 0.000910
+ 1078 0.980276 -0.623812 -0.712928 0.000910
+ 1079 0.980276 -0.534696 -0.623812 0.000910
+ 1080 0.980276 -0.445580 -0.534696 0.000910
+ 1081 0.980276 -0.356464 -0.445580 0.000910
+ 1082 0.980276 -0.267348 -0.356464 0.000910
+ 1083 0.980276 -0.178232 -0.267348 0.000910
+ 1084 0.980276 -0.089116 -0.178232 0.000910
+ 1085 0.980276 0.000000 -0.089116 0.000910
+ 1086 0.980276 0.089116 0.000000 0.000910
+ 1087 1.069392 -1.069392 -1.069392 0.000910
+ 1088 1.069392 -0.980276 -0.980276 0.000910
+ 1089 1.069392 -0.891160 -0.891160 0.000910
+ 1090 1.069392 -0.802044 -0.802044 0.000910
+ 1091 1.069392 -0.712928 -0.712928 0.000910
+ 1092 1.069392 -0.623812 -0.623812 0.000910
+ 1093 1.069392 -0.534696 -0.534696 0.000910
+ 1094 1.069392 -0.445580 -0.445580 0.000910
+ 1095 1.069392 -0.356464 -0.356464 0.000910
+ 1096 1.069392 -0.267348 -0.267348 0.000910
+ 1097 1.069392 -0.178232 -0.178232 0.000910
+ 1098 1.069392 -0.089116 -0.089116 0.000910
+ 1099 1.069392 0.000000 0.000000 0.000910
diff --git a/parser/parser-siesta/Fe/Fe.ORB_INDX b/parser/parser-siesta/Fe/Fe.ORB_INDX
new file mode 100644
index 0000000..77c6e02
--- /dev/null
+++ b/parser/parser-siesta/Fe/Fe.ORB_INDX
@@ -0,0 +1,5167 @@
+ 15 5145 = orbitals in unit cell and supercell. See end of file.
+
+ io ia is spec iao n l m z p sym rc isc iuo
+ 1 1 1 Fe 1 4 0 0 1 F s 6.001 0 0 0 1
+ 2 1 1 Fe 2 4 0 0 2 F s 5.853 0 0 0 2
+ 3 1 1 Fe 3 3 2 -2 1 F dxy 4.792 0 0 0 3
+ 4 1 1 Fe 4 3 2 -1 1 F dyz 4.792 0 0 0 4
+ 5 1 1 Fe 5 3 2 0 1 F dz2 4.792 0 0 0 5
+ 6 1 1 Fe 6 3 2 1 1 F dxz 4.792 0 0 0 6
+ 7 1 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 0 0 7
+ 8 1 1 Fe 8 3 2 -2 2 F dxy 2.235 0 0 0 8
+ 9 1 1 Fe 9 3 2 -1 2 F dyz 2.235 0 0 0 9
+ 10 1 1 Fe 10 3 2 0 2 F dz2 2.235 0 0 0 10
+ 11 1 1 Fe 11 3 2 1 2 F dxz 2.235 0 0 0 11
+ 12 1 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 0 0 12
+ 13 1 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 0 0 13
+ 14 1 1 Fe 14 4 1 0 1 T Ppz 6.001 0 0 0 14
+ 15 1 1 Fe 15 4 1 1 1 T Ppx 6.001 0 0 0 15
+ 16 2 1 Fe 1 4 0 0 1 F s 6.001 1 0 0 1
+ 17 2 1 Fe 2 4 0 0 2 F s 5.853 1 0 0 2
+ 18 2 1 Fe 3 3 2 -2 1 F dxy 4.792 1 0 0 3
+ 19 2 1 Fe 4 3 2 -1 1 F dyz 4.792 1 0 0 4
+ 20 2 1 Fe 5 3 2 0 1 F dz2 4.792 1 0 0 5
+ 21 2 1 Fe 6 3 2 1 1 F dxz 4.792 1 0 0 6
+ 22 2 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 0 0 7
+ 23 2 1 Fe 8 3 2 -2 2 F dxy 2.235 1 0 0 8
+ 24 2 1 Fe 9 3 2 -1 2 F dyz 2.235 1 0 0 9
+ 25 2 1 Fe 10 3 2 0 2 F dz2 2.235 1 0 0 10
+ 26 2 1 Fe 11 3 2 1 2 F dxz 2.235 1 0 0 11
+ 27 2 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 0 0 12
+ 28 2 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 0 0 13
+ 29 2 1 Fe 14 4 1 0 1 T Ppz 6.001 1 0 0 14
+ 30 2 1 Fe 15 4 1 1 1 T Ppx 6.001 1 0 0 15
+ 31 3 1 Fe 1 4 0 0 1 F s 6.001 2 0 0 1
+ 32 3 1 Fe 2 4 0 0 2 F s 5.853 2 0 0 2
+ 33 3 1 Fe 3 3 2 -2 1 F dxy 4.792 2 0 0 3
+ 34 3 1 Fe 4 3 2 -1 1 F dyz 4.792 2 0 0 4
+ 35 3 1 Fe 5 3 2 0 1 F dz2 4.792 2 0 0 5
+ 36 3 1 Fe 6 3 2 1 1 F dxz 4.792 2 0 0 6
+ 37 3 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 0 0 7
+ 38 3 1 Fe 8 3 2 -2 2 F dxy 2.235 2 0 0 8
+ 39 3 1 Fe 9 3 2 -1 2 F dyz 2.235 2 0 0 9
+ 40 3 1 Fe 10 3 2 0 2 F dz2 2.235 2 0 0 10
+ 41 3 1 Fe 11 3 2 1 2 F dxz 2.235 2 0 0 11
+ 42 3 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 0 0 12
+ 43 3 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 0 0 13
+ 44 3 1 Fe 14 4 1 0 1 T Ppz 6.001 2 0 0 14
+ 45 3 1 Fe 15 4 1 1 1 T Ppx 6.001 2 0 0 15
+ 46 4 1 Fe 1 4 0 0 1 F s 6.001 3 0 0 1
+ 47 4 1 Fe 2 4 0 0 2 F s 5.853 3 0 0 2
+ 48 4 1 Fe 3 3 2 -2 1 F dxy 4.792 3 0 0 3
+ 49 4 1 Fe 4 3 2 -1 1 F dyz 4.792 3 0 0 4
+ 50 4 1 Fe 5 3 2 0 1 F dz2 4.792 3 0 0 5
+ 51 4 1 Fe 6 3 2 1 1 F dxz 4.792 3 0 0 6
+ 52 4 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 0 0 7
+ 53 4 1 Fe 8 3 2 -2 2 F dxy 2.235 3 0 0 8
+ 54 4 1 Fe 9 3 2 -1 2 F dyz 2.235 3 0 0 9
+ 55 4 1 Fe 10 3 2 0 2 F dz2 2.235 3 0 0 10
+ 56 4 1 Fe 11 3 2 1 2 F dxz 2.235 3 0 0 11
+ 57 4 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 0 0 12
+ 58 4 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 0 0 13
+ 59 4 1 Fe 14 4 1 0 1 T Ppz 6.001 3 0 0 14
+ 60 4 1 Fe 15 4 1 1 1 T Ppx 6.001 3 0 0 15
+ 61 5 1 Fe 1 4 0 0 1 F s 6.001 -3 0 0 1
+ 62 5 1 Fe 2 4 0 0 2 F s 5.853 -3 0 0 2
+ 63 5 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 0 0 3
+ 64 5 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 0 0 4
+ 65 5 1 Fe 5 3 2 0 1 F dz2 4.792 -3 0 0 5
+ 66 5 1 Fe 6 3 2 1 1 F dxz 4.792 -3 0 0 6
+ 67 5 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 0 0 7
+ 68 5 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 0 0 8
+ 69 5 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 0 0 9
+ 70 5 1 Fe 10 3 2 0 2 F dz2 2.235 -3 0 0 10
+ 71 5 1 Fe 11 3 2 1 2 F dxz 2.235 -3 0 0 11
+ 72 5 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 0 0 12
+ 73 5 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 0 0 13
+ 74 5 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 0 0 14
+ 75 5 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 0 0 15
+ 76 6 1 Fe 1 4 0 0 1 F s 6.001 -2 0 0 1
+ 77 6 1 Fe 2 4 0 0 2 F s 5.853 -2 0 0 2
+ 78 6 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 0 0 3
+ 79 6 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 0 0 4
+ 80 6 1 Fe 5 3 2 0 1 F dz2 4.792 -2 0 0 5
+ 81 6 1 Fe 6 3 2 1 1 F dxz 4.792 -2 0 0 6
+ 82 6 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 0 0 7
+ 83 6 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 0 0 8
+ 84 6 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 0 0 9
+ 85 6 1 Fe 10 3 2 0 2 F dz2 2.235 -2 0 0 10
+ 86 6 1 Fe 11 3 2 1 2 F dxz 2.235 -2 0 0 11
+ 87 6 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 0 0 12
+ 88 6 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 0 0 13
+ 89 6 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 0 0 14
+ 90 6 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 0 0 15
+ 91 7 1 Fe 1 4 0 0 1 F s 6.001 -1 0 0 1
+ 92 7 1 Fe 2 4 0 0 2 F s 5.853 -1 0 0 2
+ 93 7 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 0 0 3
+ 94 7 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 0 0 4
+ 95 7 1 Fe 5 3 2 0 1 F dz2 4.792 -1 0 0 5
+ 96 7 1 Fe 6 3 2 1 1 F dxz 4.792 -1 0 0 6
+ 97 7 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 0 0 7
+ 98 7 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 0 0 8
+ 99 7 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 0 0 9
+ 100 7 1 Fe 10 3 2 0 2 F dz2 2.235 -1 0 0 10
+ 101 7 1 Fe 11 3 2 1 2 F dxz 2.235 -1 0 0 11
+ 102 7 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 0 0 12
+ 103 7 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 0 0 13
+ 104 7 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 0 0 14
+ 105 7 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 0 0 15
+ 106 8 1 Fe 1 4 0 0 1 F s 6.001 0 1 0 1
+ 107 8 1 Fe 2 4 0 0 2 F s 5.853 0 1 0 2
+ 108 8 1 Fe 3 3 2 -2 1 F dxy 4.792 0 1 0 3
+ 109 8 1 Fe 4 3 2 -1 1 F dyz 4.792 0 1 0 4
+ 110 8 1 Fe 5 3 2 0 1 F dz2 4.792 0 1 0 5
+ 111 8 1 Fe 6 3 2 1 1 F dxz 4.792 0 1 0 6
+ 112 8 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 1 0 7
+ 113 8 1 Fe 8 3 2 -2 2 F dxy 2.235 0 1 0 8
+ 114 8 1 Fe 9 3 2 -1 2 F dyz 2.235 0 1 0 9
+ 115 8 1 Fe 10 3 2 0 2 F dz2 2.235 0 1 0 10
+ 116 8 1 Fe 11 3 2 1 2 F dxz 2.235 0 1 0 11
+ 117 8 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 1 0 12
+ 118 8 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 1 0 13
+ 119 8 1 Fe 14 4 1 0 1 T Ppz 6.001 0 1 0 14
+ 120 8 1 Fe 15 4 1 1 1 T Ppx 6.001 0 1 0 15
+ 121 9 1 Fe 1 4 0 0 1 F s 6.001 1 1 0 1
+ 122 9 1 Fe 2 4 0 0 2 F s 5.853 1 1 0 2
+ 123 9 1 Fe 3 3 2 -2 1 F dxy 4.792 1 1 0 3
+ 124 9 1 Fe 4 3 2 -1 1 F dyz 4.792 1 1 0 4
+ 125 9 1 Fe 5 3 2 0 1 F dz2 4.792 1 1 0 5
+ 126 9 1 Fe 6 3 2 1 1 F dxz 4.792 1 1 0 6
+ 127 9 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 1 0 7
+ 128 9 1 Fe 8 3 2 -2 2 F dxy 2.235 1 1 0 8
+ 129 9 1 Fe 9 3 2 -1 2 F dyz 2.235 1 1 0 9
+ 130 9 1 Fe 10 3 2 0 2 F dz2 2.235 1 1 0 10
+ 131 9 1 Fe 11 3 2 1 2 F dxz 2.235 1 1 0 11
+ 132 9 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 1 0 12
+ 133 9 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 1 0 13
+ 134 9 1 Fe 14 4 1 0 1 T Ppz 6.001 1 1 0 14
+ 135 9 1 Fe 15 4 1 1 1 T Ppx 6.001 1 1 0 15
+ 136 10 1 Fe 1 4 0 0 1 F s 6.001 2 1 0 1
+ 137 10 1 Fe 2 4 0 0 2 F s 5.853 2 1 0 2
+ 138 10 1 Fe 3 3 2 -2 1 F dxy 4.792 2 1 0 3
+ 139 10 1 Fe 4 3 2 -1 1 F dyz 4.792 2 1 0 4
+ 140 10 1 Fe 5 3 2 0 1 F dz2 4.792 2 1 0 5
+ 141 10 1 Fe 6 3 2 1 1 F dxz 4.792 2 1 0 6
+ 142 10 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 1 0 7
+ 143 10 1 Fe 8 3 2 -2 2 F dxy 2.235 2 1 0 8
+ 144 10 1 Fe 9 3 2 -1 2 F dyz 2.235 2 1 0 9
+ 145 10 1 Fe 10 3 2 0 2 F dz2 2.235 2 1 0 10
+ 146 10 1 Fe 11 3 2 1 2 F dxz 2.235 2 1 0 11
+ 147 10 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 1 0 12
+ 148 10 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 1 0 13
+ 149 10 1 Fe 14 4 1 0 1 T Ppz 6.001 2 1 0 14
+ 150 10 1 Fe 15 4 1 1 1 T Ppx 6.001 2 1 0 15
+ 151 11 1 Fe 1 4 0 0 1 F s 6.001 3 1 0 1
+ 152 11 1 Fe 2 4 0 0 2 F s 5.853 3 1 0 2
+ 153 11 1 Fe 3 3 2 -2 1 F dxy 4.792 3 1 0 3
+ 154 11 1 Fe 4 3 2 -1 1 F dyz 4.792 3 1 0 4
+ 155 11 1 Fe 5 3 2 0 1 F dz2 4.792 3 1 0 5
+ 156 11 1 Fe 6 3 2 1 1 F dxz 4.792 3 1 0 6
+ 157 11 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 1 0 7
+ 158 11 1 Fe 8 3 2 -2 2 F dxy 2.235 3 1 0 8
+ 159 11 1 Fe 9 3 2 -1 2 F dyz 2.235 3 1 0 9
+ 160 11 1 Fe 10 3 2 0 2 F dz2 2.235 3 1 0 10
+ 161 11 1 Fe 11 3 2 1 2 F dxz 2.235 3 1 0 11
+ 162 11 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 1 0 12
+ 163 11 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 1 0 13
+ 164 11 1 Fe 14 4 1 0 1 T Ppz 6.001 3 1 0 14
+ 165 11 1 Fe 15 4 1 1 1 T Ppx 6.001 3 1 0 15
+ 166 12 1 Fe 1 4 0 0 1 F s 6.001 -3 1 0 1
+ 167 12 1 Fe 2 4 0 0 2 F s 5.853 -3 1 0 2
+ 168 12 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 1 0 3
+ 169 12 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 1 0 4
+ 170 12 1 Fe 5 3 2 0 1 F dz2 4.792 -3 1 0 5
+ 171 12 1 Fe 6 3 2 1 1 F dxz 4.792 -3 1 0 6
+ 172 12 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 1 0 7
+ 173 12 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 1 0 8
+ 174 12 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 1 0 9
+ 175 12 1 Fe 10 3 2 0 2 F dz2 2.235 -3 1 0 10
+ 176 12 1 Fe 11 3 2 1 2 F dxz 2.235 -3 1 0 11
+ 177 12 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 1 0 12
+ 178 12 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 1 0 13
+ 179 12 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 1 0 14
+ 180 12 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 1 0 15
+ 181 13 1 Fe 1 4 0 0 1 F s 6.001 -2 1 0 1
+ 182 13 1 Fe 2 4 0 0 2 F s 5.853 -2 1 0 2
+ 183 13 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 1 0 3
+ 184 13 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 1 0 4
+ 185 13 1 Fe 5 3 2 0 1 F dz2 4.792 -2 1 0 5
+ 186 13 1 Fe 6 3 2 1 1 F dxz 4.792 -2 1 0 6
+ 187 13 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 1 0 7
+ 188 13 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 1 0 8
+ 189 13 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 1 0 9
+ 190 13 1 Fe 10 3 2 0 2 F dz2 2.235 -2 1 0 10
+ 191 13 1 Fe 11 3 2 1 2 F dxz 2.235 -2 1 0 11
+ 192 13 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 1 0 12
+ 193 13 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 1 0 13
+ 194 13 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 1 0 14
+ 195 13 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 1 0 15
+ 196 14 1 Fe 1 4 0 0 1 F s 6.001 -1 1 0 1
+ 197 14 1 Fe 2 4 0 0 2 F s 5.853 -1 1 0 2
+ 198 14 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 1 0 3
+ 199 14 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 1 0 4
+ 200 14 1 Fe 5 3 2 0 1 F dz2 4.792 -1 1 0 5
+ 201 14 1 Fe 6 3 2 1 1 F dxz 4.792 -1 1 0 6
+ 202 14 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 1 0 7
+ 203 14 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 1 0 8
+ 204 14 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 1 0 9
+ 205 14 1 Fe 10 3 2 0 2 F dz2 2.235 -1 1 0 10
+ 206 14 1 Fe 11 3 2 1 2 F dxz 2.235 -1 1 0 11
+ 207 14 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 1 0 12
+ 208 14 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 1 0 13
+ 209 14 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 1 0 14
+ 210 14 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 1 0 15
+ 211 15 1 Fe 1 4 0 0 1 F s 6.001 0 2 0 1
+ 212 15 1 Fe 2 4 0 0 2 F s 5.853 0 2 0 2
+ 213 15 1 Fe 3 3 2 -2 1 F dxy 4.792 0 2 0 3
+ 214 15 1 Fe 4 3 2 -1 1 F dyz 4.792 0 2 0 4
+ 215 15 1 Fe 5 3 2 0 1 F dz2 4.792 0 2 0 5
+ 216 15 1 Fe 6 3 2 1 1 F dxz 4.792 0 2 0 6
+ 217 15 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 2 0 7
+ 218 15 1 Fe 8 3 2 -2 2 F dxy 2.235 0 2 0 8
+ 219 15 1 Fe 9 3 2 -1 2 F dyz 2.235 0 2 0 9
+ 220 15 1 Fe 10 3 2 0 2 F dz2 2.235 0 2 0 10
+ 221 15 1 Fe 11 3 2 1 2 F dxz 2.235 0 2 0 11
+ 222 15 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 2 0 12
+ 223 15 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 2 0 13
+ 224 15 1 Fe 14 4 1 0 1 T Ppz 6.001 0 2 0 14
+ 225 15 1 Fe 15 4 1 1 1 T Ppx 6.001 0 2 0 15
+ 226 16 1 Fe 1 4 0 0 1 F s 6.001 1 2 0 1
+ 227 16 1 Fe 2 4 0 0 2 F s 5.853 1 2 0 2
+ 228 16 1 Fe 3 3 2 -2 1 F dxy 4.792 1 2 0 3
+ 229 16 1 Fe 4 3 2 -1 1 F dyz 4.792 1 2 0 4
+ 230 16 1 Fe 5 3 2 0 1 F dz2 4.792 1 2 0 5
+ 231 16 1 Fe 6 3 2 1 1 F dxz 4.792 1 2 0 6
+ 232 16 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 2 0 7
+ 233 16 1 Fe 8 3 2 -2 2 F dxy 2.235 1 2 0 8
+ 234 16 1 Fe 9 3 2 -1 2 F dyz 2.235 1 2 0 9
+ 235 16 1 Fe 10 3 2 0 2 F dz2 2.235 1 2 0 10
+ 236 16 1 Fe 11 3 2 1 2 F dxz 2.235 1 2 0 11
+ 237 16 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 2 0 12
+ 238 16 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 2 0 13
+ 239 16 1 Fe 14 4 1 0 1 T Ppz 6.001 1 2 0 14
+ 240 16 1 Fe 15 4 1 1 1 T Ppx 6.001 1 2 0 15
+ 241 17 1 Fe 1 4 0 0 1 F s 6.001 2 2 0 1
+ 242 17 1 Fe 2 4 0 0 2 F s 5.853 2 2 0 2
+ 243 17 1 Fe 3 3 2 -2 1 F dxy 4.792 2 2 0 3
+ 244 17 1 Fe 4 3 2 -1 1 F dyz 4.792 2 2 0 4
+ 245 17 1 Fe 5 3 2 0 1 F dz2 4.792 2 2 0 5
+ 246 17 1 Fe 6 3 2 1 1 F dxz 4.792 2 2 0 6
+ 247 17 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 2 0 7
+ 248 17 1 Fe 8 3 2 -2 2 F dxy 2.235 2 2 0 8
+ 249 17 1 Fe 9 3 2 -1 2 F dyz 2.235 2 2 0 9
+ 250 17 1 Fe 10 3 2 0 2 F dz2 2.235 2 2 0 10
+ 251 17 1 Fe 11 3 2 1 2 F dxz 2.235 2 2 0 11
+ 252 17 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 2 0 12
+ 253 17 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 2 0 13
+ 254 17 1 Fe 14 4 1 0 1 T Ppz 6.001 2 2 0 14
+ 255 17 1 Fe 15 4 1 1 1 T Ppx 6.001 2 2 0 15
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+ 1594 107 1 Fe 4 3 2 -1 1 F dyz 4.792 1 1 2 4
+ 1595 107 1 Fe 5 3 2 0 1 F dz2 4.792 1 1 2 5
+ 1596 107 1 Fe 6 3 2 1 1 F dxz 4.792 1 1 2 6
+ 1597 107 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 1 2 7
+ 1598 107 1 Fe 8 3 2 -2 2 F dxy 2.235 1 1 2 8
+ 1599 107 1 Fe 9 3 2 -1 2 F dyz 2.235 1 1 2 9
+ 1600 107 1 Fe 10 3 2 0 2 F dz2 2.235 1 1 2 10
+ 1601 107 1 Fe 11 3 2 1 2 F dxz 2.235 1 1 2 11
+ 1602 107 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 1 2 12
+ 1603 107 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 1 2 13
+ 1604 107 1 Fe 14 4 1 0 1 T Ppz 6.001 1 1 2 14
+ 1605 107 1 Fe 15 4 1 1 1 T Ppx 6.001 1 1 2 15
+ 1606 108 1 Fe 1 4 0 0 1 F s 6.001 2 1 2 1
+ 1607 108 1 Fe 2 4 0 0 2 F s 5.853 2 1 2 2
+ 1608 108 1 Fe 3 3 2 -2 1 F dxy 4.792 2 1 2 3
+ 1609 108 1 Fe 4 3 2 -1 1 F dyz 4.792 2 1 2 4
+ 1610 108 1 Fe 5 3 2 0 1 F dz2 4.792 2 1 2 5
+ 1611 108 1 Fe 6 3 2 1 1 F dxz 4.792 2 1 2 6
+ 1612 108 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 1 2 7
+ 1613 108 1 Fe 8 3 2 -2 2 F dxy 2.235 2 1 2 8
+ 1614 108 1 Fe 9 3 2 -1 2 F dyz 2.235 2 1 2 9
+ 1615 108 1 Fe 10 3 2 0 2 F dz2 2.235 2 1 2 10
+ 1616 108 1 Fe 11 3 2 1 2 F dxz 2.235 2 1 2 11
+ 1617 108 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 1 2 12
+ 1618 108 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 1 2 13
+ 1619 108 1 Fe 14 4 1 0 1 T Ppz 6.001 2 1 2 14
+ 1620 108 1 Fe 15 4 1 1 1 T Ppx 6.001 2 1 2 15
+ 1621 109 1 Fe 1 4 0 0 1 F s 6.001 3 1 2 1
+ 1622 109 1 Fe 2 4 0 0 2 F s 5.853 3 1 2 2
+ 1623 109 1 Fe 3 3 2 -2 1 F dxy 4.792 3 1 2 3
+ 1624 109 1 Fe 4 3 2 -1 1 F dyz 4.792 3 1 2 4
+ 1625 109 1 Fe 5 3 2 0 1 F dz2 4.792 3 1 2 5
+ 1626 109 1 Fe 6 3 2 1 1 F dxz 4.792 3 1 2 6
+ 1627 109 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 1 2 7
+ 1628 109 1 Fe 8 3 2 -2 2 F dxy 2.235 3 1 2 8
+ 1629 109 1 Fe 9 3 2 -1 2 F dyz 2.235 3 1 2 9
+ 1630 109 1 Fe 10 3 2 0 2 F dz2 2.235 3 1 2 10
+ 1631 109 1 Fe 11 3 2 1 2 F dxz 2.235 3 1 2 11
+ 1632 109 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 1 2 12
+ 1633 109 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 1 2 13
+ 1634 109 1 Fe 14 4 1 0 1 T Ppz 6.001 3 1 2 14
+ 1635 109 1 Fe 15 4 1 1 1 T Ppx 6.001 3 1 2 15
+ 1636 110 1 Fe 1 4 0 0 1 F s 6.001 -3 1 2 1
+ 1637 110 1 Fe 2 4 0 0 2 F s 5.853 -3 1 2 2
+ 1638 110 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 1 2 3
+ 1639 110 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 1 2 4
+ 1640 110 1 Fe 5 3 2 0 1 F dz2 4.792 -3 1 2 5
+ 1641 110 1 Fe 6 3 2 1 1 F dxz 4.792 -3 1 2 6
+ 1642 110 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 1 2 7
+ 1643 110 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 1 2 8
+ 1644 110 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 1 2 9
+ 1645 110 1 Fe 10 3 2 0 2 F dz2 2.235 -3 1 2 10
+ 1646 110 1 Fe 11 3 2 1 2 F dxz 2.235 -3 1 2 11
+ 1647 110 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 1 2 12
+ 1648 110 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 1 2 13
+ 1649 110 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 1 2 14
+ 1650 110 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 1 2 15
+ 1651 111 1 Fe 1 4 0 0 1 F s 6.001 -2 1 2 1
+ 1652 111 1 Fe 2 4 0 0 2 F s 5.853 -2 1 2 2
+ 1653 111 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 1 2 3
+ 1654 111 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 1 2 4
+ 1655 111 1 Fe 5 3 2 0 1 F dz2 4.792 -2 1 2 5
+ 1656 111 1 Fe 6 3 2 1 1 F dxz 4.792 -2 1 2 6
+ 1657 111 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 1 2 7
+ 1658 111 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 1 2 8
+ 1659 111 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 1 2 9
+ 1660 111 1 Fe 10 3 2 0 2 F dz2 2.235 -2 1 2 10
+ 1661 111 1 Fe 11 3 2 1 2 F dxz 2.235 -2 1 2 11
+ 1662 111 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 1 2 12
+ 1663 111 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 1 2 13
+ 1664 111 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 1 2 14
+ 1665 111 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 1 2 15
+ 1666 112 1 Fe 1 4 0 0 1 F s 6.001 -1 1 2 1
+ 1667 112 1 Fe 2 4 0 0 2 F s 5.853 -1 1 2 2
+ 1668 112 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 1 2 3
+ 1669 112 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 1 2 4
+ 1670 112 1 Fe 5 3 2 0 1 F dz2 4.792 -1 1 2 5
+ 1671 112 1 Fe 6 3 2 1 1 F dxz 4.792 -1 1 2 6
+ 1672 112 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 1 2 7
+ 1673 112 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 1 2 8
+ 1674 112 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 1 2 9
+ 1675 112 1 Fe 10 3 2 0 2 F dz2 2.235 -1 1 2 10
+ 1676 112 1 Fe 11 3 2 1 2 F dxz 2.235 -1 1 2 11
+ 1677 112 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 1 2 12
+ 1678 112 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 1 2 13
+ 1679 112 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 1 2 14
+ 1680 112 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 1 2 15
+ 1681 113 1 Fe 1 4 0 0 1 F s 6.001 0 2 2 1
+ 1682 113 1 Fe 2 4 0 0 2 F s 5.853 0 2 2 2
+ 1683 113 1 Fe 3 3 2 -2 1 F dxy 4.792 0 2 2 3
+ 1684 113 1 Fe 4 3 2 -1 1 F dyz 4.792 0 2 2 4
+ 1685 113 1 Fe 5 3 2 0 1 F dz2 4.792 0 2 2 5
+ 1686 113 1 Fe 6 3 2 1 1 F dxz 4.792 0 2 2 6
+ 1687 113 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 2 2 7
+ 1688 113 1 Fe 8 3 2 -2 2 F dxy 2.235 0 2 2 8
+ 1689 113 1 Fe 9 3 2 -1 2 F dyz 2.235 0 2 2 9
+ 1690 113 1 Fe 10 3 2 0 2 F dz2 2.235 0 2 2 10
+ 1691 113 1 Fe 11 3 2 1 2 F dxz 2.235 0 2 2 11
+ 1692 113 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 2 2 12
+ 1693 113 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 2 2 13
+ 1694 113 1 Fe 14 4 1 0 1 T Ppz 6.001 0 2 2 14
+ 1695 113 1 Fe 15 4 1 1 1 T Ppx 6.001 0 2 2 15
+ 1696 114 1 Fe 1 4 0 0 1 F s 6.001 1 2 2 1
+ 1697 114 1 Fe 2 4 0 0 2 F s 5.853 1 2 2 2
+ 1698 114 1 Fe 3 3 2 -2 1 F dxy 4.792 1 2 2 3
+ 1699 114 1 Fe 4 3 2 -1 1 F dyz 4.792 1 2 2 4
+ 1700 114 1 Fe 5 3 2 0 1 F dz2 4.792 1 2 2 5
+ 1701 114 1 Fe 6 3 2 1 1 F dxz 4.792 1 2 2 6
+ 1702 114 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 2 2 7
+ 1703 114 1 Fe 8 3 2 -2 2 F dxy 2.235 1 2 2 8
+ 1704 114 1 Fe 9 3 2 -1 2 F dyz 2.235 1 2 2 9
+ 1705 114 1 Fe 10 3 2 0 2 F dz2 2.235 1 2 2 10
+ 1706 114 1 Fe 11 3 2 1 2 F dxz 2.235 1 2 2 11
+ 1707 114 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 2 2 12
+ 1708 114 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 2 2 13
+ 1709 114 1 Fe 14 4 1 0 1 T Ppz 6.001 1 2 2 14
+ 1710 114 1 Fe 15 4 1 1 1 T Ppx 6.001 1 2 2 15
+ 1711 115 1 Fe 1 4 0 0 1 F s 6.001 2 2 2 1
+ 1712 115 1 Fe 2 4 0 0 2 F s 5.853 2 2 2 2
+ 1713 115 1 Fe 3 3 2 -2 1 F dxy 4.792 2 2 2 3
+ 1714 115 1 Fe 4 3 2 -1 1 F dyz 4.792 2 2 2 4
+ 1715 115 1 Fe 5 3 2 0 1 F dz2 4.792 2 2 2 5
+ 1716 115 1 Fe 6 3 2 1 1 F dxz 4.792 2 2 2 6
+ 1717 115 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 2 2 7
+ 1718 115 1 Fe 8 3 2 -2 2 F dxy 2.235 2 2 2 8
+ 1719 115 1 Fe 9 3 2 -1 2 F dyz 2.235 2 2 2 9
+ 1720 115 1 Fe 10 3 2 0 2 F dz2 2.235 2 2 2 10
+ 1721 115 1 Fe 11 3 2 1 2 F dxz 2.235 2 2 2 11
+ 1722 115 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 2 2 12
+ 1723 115 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 2 2 13
+ 1724 115 1 Fe 14 4 1 0 1 T Ppz 6.001 2 2 2 14
+ 1725 115 1 Fe 15 4 1 1 1 T Ppx 6.001 2 2 2 15
+ 1726 116 1 Fe 1 4 0 0 1 F s 6.001 3 2 2 1
+ 1727 116 1 Fe 2 4 0 0 2 F s 5.853 3 2 2 2
+ 1728 116 1 Fe 3 3 2 -2 1 F dxy 4.792 3 2 2 3
+ 1729 116 1 Fe 4 3 2 -1 1 F dyz 4.792 3 2 2 4
+ 1730 116 1 Fe 5 3 2 0 1 F dz2 4.792 3 2 2 5
+ 1731 116 1 Fe 6 3 2 1 1 F dxz 4.792 3 2 2 6
+ 1732 116 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 2 2 7
+ 1733 116 1 Fe 8 3 2 -2 2 F dxy 2.235 3 2 2 8
+ 1734 116 1 Fe 9 3 2 -1 2 F dyz 2.235 3 2 2 9
+ 1735 116 1 Fe 10 3 2 0 2 F dz2 2.235 3 2 2 10
+ 1736 116 1 Fe 11 3 2 1 2 F dxz 2.235 3 2 2 11
+ 1737 116 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 2 2 12
+ 1738 116 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 2 2 13
+ 1739 116 1 Fe 14 4 1 0 1 T Ppz 6.001 3 2 2 14
+ 1740 116 1 Fe 15 4 1 1 1 T Ppx 6.001 3 2 2 15
+ 1741 117 1 Fe 1 4 0 0 1 F s 6.001 -3 2 2 1
+ 1742 117 1 Fe 2 4 0 0 2 F s 5.853 -3 2 2 2
+ 1743 117 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 2 2 3
+ 1744 117 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 2 2 4
+ 1745 117 1 Fe 5 3 2 0 1 F dz2 4.792 -3 2 2 5
+ 1746 117 1 Fe 6 3 2 1 1 F dxz 4.792 -3 2 2 6
+ 1747 117 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 2 2 7
+ 1748 117 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 2 2 8
+ 1749 117 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 2 2 9
+ 1750 117 1 Fe 10 3 2 0 2 F dz2 2.235 -3 2 2 10
+ 1751 117 1 Fe 11 3 2 1 2 F dxz 2.235 -3 2 2 11
+ 1752 117 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 2 2 12
+ 1753 117 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 2 2 13
+ 1754 117 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 2 2 14
+ 1755 117 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 2 2 15
+ 1756 118 1 Fe 1 4 0 0 1 F s 6.001 -2 2 2 1
+ 1757 118 1 Fe 2 4 0 0 2 F s 5.853 -2 2 2 2
+ 1758 118 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 2 2 3
+ 1759 118 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 2 2 4
+ 1760 118 1 Fe 5 3 2 0 1 F dz2 4.792 -2 2 2 5
+ 1761 118 1 Fe 6 3 2 1 1 F dxz 4.792 -2 2 2 6
+ 1762 118 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 2 2 7
+ 1763 118 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 2 2 8
+ 1764 118 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 2 2 9
+ 1765 118 1 Fe 10 3 2 0 2 F dz2 2.235 -2 2 2 10
+ 1766 118 1 Fe 11 3 2 1 2 F dxz 2.235 -2 2 2 11
+ 1767 118 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 2 2 12
+ 1768 118 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 2 2 13
+ 1769 118 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 2 2 14
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+ 1771 119 1 Fe 1 4 0 0 1 F s 6.001 -1 2 2 1
+ 1772 119 1 Fe 2 4 0 0 2 F s 5.853 -1 2 2 2
+ 1773 119 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 2 2 3
+ 1774 119 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 2 2 4
+ 1775 119 1 Fe 5 3 2 0 1 F dz2 4.792 -1 2 2 5
+ 1776 119 1 Fe 6 3 2 1 1 F dxz 4.792 -1 2 2 6
+ 1777 119 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 2 2 7
+ 1778 119 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 2 2 8
+ 1779 119 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 2 2 9
+ 1780 119 1 Fe 10 3 2 0 2 F dz2 2.235 -1 2 2 10
+ 1781 119 1 Fe 11 3 2 1 2 F dxz 2.235 -1 2 2 11
+ 1782 119 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 2 2 12
+ 1783 119 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 2 2 13
+ 1784 119 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 2 2 14
+ 1785 119 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 2 2 15
+ 1786 120 1 Fe 1 4 0 0 1 F s 6.001 0 3 2 1
+ 1787 120 1 Fe 2 4 0 0 2 F s 5.853 0 3 2 2
+ 1788 120 1 Fe 3 3 2 -2 1 F dxy 4.792 0 3 2 3
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+ 1790 120 1 Fe 5 3 2 0 1 F dz2 4.792 0 3 2 5
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+ 1792 120 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 3 2 7
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+ 1795 120 1 Fe 10 3 2 0 2 F dz2 2.235 0 3 2 10
+ 1796 120 1 Fe 11 3 2 1 2 F dxz 2.235 0 3 2 11
+ 1797 120 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 3 2 12
+ 1798 120 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 3 2 13
+ 1799 120 1 Fe 14 4 1 0 1 T Ppz 6.001 0 3 2 14
+ 1800 120 1 Fe 15 4 1 1 1 T Ppx 6.001 0 3 2 15
+ 1801 121 1 Fe 1 4 0 0 1 F s 6.001 1 3 2 1
+ 1802 121 1 Fe 2 4 0 0 2 F s 5.853 1 3 2 2
+ 1803 121 1 Fe 3 3 2 -2 1 F dxy 4.792 1 3 2 3
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+ 1805 121 1 Fe 5 3 2 0 1 F dz2 4.792 1 3 2 5
+ 1806 121 1 Fe 6 3 2 1 1 F dxz 4.792 1 3 2 6
+ 1807 121 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 3 2 7
+ 1808 121 1 Fe 8 3 2 -2 2 F dxy 2.235 1 3 2 8
+ 1809 121 1 Fe 9 3 2 -1 2 F dyz 2.235 1 3 2 9
+ 1810 121 1 Fe 10 3 2 0 2 F dz2 2.235 1 3 2 10
+ 1811 121 1 Fe 11 3 2 1 2 F dxz 2.235 1 3 2 11
+ 1812 121 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 3 2 12
+ 1813 121 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 3 2 13
+ 1814 121 1 Fe 14 4 1 0 1 T Ppz 6.001 1 3 2 14
+ 1815 121 1 Fe 15 4 1 1 1 T Ppx 6.001 1 3 2 15
+ 1816 122 1 Fe 1 4 0 0 1 F s 6.001 2 3 2 1
+ 1817 122 1 Fe 2 4 0 0 2 F s 5.853 2 3 2 2
+ 1818 122 1 Fe 3 3 2 -2 1 F dxy 4.792 2 3 2 3
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+ 1820 122 1 Fe 5 3 2 0 1 F dz2 4.792 2 3 2 5
+ 1821 122 1 Fe 6 3 2 1 1 F dxz 4.792 2 3 2 6
+ 1822 122 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 3 2 7
+ 1823 122 1 Fe 8 3 2 -2 2 F dxy 2.235 2 3 2 8
+ 1824 122 1 Fe 9 3 2 -1 2 F dyz 2.235 2 3 2 9
+ 1825 122 1 Fe 10 3 2 0 2 F dz2 2.235 2 3 2 10
+ 1826 122 1 Fe 11 3 2 1 2 F dxz 2.235 2 3 2 11
+ 1827 122 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 3 2 12
+ 1828 122 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 3 2 13
+ 1829 122 1 Fe 14 4 1 0 1 T Ppz 6.001 2 3 2 14
+ 1830 122 1 Fe 15 4 1 1 1 T Ppx 6.001 2 3 2 15
+ 1831 123 1 Fe 1 4 0 0 1 F s 6.001 3 3 2 1
+ 1832 123 1 Fe 2 4 0 0 2 F s 5.853 3 3 2 2
+ 1833 123 1 Fe 3 3 2 -2 1 F dxy 4.792 3 3 2 3
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+ 1835 123 1 Fe 5 3 2 0 1 F dz2 4.792 3 3 2 5
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+ 1838 123 1 Fe 8 3 2 -2 2 F dxy 2.235 3 3 2 8
+ 1839 123 1 Fe 9 3 2 -1 2 F dyz 2.235 3 3 2 9
+ 1840 123 1 Fe 10 3 2 0 2 F dz2 2.235 3 3 2 10
+ 1841 123 1 Fe 11 3 2 1 2 F dxz 2.235 3 3 2 11
+ 1842 123 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 3 2 12
+ 1843 123 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 3 2 13
+ 1844 123 1 Fe 14 4 1 0 1 T Ppz 6.001 3 3 2 14
+ 1845 123 1 Fe 15 4 1 1 1 T Ppx 6.001 3 3 2 15
+ 1846 124 1 Fe 1 4 0 0 1 F s 6.001 -3 3 2 1
+ 1847 124 1 Fe 2 4 0 0 2 F s 5.853 -3 3 2 2
+ 1848 124 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 3 2 3
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+ 1850 124 1 Fe 5 3 2 0 1 F dz2 4.792 -3 3 2 5
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+ 1858 124 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 3 2 13
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+ 1860 124 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 3 2 15
+ 1861 125 1 Fe 1 4 0 0 1 F s 6.001 -2 3 2 1
+ 1862 125 1 Fe 2 4 0 0 2 F s 5.853 -2 3 2 2
+ 1863 125 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 3 2 3
+ 1864 125 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 3 2 4
+ 1865 125 1 Fe 5 3 2 0 1 F dz2 4.792 -2 3 2 5
+ 1866 125 1 Fe 6 3 2 1 1 F dxz 4.792 -2 3 2 6
+ 1867 125 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 3 2 7
+ 1868 125 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 3 2 8
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+ 1870 125 1 Fe 10 3 2 0 2 F dz2 2.235 -2 3 2 10
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+ 1872 125 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 3 2 12
+ 1873 125 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 3 2 13
+ 1874 125 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 3 2 14
+ 1875 125 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 3 2 15
+ 1876 126 1 Fe 1 4 0 0 1 F s 6.001 -1 3 2 1
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+ 1880 126 1 Fe 5 3 2 0 1 F dz2 4.792 -1 3 2 5
+ 1881 126 1 Fe 6 3 2 1 1 F dxz 4.792 -1 3 2 6
+ 1882 126 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 3 2 7
+ 1883 126 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 3 2 8
+ 1884 126 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 3 2 9
+ 1885 126 1 Fe 10 3 2 0 2 F dz2 2.235 -1 3 2 10
+ 1886 126 1 Fe 11 3 2 1 2 F dxz 2.235 -1 3 2 11
+ 1887 126 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 3 2 12
+ 1888 126 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 3 2 13
+ 1889 126 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 3 2 14
+ 1890 126 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 3 2 15
+ 1891 127 1 Fe 1 4 0 0 1 F s 6.001 0 -3 2 1
+ 1892 127 1 Fe 2 4 0 0 2 F s 5.853 0 -3 2 2
+ 1893 127 1 Fe 3 3 2 -2 1 F dxy 4.792 0 -3 2 3
+ 1894 127 1 Fe 4 3 2 -1 1 F dyz 4.792 0 -3 2 4
+ 1895 127 1 Fe 5 3 2 0 1 F dz2 4.792 0 -3 2 5
+ 1896 127 1 Fe 6 3 2 1 1 F dxz 4.792 0 -3 2 6
+ 1897 127 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 -3 2 7
+ 1898 127 1 Fe 8 3 2 -2 2 F dxy 2.235 0 -3 2 8
+ 1899 127 1 Fe 9 3 2 -1 2 F dyz 2.235 0 -3 2 9
+ 1900 127 1 Fe 10 3 2 0 2 F dz2 2.235 0 -3 2 10
+ 1901 127 1 Fe 11 3 2 1 2 F dxz 2.235 0 -3 2 11
+ 1902 127 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 -3 2 12
+ 1903 127 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 -3 2 13
+ 1904 127 1 Fe 14 4 1 0 1 T Ppz 6.001 0 -3 2 14
+ 1905 127 1 Fe 15 4 1 1 1 T Ppx 6.001 0 -3 2 15
+ 1906 128 1 Fe 1 4 0 0 1 F s 6.001 1 -3 2 1
+ 1907 128 1 Fe 2 4 0 0 2 F s 5.853 1 -3 2 2
+ 1908 128 1 Fe 3 3 2 -2 1 F dxy 4.792 1 -3 2 3
+ 1909 128 1 Fe 4 3 2 -1 1 F dyz 4.792 1 -3 2 4
+ 1910 128 1 Fe 5 3 2 0 1 F dz2 4.792 1 -3 2 5
+ 1911 128 1 Fe 6 3 2 1 1 F dxz 4.792 1 -3 2 6
+ 1912 128 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 -3 2 7
+ 1913 128 1 Fe 8 3 2 -2 2 F dxy 2.235 1 -3 2 8
+ 1914 128 1 Fe 9 3 2 -1 2 F dyz 2.235 1 -3 2 9
+ 1915 128 1 Fe 10 3 2 0 2 F dz2 2.235 1 -3 2 10
+ 1916 128 1 Fe 11 3 2 1 2 F dxz 2.235 1 -3 2 11
+ 1917 128 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 -3 2 12
+ 1918 128 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 -3 2 13
+ 1919 128 1 Fe 14 4 1 0 1 T Ppz 6.001 1 -3 2 14
+ 1920 128 1 Fe 15 4 1 1 1 T Ppx 6.001 1 -3 2 15
+ 1921 129 1 Fe 1 4 0 0 1 F s 6.001 2 -3 2 1
+ 1922 129 1 Fe 2 4 0 0 2 F s 5.853 2 -3 2 2
+ 1923 129 1 Fe 3 3 2 -2 1 F dxy 4.792 2 -3 2 3
+ 1924 129 1 Fe 4 3 2 -1 1 F dyz 4.792 2 -3 2 4
+ 1925 129 1 Fe 5 3 2 0 1 F dz2 4.792 2 -3 2 5
+ 1926 129 1 Fe 6 3 2 1 1 F dxz 4.792 2 -3 2 6
+ 1927 129 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 -3 2 7
+ 1928 129 1 Fe 8 3 2 -2 2 F dxy 2.235 2 -3 2 8
+ 1929 129 1 Fe 9 3 2 -1 2 F dyz 2.235 2 -3 2 9
+ 1930 129 1 Fe 10 3 2 0 2 F dz2 2.235 2 -3 2 10
+ 1931 129 1 Fe 11 3 2 1 2 F dxz 2.235 2 -3 2 11
+ 1932 129 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 -3 2 12
+ 1933 129 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 -3 2 13
+ 1934 129 1 Fe 14 4 1 0 1 T Ppz 6.001 2 -3 2 14
+ 1935 129 1 Fe 15 4 1 1 1 T Ppx 6.001 2 -3 2 15
+ 1936 130 1 Fe 1 4 0 0 1 F s 6.001 3 -3 2 1
+ 1937 130 1 Fe 2 4 0 0 2 F s 5.853 3 -3 2 2
+ 1938 130 1 Fe 3 3 2 -2 1 F dxy 4.792 3 -3 2 3
+ 1939 130 1 Fe 4 3 2 -1 1 F dyz 4.792 3 -3 2 4
+ 1940 130 1 Fe 5 3 2 0 1 F dz2 4.792 3 -3 2 5
+ 1941 130 1 Fe 6 3 2 1 1 F dxz 4.792 3 -3 2 6
+ 1942 130 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 -3 2 7
+ 1943 130 1 Fe 8 3 2 -2 2 F dxy 2.235 3 -3 2 8
+ 1944 130 1 Fe 9 3 2 -1 2 F dyz 2.235 3 -3 2 9
+ 1945 130 1 Fe 10 3 2 0 2 F dz2 2.235 3 -3 2 10
+ 1946 130 1 Fe 11 3 2 1 2 F dxz 2.235 3 -3 2 11
+ 1947 130 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 -3 2 12
+ 1948 130 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 -3 2 13
+ 1949 130 1 Fe 14 4 1 0 1 T Ppz 6.001 3 -3 2 14
+ 1950 130 1 Fe 15 4 1 1 1 T Ppx 6.001 3 -3 2 15
+ 1951 131 1 Fe 1 4 0 0 1 F s 6.001 -3 -3 2 1
+ 1952 131 1 Fe 2 4 0 0 2 F s 5.853 -3 -3 2 2
+ 1953 131 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 -3 2 3
+ 1954 131 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 -3 2 4
+ 1955 131 1 Fe 5 3 2 0 1 F dz2 4.792 -3 -3 2 5
+ 1956 131 1 Fe 6 3 2 1 1 F dxz 4.792 -3 -3 2 6
+ 1957 131 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 -3 2 7
+ 1958 131 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 -3 2 8
+ 1959 131 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 -3 2 9
+ 1960 131 1 Fe 10 3 2 0 2 F dz2 2.235 -3 -3 2 10
+ 1961 131 1 Fe 11 3 2 1 2 F dxz 2.235 -3 -3 2 11
+ 1962 131 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 -3 2 12
+ 1963 131 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 -3 2 13
+ 1964 131 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 -3 2 14
+ 1965 131 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 -3 2 15
+ 1966 132 1 Fe 1 4 0 0 1 F s 6.001 -2 -3 2 1
+ 1967 132 1 Fe 2 4 0 0 2 F s 5.853 -2 -3 2 2
+ 1968 132 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 -3 2 3
+ 1969 132 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 -3 2 4
+ 1970 132 1 Fe 5 3 2 0 1 F dz2 4.792 -2 -3 2 5
+ 1971 132 1 Fe 6 3 2 1 1 F dxz 4.792 -2 -3 2 6
+ 1972 132 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 -3 2 7
+ 1973 132 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 -3 2 8
+ 1974 132 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 -3 2 9
+ 1975 132 1 Fe 10 3 2 0 2 F dz2 2.235 -2 -3 2 10
+ 1976 132 1 Fe 11 3 2 1 2 F dxz 2.235 -2 -3 2 11
+ 1977 132 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 -3 2 12
+ 1978 132 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 -3 2 13
+ 1979 132 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 -3 2 14
+ 1980 132 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 -3 2 15
+ 1981 133 1 Fe 1 4 0 0 1 F s 6.001 -1 -3 2 1
+ 1982 133 1 Fe 2 4 0 0 2 F s 5.853 -1 -3 2 2
+ 1983 133 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 -3 2 3
+ 1984 133 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 -3 2 4
+ 1985 133 1 Fe 5 3 2 0 1 F dz2 4.792 -1 -3 2 5
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+ 1990 133 1 Fe 10 3 2 0 2 F dz2 2.235 -1 -3 2 10
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+ 1992 133 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 -3 2 12
+ 1993 133 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 -3 2 13
+ 1994 133 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 -3 2 14
+ 1995 133 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 -3 2 15
+ 1996 134 1 Fe 1 4 0 0 1 F s 6.001 0 -2 2 1
+ 1997 134 1 Fe 2 4 0 0 2 F s 5.853 0 -2 2 2
+ 1998 134 1 Fe 3 3 2 -2 1 F dxy 4.792 0 -2 2 3
+ 1999 134 1 Fe 4 3 2 -1 1 F dyz 4.792 0 -2 2 4
+ 2000 134 1 Fe 5 3 2 0 1 F dz2 4.792 0 -2 2 5
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+ 2002 134 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 -2 2 7
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+ 2004 134 1 Fe 9 3 2 -1 2 F dyz 2.235 0 -2 2 9
+ 2005 134 1 Fe 10 3 2 0 2 F dz2 2.235 0 -2 2 10
+ 2006 134 1 Fe 11 3 2 1 2 F dxz 2.235 0 -2 2 11
+ 2007 134 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 -2 2 12
+ 2008 134 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 -2 2 13
+ 2009 134 1 Fe 14 4 1 0 1 T Ppz 6.001 0 -2 2 14
+ 2010 134 1 Fe 15 4 1 1 1 T Ppx 6.001 0 -2 2 15
+ 2011 135 1 Fe 1 4 0 0 1 F s 6.001 1 -2 2 1
+ 2012 135 1 Fe 2 4 0 0 2 F s 5.853 1 -2 2 2
+ 2013 135 1 Fe 3 3 2 -2 1 F dxy 4.792 1 -2 2 3
+ 2014 135 1 Fe 4 3 2 -1 1 F dyz 4.792 1 -2 2 4
+ 2015 135 1 Fe 5 3 2 0 1 F dz2 4.792 1 -2 2 5
+ 2016 135 1 Fe 6 3 2 1 1 F dxz 4.792 1 -2 2 6
+ 2017 135 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 -2 2 7
+ 2018 135 1 Fe 8 3 2 -2 2 F dxy 2.235 1 -2 2 8
+ 2019 135 1 Fe 9 3 2 -1 2 F dyz 2.235 1 -2 2 9
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+ 4843 323 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 -3 -1 13
+ 4844 323 1 Fe 14 4 1 0 1 T Ppz 6.001 0 -3 -1 14
+ 4845 323 1 Fe 15 4 1 1 1 T Ppx 6.001 0 -3 -1 15
+ 4846 324 1 Fe 1 4 0 0 1 F s 6.001 1 -3 -1 1
+ 4847 324 1 Fe 2 4 0 0 2 F s 5.853 1 -3 -1 2
+ 4848 324 1 Fe 3 3 2 -2 1 F dxy 4.792 1 -3 -1 3
+ 4849 324 1 Fe 4 3 2 -1 1 F dyz 4.792 1 -3 -1 4
+ 4850 324 1 Fe 5 3 2 0 1 F dz2 4.792 1 -3 -1 5
+ 4851 324 1 Fe 6 3 2 1 1 F dxz 4.792 1 -3 -1 6
+ 4852 324 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 -3 -1 7
+ 4853 324 1 Fe 8 3 2 -2 2 F dxy 2.235 1 -3 -1 8
+ 4854 324 1 Fe 9 3 2 -1 2 F dyz 2.235 1 -3 -1 9
+ 4855 324 1 Fe 10 3 2 0 2 F dz2 2.235 1 -3 -1 10
+ 4856 324 1 Fe 11 3 2 1 2 F dxz 2.235 1 -3 -1 11
+ 4857 324 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 -3 -1 12
+ 4858 324 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 -3 -1 13
+ 4859 324 1 Fe 14 4 1 0 1 T Ppz 6.001 1 -3 -1 14
+ 4860 324 1 Fe 15 4 1 1 1 T Ppx 6.001 1 -3 -1 15
+ 4861 325 1 Fe 1 4 0 0 1 F s 6.001 2 -3 -1 1
+ 4862 325 1 Fe 2 4 0 0 2 F s 5.853 2 -3 -1 2
+ 4863 325 1 Fe 3 3 2 -2 1 F dxy 4.792 2 -3 -1 3
+ 4864 325 1 Fe 4 3 2 -1 1 F dyz 4.792 2 -3 -1 4
+ 4865 325 1 Fe 5 3 2 0 1 F dz2 4.792 2 -3 -1 5
+ 4866 325 1 Fe 6 3 2 1 1 F dxz 4.792 2 -3 -1 6
+ 4867 325 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 -3 -1 7
+ 4868 325 1 Fe 8 3 2 -2 2 F dxy 2.235 2 -3 -1 8
+ 4869 325 1 Fe 9 3 2 -1 2 F dyz 2.235 2 -3 -1 9
+ 4870 325 1 Fe 10 3 2 0 2 F dz2 2.235 2 -3 -1 10
+ 4871 325 1 Fe 11 3 2 1 2 F dxz 2.235 2 -3 -1 11
+ 4872 325 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 -3 -1 12
+ 4873 325 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 -3 -1 13
+ 4874 325 1 Fe 14 4 1 0 1 T Ppz 6.001 2 -3 -1 14
+ 4875 325 1 Fe 15 4 1 1 1 T Ppx 6.001 2 -3 -1 15
+ 4876 326 1 Fe 1 4 0 0 1 F s 6.001 3 -3 -1 1
+ 4877 326 1 Fe 2 4 0 0 2 F s 5.853 3 -3 -1 2
+ 4878 326 1 Fe 3 3 2 -2 1 F dxy 4.792 3 -3 -1 3
+ 4879 326 1 Fe 4 3 2 -1 1 F dyz 4.792 3 -3 -1 4
+ 4880 326 1 Fe 5 3 2 0 1 F dz2 4.792 3 -3 -1 5
+ 4881 326 1 Fe 6 3 2 1 1 F dxz 4.792 3 -3 -1 6
+ 4882 326 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 -3 -1 7
+ 4883 326 1 Fe 8 3 2 -2 2 F dxy 2.235 3 -3 -1 8
+ 4884 326 1 Fe 9 3 2 -1 2 F dyz 2.235 3 -3 -1 9
+ 4885 326 1 Fe 10 3 2 0 2 F dz2 2.235 3 -3 -1 10
+ 4886 326 1 Fe 11 3 2 1 2 F dxz 2.235 3 -3 -1 11
+ 4887 326 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 -3 -1 12
+ 4888 326 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 -3 -1 13
+ 4889 326 1 Fe 14 4 1 0 1 T Ppz 6.001 3 -3 -1 14
+ 4890 326 1 Fe 15 4 1 1 1 T Ppx 6.001 3 -3 -1 15
+ 4891 327 1 Fe 1 4 0 0 1 F s 6.001 -3 -3 -1 1
+ 4892 327 1 Fe 2 4 0 0 2 F s 5.853 -3 -3 -1 2
+ 4893 327 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 -3 -1 3
+ 4894 327 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 -3 -1 4
+ 4895 327 1 Fe 5 3 2 0 1 F dz2 4.792 -3 -3 -1 5
+ 4896 327 1 Fe 6 3 2 1 1 F dxz 4.792 -3 -3 -1 6
+ 4897 327 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 -3 -1 7
+ 4898 327 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 -3 -1 8
+ 4899 327 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 -3 -1 9
+ 4900 327 1 Fe 10 3 2 0 2 F dz2 2.235 -3 -3 -1 10
+ 4901 327 1 Fe 11 3 2 1 2 F dxz 2.235 -3 -3 -1 11
+ 4902 327 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 -3 -1 12
+ 4903 327 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 -3 -1 13
+ 4904 327 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 -3 -1 14
+ 4905 327 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 -3 -1 15
+ 4906 328 1 Fe 1 4 0 0 1 F s 6.001 -2 -3 -1 1
+ 4907 328 1 Fe 2 4 0 0 2 F s 5.853 -2 -3 -1 2
+ 4908 328 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 -3 -1 3
+ 4909 328 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 -3 -1 4
+ 4910 328 1 Fe 5 3 2 0 1 F dz2 4.792 -2 -3 -1 5
+ 4911 328 1 Fe 6 3 2 1 1 F dxz 4.792 -2 -3 -1 6
+ 4912 328 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 -3 -1 7
+ 4913 328 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 -3 -1 8
+ 4914 328 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 -3 -1 9
+ 4915 328 1 Fe 10 3 2 0 2 F dz2 2.235 -2 -3 -1 10
+ 4916 328 1 Fe 11 3 2 1 2 F dxz 2.235 -2 -3 -1 11
+ 4917 328 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 -3 -1 12
+ 4918 328 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 -3 -1 13
+ 4919 328 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 -3 -1 14
+ 4920 328 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 -3 -1 15
+ 4921 329 1 Fe 1 4 0 0 1 F s 6.001 -1 -3 -1 1
+ 4922 329 1 Fe 2 4 0 0 2 F s 5.853 -1 -3 -1 2
+ 4923 329 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 -3 -1 3
+ 4924 329 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 -3 -1 4
+ 4925 329 1 Fe 5 3 2 0 1 F dz2 4.792 -1 -3 -1 5
+ 4926 329 1 Fe 6 3 2 1 1 F dxz 4.792 -1 -3 -1 6
+ 4927 329 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 -3 -1 7
+ 4928 329 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 -3 -1 8
+ 4929 329 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 -3 -1 9
+ 4930 329 1 Fe 10 3 2 0 2 F dz2 2.235 -1 -3 -1 10
+ 4931 329 1 Fe 11 3 2 1 2 F dxz 2.235 -1 -3 -1 11
+ 4932 329 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 -3 -1 12
+ 4933 329 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 -3 -1 13
+ 4934 329 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 -3 -1 14
+ 4935 329 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 -3 -1 15
+ 4936 330 1 Fe 1 4 0 0 1 F s 6.001 0 -2 -1 1
+ 4937 330 1 Fe 2 4 0 0 2 F s 5.853 0 -2 -1 2
+ 4938 330 1 Fe 3 3 2 -2 1 F dxy 4.792 0 -2 -1 3
+ 4939 330 1 Fe 4 3 2 -1 1 F dyz 4.792 0 -2 -1 4
+ 4940 330 1 Fe 5 3 2 0 1 F dz2 4.792 0 -2 -1 5
+ 4941 330 1 Fe 6 3 2 1 1 F dxz 4.792 0 -2 -1 6
+ 4942 330 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 -2 -1 7
+ 4943 330 1 Fe 8 3 2 -2 2 F dxy 2.235 0 -2 -1 8
+ 4944 330 1 Fe 9 3 2 -1 2 F dyz 2.235 0 -2 -1 9
+ 4945 330 1 Fe 10 3 2 0 2 F dz2 2.235 0 -2 -1 10
+ 4946 330 1 Fe 11 3 2 1 2 F dxz 2.235 0 -2 -1 11
+ 4947 330 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 -2 -1 12
+ 4948 330 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 -2 -1 13
+ 4949 330 1 Fe 14 4 1 0 1 T Ppz 6.001 0 -2 -1 14
+ 4950 330 1 Fe 15 4 1 1 1 T Ppx 6.001 0 -2 -1 15
+ 4951 331 1 Fe 1 4 0 0 1 F s 6.001 1 -2 -1 1
+ 4952 331 1 Fe 2 4 0 0 2 F s 5.853 1 -2 -1 2
+ 4953 331 1 Fe 3 3 2 -2 1 F dxy 4.792 1 -2 -1 3
+ 4954 331 1 Fe 4 3 2 -1 1 F dyz 4.792 1 -2 -1 4
+ 4955 331 1 Fe 5 3 2 0 1 F dz2 4.792 1 -2 -1 5
+ 4956 331 1 Fe 6 3 2 1 1 F dxz 4.792 1 -2 -1 6
+ 4957 331 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 -2 -1 7
+ 4958 331 1 Fe 8 3 2 -2 2 F dxy 2.235 1 -2 -1 8
+ 4959 331 1 Fe 9 3 2 -1 2 F dyz 2.235 1 -2 -1 9
+ 4960 331 1 Fe 10 3 2 0 2 F dz2 2.235 1 -2 -1 10
+ 4961 331 1 Fe 11 3 2 1 2 F dxz 2.235 1 -2 -1 11
+ 4962 331 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 -2 -1 12
+ 4963 331 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 -2 -1 13
+ 4964 331 1 Fe 14 4 1 0 1 T Ppz 6.001 1 -2 -1 14
+ 4965 331 1 Fe 15 4 1 1 1 T Ppx 6.001 1 -2 -1 15
+ 4966 332 1 Fe 1 4 0 0 1 F s 6.001 2 -2 -1 1
+ 4967 332 1 Fe 2 4 0 0 2 F s 5.853 2 -2 -1 2
+ 4968 332 1 Fe 3 3 2 -2 1 F dxy 4.792 2 -2 -1 3
+ 4969 332 1 Fe 4 3 2 -1 1 F dyz 4.792 2 -2 -1 4
+ 4970 332 1 Fe 5 3 2 0 1 F dz2 4.792 2 -2 -1 5
+ 4971 332 1 Fe 6 3 2 1 1 F dxz 4.792 2 -2 -1 6
+ 4972 332 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 -2 -1 7
+ 4973 332 1 Fe 8 3 2 -2 2 F dxy 2.235 2 -2 -1 8
+ 4974 332 1 Fe 9 3 2 -1 2 F dyz 2.235 2 -2 -1 9
+ 4975 332 1 Fe 10 3 2 0 2 F dz2 2.235 2 -2 -1 10
+ 4976 332 1 Fe 11 3 2 1 2 F dxz 2.235 2 -2 -1 11
+ 4977 332 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 -2 -1 12
+ 4978 332 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 -2 -1 13
+ 4979 332 1 Fe 14 4 1 0 1 T Ppz 6.001 2 -2 -1 14
+ 4980 332 1 Fe 15 4 1 1 1 T Ppx 6.001 2 -2 -1 15
+ 4981 333 1 Fe 1 4 0 0 1 F s 6.001 3 -2 -1 1
+ 4982 333 1 Fe 2 4 0 0 2 F s 5.853 3 -2 -1 2
+ 4983 333 1 Fe 3 3 2 -2 1 F dxy 4.792 3 -2 -1 3
+ 4984 333 1 Fe 4 3 2 -1 1 F dyz 4.792 3 -2 -1 4
+ 4985 333 1 Fe 5 3 2 0 1 F dz2 4.792 3 -2 -1 5
+ 4986 333 1 Fe 6 3 2 1 1 F dxz 4.792 3 -2 -1 6
+ 4987 333 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 -2 -1 7
+ 4988 333 1 Fe 8 3 2 -2 2 F dxy 2.235 3 -2 -1 8
+ 4989 333 1 Fe 9 3 2 -1 2 F dyz 2.235 3 -2 -1 9
+ 4990 333 1 Fe 10 3 2 0 2 F dz2 2.235 3 -2 -1 10
+ 4991 333 1 Fe 11 3 2 1 2 F dxz 2.235 3 -2 -1 11
+ 4992 333 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 -2 -1 12
+ 4993 333 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 -2 -1 13
+ 4994 333 1 Fe 14 4 1 0 1 T Ppz 6.001 3 -2 -1 14
+ 4995 333 1 Fe 15 4 1 1 1 T Ppx 6.001 3 -2 -1 15
+ 4996 334 1 Fe 1 4 0 0 1 F s 6.001 -3 -2 -1 1
+ 4997 334 1 Fe 2 4 0 0 2 F s 5.853 -3 -2 -1 2
+ 4998 334 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 -2 -1 3
+ 4999 334 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 -2 -1 4
+ 5000 334 1 Fe 5 3 2 0 1 F dz2 4.792 -3 -2 -1 5
+ 5001 334 1 Fe 6 3 2 1 1 F dxz 4.792 -3 -2 -1 6
+ 5002 334 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 -2 -1 7
+ 5003 334 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 -2 -1 8
+ 5004 334 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 -2 -1 9
+ 5005 334 1 Fe 10 3 2 0 2 F dz2 2.235 -3 -2 -1 10
+ 5006 334 1 Fe 11 3 2 1 2 F dxz 2.235 -3 -2 -1 11
+ 5007 334 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 -2 -1 12
+ 5008 334 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 -2 -1 13
+ 5009 334 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 -2 -1 14
+ 5010 334 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 -2 -1 15
+ 5011 335 1 Fe 1 4 0 0 1 F s 6.001 -2 -2 -1 1
+ 5012 335 1 Fe 2 4 0 0 2 F s 5.853 -2 -2 -1 2
+ 5013 335 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 -2 -1 3
+ 5014 335 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 -2 -1 4
+ 5015 335 1 Fe 5 3 2 0 1 F dz2 4.792 -2 -2 -1 5
+ 5016 335 1 Fe 6 3 2 1 1 F dxz 4.792 -2 -2 -1 6
+ 5017 335 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 -2 -1 7
+ 5018 335 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 -2 -1 8
+ 5019 335 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 -2 -1 9
+ 5020 335 1 Fe 10 3 2 0 2 F dz2 2.235 -2 -2 -1 10
+ 5021 335 1 Fe 11 3 2 1 2 F dxz 2.235 -2 -2 -1 11
+ 5022 335 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 -2 -1 12
+ 5023 335 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 -2 -1 13
+ 5024 335 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 -2 -1 14
+ 5025 335 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 -2 -1 15
+ 5026 336 1 Fe 1 4 0 0 1 F s 6.001 -1 -2 -1 1
+ 5027 336 1 Fe 2 4 0 0 2 F s 5.853 -1 -2 -1 2
+ 5028 336 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 -2 -1 3
+ 5029 336 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 -2 -1 4
+ 5030 336 1 Fe 5 3 2 0 1 F dz2 4.792 -1 -2 -1 5
+ 5031 336 1 Fe 6 3 2 1 1 F dxz 4.792 -1 -2 -1 6
+ 5032 336 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 -2 -1 7
+ 5033 336 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 -2 -1 8
+ 5034 336 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 -2 -1 9
+ 5035 336 1 Fe 10 3 2 0 2 F dz2 2.235 -1 -2 -1 10
+ 5036 336 1 Fe 11 3 2 1 2 F dxz 2.235 -1 -2 -1 11
+ 5037 336 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 -2 -1 12
+ 5038 336 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 -2 -1 13
+ 5039 336 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 -2 -1 14
+ 5040 336 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 -2 -1 15
+ 5041 337 1 Fe 1 4 0 0 1 F s 6.001 0 -1 -1 1
+ 5042 337 1 Fe 2 4 0 0 2 F s 5.853 0 -1 -1 2
+ 5043 337 1 Fe 3 3 2 -2 1 F dxy 4.792 0 -1 -1 3
+ 5044 337 1 Fe 4 3 2 -1 1 F dyz 4.792 0 -1 -1 4
+ 5045 337 1 Fe 5 3 2 0 1 F dz2 4.792 0 -1 -1 5
+ 5046 337 1 Fe 6 3 2 1 1 F dxz 4.792 0 -1 -1 6
+ 5047 337 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 -1 -1 7
+ 5048 337 1 Fe 8 3 2 -2 2 F dxy 2.235 0 -1 -1 8
+ 5049 337 1 Fe 9 3 2 -1 2 F dyz 2.235 0 -1 -1 9
+ 5050 337 1 Fe 10 3 2 0 2 F dz2 2.235 0 -1 -1 10
+ 5051 337 1 Fe 11 3 2 1 2 F dxz 2.235 0 -1 -1 11
+ 5052 337 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 -1 -1 12
+ 5053 337 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 -1 -1 13
+ 5054 337 1 Fe 14 4 1 0 1 T Ppz 6.001 0 -1 -1 14
+ 5055 337 1 Fe 15 4 1 1 1 T Ppx 6.001 0 -1 -1 15
+ 5056 338 1 Fe 1 4 0 0 1 F s 6.001 1 -1 -1 1
+ 5057 338 1 Fe 2 4 0 0 2 F s 5.853 1 -1 -1 2
+ 5058 338 1 Fe 3 3 2 -2 1 F dxy 4.792 1 -1 -1 3
+ 5059 338 1 Fe 4 3 2 -1 1 F dyz 4.792 1 -1 -1 4
+ 5060 338 1 Fe 5 3 2 0 1 F dz2 4.792 1 -1 -1 5
+ 5061 338 1 Fe 6 3 2 1 1 F dxz 4.792 1 -1 -1 6
+ 5062 338 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 -1 -1 7
+ 5063 338 1 Fe 8 3 2 -2 2 F dxy 2.235 1 -1 -1 8
+ 5064 338 1 Fe 9 3 2 -1 2 F dyz 2.235 1 -1 -1 9
+ 5065 338 1 Fe 10 3 2 0 2 F dz2 2.235 1 -1 -1 10
+ 5066 338 1 Fe 11 3 2 1 2 F dxz 2.235 1 -1 -1 11
+ 5067 338 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 -1 -1 12
+ 5068 338 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 -1 -1 13
+ 5069 338 1 Fe 14 4 1 0 1 T Ppz 6.001 1 -1 -1 14
+ 5070 338 1 Fe 15 4 1 1 1 T Ppx 6.001 1 -1 -1 15
+ 5071 339 1 Fe 1 4 0 0 1 F s 6.001 2 -1 -1 1
+ 5072 339 1 Fe 2 4 0 0 2 F s 5.853 2 -1 -1 2
+ 5073 339 1 Fe 3 3 2 -2 1 F dxy 4.792 2 -1 -1 3
+ 5074 339 1 Fe 4 3 2 -1 1 F dyz 4.792 2 -1 -1 4
+ 5075 339 1 Fe 5 3 2 0 1 F dz2 4.792 2 -1 -1 5
+ 5076 339 1 Fe 6 3 2 1 1 F dxz 4.792 2 -1 -1 6
+ 5077 339 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 -1 -1 7
+ 5078 339 1 Fe 8 3 2 -2 2 F dxy 2.235 2 -1 -1 8
+ 5079 339 1 Fe 9 3 2 -1 2 F dyz 2.235 2 -1 -1 9
+ 5080 339 1 Fe 10 3 2 0 2 F dz2 2.235 2 -1 -1 10
+ 5081 339 1 Fe 11 3 2 1 2 F dxz 2.235 2 -1 -1 11
+ 5082 339 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 -1 -1 12
+ 5083 339 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 -1 -1 13
+ 5084 339 1 Fe 14 4 1 0 1 T Ppz 6.001 2 -1 -1 14
+ 5085 339 1 Fe 15 4 1 1 1 T Ppx 6.001 2 -1 -1 15
+ 5086 340 1 Fe 1 4 0 0 1 F s 6.001 3 -1 -1 1
+ 5087 340 1 Fe 2 4 0 0 2 F s 5.853 3 -1 -1 2
+ 5088 340 1 Fe 3 3 2 -2 1 F dxy 4.792 3 -1 -1 3
+ 5089 340 1 Fe 4 3 2 -1 1 F dyz 4.792 3 -1 -1 4
+ 5090 340 1 Fe 5 3 2 0 1 F dz2 4.792 3 -1 -1 5
+ 5091 340 1 Fe 6 3 2 1 1 F dxz 4.792 3 -1 -1 6
+ 5092 340 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 -1 -1 7
+ 5093 340 1 Fe 8 3 2 -2 2 F dxy 2.235 3 -1 -1 8
+ 5094 340 1 Fe 9 3 2 -1 2 F dyz 2.235 3 -1 -1 9
+ 5095 340 1 Fe 10 3 2 0 2 F dz2 2.235 3 -1 -1 10
+ 5096 340 1 Fe 11 3 2 1 2 F dxz 2.235 3 -1 -1 11
+ 5097 340 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 -1 -1 12
+ 5098 340 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 -1 -1 13
+ 5099 340 1 Fe 14 4 1 0 1 T Ppz 6.001 3 -1 -1 14
+ 5100 340 1 Fe 15 4 1 1 1 T Ppx 6.001 3 -1 -1 15
+ 5101 341 1 Fe 1 4 0 0 1 F s 6.001 -3 -1 -1 1
+ 5102 341 1 Fe 2 4 0 0 2 F s 5.853 -3 -1 -1 2
+ 5103 341 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 -1 -1 3
+ 5104 341 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 -1 -1 4
+ 5105 341 1 Fe 5 3 2 0 1 F dz2 4.792 -3 -1 -1 5
+ 5106 341 1 Fe 6 3 2 1 1 F dxz 4.792 -3 -1 -1 6
+ 5107 341 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 -1 -1 7
+ 5108 341 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 -1 -1 8
+ 5109 341 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 -1 -1 9
+ 5110 341 1 Fe 10 3 2 0 2 F dz2 2.235 -3 -1 -1 10
+ 5111 341 1 Fe 11 3 2 1 2 F dxz 2.235 -3 -1 -1 11
+ 5112 341 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 -1 -1 12
+ 5113 341 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 -1 -1 13
+ 5114 341 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 -1 -1 14
+ 5115 341 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 -1 -1 15
+ 5116 342 1 Fe 1 4 0 0 1 F s 6.001 -2 -1 -1 1
+ 5117 342 1 Fe 2 4 0 0 2 F s 5.853 -2 -1 -1 2
+ 5118 342 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 -1 -1 3
+ 5119 342 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 -1 -1 4
+ 5120 342 1 Fe 5 3 2 0 1 F dz2 4.792 -2 -1 -1 5
+ 5121 342 1 Fe 6 3 2 1 1 F dxz 4.792 -2 -1 -1 6
+ 5122 342 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 -1 -1 7
+ 5123 342 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 -1 -1 8
+ 5124 342 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 -1 -1 9
+ 5125 342 1 Fe 10 3 2 0 2 F dz2 2.235 -2 -1 -1 10
+ 5126 342 1 Fe 11 3 2 1 2 F dxz 2.235 -2 -1 -1 11
+ 5127 342 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 -1 -1 12
+ 5128 342 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 -1 -1 13
+ 5129 342 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 -1 -1 14
+ 5130 342 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 -1 -1 15
+ 5131 343 1 Fe 1 4 0 0 1 F s 6.001 -1 -1 -1 1
+ 5132 343 1 Fe 2 4 0 0 2 F s 5.853 -1 -1 -1 2
+ 5133 343 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 -1 -1 3
+ 5134 343 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 -1 -1 4
+ 5135 343 1 Fe 5 3 2 0 1 F dz2 4.792 -1 -1 -1 5
+ 5136 343 1 Fe 6 3 2 1 1 F dxz 4.792 -1 -1 -1 6
+ 5137 343 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 -1 -1 7
+ 5138 343 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 -1 -1 8
+ 5139 343 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 -1 -1 9
+ 5140 343 1 Fe 10 3 2 0 2 F dz2 2.235 -1 -1 -1 10
+ 5141 343 1 Fe 11 3 2 1 2 F dxz 2.235 -1 -1 -1 11
+ 5142 343 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 -1 -1 12
+ 5143 343 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 -1 -1 13
+ 5144 343 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 -1 -1 14
+ 5145 343 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 -1 -1 15
+
+Column codes:
+ io = Orbital index in supercell
+ ia = Atom to which orbital belongs
+ is = Atomic species index
+spec = Atomic species label
+ iao = Orbital index within atom
+ n = Principal quantum number
+ l = Angular mumentum quantum number
+ m = Magnetic quantum number of (real) orbital:
+ m<0 => sin(m*phi), m>=0 => cos(m*phi)
+ z = Zeta index of orbital
+ p = Is this a polarization orbital? (False|True)
+ sym = Symmetry name of real orbital
+ rc = Cutoff radius of orbital (Bohr)
+ isc = Unit cell indexes to which orbital belongs:
+ center(io) = center(iuo) + sum_(i=1:3) cell_vec(i) * isc(i)
+ iuo = Equivalent orbital in first unit cell
+
diff --git a/parser/parser-siesta/Fe/Fe.STRUCT_OUT b/parser/parser-siesta/Fe/Fe.STRUCT_OUT
new file mode 100644
index 0000000..9dd99a6
--- /dev/null
+++ b/parser/parser-siesta/Fe/Fe.STRUCT_OUT
@@ -0,0 +1,5 @@
+ 1.435000000 1.435000000 1.435000000
+ 1.435000000 -1.435000000 1.435000000
+ 1.435000000 1.435000000 -1.435000000
+ 1
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diff --git a/parser/parser-siesta/Fe/Fe.XV b/parser/parser-siesta/Fe/Fe.XV
new file mode 100644
index 0000000..99fb21b
--- /dev/null
+++ b/parser/parser-siesta/Fe/Fe.XV
@@ -0,0 +1,5 @@
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diff --git a/parser/parser-siesta/Fe/Fe.alloc b/parser/parser-siesta/Fe/Fe.alloc
new file mode 100644
index 0000000..9e6460c
--- /dev/null
+++ b/parser/parser-siesta/Fe/Fe.alloc
@@ -0,0 +1,29 @@
+
+
+Allocation summary at 2016/07/07 09:12:30.315 +02:00
+
+Present memory all nodes : 0.000000 MB
+Added peak mem all nodes : 0.000000 MB
+Min peak memory in a node: 0.000000 MB
+Max peak memory in a node: 0.000000 MB
+
+Maximum peak of memory occurred in node: 0
+
+Present memory allocation: 0.000000 MB
+Maximum memory allocation: 0.000000 MB
+Occurred after allocating:
+In routine:
+
+Allocation summary at 2016/07/07 09:12:30.316 +02:00
+
+Present memory all nodes : 0.000000 MB
+Added peak mem all nodes : 0.000000 MB
+Min peak memory in a node: 0.000000 MB
+Max peak memory in a node: 0.000000 MB
+
+Maximum peak of memory occurred in node: 1
+
+Present memory allocation: 0.000000 MB
+Maximum memory allocation: 0.000000 MB
+Occurred after allocating:
+In routine:
diff --git a/parser/parser-siesta/Fe/Fe.bands b/parser/parser-siesta/Fe/Fe.bands
new file mode 100644
index 0000000..aa65d32
--- /dev/null
+++ b/parser/parser-siesta/Fe/Fe.bands
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+ 3.091972 -13.2908 -8.4977 -8.4963 -7.4185 -7.1130 -7.1123 22.3309 22.3381 24.1517 33.6839
+ 37.3002 37.3069 47.6532 47.6573 50.6124 -13.0978 -6.3765 -6.3692 -5.1694 -4.1733
+ -4.1708 23.0583 23.0646 24.7834 36.0314 38.2693 38.2709 48.5028 48.5096 51.4990
+ 3.121481 -13.0370 -8.5577 -8.5564 -7.2526 -7.1100 -7.1092 20.8024 20.8088 23.0948 34.5324
+ 37.5567 37.5642 47.3625 47.3666 51.0405 -12.8348 -6.4491 -6.4422 -4.9944 -4.1749
+ -4.1720 21.5202 21.5258 23.7113 36.8837 38.5179 38.5198 48.2459 48.2526 51.9432
+ 3.150990 -12.7652 -8.6214 -8.6202 -7.1034 -7.1025 -7.0709 19.3238 19.3294 22.0344 35.6261
+ 37.8657 37.8738 47.0837 47.0877 51.6030 -12.5508 -6.5270 -6.5204 -4.8049 -4.1721
+ -4.1688 20.0360 20.0410 22.6396 37.9761 38.8200 38.8224 47.9990 48.0056 52.5199
+ 3.180499 -12.4776 -8.6876 -8.6865 -7.0935 -7.0926 -6.8731 17.9196 17.9246 20.9750 37.0354
+ 38.2230 38.2317 46.8149 46.8188 52.3222 -12.2472 -6.6089 -6.6027 -4.6013 -4.1649
+ -4.1613 18.6303 18.6348 21.5727 39.1714 39.1741 39.3758 47.7598 47.7662 53.2537
+ 3.210007 -12.1769 -8.7551 -8.7541 -7.0807 -7.0798 -6.6588 16.6030 16.6075 19.9176 38.6256
+ 38.6347 38.8416 46.5576 46.5614 53.2373 -11.9257 -6.6936 -6.6877 -4.3841 -4.1535
+ -4.1497 17.3161 17.3201 20.5112 39.5690 39.5721 41.1587 47.5292 47.5354 54.1882
+ 3.239516 -11.8662 -8.8224 -8.8215 -7.0655 -7.0645 -6.4270 15.3787 15.3827 18.8610 39.0713
+ 39.0809 41.1211 46.3169 46.3205 54.4265 -11.5887 -6.7795 -6.7740 -4.1540 -4.1378
+ -4.1344 16.0978 16.1013 19.4532 40.0109 40.0143 43.3900 47.3121 47.3181 55.4112
+ 3.269025 -11.5494 -8.8884 -8.8875 -7.0484 -7.0473 -6.1767 14.2455 14.2492 17.8027 39.5588
+ 39.5687 43.8942 46.1007 46.1042 56.0601 -11.2389 -6.8654 -6.8601 -4.1201 -4.1157
+ -3.9097 14.9737 14.9768 18.3954 40.4956 40.4993 46.0653 47.1162 47.1220 57.1158
+ 3.298534 -11.2311 -8.9518 -8.9509 -7.0299 -7.0288 -5.9066 13.1990 13.2023 16.7406 40.0866
+ 40.0967 45.9187 45.9221 47.0043 58.5134 -10.8798 -6.9498 -6.9447 -4.0989 -4.0944
+ -3.6533 13.9388 13.9414 17.3349 41.0219 41.0259 46.9510 46.9567 48.9865 59.7163
+ 3.328042 -10.9163 -9.0115 -9.0107 -7.0105 -7.0094 -5.6153 12.2326 12.2356 15.6750 40.6531
+ 40.6635 45.7808 45.7842 50.0047 62.4519 -10.5157 -7.0314 -7.0265 -4.0756 -4.0710
+ -3.3841 12.9860 12.9883 16.2712 41.5886 41.5928 46.8266 46.8322 51.7061 63.8752
+ 3.357551 -10.6106 -9.0667 -9.0659 -6.9907 -6.9896 -5.3009 11.3391 11.3419 14.6095 41.2563
+ 41.2669 45.6968 45.7002 52.4549 68.4703 -10.1512 -7.1093 -7.1045 -4.0507 -4.0460
+ -3.1021 12.1078 12.1097 15.2072 42.1938 42.1982 46.7526 46.7582 53.8983 70.0678
+ 3.387060 -10.3192 -9.1164 -9.1157 -6.9710 -6.9698 -4.9616 10.5113 10.5138 13.5525 41.8928
+ 41.9035 45.6752 45.6787 54.3534 76.5514 -9.7918 -7.1822 -7.1776 -4.0247 -4.0201
+ -2.8064 11.2966 11.2980 14.1507 42.8349 42.8395 46.7373 46.7429 55.6337 78.2003
+ 3.416568 -10.0475 -9.1601 -9.1594 -6.9517 -6.9505 -4.5952 9.7423 9.7446 12.5161 42.5573
+ 42.5679 45.7237 45.7274 55.8964 86.1788 -9.4427 -7.2495 -7.2450 -3.9983 -3.9937
+ -2.4958 10.5450 10.5461 13.1139 43.5076 43.5122 46.7878 46.7935 57.0835 87.7784
+ 3.446077 -9.7998 -9.1971 -9.1964 -6.9331 -6.9320 -4.1993 9.0258 9.0279 11.5147 43.2411
+ 43.2513 45.8502 45.8545 57.2100 96.5396 -9.1091 -7.3105 -7.3059 -3.9718 -3.9673
+ -2.1680 9.8466 9.8473 12.1115 44.2047 44.2091 46.9105 46.9166 58.3417 98.0234
+ 3.475586 -9.5800 -9.2271 -9.2264 -6.9157 -6.9146 -3.7716 8.3563 8.3582 10.5631 43.9287
+ 43.9382 46.0658 46.0710 58.3356 106.6541 -8.7959 -7.3645 -7.3600 -3.9457 -3.9414
+ -1.8200 9.1956 9.1959 11.1589 44.9136 44.9176 47.1141 47.1207 59.4317 107.9825
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+ 44.6028 46.3881 46.3949 59.2645 115.6588 -8.5078 -7.4112 -7.4067 -3.9205 -3.9163
+ -1.4479 8.5868 8.5869 10.2698 45.6123 45.6155 47.4131 47.4207 60.3359 116.8150
+ 3.534603 -9.2649 -9.2642 -9.2334 -6.8850 -6.8840 -2.8124 7.1392 7.1407 8.8568 45.2048
+ 45.2106 46.8406 46.8498 59.9608 123.1212 -8.2489 -7.4503 -7.4458 -3.8964 -3.8924
+ -1.0476 8.0158 8.0162 9.4540 46.2656 46.2676 47.8315 47.8405 61.0138 124.1082
+ 3.564112 -9.2726 -9.2718 -9.1093 -6.8720 -6.8711 -2.2779 6.5841 6.5855 8.1168 45.7341
+ 45.7377 47.4338 47.4453 60.3788 129.1401 -8.0231 -7.4818 -7.4773 -3.8738 -3.8701
+ -0.6146 7.4792 7.4801 8.7174 46.8372 46.8380 48.3917 48.4021 61.4171 129.9746
+ 3.593621 -9.2730 -9.2722 -9.0179 -6.8608 -6.8600 -1.7056 6.0607 6.0619 7.4557 46.1890
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+ -0.1452 6.9742 6.9755 8.0620 47.3206 47.3208 49.0827 49.0939 61.5045 134.8802
+ 3.623130 -9.2663 -9.2655 -8.9581 -6.8514 -6.8507 -1.0955 5.5667 5.5678 6.8723 46.5910
+ 46.5922 48.9297 48.9439 60.2437 138.7652 -7.6806 -7.5220 -7.5173 -3.8340 -3.8310
+ 0.3641 6.4985 6.5002 7.4867 47.7380 47.7380 49.8622 49.8739 61.2566 139.3644
+ 3.652638 -9.2529 -9.2521 -8.9280 -6.8438 -6.8432 -0.4484 5.1005 5.1013 6.3639 46.9527
+ 46.9535 49.7555 49.7704 59.6829 143.3016 -7.5663 -7.5311 -7.5263 -3.8173 -3.8147
+ 0.9154 6.0502 6.0523 6.9884 48.1077 48.1078 50.6889 50.7009 60.6838 143.8163
+ 3.682147 -9.2335 -9.2327 -8.9249 -6.8379 -6.8374 0.2341 4.6605 4.6613 5.9270 47.2746
+ 47.2751 50.5962 50.6115 58.8358 147.9140 -7.5336 -7.5285 -7.4886 -3.8030 -3.8009
+ 1.5097 5.6281 5.6306 6.5632 48.4341 48.4342 51.5334 51.5456 59.8251 148.3623
+ 3.711656 -9.2087 -9.2078 -8.9454 -6.8336 -6.8332 0.9490 4.2461 4.2467 5.5591 47.5487
+ 47.5491 51.4325 51.4482 57.7597 152.4413 -7.5295 -7.5243 -7.4455 -3.7915 -3.7899
+ 2.1458 5.2311 5.2341 6.2073 48.7112 48.7112 52.3746 52.3869 58.7382 152.8383
+ 3.741165 -9.1793 -9.1784 -8.9858 -6.8308 -6.8305 1.6897 3.8566 3.8570 5.2608 47.7631
+ 47.7633 52.2485 52.2645 56.5179 156.4579 -7.5196 -7.5142 -7.4330 -3.7828 -3.7817
+ 2.8194 4.8588 4.8623 5.9196 48.9274 48.9275 53.1954 53.2079 57.4868 156.8175
+ 3.770673 -9.1464 -9.1454 -9.0421 -6.8293 -6.8291 2.4400 3.4917 3.4920 5.0425 47.9031
+ 47.9032 53.0302 53.0465 55.1701 159.3496 -7.5047 -7.4991 -7.4463 -3.7774 -3.7768
+ 3.5170 4.5108 4.5148 5.7071 49.0686 49.0687 53.9813 53.9940 56.1308 159.6859
+ 3.800182 -9.1111 -9.1100 -9.1100 -6.8288 -6.8288 3.1514 3.1514 3.1515 4.9469 47.9533
+ 47.9534 53.7652 53.7652 53.7838 160.4475 -7.4860 -7.4796 -7.4796 -3.7754 -3.7754
+ 4.1866 4.1916 4.1916 5.6110 49.1192 49.1192 54.7197 54.7197 54.7343 160.7757
+ 5
+ 0.000000 'Gamma'
+ 1.158508 'H'
+ 1.977696 'N'
+ 2.796885 'Gamma'
+ 3.800182 'P'
diff --git a/parser/parser-siesta/Fe/Fe.fdf b/parser/parser-siesta/Fe/Fe.fdf
new file mode 100644
index 0000000..abe9b89
--- /dev/null
+++ b/parser/parser-siesta/Fe/Fe.fdf
@@ -0,0 +1,89 @@
+# $Id: Fe.fdf,v 1.1 1999/04/20 12:52:43 emilio Exp $
+# -----------------------------------------------------------------------------
+# FDF for bcc iron
+#
+# GGA, Ferromagnetic.
+# Scalar-relativistic pseudopotential with non-linear partial-core correction
+#
+# E. Artacho, April 1999
+# -----------------------------------------------------------------------------
+
+SystemName bcc Fe ferro GGA # Descriptive name of the system
+SystemLabel Fe # Short name for naming files
+
+# Output options
+
+WriteCoorStep
+WriteMullikenPop 1
+
+# Species and atoms
+
+NumberOfSpecies 1
+NumberOfAtoms 1
+%block ChemicalSpeciesLabel
+ 1 26 Fe
+%endblock ChemicalSpeciesLabel
+
+# Basis
+
+PAO.EnergyShift 50 meV
+PAO.BasisSize DZP
+%block PAO.Basis
+ Fe 2
+ 0 2 P
+ 6. 0.
+ 2 2
+ 0. 0.
+%endblock PAO.Basis
+
+LatticeConstant 2.87 Ang
+
+%block LatticeVectors
+ 0.50000 0.500000 0.500000
+ 0.50000 -0.500000 0.500000
+ 0.50000 0.500000 -0.500000
+%endblock LatticeVectors
+
+KgridCutoff 15. Ang
+
+%block BandLines
+ 1 0.00000 0.000000 0.000000 \Gamma
+ 40 2.00000 0.000000 0.000000 H
+ 28 1.00000 1.000000 0.000000 N
+ 28 0.00000 0.000000 0.000000 \Gamma
+ 34 1.00000 1.000000 1.000000 P
+%endblock BandLines
+
+xc.functional GGA # Exchange-correlation functional
+xc.authors PBE # Exchange-correlation version
+
+SpinPolarized true # Logical parameters are: yes or no
+
+MeshCutoff 150. Ry # Mesh cutoff. real space mesh
+
+# SCF options
+MaxSCFIterations 40 # Maximum number of SCF iter
+DM.MixingWeight 0.1 # New DM amount for next SCF cycle
+DM.Tolerance 1.d-3 # Tolerance in maximum difference
+ # between input and output DM
+DM.UseSaveDM true # to use continuation files
+DM.NumberPulay 3
+
+SolutionMethod diagon # OrderN or Diagon
+ElectronicTemperature 25 meV # Temp. for Fermi smearing
+
+# MD options
+
+MD.TypeOfRun cg # Type of dynamics:
+MD.NumCGsteps 0 # Number of CG steps for
+ # coordinate optimization
+MD.MaxCGDispl 0.1 Ang # Maximum atomic displacement
+ # in one CG step (Bohr)
+MD.MaxForceTol 0.04 eV/Ang # Tolerance in the maximum
+ # atomic force (Ry/Bohr)
+
+# Atomic coordinates
+AtomicCoordinatesFormat Fractional
+%block AtomicCoordinatesAndAtomicSpecies
+ 0.000000000000 0.000000000000 0.000000000000 1
+%endblock AtomicCoordinatesAndAtomicSpecies
diff --git a/parser/parser-siesta/Fe/Fe.ion b/parser/parser-siesta/Fe/Fe.ion
new file mode 100644
index 0000000..7cd917d
--- /dev/null
+++ b/parser/parser-siesta/Fe/Fe.ion
@@ -0,0 +1,6075 @@
+<preamble>
+
+<basis_specs>
+===============================================================================
+Fe Z= 26 Mass= 55.850 Charge= 0.17977+309
+Lmxo=2 Lmxkb= 3 BasisType=split Semic=F
+L=0 Nsemic=0 Cnfigmx=4
+ n=1 nzeta=2 polorb=1
+ splnorm: 0.15000
+ vcte: 0.0000
+ rinn: 0.0000
+ qcoe: 0.0000
+ qyuk: 0.0000
+ qwid: 0.10000E-01
+ rcs: 6.0008 5.8526
+ lambdas: 1.0000 1.0000
+L=1 Nsemic=0 Cnfigmx=4
+L=2 Nsemic=0 Cnfigmx=3
+ n=1 nzeta=2 polorb=0
+ splnorm: 0.15000
+ vcte: 0.0000
+ rinn: 0.0000
+ qcoe: 0.0000
+ qyuk: 0.0000
+ qwid: 0.10000E-01
+ rcs: 4.7917 2.2353
+ lambdas: 1.0000 1.0000
+-------------------------------------------------------------------------------
+L=0 Nkbl=1 erefs:-0.38830
+L=1 Nkbl=1 erefs:-0.97543E-01
+L=2 Nkbl=1 erefs:-0.55324
+L=3 Nkbl=1 erefs: 0.31783E-02
+===============================================================================
+</basis_specs>
+
+<pseudopotential_header>
+ Fe pb rel pcec
+ ATM3 8-OCT-07 Troullier-Martins
+ 4s 2.00r r= 2.00/4p 0.00r r= 2.00/3d 6.00r r= 2.00/4f 0.00r r= 2.00/
+</pseudopotential_header>
+</preamble>
+Fe # Symbol
+Fe # Label
+ 26 # Atomic number
+ 8.00000000000 # Valence charge
+ 55.8500000000 # Mass
+ 52.3270529712 # Self energy
+ 2 5 # Lmax for basis, no. of nl orbitals
+ 3 4 # Lmax for projectors, no. of nl KB projectors
+# PAOs:__________________________
+ 0 4 1 0 2.000000 #orbital l, n, z, is_polarized, population
+ 500 0.120255885413E-01 6.00076868209 # npts, delta, cutoff
+ 0.00000000000 0.137304333797
+ 0.120255885413E-01 0.137314553623
+ 0.240511770825E-01 0.137345866308
+ 0.360767656238E-01 0.137398063644
+ 0.481023541650E-01 0.137471159886
+ 0.601279427063E-01 0.137565174972
+ 0.721535312475E-01 0.137680134500
+ 0.841791197888E-01 0.137816069694
+ 0.962047083301E-01 0.137973017371
+ 0.108230296871 0.138151019891
+ 0.120255885413 0.138350125113
+ 0.132281473954 0.138570386333
+ 0.144307062495 0.138811862216
+ 0.156332651036 0.139074616727
+ 0.168358239578 0.139358719048
+ 0.180383828119 0.139664243484
+ 0.192409416660 0.139991269372
+ 0.204435005201 0.140339880968
+ 0.216460593743 0.140710167333
+ 0.228486182284 0.141102222206
+ 0.240511770825 0.141516143869
+ 0.252537359366 0.141952035002
+ 0.264562947908 0.142410002524
+ 0.276588536449 0.142890157426
+ 0.288614124990 0.143392614592
+ 0.300639713531 0.143917492608
+ 0.312665302073 0.144464913552
+ 0.324690890614 0.145035002786
+ 0.336716479155 0.145627888718
+ 0.348742067696 0.146243702557
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+ 0.420895598944 0.150427703704
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diff --git a/parser/parser-siesta/Fe/Fe.ion.xml b/parser/parser-siesta/Fe/Fe.ion.xml
new file mode 100644
index 0000000..377d805
--- /dev/null
+++ b/parser/parser-siesta/Fe/Fe.ion.xml
@@ -0,0 +1,6720 @@
+<ion version="0.1">
+<symbol> Fe </symbol>
+<label> Fe </label>
+<z> 26 </z>
+<valence> 8.00000000000 </valence>
+<mass> 55.8500000000 </mass>
+<self_energy> 52.3270529712 </self_energy>
+<lmax_basis> 2 </lmax_basis>
+<norbs_nl> 5 </norbs_nl>
+<lmax_projs> 3 </lmax_projs>
+<nprojs_nl> 4 </nprojs_nl>
+<preamble>
+
+<basis_specs>
+===============================================================================
+Fe Z= 26 Mass= 55.850 Charge= 0.17977+309
+Lmxo=2 Lmxkb= 3 BasisType=split Semic=F
+L=0 Nsemic=0 Cnfigmx=4
+ n=1 nzeta=2 polorb=1
+ splnorm: 0.15000
+ vcte: 0.0000
+ rinn: 0.0000
+ qcoe: 0.0000
+ qyuk: 0.0000
+ qwid: 0.10000E-01
+ rcs: 6.0008 5.8526
+ lambdas: 1.0000 1.0000
+L=1 Nsemic=0 Cnfigmx=4
+L=2 Nsemic=0 Cnfigmx=3
+ n=1 nzeta=2 polorb=0
+ splnorm: 0.15000
+ vcte: 0.0000
+ rinn: 0.0000
+ qcoe: 0.0000
+ qyuk: 0.0000
+ qwid: 0.10000E-01
+ rcs: 4.7917 2.2353
+ lambdas: 1.0000 1.0000
+-------------------------------------------------------------------------------
+L=0 Nkbl=1 erefs:-0.38830
+L=1 Nkbl=1 erefs:-0.97543E-01
+L=2 Nkbl=1 erefs:-0.55324
+L=3 Nkbl=1 erefs: 0.31783E-02
+===============================================================================
+</basis_specs>
+
+<pseudopotential_header>
+ Fe pb rel pcec
+ ATM3 8-OCT-07 Troullier-Martins
+ 4s 2.00r r= 2.00/4p 0.00r r= 2.00/3d 6.00r r= 2.00/4f 0.00r r= 2.00/
+</pseudopotential_header>
+</preamble>
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+ l=" 0"
+ n=" 4"
+ z=" 1"
+ ispol=" 0"
+ population=" 2.00000000000"
+ >
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diff --git a/parser/parser-siesta/Fe/Fe.psf b/parser/parser-siesta/Fe/Fe.psf
new file mode 100644
index 0000000..e0db546
--- /dev/null
+++ b/parser/parser-siesta/Fe/Fe.psf
@@ -0,0 +1,2831 @@
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+ 0.111829246318E-09 0.788536882321E-10 0.553580442197E-10 0.386907853536E-10
+ 0.269201885931E-10 0.186452305428E-10 0.128543930721E-10 0.882072520169E-11
+ 0.602421314735E-11 0.409462175452E-11 0.276960892089E-11 0.186417962818E-11
+ 0.124851806241E-11 0.831979151696E-12 0.551585747525E-12 0.363805028278E-12
+ 0.238699312605E-12 0.155787222623E-12 0.101130399574E-12 0.652937326106E-13
+ 0.419248433816E-13 0.267701929925E-13 0.169973493155E-13 0.107307407570E-13
+ 0.673543710756E-14 0.420298488439E-14 0.260719680667E-14 0.160761233251E-14
+ 0.985252494594E-15 0.600121545507E-15 0.363264284150E-15 0.218506272206E-15
+ 0.130595536264E-15 0.775498628154E-16 0.457495291385E-16 0.268107702048E-16
+ 0.156067596250E-16 0.902319302042E-17 0.518101217270E-17 0.295418828446E-17
+ 0.167260266859E-17 0.940242407250E-18 0.524735220333E-18 0.290706222297E-18
+ 0.159860834425E-18 0.872494819702E-19 0.472580240126E-19 0.254002825943E-19
+ 0.135459562951E-19 0.716714573732E-20 0.376188070015E-20 0.195858420743E-20
+ 0.101137822971E-20 0.517933729156E-21 0.263013826225E-21 0.132428278535E-21
+ 0.661049610964E-22 0.327108137898E-22 0.160437110045E-22 0.779876991852E-23
+ 0.375669709170E-23 0.179306247269E-23 0.847897953283E-24 0.397191359145E-24
+ 0.184294557012E-24 0.846894980800E-25 0.385387925085E-25 0.173645940275E-25
+ 0.774595495636E-26 0.342037900062E-26 0.149488182434E-26 0.646571545591E-27
+ 0.276723746814E-27 0.117176003277E-27 0.490834302767E-28 0.203364868437E-28
+ 0.833300848878E-29 0.337638452766E-29 0.135258542736E-29 0.535646158158E-30
+ 0.209666354588E-30 0.811060265411E-31 0.310017706042E-31 0.117074794049E-31
+ 0.436734544594E-32 0.160909538790E-32 0.585447760001E-33 0.210313798225E-33
+ 0.745849004141E-34 0.261076014226E-34 0.901871015409E-35 0.307404949333E-35
+ 0.103369616062E-35 0.342859581570E-36 0.112151681805E-36 0.361730573617E-37
+ 0.115021073032E-37 0.360499150847E-38 0.111349065975E-38 0.338878699815E-39
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+ 0.704021906769E-42 0.195278800447E-42 0.532977819575E-43 0.143106587660E-43
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+ 0.480130496625E-49 0.108179369803E-49 0.239206944082E-50 0.518972444274E-51
+ 0.110446438712E-51 0.230510370634E-52 0.471686760143E-53 0.946091600344E-54
+ 0.185959969811E-54 0.358097816636E-55 0.675410158546E-56 0.124739554708E-56
+ 0.225525788442E-57 0.399038468160E-58 0.690910845188E-59 0.117194027810E-59
+ 0.194400351869E-60 0.315264302868E-61 0.499706840064E-62
diff --git a/parser/parser-siesta/Fe/Fe.sh b/parser/parser-siesta/Fe/Fe.sh
new file mode 100644
index 0000000..12b0f36
--- /dev/null
+++ b/parser/parser-siesta/Fe/Fe.sh
@@ -0,0 +1,17 @@
+#!/bin/bash
+#SBATCH --nodes=1
+#SBATCH --time=30:00
+#SBATCH --ntasks=2
+#SBATCH -p debug
+#SBATCH --output=out.log
+#SBATCH --error=err.out.log
+#SBATCH --exclusive
+
+#load the environment
+
+ulimit -s unlimited
+export I_MPI_PMI_LIBRARY=/usr/lib64/libpmi.so
+export I_MPI_FABRICS=shm:dapl
+module load intel/2016a
+
+srun --resv-ports -N 1 -n 2 /home/andrea/siesta-4.0/Obj/siesta < Fe.fdf > out
\ No newline at end of file
diff --git a/parser/parser-siesta/Fe/Fe.times b/parser/parser-siesta/Fe/Fe.times
new file mode 100644
index 0000000..cc29a46
--- /dev/null
+++ b/parser/parser-siesta/Fe/Fe.times
@@ -0,0 +1,69 @@
+
+timer: Number of nodes = 2
+timer: Busiest calculating node was node = 1
+timer: Times refer to node = 1
+timer: Total elapsed wall-clock time (sec) = 137.882
+timer: CPU times (sec):
+Calc: Sum, Avge, myNode, Avg/Max = 275.804 137.902 137.965 1.000
+No communications time available. Compile with -DMPI_TIMING
+Tot: Sum, Avge, myNode, Avg/Max = 275.804 137.902 137.965 1.000
+Program times printed if > 0.000E+00 of total
+
+Program Calls Prg.com Prg.com Prg.tot Prg.tot Nod.avg
+ /Tot.com /Tot.tot/Nod.max
+siesta 1 0.000 0.0000 137.965 1.0000 1.000
+Setup 1 0.000 0.0000 0.467 0.0034 0.891
+bands 3 0.000 0.0000 0.288 0.0021 0.993
+IterGeom 1 0.000 0.0000 136.559 0.9898 0.999
+state_init 1 0.000 0.0000 0.387 0.0028 0.796
+hsparse 1 0.000 0.0000 0.007 0.0001 0.818
+overlap 1 0.000 0.0000 0.170 0.0012 0.917
+Setup_H0 1 0.000 0.0000 1.630 0.0118 1.000
+kinefsm 2 0.000 0.0000 0.159 0.0012 0.904
+nlefsm 2 0.000 0.0000 1.897 0.0137 0.991
+DHSCF_Init 1 0.000 0.0000 0.207 0.0015 0.877
+DHSCF1 1 0.000 0.0000 0.019 0.0001 1.000
+INITMESH 3 0.000 0.0000 0.054 0.0004 0.500
+DHSCF2 1 0.000 0.0000 0.188 0.0014 0.862
+REMESH 1 0.000 0.0000 0.084 0.0006 0.685
+SPLOAD 2 0.000 0.0000 0.054 0.0004 0.500
+PHION 1 0.000 0.0000 0.079 0.0006 0.988
+POISON 26 0.000 0.0000 0.050 0.0004 0.600
+fft 52 0.000 0.0000 0.050 0.0004 0.590
+IterSCF 24 0.000 0.0000 133.617 0.9685 1.000
+setup_H 24 0.000 0.0000 3.057 0.0222 0.996
+DHSCF 25 0.000 0.0000 3.288 0.0238 1.000
+DHSCF3 25 0.000 0.0000 3.165 0.0229 0.999
+rhoofd 25 0.000 0.0000 1.396 0.0101 0.987
+cellXC 25 0.000 0.0000 0.177 0.0013 0.991
+vmat 25 0.000 0.0000 1.539 0.0112 1.000
+compute_dm 24 0.000 0.0000 130.403 0.9452 1.000
+diagon 24 0.000 0.0000 128.766 0.9333 0.994
+c-eigval 53014 0.000 0.0000 54.607 0.3958 1.000
+c-buildHS 53014 0.000 0.0000 2.043 0.0148 0.786
+cdiag 105766 0.000 0.0000 121.516 0.8808 0.971
+cdiag1 105766 0.000 0.0000 1.973 0.0143 0.522
+cdiag2 105766 0.000 0.0000 4.314 0.0313 0.708
+cdiag3 105766 0.000 0.0000 79.336 0.5750 0.818
+cdiag4 105766 0.000 0.0000 7.145 0.0518 0.957
+c-eigvec 52752 0.000 0.0000 72.091 0.5225 0.987
+c-buildD 52752 0.000 0.0000 1.702 0.0123 0.743
+MIXER 23 0.000 0.0000 0.029 0.0002 0.776
+WriteDM 24 0.000 0.0000 0.133 0.0010 0.947
+PostSCF 1 0.000 0.0000 0.920 0.0067 0.999
+DHSCF4 1 0.000 0.0000 0.124 0.0009 0.981
+dfscf 1 0.000 0.0000 0.112 0.0008 0.979
+overfsm 1 0.000 0.0000 0.003 0.0000 0.749
+No communications time available. Compile with -DMPI_TIMING
+
+Definitions:
+Program: Name of a time-profiled routine (or code section)
+Calls: Number of profiled calls to a program
+Prg.com: CPU time in communications in one program in one node
+Tot.com: CPU time in communications in all progs. in one node
+Prg.tot: total CPU time in one program in one node
+Tot.tot: total CPU time in all programs in one node
+Nod.avg: average calculation time in one program across nodes
+Nod.max: maximum calculation time in one program across nodes
+Calculation time: CPU time excluding communications
+
diff --git a/parser/parser-siesta/Fe/Fe.xml b/parser/parser-siesta/Fe/Fe.xml
new file mode 100644
index 0000000..b228286
--- /dev/null
+++ b/parser/parser-siesta/Fe/Fe.xml
@@ -0,0 +1,10629 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<cml convention="CMLComp" fileId="Fe.xml" xmlns="http://www.xml-cml.org/schema" xmlns:siesta="http://www.uam.es/siesta/namespace" xmlns:siestaUnits="http://www.uam.es/siesta/namespace/units" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:fpx="http://www.uszla.me.uk/fpx" xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:units="http://www.uszla.me.uk/FoX/units" xmlns:cmlUnits="http://www.xml-cml.org/units/units" xmlns:siUnits="http://www.xml-cml.org/units/siUnits" xmlns:atomicUnits="http://www.xml-cml.org/units/atomic">
+ <metadata name="UUID" content="6d9d1210-4433-11e6-4fa9-9834fc75d1b7"/>
+ <metadataList>
+ <metadata name="siesta:Program" content="Siesta"/>
+ <metadata name="siesta:Version" content="siesta-4.0--500"/>
+ <metadata name="siesta:Arch" content="mpiifort"/>
+ <metadata name="siesta:Flags" content="mpiifort -O2"/>
+ <metadata name="siesta:StartTime" content="2016-07-07T09-10-12"/>
+ <metadata name="siesta:Mode" content="Parallel"/>
+ <metadata name="siesta:Nodes" content=" 2"/>
+ <metadata name="siesta:NetCDF" content="false"/>
+ </metadataList>
+ <module title="Initial System">
+ <molecule>
+ <atomArray>
+ <atom elementType="Fe" x3="0.000000000000e0" y3="0.000000000000e0" z3="0.000000000000e0" ref="siesta:e001"/>
+ </atomArray>
+ </molecule>
+ <lattice dictRef="siesta:ucell">
+ <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">2.711758069606e0 2.711758069606e0 2.711758069606e0</latticeVector>
+ <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">2.711758069606e0 -2.711758069606e0 2.711758069606e0</latticeVector>
+ <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">2.711758069606e0 2.711758069606e0 -2.711758069606e0</latticeVector>
+ </lattice>
+ <property dictRef="siesta:shape">
+ <scalar dataType="xsd:string">bulk</scalar>
+ </property>
+ </module>
+ <parameterList title="Input Parameters">
+ <parameter dictRef="siesta:sname" name="SystemName">
+ <scalar dataType="xsd:string">bcc Fe ferro GGA</scalar>
+ </parameter>
+ <parameter dictRef="siesta:slabel" name="SystemLabel">
+ <scalar dataType="xsd:string">Fe</scalar>
+ </parameter>
+ <parameter dictRef="siesta:verbosity" name="LongOutput">
+ <scalar dataType="xsd:boolean">false</scalar>
+ </parameter>
+ <parameter title="NumberOfSpecies" dictRef="siesta:ns">
+ <scalar dataType="xsd:integer" units="cmlUnits:countable">1</scalar>
+ </parameter>
+ <parameter name="WriteDenChar">
+ <scalar dataType="xsd:boolean">false</scalar>
+ </parameter>
+ <parameter name="WriteMullikenPop">
+ <scalar dataType="xsd:integer" units="cmlUnits:dimensionless">1</scalar>
+ </parameter>
+ <parameter dictRef="siesta:g2max" name="MeshCutOff">
+ <scalar dataType="fpx:real" units="siestaUnits:Ry">1.500000000000e2</scalar>
+ </parameter>
+ <parameter dictRef="siesta:NetCharge" name="NetCharge">
+ <scalar dataType="fpx:real" units="siestaUnits:e__">0.000000000000e0</scalar>
+ </parameter>
+ <parameter dictRef="siesta:maxscf" name="MaxSCFIterations">
+ <scalar dataType="xsd:integer" units="cmlUnits:countable">40</scalar>
+ </parameter>
+ <parameter dictRef="siesta:minscf" name="MinSCFIterations">
+ <scalar dataType="xsd:integer" units="cmlUnits:countable">0</scalar>
+ </parameter>
+ <parameter dictRef="siesta:maxsav" name="DM.NumberPulay">
+ <scalar dataType="xsd:integer" units="cmlUnits:countable">3</scalar>
+ </parameter>
+ <parameter dictRef="siesta:broyden_maxit" name="DM.NumberBroyden">
+ <scalar dataType="xsd:integer" units="cmlUnits:countable">0</scalar>
+ </parameter>
+ <parameter dictRef="siesta:mix" name="DM.MixSCF1">
+ <scalar dataType="xsd:boolean">false</scalar>
+ </parameter>
+ <parameter dictRef="siesta:pulfile" name="DM.PulayOnFile">
+ <scalar dataType="xsd:boolean">false</scalar>
+ </parameter>
+ <parameter dictRef="siesta:avoid_first_after_kick" name="DM.Pulay.Avoid.First.After.Kick">
+ <scalar dataType="xsd:boolean">false</scalar>
+ </parameter>
+ <parameter dictRef="siesta:wmix" name="DM.MixingWeight">
+ <scalar dataType="fpx:real" units="cmlUnits:dimensionless">1.000000000000e-1</scalar>
+ </parameter>
+ <parameter dictRef="siesta:occtol" name="DM.OccupancyTolerance">
+ <scalar dataType="fpx:real" units="cmlUnits:dimensionless">1.000000000000e-12</scalar>
+ </parameter>
+ <parameter dictRef="siesta:nkick" name="DM.NumberKick">
+ <scalar dataType="xsd:integer" units="cmlUnits:countable">0</scalar>
+ </parameter>
+ <parameter dictRef="siesta:wmixkick" name="DM.KickMixingWeight">
+ <scalar dataType="fpx:real" units="cmlUnits:dimensionless">5.000000000000e-1</scalar>
+ </parameter>
+ <parameter dictRef="siesta:dDtol" name="DM.Tolerance">
+ <scalar dataType="fpx:real" units="siestaUnits:eAng_3">1.000000000000e-3</scalar>
+ </parameter>
+ <parameter dictRef="siesta:ReqEnergyConv" name="DM.RequireEnergyConvergence">
+ <scalar dataType="xsd:boolean">false</scalar>
+ </parameter>
+ <parameter dictRef="siesta:dEtol" name="DM.EnergyTolerance">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">1.000000000000e-5</scalar>
+ </parameter>
+ <parameter dictRef="siesta:ReqHarrisConv" name="DM.RequireHarrisConvergence">
+ <scalar dataType="xsd:boolean">false</scalar>
+ </parameter>
+ <parameter dictRef="siesta:Harris_tolerance" name="DM.HarrisTolerance">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">7.349806700084e-7</scalar>
+ </parameter>
+ <parameter dictRef="siesta:inspn" name="DM.InitSpinAF">
+ <scalar dataType="xsd:boolean">false</scalar>
+ </parameter>
+ <parameter dictRef="siesta:usesavedm" name="DM.UseSaveDM">
+ <scalar dataType="xsd:boolean">true</scalar>
+ </parameter>
+ <parameter dictRef="siesta:negl" name="NeglNonOverlapInt">
+ <scalar dataType="xsd:boolean">false</scalar>
+ </parameter>
+ <parameter dictRef="siesta:SCFmethod" name="SolutionMethod">
+ <scalar dataType="xsd:string">diagon</scalar>
+ </parameter>
+ <parameter dictRef="siesta:DaC" name="Diag.DivideAndConquer">
+ <scalar dataType="xsd:boolean">true</scalar>
+ </parameter>
+ <parameter dictRef="siesta:MemoryFactor" name="Diag.Memory">
+ <scalar dataType="fpx:real" units="cmlUnits:dimensionless">1.000000000000e0</scalar>
+ </parameter>
+ <parameter dictRef="siesta:etemp" name="ElectronicTemperature">
+ <scalar dataType="fpx:real" units="siestaUnits:Ry">1.837449711227e-3</scalar>
+ </parameter>
+ <parameter dictRef="siesta:fixspin" name="FixSpin">
+ <scalar dataType="xsd:boolean">false</scalar>
+ </parameter>
+ <parameter dictRef="siesta:ts" name="TotalSpin">
+ <scalar dataType="fpx:real" units="siestaUnits:eSpin">0.000000000000e0</scalar>
+ </parameter>
+ <parameter name="MD.TypeOfRun">
+ <scalar dataType="xsd:string">Single-Point</scalar>
+ </parameter>
+ <parameter name="MD.BulkModulus">
+ <scalar dataType="fpx:real" units="siestaUnits:Ry_Bohr__3">6.797730000000e-3</scalar>
+ </parameter>
+ </parameterList>
+ <propertyList dictRef="siesta:kpoints" title="k-points">
+ <property dictRef="siesta:nkpnt">
+ <scalar dataType="xsd:integer" units="cmlUnits:countable">1099</scalar>
+ </property>
+ <kpoint coords="-5.346958699487e-1 0.000000000000e0 -5.346958699487e-1" weight="9.103322712790e-4"/>
+ <kpoint coords="-5.346958699487e-1 8.911597832478e-2 -4.455798916239e-1" weight="9.103322712790e-4"/>
+ <kpoint coords="-5.346958699487e-1 1.782319566496e-1 -3.564639132991e-1" weight="9.103322712790e-4"/>
+ <kpoint coords="-5.346958699487e-1 2.673479349743e-1 -2.673479349743e-1" weight="9.103322712790e-4"/>
+ <kpoint coords="-5.346958699487e-1 3.564639132991e-1 -1.782319566496e-1" weight="9.103322712790e-4"/>
+ <kpoint coords="-5.346958699487e-1 4.455798916239e-1 -8.911597832478e-2" weight="9.103322712790e-4"/>
+ <kpoint coords="-5.346958699487e-1 5.346958699487e-1 0.000000000000e0" weight="9.103322712790e-4"/>
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+ <kpoint coords="1.069391739897e0 -5.346958699487e-1 -5.346958699487e-1" weight="9.103322712790e-4"/>
+ <kpoint coords="1.069391739897e0 -4.455798916239e-1 -4.455798916239e-1" weight="9.103322712790e-4"/>
+ <kpoint coords="1.069391739897e0 -3.564639132991e-1 -3.564639132991e-1" weight="9.103322712790e-4"/>
+ <kpoint coords="1.069391739897e0 -2.673479349743e-1 -2.673479349743e-1" weight="9.103322712790e-4"/>
+ <kpoint coords="1.069391739897e0 -1.782319566496e-1 -1.782319566496e-1" weight="9.103322712790e-4"/>
+ <kpoint coords="1.069391739897e0 -8.911597832478e-2 -8.911597832478e-2" weight="9.103322712790e-4"/>
+ <kpoint coords="1.069391739897e0 0.000000000000e0 0.000000000000e0" weight="9.103322712790e-4"/>
+ <property dictRef="siesta:kcutof">
+ <scalar dataType="fpx:real" units="siestaUnits:angstrom">1.615570390760e1</scalar>
+ </property>
+ </propertyList>
+ <property dictRef="siesta:kscell">
+ <matrix rows="3" columns="3" dataType="xsd:integer" units="siestaUnits:Ang">0 13 0 0 0 13 13 0 0</matrix>
+ </property>
+ <property dictRef="siesta:kdispl">
+ <array size="3" dataType="fpx:real" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 0.000000000000e0</array>
+ </property>
+ <module serial="1" dictRef="Single-Point" role="step">
+ <molecule>
+ <atomArray>
+ <atom elementType="Fe" x3="0.000000000000e0" y3="0.000000000000e0" z3="0.000000000000e0" ref="siesta:e001"/>
+ </atomArray>
+ </molecule>
+ <lattice dictRef="siesta:ucell">
+ <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">1.435000000000e0 1.435000000000e0 1.435000000000e0</latticeVector>
+ <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">1.435000000000e0 -1.435000000000e0 1.435000000000e0</latticeVector>
+ <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">1.435000000000e0 1.435000000000e0 -1.435000000000e0</latticeVector>
+ </lattice>
+ <crystal title="Lattice Parameters">
+ <cellParameter latticeType="real" parameterType="length" units="units:angstrom">2.485493 2.485493 2.485493</cellParameter>
+ <cellParameter latticeType="real" parameterType="angle" units="units:degree">70.528779 70.528779 109.471221</cellParameter>
+ </crystal>
+ <propertyList>
+ <property dictRef="siesta:ntm" title="Mesh">
+ <array size="3" dataType="xsd:integer" units="cmlUnits:countable">16 16 16</array>
+ </property>
+ <property dictRef="siesta:g2max" title="Requested Cut-Off">
+ <scalar dataType="fpx:real" units="siestaUnits:Ry">1.500000000000e2</scalar>
+ </property>
+ <property dictRef="siesta:g2mesh" title="Actual Cut-Off">
+ <scalar dataType="fpx:real" units="siestaUnits:Ry">1.717939370371e2</scalar>
+ </property>
+ </propertyList>
+ <module serial="1" dictRef="SCF" role="step">
+ <propertyList title="Energy Decomposition">
+ <property dictRef="siesta:Ebs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-64.254281</scalar>
+ </property>
+ <property dictRef="siesta:Eions">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">711.951417</scalar>
+ </property>
+ <property dictRef="siesta:Ena">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">22.613146</scalar>
+ </property>
+ <property dictRef="siesta:Ekin">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">769.702259</scalar>
+ </property>
+ <property dictRef="siesta:Enl">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-468.825520</scalar>
+ </property>
+ <property dictRef="siesta:DEna">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000 </scalar>
+ </property>
+ <property dictRef="siesta:DUscf">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000 </scalar>
+ </property>
+ <property dictRef="siesta:DUext">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar>
+ </property>
+ <property dictRef="siesta:Exc">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-393.596676</scalar>
+ </property>
+ <property dictRef="siesta:Ecorrec">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar>
+ </property>
+ <property dictRef="siesta:Emad">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar>
+ </property>
+ <property dictRef="siesta:Emeta">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar>
+ </property>
+ <property dictRef="siesta:Emm">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar>
+ </property>
+ <property dictRef="siesta:Ekinion">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar>
+ </property>
+ <property dictRef="siesta:EharrsK">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-781.882593</scalar>
+ </property>
+ <property dictRef="siesta:EtotK">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.058208</scalar>
+ </property>
+ <property dictRef="siesta:FreeEK">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.060834</scalar>
+ </property>
+ </propertyList>
+ <propertyList title="SCF Cycle">
+ <property dictRef="siesta:Eharrs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-781.8825934</scalar>
+ </property>
+ <property dictRef="siesta:FreeE">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.0608337</scalar>
+ </property>
+ <property dictRef="siesta:Ef">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-5.2100801</scalar>
+ </property>
+ </propertyList>
+ </module>
+ <module serial="2" dictRef="SCF" role="step">
+ <propertyList title="SCF Cycle">
+ <property dictRef="siesta:Eharrs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2935914</scalar>
+ </property>
+ <property dictRef="siesta:FreeE">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.1254302</scalar>
+ </property>
+ <property dictRef="siesta:Ef">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-6.2765515</scalar>
+ </property>
+ </propertyList>
+ </module>
+ <module serial="3" dictRef="SCF" role="step">
+ <propertyList title="SCF Cycle">
+ <property dictRef="siesta:Eharrs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2461493</scalar>
+ </property>
+ <property dictRef="siesta:FreeE">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.1206995</scalar>
+ </property>
+ <property dictRef="siesta:Ef">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-6.0973502</scalar>
+ </property>
+ </propertyList>
+ </module>
+ <module serial="4" dictRef="SCF" role="step">
+ <propertyList title="SCF Cycle">
+ <property dictRef="siesta:Eharrs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2283018</scalar>
+ </property>
+ <property dictRef="siesta:FreeE">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.1813512</scalar>
+ </property>
+ <property dictRef="siesta:Ef">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-5.7868821</scalar>
+ </property>
+ </propertyList>
+ </module>
+ <module serial="5" dictRef="SCF" role="step">
+ <propertyList title="SCF Cycle">
+ <property dictRef="siesta:Eharrs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2258522</scalar>
+ </property>
+ <property dictRef="siesta:FreeE">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.1785109</scalar>
+ </property>
+ <property dictRef="siesta:Ef">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-5.8430087</scalar>
+ </property>
+ </propertyList>
+ </module>
+ <module serial="6" dictRef="SCF" role="step">
+ <propertyList title="SCF Cycle">
+ <property dictRef="siesta:Eharrs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2357224</scalar>
+ </property>
+ <property dictRef="siesta:FreeE">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2236589</scalar>
+ </property>
+ <property dictRef="siesta:Ef">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-5.8035067</scalar>
+ </property>
+ </propertyList>
+ </module>
+ <module serial="7" dictRef="SCF" role="step">
+ <propertyList title="SCF Cycle">
+ <property dictRef="siesta:Eharrs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2340049</scalar>
+ </property>
+ <property dictRef="siesta:FreeE">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2233183</scalar>
+ </property>
+ <property dictRef="siesta:Ef">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-5.8887609</scalar>
+ </property>
+ </propertyList>
+ </module>
+ <module serial="8" dictRef="SCF" role="step">
+ <propertyList title="SCF Cycle">
+ <property dictRef="siesta:Eharrs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2362405</scalar>
+ </property>
+ <property dictRef="siesta:FreeE">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2334141</scalar>
+ </property>
+ <property dictRef="siesta:Ef">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-5.9078262</scalar>
+ </property>
+ </propertyList>
+ </module>
+ <module serial="9" dictRef="SCF" role="step">
+ <propertyList title="SCF Cycle">
+ <property dictRef="siesta:Eharrs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2370593</scalar>
+ </property>
+ <property dictRef="siesta:FreeE">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2354609</scalar>
+ </property>
+ <property dictRef="siesta:Ef">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-5.9089538</scalar>
+ </property>
+ </propertyList>
+ </module>
+ <module serial="10" dictRef="SCF" role="step">
+ <propertyList title="SCF Cycle">
+ <property dictRef="siesta:Eharrs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2414185</scalar>
+ </property>
+ <property dictRef="siesta:FreeE">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2387442</scalar>
+ </property>
+ <property dictRef="siesta:Ef">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-5.8739885</scalar>
+ </property>
+ </propertyList>
+ </module>
+ <module serial="11" dictRef="SCF" role="step">
+ <propertyList title="SCF Cycle">
+ <property dictRef="siesta:Eharrs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2409981</scalar>
+ </property>
+ <property dictRef="siesta:FreeE">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2349417</scalar>
+ </property>
+ <property dictRef="siesta:Ef">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-5.8783627</scalar>
+ </property>
+ </propertyList>
+ </module>
+ <module serial="12" dictRef="SCF" role="step">
+ <propertyList title="SCF Cycle">
+ <property dictRef="siesta:Eharrs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2418466</scalar>
+ </property>
+ <property dictRef="siesta:FreeE">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2329660</scalar>
+ </property>
+ <property dictRef="siesta:Ef">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-5.8726534</scalar>
+ </property>
+ </propertyList>
+ </module>
+ <module serial="13" dictRef="SCF" role="step">
+ <propertyList title="SCF Cycle">
+ <property dictRef="siesta:Eharrs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2418965</scalar>
+ </property>
+ <property dictRef="siesta:FreeE">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2307542</scalar>
+ </property>
+ <property dictRef="siesta:Ef">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-5.8783433</scalar>
+ </property>
+ </propertyList>
+ </module>
+ <module serial="14" dictRef="SCF" role="step">
+ <propertyList title="SCF Cycle">
+ <property dictRef="siesta:Eharrs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2419290</scalar>
+ </property>
+ <property dictRef="siesta:FreeE">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2309255</scalar>
+ </property>
+ <property dictRef="siesta:Ef">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-5.8845089</scalar>
+ </property>
+ </propertyList>
+ </module>
+ <module serial="15" dictRef="SCF" role="step">
+ <propertyList title="SCF Cycle">
+ <property dictRef="siesta:Eharrs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2420136</scalar>
+ </property>
+ <property dictRef="siesta:FreeE">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2375685</scalar>
+ </property>
+ <property dictRef="siesta:Ef">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-5.8936654</scalar>
+ </property>
+ </propertyList>
+ </module>
+ <module serial="16" dictRef="SCF" role="step">
+ <propertyList title="SCF Cycle">
+ <property dictRef="siesta:Eharrs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2420680</scalar>
+ </property>
+ <property dictRef="siesta:FreeE">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2388586</scalar>
+ </property>
+ <property dictRef="siesta:Ef">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-5.8932534</scalar>
+ </property>
+ </propertyList>
+ </module>
+ <module serial="17" dictRef="SCF" role="step">
+ <propertyList title="SCF Cycle">
+ <property dictRef="siesta:Eharrs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2424227</scalar>
+ </property>
+ <property dictRef="siesta:FreeE">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2457366</scalar>
+ </property>
+ <property dictRef="siesta:Ef">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-5.8862524</scalar>
+ </property>
+ </propertyList>
+ </module>
+ <module serial="18" dictRef="SCF" role="step">
+ <propertyList title="SCF Cycle">
+ <property dictRef="siesta:Eharrs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2424421</scalar>
+ </property>
+ <property dictRef="siesta:FreeE">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2456232</scalar>
+ </property>
+ <property dictRef="siesta:Ef">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-5.8872294</scalar>
+ </property>
+ </propertyList>
+ </module>
+ <module serial="19" dictRef="SCF" role="step">
+ <propertyList title="SCF Cycle">
+ <property dictRef="siesta:Eharrs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2425309</scalar>
+ </property>
+ <property dictRef="siesta:FreeE">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2426500</scalar>
+ </property>
+ <property dictRef="siesta:Ef">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-5.8957894</scalar>
+ </property>
+ </propertyList>
+ </module>
+ <module serial="20" dictRef="SCF" role="step">
+ <propertyList title="SCF Cycle">
+ <property dictRef="siesta:Eharrs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2425210</scalar>
+ </property>
+ <property dictRef="siesta:FreeE">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2412273</scalar>
+ </property>
+ <property dictRef="siesta:Ef">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-5.8954676</scalar>
+ </property>
+ </propertyList>
+ </module>
+ <module serial="21" dictRef="SCF" role="step">
+ <propertyList title="SCF Cycle">
+ <property dictRef="siesta:Eharrs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2425217</scalar>
+ </property>
+ <property dictRef="siesta:FreeE">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2407019</scalar>
+ </property>
+ <property dictRef="siesta:Ef">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-5.8940860</scalar>
+ </property>
+ </propertyList>
+ </module>
+ <module serial="22" dictRef="SCF" role="step">
+ <propertyList title="SCF Cycle">
+ <property dictRef="siesta:Eharrs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2425616</scalar>
+ </property>
+ <property dictRef="siesta:FreeE">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2424075</scalar>
+ </property>
+ <property dictRef="siesta:Ef">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-5.8898484</scalar>
+ </property>
+ </propertyList>
+ </module>
+ <module serial="23" dictRef="SCF" role="step">
+ <propertyList title="SCF Cycle">
+ <property dictRef="siesta:Eharrs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2425781</scalar>
+ </property>
+ <property dictRef="siesta:FreeE">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2433543</scalar>
+ </property>
+ <property dictRef="siesta:Ef">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-5.8893192</scalar>
+ </property>
+ </propertyList>
+ </module>
+ <module serial="24" dictRef="SCF" role="step">
+ <propertyList title="SCF Cycle">
+ <property dictRef="siesta:Eharrs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2425949</scalar>
+ </property>
+ <property dictRef="siesta:FreeE">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2455003</scalar>
+ </property>
+ <property dictRef="siesta:Ef">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-5.8930025</scalar>
+ </property>
+ </propertyList>
+ </module>
+ <module title="SCF Finalization">
+ <propertyList title="Final KS Energy">
+ <property dictRef="siesta:E_KS">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.242600</scalar>
+ </property>
+ <property dictRef="siesta:E_KS_egg">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.242600</scalar>
+ </property>
+ </propertyList>
+ <propertyList title="Forces">
+ <property dictRef="siesta:forces">
+ <matrix rows="3" columns="1" dataType="fpx:real" units="siestaUnits:evpa">-4.567234759922e-13 2.908267016804e-13 -2.466306770358e-12</matrix>
+ </property>
+ <property dictRef="siesta:ftot">
+ <array size="3" dataType="fpx:real" units="siestaUnits:evpa">-4.567234759922e-13 2.908267016804e-13 -2.466306770358e-12</array>
+ </property>
+ <property dictRef="siesta:fmax">
+ <scalar dataType="fpx:real" units="siestaUnits:evpa">2.466306770358e-12</scalar>
+ </property>
+ <property dictRef="siesta:fres">
+ <scalar dataType="fpx:real" units="siestaUnits:evpa">1.457834648768e-12</scalar>
+ </property>
+ <property dictRef="siesta:cfmax">
+ <scalar dataType="fpx:real" units="siestaUnits:evpa">2.466306770358e-12</scalar>
+ </property>
+ </propertyList>
+ <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
+ <propertyList title="SpinUp">
+ <propertyList title="Fe">
+ <property title="Orbital list">
+ <array size="15" delimiter=" " dataType="xsd:string">4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx </array>
+ </property>
+ <propertyList title="atom 1">
+ <property title="Atomic Charge">
+ <scalar dataType="fpx:real" units="siestaUnits:e">5.157697946349e0</scalar>
+ </property>
+ <property title="Orbital Charges">
+ <array size="15" dataType="fpx:real" units="siestaUnits:e">-1.511739424258e-1 4.459036955750e-1 9.052908922743e-1 9.052908840211e-1 9.677885475432e-1 9.052908840217e-1 9.677882188938e-1 -2.855506684443e-2 -2.855506673139e-2 -2.197624811804e-2 -2.855506673234e-2 -2.197597088528e-2 1.137120664103e-1 1.137120529362e-1 1.137120664107e-1</array>
+ </property>
+ </propertyList>
+ </propertyList>
+ <property title="Total Charge">
+ <scalar dataType="fpx:real" units="siestaUnits:e">5.157697946349e0</scalar>
+ </property>
+ </propertyList>
+ <propertyList title="SpinDown">
+ <propertyList title="Fe">
+ <property title="Orbital list">
+ <array size="15" delimiter=" " dataType="xsd:string">4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx </array>
+ </property>
+ <propertyList title="atom 1">
+ <property title="Atomic Charge">
+ <scalar dataType="fpx:real" units="siestaUnits:e">2.842302053651e0</scalar>
+ </property>
+ <property title="Orbital Charges">
+ <array size="15" dataType="fpx:real" units="siestaUnits:e">-2.437965434243e-1 5.443319058326e-1 5.382347936266e-1 5.382348146163e-1 3.430995690607e-1 5.382348146181e-1 3.430993439203e-1 -4.971425836890e-2 -4.971425991879e-2 -4.237419969883e-2 -4.971425991976e-2 -4.237413103654e-2 1.582514946796e-1 1.582514749834e-1 1.582514946806e-1</array>
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diff --git a/parser/parser-siesta/Fe/INPUT_TMP.24285 b/parser/parser-siesta/Fe/INPUT_TMP.24285
new file mode 100644
index 0000000..72ef819
--- /dev/null
+++ b/parser/parser-siesta/Fe/INPUT_TMP.24285
@@ -0,0 +1,70 @@
+# $Id: Fe.fdf,v 1.1 1999/04/20 12:52:43 emilio Exp $
+# -----------------------------------------------------------------------------
+# FDF for bcc iron
+#
+# GGA, Ferromagnetic.
+# Scalar-relativistic pseudopotential with non-linear partial-core correction
+#
+# E. Artacho, April 1999
+# -----------------------------------------------------------------------------
+SystemName bcc Fe ferro GGA # Descriptive name of the system
+SystemLabel Fe # Short name for naming files
+# Output options
+WriteCoorStep
+WriteMullikenPop 1
+# Species and atoms
+NumberOfSpecies 1
+NumberOfAtoms 1
+%block ChemicalSpeciesLabel
+ 1 26 Fe
+%endblock ChemicalSpeciesLabel
+# Basis
+PAO.EnergyShift 50 meV
+PAO.BasisSize DZP
+%block PAO.Basis
+ Fe 2
+ 0 2 P
+ 6. 0.
+ 2 2
+ 0. 0.
+%endblock PAO.Basis
+LatticeConstant 2.87 Ang
+%block LatticeVectors
+ 0.50000 0.500000 0.500000
+ 0.50000 -0.500000 0.500000
+ 0.50000 0.500000 -0.500000
+%endblock LatticeVectors
+KgridCutoff 15. Ang
+%block BandLines
+ 1 0.00000 0.000000 0.000000 \Gamma
+ 40 2.00000 0.000000 0.000000 H
+ 28 1.00000 1.000000 0.000000 N
+ 28 0.00000 0.000000 0.000000 \Gamma
+ 34 1.00000 1.000000 1.000000 P
+%endblock BandLines
+xc.functional GGA # Exchange-correlation functional
+xc.authors PBE # Exchange-correlation version
+SpinPolarized true # Logical parameters are: yes or no
+MeshCutoff 150. Ry # Mesh cutoff. real space mesh
+# SCF options
+MaxSCFIterations 40 # Maximum number of SCF iter
+DM.MixingWeight 0.1 # New DM amount for next SCF cycle
+DM.Tolerance 1.d-3 # Tolerance in maximum difference
+ # between input and output DM
+DM.UseSaveDM true # to use continuation files
+DM.NumberPulay 3
+SolutionMethod diagon # OrderN or Diagon
+ElectronicTemperature 25 meV # Temp. for Fermi smearing
+# MD options
+MD.TypeOfRun cg # Type of dynamics:
+MD.NumCGsteps 0 # Number of CG steps for
+ # coordinate optimization
+MD.MaxCGDispl 0.1 Ang # Maximum atomic displacement
+ # in one CG step (Bohr)
+MD.MaxForceTol 0.04 eV/Ang # Tolerance in the maximum
+ # atomic force (Ry/Bohr)
+# Atomic coordinates
+AtomicCoordinatesFormat Fractional
+%block AtomicCoordinatesAndAtomicSpecies
+ 0.000000000000 0.000000000000 0.000000000000 1
+%endblock AtomicCoordinatesAndAtomicSpecies
diff --git a/parser/parser-siesta/Fe/NON_TRIMMED_KP_LIST b/parser/parser-siesta/Fe/NON_TRIMMED_KP_LIST
new file mode 100644
index 0000000..de1cfde
--- /dev/null
+++ b/parser/parser-siesta/Fe/NON_TRIMMED_KP_LIST
@@ -0,0 +1,1184 @@
+ 1183
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+ 2 -0.534696 0.089116 -0.445580 0.000455
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diff --git a/parser/parser-siesta/Fe/OCCS b/parser/parser-siesta/Fe/OCCS
new file mode 100644
index 0000000..8b4b5f8
--- /dev/null
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diff --git a/parser/parser-siesta/Fe/TIMES b/parser/parser-siesta/Fe/TIMES
new file mode 100644
index 0000000..52f1c46
--- /dev/null
+++ b/parser/parser-siesta/Fe/TIMES
@@ -0,0 +1,69 @@
+
+timer: Number of nodes = 2
+timer: Busiest calculating node was node = 1
+timer: Times refer to node = 1
+timer: Total elapsed wall-clock time (sec) = 137.882
+timer: CPU times (sec):
+Calc: Sum, Avge, myNode, Avg/Max = 275.804 137.902 137.965 1.000
+No communications time available. Compile with -DMPI_TIMING
+Tot: Sum, Avge, myNode, Avg/Max = 275.804 137.902 137.965 1.000
+Program times printed if > 0.000E+00 of total
+
+Program Calls Prg.com Prg.com Prg.tot Prg.tot Nod.avg
+ /Tot.com /Tot.tot/Nod.max
+siesta 1 0.000 0.0000 137.965 1.0000 1.000
+Setup 1 0.000 0.0000 0.467 0.0034 0.891
+bands 3 0.000 0.0000 0.288 0.0021 0.993
+IterGeom 1 0.000 0.0000 136.559 0.9898 0.999
+state_init 1 0.000 0.0000 0.387 0.0028 0.796
+hsparse 1 0.000 0.0000 0.007 0.0001 0.818
+overlap 1 0.000 0.0000 0.170 0.0012 0.917
+Setup_H0 1 0.000 0.0000 1.630 0.0118 1.000
+kinefsm 2 0.000 0.0000 0.159 0.0012 0.904
+nlefsm 2 0.000 0.0000 1.897 0.0137 0.991
+DHSCF_Init 1 0.000 0.0000 0.207 0.0015 0.877
+DHSCF1 1 0.000 0.0000 0.019 0.0001 1.000
+INITMESH 3 0.000 0.0000 0.054 0.0004 0.500
+DHSCF2 1 0.000 0.0000 0.188 0.0014 0.862
+REMESH 1 0.000 0.0000 0.084 0.0006 0.685
+SPLOAD 2 0.000 0.0000 0.054 0.0004 0.500
+PHION 1 0.000 0.0000 0.079 0.0006 0.988
+POISON 26 0.000 0.0000 0.050 0.0004 0.600
+fft 52 0.000 0.0000 0.050 0.0004 0.590
+IterSCF 24 0.000 0.0000 133.617 0.9685 1.000
+setup_H 24 0.000 0.0000 3.057 0.0222 0.996
+DHSCF 25 0.000 0.0000 3.288 0.0238 1.000
+DHSCF3 25 0.000 0.0000 3.165 0.0229 0.999
+rhoofd 25 0.000 0.0000 1.396 0.0101 0.987
+cellXC 25 0.000 0.0000 0.177 0.0013 0.991
+vmat 25 0.000 0.0000 1.539 0.0112 1.000
+compute_dm 24 0.000 0.0000 130.403 0.9452 1.000
+diagon 24 0.000 0.0000 128.766 0.9333 0.994
+c-eigval 53014 0.000 0.0000 54.607 0.3958 1.000
+c-buildHS 53014 0.000 0.0000 2.043 0.0148 0.786
+cdiag 105766 0.000 0.0000 121.516 0.8808 0.971
+cdiag1 105766 0.000 0.0000 1.973 0.0143 0.522
+cdiag2 105766 0.000 0.0000 4.314 0.0313 0.708
+cdiag3 105766 0.000 0.0000 79.336 0.5750 0.818
+cdiag4 105766 0.000 0.0000 7.145 0.0518 0.957
+c-eigvec 52752 0.000 0.0000 72.091 0.5225 0.987
+c-buildD 52752 0.000 0.0000 1.702 0.0123 0.743
+MIXER 23 0.000 0.0000 0.029 0.0002 0.776
+WriteDM 24 0.000 0.0000 0.133 0.0010 0.947
+PostSCF 1 0.000 0.0000 0.920 0.0067 0.999
+DHSCF4 1 0.000 0.0000 0.124 0.0009 0.981
+dfscf 1 0.000 0.0000 0.112 0.0008 0.979
+overfsm 1 0.000 0.0000 0.003 0.0000 0.749
+No communications time available. Compile with -DMPI_TIMING
+
+Definitions:
+Program: Name of a time-profiled routine (or code section)
+Calls: Number of profiled calls to a program
+Prg.com: CPU time in communications in one program in one node
+Tot.com: CPU time in communications in all progs. in one node
+Prg.tot: total CPU time in one program in one node
+Tot.tot: total CPU time in all programs in one node
+Nod.avg: average calculation time in one program across nodes
+Nod.max: maximum calculation time in one program across nodes
+Calculation time: CPU time excluding communications
+
diff --git a/parser/parser-siesta/Fe/err.out.log b/parser/parser-siesta/Fe/err.out.log
new file mode 100644
index 0000000..e69de29
diff --git a/parser/parser-siesta/Fe/fdf-24349.log b/parser/parser-siesta/Fe/fdf-24349.log
new file mode 100644
index 0000000..c3e64da
--- /dev/null
+++ b/parser/parser-siesta/Fe/fdf-24349.log
@@ -0,0 +1,343 @@
+SystemName bcc Fe ferro GGA
+SystemLabel Fe
+XML.Write T # default value
+XML.AbortOnErrors F # default value
+XML.AbortOnWarnings F # default value
+timer_report_threshold 0.000000000 # default value
+UseTreeTimer F # default value
+alloc_report_level 0 # default value
+alloc_report_threshold 0.000000000 # default value
+xc.functional GGA
+xc.authors PBE
+MM.Cutoff 30.00000000 Bohr # default value
+MM.UnitsEnergy eV # default value
+MM.UnitsDistance Ang # default value
+WriteIonPlotFiles F # default value
+Atom.Debug.KB.Generation F # default value
+KB.New.Reference.Orbitals F # default value
+user-basis F # default value
+user-basis-netcdf F # default value
+ReparametrizePseudos F # default value
+Restricted.Radial.Grid T # default value
+Rmax.Radial.Grid 0.000000000 # default value
+PAO.BasisSize DZP
+PAO.BasisType split # default value
+PAO.SoftDefault F # default value
+PAO.SoftInnerRadius 0.9000000000 # default value
+PAO.SoftPotential 40.00000000 # default value
+PAO.SplitNorm 0.1500000000 # default value
+PAO.SplitNormH -1.000000000 # default value
+Number_of_species 1
+%block Chemical_species_label
+ 1 26 Fe
+%endblock Chemical_species_label
+%block PAO.Basis
+ Fe 2
+ 0 2 P
+ 6. 0.
+ 2 2
+ (Backspace to) | 2 2|
+ 2 2
+ 0. 0.
+%endblock PAO.Basis
+%endblock PAO.Basis
+FilterCutoff 0.000000000 Ry # default value
+FilterTol 0.000000000 Ry # default value
+KB.Rmax 6.000000000 Bohr # default value
+PAO.EnergyShift 0.3674899422E-02 Ry
+# above item originally: PAO.EnergyShift 50.00000000 meV
+PAO.SplitTailNorm F # default value
+PAO.FixSplitTable F # default value
+PAO.NewSplitCode F # default value
+PAO.Filter F # default value
+PAO.Keep.Findp.Bug F # default value
+PAO.Filter F # default value
+PAO.Filter F # default value
+PAO.Filter F # default value
+PAO.OldStylePolorbs T # default value
+PAO.SplitTailNorm F # default value
+PAO.FixSplitTable F # default value
+PAO.NewSplitCode F # default value
+PAO.Filter F # default value
+Vna.Filter F # default value
+PCC.Filter F # default value
+PAO.BasisType split # default value
+Atom-Setup-Only F # default value
+UseStructFile F # default value
+MD.UseStructFile F # default value
+LatticeConstant 5.423516139 Bohr
+# above item originally: LatticeConstant 2.870000000 Ang
+%block LatticeVectors
+%block LatticeVectors
+ 0.50000 0.500000 0.500000
+ 0.50000 -0.500000 0.500000
+ 0.50000 0.500000 -0.500000
+AtomicCoordinatesFormat Fractional
+NumberOfAtoms 1
+ZM.UnitsLength Bohr # default value
+ZM.UnitsAngle rad # default value
+ZM.ForceTolLength 0.1555740000E-02 Ry/Bohr # default value
+ZM.ForceTolAngle 0.3565490000E-02 Ry/rad # default value
+ZM.MaxDisplLength 0.2000000000 Bohr # default value
+ZM.MaxDisplAngle 0.3000000000E-02 rad # default value
+ZM.CalcAllForces F # default value
+%block AtomicCoordinatesAndAtomicSpecies
+ 0.000000000000 0.000000000000 0.000000000000 1
+UseSaveData F # default value
+MD.UseSaveXV F # default value
+MD.UseSaveZM F # default value
+WriteCoorInitial T # default value
+MD.TypeOfRun cg
+MaxBondDistance 6.000000000 Bohr # default value
+Output-Structure-Only F # default value
+WriteCoorXmol F # default value
+SpinPolarized T
+NonCollinearSpin F # default value
+HSetupOnly F # default value
+LongOutput F # default value
+WriteDenchar F # default value
+WriteMullikenPop 1
+WriteHirshfeldPop F # default value
+WriteVoronoiPop F # default value
+PartialChargesAtEveryGeometry F # default value
+PartialChargesAtEveryScfStep F # default value
+MeshCutoff 150.0000000 Ry
+# above item originally: MeshCutoff 150.0000000 Ry
+NetCharge 0.000000000 # default value
+MinSCFIterations 0 # default value
+MaxSCFIterations 40
+SCFMustConverge F # default value
+MixHamiltonian F # default value
+TS.MixH F # default value
+MixCharge F # default value
+Compat-pre-v4-DM-H F # default value
+SCF.MixAfterConvergence F # default value
+SCF.Recompute-H-After-Scf F # default value
+DM.NumberPulay 3
+DM.NumberBroyden 0 # default value
+DM.FIRE.Mixing F # default value
+DM.MixSCF1 F # default value
+DM.PulayOnFile F # default value
+DM.Pulay.Avoid.First.After.Kick F # default value
+DM.MixingWeight 0.1000000000
+DM.OccupancyTolerance 0.1000000000E-11 # default value
+DM.NumberKick 0 # default value
+DM.KickMixingWeight 0.5000000000 # default value
+DM.Tolerance 0.1000000000E-02
+DM.RequireEnergyConvergence F # default value
+DM.EnergyTolerance 0.7349806700E-06 Ry # default value
+DM.RequireHarrisConvergence F # default value
+DM.HarrisTolerance 0.7349806700E-06 Ry # default value
+MonitorForcesInSCF F # default value
+DM.InitSpinAF F # default value
+UseSaveData F # default value
+DM.UseSaveDM T
+NeglNonOverlapInt F # default value
+SolutionMethod diagon
+Diag.DivideAndConquer T # default value
+Diag.Memory 1.000000000 # default value
+ElectronicTemperature 0.1837449711E-02 Ry
+# above item originally: ElectronicTemperature 25.00000000 meV
+FixSpin F # default value
+ON.MaxNumIter 1000 # default value
+ON.etol 0.1000000000E-07 # default value
+ON.eta 0.000000000 Ry # default value
+ON.eta_alpha 0.000000000 Ry # default value
+ON.eta_beta 0.000000000 Ry # default value
+On.RcLWF 9.500000000 Bohr # default value
+ON.UseSaveLWF F # default value
+ON.functional kim # default value
+ON.ChemicalPotentialUse F # default value
+ON.ChemicalPotential F # default value
+ON.ChemicalPotentialRc 9.500000000 Bohr # default value
+ON.ChemicalPotentialTemperature 0.5000000000E-01 Ry # default value
+ON.ChemicalPotentialOrder 100 # default value
+MD.VariableCell F # default value
+compat-pre-v4-dynamics F # default value
+MD.TypeOfRun cg
+MD.UseSaveCG F # default value
+Optim.Broyden F # default value
+MD.NumCGsteps 0
+MD.MaxCGDispl 0.1889726878 Bohr
+# above item originally: MD.MaxCGDispl 0.1000000000 Ang
+MD.MaxForceTol 0.1555739508E-02 Ry/Bohr
+# above item originally: MD.MaxForceTol 0.4000000000E-01 eV/Ang
+MD.MaxStressTol 0.6797730000E-04 Ry/Bohr**3 # default value
+MD.InitialTimeStep 1 # default value
+MD.FinalTimeStep 1 # default value
+MD.LengthTimeStep 1.000000000 fs # default value
+MD.Quench F # default value
+MD.FireQuench F # default value
+MD.InitialTemperature 0.000000000 K # default value
+MD.TargetTemperature 0.000000000 K # default value
+MD.TargetPressure 0.000000000 Ry/Bohr**3 # default value
+MD.NoseMass 100.0000000 Ry*fs**2 # default value
+MD.ParrinelloRahmanMass 100.0000000 Ry*fs**2 # default value
+MD.AnnealOption TemperatureAndPressure # default value
+MD.TauRelax 100.0000000 fs # default value
+MD.BulkModulus 0.6797730000E-02 Ry/Bohr**3 # default value
+MD.FCDispl 0.4000000000E-01 Bohr # default value
+MD.FCfirst 1 # default value
+MD.FClast 1 # default value
+UseSpatialDecomposition F # default value
+UseDomainDecomposition F # default value
+Harris_functional F # default value
+WriteKpoints F # default value
+WriteForces F # default value
+WriteDM T # default value
+WriteDM.NetCDF F # default value
+WriteDM.History.NetCDF F # default value
+WriteDMHS.NetCDF F # default value
+WriteDMHS.History.NetCDF F # default value
+SCF.Read.Charge.NetCDF F # default value
+SCF.Read.Deformation.Charge.NetCDF F # default value
+SaveInitialChargeDensity F # default value
+UseNewDiagk F # default value
+WriteBands F # default value
+WriteKbands F # default value
+WriteEigenvalues F # default value
+WriteCoorStep T # label by itself
+WriteMDhistory F # default value
+WriteMDXmol F # default value
+UseSaveData F # default value
+SaveHS F # default value
+FixAuxiliaryCell F # default value
+NaiveAuxiliaryCell F # default value
+ReInitialiseDM T # default value
+DM.AllowReuse T # default value
+DM.AllowExtrapolation T # default value
+DM.NormalizationTolerance 0.1000000000E-04 # default value
+DM.NormalizeDuringSCF T # default value
+MullikenInSCF F # default value
+WarningMinimumAtomicDistance 1.000000000 Bohr # default value
+BornCharge F # default value
+ChangeKgridInMD F # default value
+Diag.ParallelOverK F # default value
+MD.RelaxCellOnly F # default value
+MD.RemoveIntraMolecularPressure F # default value
+COOP.Write F # default value
+SaveRho F # default value
+SaveDeltaRho F # default value
+SaveRhoXC F # default value
+SaveElectrostaticPotential F # default value
+SaveNeutralAtomPotential F # default value
+SaveTotalPotential F # default value
+SaveIonicCharge F # default value
+SaveBaderCharge F # default value
+SaveTotalCharge F # default value
+Siesta2Wannier90.WriteMmn F # default value
+Siesta2Wannier90.WriteUnk F # default value
+Siesta2Wannier90.WriteAmn F # default value
+Siesta2Wannier90.WriteEig F # default value
+Siesta2Wannier90.NumberOfBandsUp 0 # default value
+Siesta2Wannier90.NumberOfBandsDown 0 # default value
+Siesta2Wannier90.NumberOfBands 0 # default value
+RcSpatial 0.000000000 Bohr # default value
+ProcessorGridX 1 # default value
+ProcessorGridY 1 # default value
+ProcessorGridZ 1 # default value
+processorY 1 # default value
+blocksize 8 # default value
+NumberOfEigenStates 15 # default value
+TimeReversalSymmetryForKpoints T # default value
+kgrid_cutoff 28.34590317 Bohr
+# above item originally: kgrid_cutoff 15.00000000 Ang
+%block BandLines
+BandLines
+BandLinesScale pi/a # default value
+LatticeConstant 5.423516139 Bohr
+# above item originally: LatticeConstant 2.870000000 Ang
+%block BandLines
+ 1 0.00000 0.000000 0.000000 \Gamma
+ 40 2.00000 0.000000 0.000000 H
+ 28 1.00000 1.000000 0.000000 N
+ 28 0.00000 0.000000 0.000000 \Gamma
+ 34 1.00000 1.000000 1.000000 P
+%endblock BandLines
+%block BandLines
+BandLines
+BandLinesScale pi/a # default value
+LatticeConstant 5.423516139 Bohr
+# above item originally: LatticeConstant 2.870000000 Ang
+%block BandLines
+ 1 0.00000 0.000000 0.000000 \Gamma
+ 40 2.00000 0.000000 0.000000 H
+ 28 1.00000 1.000000 0.000000 N
+ 28 0.00000 0.000000 0.000000 \Gamma
+ 34 1.00000 1.000000 1.000000 P
+%endblock BandLines
+LongOutput F # default value
+WriteWaveFunctions F # default value
+ForceAuxCell F # default value
+AtomicCoordinatesFormat Fractional
+AtomCoorFormatOut Fractional # default value
+LatticeConstant 5.423516139 Bohr
+# above item originally: LatticeConstant 2.870000000 Ang
+DM.FormattedFiles F # default value
+DM.FormattedInput F # default value
+DM.FormattedOutput F # default value
+SCF.Pulay.Damping -1.000000000 # default value
+SCF.MixingWeightAfterPulay 0.5000000000 # default value
+SCF.PulayMinimumHistory 2 # default value
+SCF.PulayDmaxRegion 1000.000000 # default value
+SCF.LinearMixingAfterPulay F # default value
+SCF.Pulay.UseSVD F # default value
+SCF.Pulay.DebugSVD T # default value
+SCF.Pulay.RcondSVD 0.1000000000E-07 # default value
+MeshSubDivisions 2 # default value
+LatticeConstant 5.423516139 Bohr
+# above item originally: LatticeConstant 2.870000000 Ang
+%block LatticeVectors
+%block LatticeVectors
+ 0.50000 0.500000 0.500000
+ 0.50000 -0.500000 0.500000
+ 0.50000 0.500000 -0.500000
+PROCS_PER_NODE 4 # default value
+PROCS_PER_NODE 4 # default value
+DirectPhi F # default value
+SimulateDoping F # default value
+Diag.ParallelOverK F # default value
+LatticeConstant 5.423516139 Bohr
+# above item originally: LatticeConstant 2.870000000 Ang
+%block LatticeVectors
+%block LatticeVectors
+ 0.50000 0.500000 0.500000
+ 0.50000 -0.500000 0.500000
+ 0.50000 0.500000 -0.500000
+Diag.AllInOne F # default value
+Diag.DivideAndConquer T # default value
+Diag.NoExpert F # default value
+Diag.PreRotate F # default value
+Diag.Use2D T # default value
+SingleExcitation F # default value
+OccupationFunction FD # default value
+OccupationFunction FD # default value
+SCF.Want.Variational.EKS F # default value
+SCF.Want.Variational.EKS F # default value
+SCF.Want.Variational.EKS F # default value
+SCF.Want.Variational.EKS F # default value
+SCF.Want.Variational.EKS F # default value
+SCF.Want.Variational.EKS F # default value
+SCF.Want.Variational.EKS F # default value
+SCF.Want.Variational.EKS F # default value
+SCF.Want.Variational.EKS F # default value
+SCF.Want.Variational.EKS F # default value
+SCF.Want.Variational.EKS F # default value
+SCF.Want.Variational.EKS F # default value
+SCF.Want.Variational.EKS F # default value
+SCF.Want.Variational.EKS F # default value
+SCF.Want.Variational.EKS F # default value
+SCF.Want.Variational.EKS F # default value
+SCF.Want.Variational.EKS F # default value
+SCF.Want.Variational.EKS F # default value
+SCF.Want.Variational.EKS F # default value
+SCF.Want.Variational.EKS F # default value
+SCF.Want.Variational.EKS F # default value
+SCF.Want.Variational.EKS F # default value
+SCF.Want.Variational.EKS F # default value
+SCF.Want.Variational.EKS F # default value
+WriteCoorXmol F # default value
+WriteCoorCerius F # default value
+WFS.Write.For.Bands F # default value
+BasisPressure 0.2000000000 GPa # default value
+OpticalCalculation F # default value
diff --git a/parser/parser-siesta/Fe/out b/parser/parser-siesta/Fe/out
new file mode 100644
index 0000000..f770c97
--- /dev/null
+++ b/parser/parser-siesta/Fe/out
@@ -0,0 +1,532 @@
+Siesta Version: siesta-4.0--500
+Architecture : mpiifort
+Compiler flags: mpiifort -O2
+PP flags : -DMPI -DFC_HAVE_FLUSH -DFC_HAVE_ABORT
+PARALLEL version
+
+* Running on 2 nodes in parallel
+>> Start of run: 7-JUL-2016 9:10:12
+
+ ***********************
+ * WELCOME TO SIESTA *
+ ***********************
+
+reinit: Reading from standard input
+************************** Dump of input data file ****************************
+# $Id: Fe.fdf,v 1.1 1999/04/20 12:52:43 emilio Exp $
+# -----------------------------------------------------------------------------
+# FDF for bcc iron
+#
+# GGA, Ferromagnetic.
+# Scalar-relativistic pseudopotential with non-linear partial-core correction
+#
+# E. Artacho, April 1999
+# -----------------------------------------------------------------------------
+SystemName bcc Fe ferro GGA # Descriptive name of the system
+SystemLabel Fe # Short name for naming files
+# Output options
+WriteCoorStep
+WriteMullikenPop 1
+# Species and atoms
+NumberOfSpecies 1
+NumberOfAtoms 1
+%block ChemicalSpeciesLabel
+ 1 26 Fe
+%endblock ChemicalSpeciesLabel
+# Basis
+PAO.EnergyShift 50 meV
+PAO.BasisSize DZP
+%block PAO.Basis
+ Fe 2
+ 0 2 P
+ 6. 0.
+ 2 2
+ 0. 0.
+%endblock PAO.Basis
+LatticeConstant 2.87 Ang
+%block LatticeVectors
+ 0.50000 0.500000 0.500000
+ 0.50000 -0.500000 0.500000
+ 0.50000 0.500000 -0.500000
+%endblock LatticeVectors
+KgridCutoff 15. Ang
+%block BandLines
+ 1 0.00000 0.000000 0.000000 \Gamma
+ 40 2.00000 0.000000 0.000000 H
+ 28 1.00000 1.000000 0.000000 N
+ 28 0.00000 0.000000 0.000000 \Gamma
+ 34 1.00000 1.000000 1.000000 P
+%endblock BandLines
+xc.functional GGA # Exchange-correlation functional
+xc.authors PBE # Exchange-correlation version
+SpinPolarized true # Logical parameters are: yes or no
+MeshCutoff 150. Ry # Mesh cutoff. real space mesh
+# SCF options
+MaxSCFIterations 40 # Maximum number of SCF iter
+DM.MixingWeight 0.1 # New DM amount for next SCF cycle
+DM.Tolerance 1.d-3 # Tolerance in maximum difference
+ # between input and output DM
+DM.UseSaveDM true # to use continuation files
+DM.NumberPulay 3
+SolutionMethod diagon # OrderN or Diagon
+ElectronicTemperature 25 meV # Temp. for Fermi smearing
+# MD options
+MD.TypeOfRun cg # Type of dynamics:
+MD.NumCGsteps 0 # Number of CG steps for
+ # coordinate optimization
+MD.MaxCGDispl 0.1 Ang # Maximum atomic displacement
+ # in one CG step (Bohr)
+MD.MaxForceTol 0.04 eV/Ang # Tolerance in the maximum
+ # atomic force (Ry/Bohr)
+# Atomic coordinates
+AtomicCoordinatesFormat Fractional
+%block AtomicCoordinatesAndAtomicSpecies
+ 0.000000000000 0.000000000000 0.000000000000 1
+%endblock AtomicCoordinatesAndAtomicSpecies
+************************** End of input data file *****************************
+
+reinit: -----------------------------------------------------------------------
+reinit: System Name: bcc Fe ferro GGA
+reinit: -----------------------------------------------------------------------
+reinit: System Label: Fe
+reinit: -----------------------------------------------------------------------
+
+initatom: Reading input for the pseudopotentials and atomic orbitals ----------
+ Species number: 1 Label: Fe Atomic number: 26
+Ground state valence configuration: 4s02 3d06
+Reading pseudopotential information in formatted form from Fe.psf
+
+Pseudopotential generated from a relativistic atomic calculation
+There are spin-orbit pseudopotentials available
+Spin-orbit interaction is not included in this calculation
+
+Valence configuration for pseudopotential generation:
+4s( 2.00) rc: 2.00
+4p( 0.00) rc: 2.00
+3d( 6.00) rc: 2.00
+4f( 0.00) rc: 2.00
+For Fe, standard SIESTA heuristics set lmxkb to 3
+ (one more than the basis l, including polarization orbitals).
+Use PS.lmax or PS.KBprojectors blocks to override.
+ Warning: Empty PAO shell. l = 1
+ Will have a KB projector anyway...
+
+<basis_specs>
+===============================================================================
+Fe Z= 26 Mass= 55.850 Charge= 0.17977+309
+Lmxo=2 Lmxkb= 3 BasisType=split Semic=F
+L=0 Nsemic=0 Cnfigmx=4
+ n=1 nzeta=2 polorb=1
+ splnorm: 0.15000
+ vcte: 0.0000
+ rinn: 0.0000
+ qcoe: 0.0000
+ qyuk: 0.0000
+ qwid: 0.10000E-01
+ rcs: 6.0000 0.0000
+ lambdas: 1.0000 1.0000
+L=1 Nsemic=0 Cnfigmx=4
+L=2 Nsemic=0 Cnfigmx=3
+ n=1 nzeta=2 polorb=0
+ splnorm: 0.15000
+ vcte: 0.0000
+ rinn: 0.0000
+ qcoe: 0.0000
+ qyuk: 0.0000
+ qwid: 0.10000E-01
+ rcs: 0.0000 0.0000
+ lambdas: 1.0000 1.0000
+-------------------------------------------------------------------------------
+L=0 Nkbl=1 erefs: 0.17977+309
+L=1 Nkbl=1 erefs: 0.17977+309
+L=2 Nkbl=1 erefs: 0.17977+309
+L=3 Nkbl=1 erefs: 0.17977+309
+===============================================================================
+</basis_specs>
+
+atom: Called for Fe (Z = 26)
+
+read_vps: Pseudopotential generation method:
+read_vps: ATM3 Troullier-Martins
+Total valence charge: 8.00000
+
+read_vps: Pseudopotential includes a core correction:
+read_vps: Pseudo-core for xc-correction
+
+xc_check: Exchange-correlation functional:
+xc_check: GGA Perdew, Burke & Ernzerhof 1996
+V l=0 = -2*Zval/r beyond r= 2.7645
+V l=1 = -2*Zval/r beyond r= 2.7645
+V l=2 = -2*Zval/r beyond r= 2.7645
+V l=3 = -2*Zval/r beyond r= 2.7645
+All V_l potentials equal beyond r= 1.9726
+This should be close to max(r_c) in ps generation
+All pots = -2*Zval/r beyond r= 2.7645
+Using large-core scheme for Vlocal
+
+atom: Estimated core radius 2.76453
+atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 3.05528
+atom: Maximum radius for r*vlocal+2*Zval: 2.79930
+GHOST: No ghost state for L = 0
+GHOST: No ghost state for L = 1
+GHOST: No ghost state for L = 2
+GHOST: No ghost state for L = 3
+
+KBgen: Kleinman-Bylander projectors:
+ l= 0 rc= 2.047986 el= -0.388305 Ekb= 4.259322 kbcos= 0.262992
+ l= 1 rc= 2.047986 el= -0.097543 Ekb= 2.850785 kbcos= 0.194191
+ l= 2 rc= 2.022544 el= -0.553240 Ekb=-12.567334 kbcos= -0.683368
+ l= 3 rc= 2.047986 el= 0.003178 Ekb= -1.649997 kbcos= -0.006611
+
+KBgen: Total number of Kleinman-Bylander projectors: 16
+atom: -------------------------------------------------------------------------
+
+atom: SANKEY-TYPE ORBITALS:
+atom: Selected multiple-zeta basis: split
+
+SPLIT: Orbitals with angular momentum L= 0
+
+SPLIT: Basis orbitals for state 4s
+
+ izeta = 1
+ lambda = 1.000000
+ rc = 6.000769
+ energy = -0.359899
+ kinetic = 0.368794
+ potential(screened) = -0.728692
+ potential(ionic) = -6.200046
+
+ izeta = 2
+ rmatch = 5.852607
+ splitnorm = 0.150000
+ energy = -0.302546
+ kinetic = 0.545359
+ potential(screened) = -0.847905
+ potential(ionic) = -6.625795
+
+SPLIT: Orbitals with angular momentum L= 2
+
+SPLIT: Basis orbitals for state 3d
+
+SPLIT: PAO cut-off radius determined from an
+SPLIT: energy shift= 0.003675 Ry
+
+ izeta = 1
+ lambda = 1.000000
+ rc = 4.791692
+ energy = -0.550135
+ kinetic = 9.305455
+ potential(screened) = -9.855590
+ potential(ionic) = -18.595674
+
+ izeta = 2
+ rmatch = 2.235267
+ splitnorm = 0.150000
+ energy = -0.167120
+ kinetic = 12.792829
+ potential(screened) = -12.959949
+ potential(ionic) = -22.329705
+
+POLgen: Perturbative polarization orbital with L= 1
+
+POLgen: Polarization orbital for state 4s
+
+ izeta = 1
+ rc = 6.000769
+ energy = -0.010549
+ kinetic = 0.693233
+ potential(screened) = -0.703782
+ potential(ionic) = -5.834871
+atom: Total number of Sankey-type orbitals: 15
+
+atm_pop: Valence configuration (for local Pseudopot. screening):
+ 4s( 2.00)
+ 4p( 0.00)
+ 3d( 6.00)
+Vna: chval, zval: 8.00000 8.00000
+
+Vna: Cut-off radius for the neutral-atom potential: 6.000769
+comcore: Pseudo-core radius Rcore= 3.778693
+
+atom: _________________________________________________________________________
+
+prinput: Basis input ----------------------------------------------------------
+
+PAO.BasisType split
+
+%block ChemicalSpeciesLabel
+ 1 26 Fe # Species index, atomic number, species label
+%endblock ChemicalSpeciesLabel
+
+%block PAO.Basis # Define Basis set
+Fe 2 # Species label, number of l-shells
+ n=4 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
+ 6.001 5.853
+ 1.000 1.000
+ n=3 2 2 # n, l, Nzeta
+ 4.792 2.235
+ 1.000 1.000
+%endblock PAO.Basis
+
+prinput: ----------------------------------------------------------------------
+
+coor: Atomic-coordinates input format = Fractional
+
+siesta: Atomic coordinates (Bohr) and species
+siesta: 0.00000 0.00000 0.00000 1 1
+
+siesta: System type = bulk
+
+initatomlists: Number of atoms, orbitals, and projectors: 1 15 16
+
+siesta: ******************** Simulation parameters ****************************
+siesta:
+siesta: The following are some of the parameters of the simulation.
+siesta: A complete list of the parameters used, including default values,
+siesta: can be found in file out.fdf
+siesta:
+redata: Non-Collinear-spin run = F
+redata: SpinPolarized (Up/Down) run = T
+redata: Number of spin components = 2
+redata: Long output = F
+redata: Number of Atomic Species = 1
+redata: Charge density info will appear in .RHO file
+redata: Write Mulliken Pop. = Atomic and Orbital charges
+redata: Mesh Cutoff = 150.0000 Ry
+redata: Net charge of the system = 0.0000 |e|
+redata: Min. number of SCF Iter = 0
+redata: Max. number of SCF Iter = 40
+redata: Mix DM or H after convergence = F
+redata: Recompute H after scf cycle = F
+redata: Performing Pulay mixing using = 3 iterations
+redata: Mix DM in first SCF step ? = F
+redata: Write Pulay info on disk? = F
+redata: Discard 1st Pulay DM after kick = F
+redata: New DM Mixing Weight = 0.1000
+redata: New DM Occupancy tolerance = 0.000000000001
+redata: No kicks to SCF
+redata: DM Mixing Weight for Kicks = 0.5000
+redata: DM Tolerance for SCF = 0.001000
+redata: Require (free) Energy convergence in SCF = F
+redata: DM (free)Energy tolerance for SCF = 0.000010 eV
+redata: Require Harris convergence for SCF = F
+redata: DM Harris energy tolerance for SCF = 0.000010 eV
+redata: Antiferro initial spin density = F
+redata: Using Saved Data (generic) = F
+redata: Use continuation files for DM = T
+redata: Neglect nonoverlap interactions = F
+redata: Method of Calculation = Diagonalization
+redata: Divide and Conquer = T
+redata: Electronic Temperature = 0.0018 Ry
+redata: Fix the spin of the system = F
+redata: Dynamics option = Single-point calculation
+redata: ***********************************************************************
+Total number of electrons: 8.000000
+Total ionic charge: 8.000000
+
+* ProcessorY, Blocksize: 1 8
+
+
+* Orbital distribution balance (max,min): 8 7
+
+ Kpoints in: 1183 . Kpoints trimmed: 1099
+
+siesta: k-grid: Number of k-points = 1099
+siesta: k-grid: Cutoff (effective) = 16.156 Ang
+siesta: k-grid: Supercell and displacements
+siesta: k-grid: 0 13 0 0.000
+siesta: k-grid: 0 0 13 0.000
+siesta: k-grid: 13 0 0 0.000
+Using LatticeConstant from fdf file for BandLinesScale: 5.423516 Bohr
+Beware any cell changes by the end of the run
+Using LatticeConstant from fdf file for BandLinesScale: 5.423516 Bohr
+Beware any cell changes by the end of the run
+Naive supercell factors: 7 7 7
+
+superc: Internal auxiliary supercell: 7 x 7 x 7 = 343
+superc: Number of atoms, orbitals, and projectors: 343 5145 5488
+
+ ====================================
+ Single-point calculation
+ ====================================
+
+outcoor: Atomic coordinates (fractional):
+ 0.00000000 0.00000000 0.00000000 1 1 Fe
+
+superc: Internal auxiliary supercell: 7 x 7 x 7 = 343
+superc: Number of atoms, orbitals, and projectors: 343 5145 5488
+
+outcell: Unit cell vectors (Ang):
+ 1.435000 1.435000 1.435000
+ 1.435000 -1.435000 1.435000
+ 1.435000 1.435000 -1.435000
+
+outcell: Cell vector modules (Ang) : 2.485493 2.485493 2.485493
+outcell: Cell angles (23,13,12) (deg): 109.4712 70.5288 70.5288
+outcell: Cell volume (Ang**3) : 11.8200
+New_DM. Step: 1
+Initializing Density Matrix...
+
+initdm: Initial spin polarization (Qup-Qdown) = 4.000000
+New grid distribution: 1
+ 1 1: 8 1: 8 1: 4
+ 2 1: 8 1: 8 5: 8
+
+InitMesh: MESH = 16 x 16 x 16 = 4096
+InitMesh: (bp) = 8 x 8 x 8 = 512
+InitMesh: Mesh cutoff (required, used) = 150.000 171.794 Ry
+ExtMesh (bp) on 0 = 60 x 60 x 56 = 201600
+New grid distribution: 2
+ 1 1: 8 1: 8 1: 4
+ 2 1: 8 1: 8 5: 8
+New grid distribution: 3
+ 1 1: 8 1: 8 1: 4
+ 2 1: 8 1: 8 5: 8
+Setting up quadratic distribution...
+ExtMesh (bp) on 0 = 60 x 60 x 56 = 201600
+PhiOnMesh: Number of (b)points on node 0 = 256
+PhiOnMesh: nlist on node 0 = 25429
+
+stepf: Fermi-Dirac step function
+
+siesta: Program's energy decomposition (eV):
+siesta: Ebs = -64.254281
+siesta: Eions = 711.951417
+siesta: Ena = 22.613146
+siesta: Ekin = 769.702259
+siesta: Enl = -468.825520
+siesta: DEna = 0.000000
+siesta: DUscf = 0.000000
+siesta: DUext = 0.000000
+siesta: Exc = -393.596676
+siesta: eta*DQ = 0.000000
+siesta: Emadel = 0.000000
+siesta: Emeta = 0.000000
+siesta: Emolmec = 0.000000
+siesta: Ekinion = 0.000000
+siesta: Eharris = -781.882593
+siesta: Etot = -782.058208
+siesta: FreeEng = -782.060834
+
+ scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
+ scf: 1 -781.8826 -782.0582 -782.0608 0.93226 -5.2101
+timer: Routine,Calls,Time,% = IterSCF 1 5.702 69.90
+ scf: 2 -782.2936 -782.1238 -782.1254 0.06106 -6.2766
+ scf: 3 -782.2461 -782.1189 -782.1207 0.07964 -6.0974
+ scf: 4 -782.2283 -782.1787 -782.1814 0.02982 -5.7869
+ scf: 5 -782.2259 -782.1760 -782.1785 0.03042 -5.8430
+ scf: 6 -782.2357 -782.2207 -782.2237 0.01994 -5.8035
+ scf: 7 -782.2340 -782.2204 -782.2233 0.01832 -5.8888
+ scf: 8 -782.2362 -782.2306 -782.2334 0.01535 -5.9078
+ scf: 9 -782.2371 -782.2327 -782.2355 0.01440 -5.9090
+ scf: 10 -782.2414 -782.2363 -782.2387 0.01174 -5.8740
+ scf: 11 -782.2410 -782.2325 -782.2349 0.00923 -5.8784
+ scf: 12 -782.2418 -782.2305 -782.2330 0.00703 -5.8727
+ scf: 13 -782.2419 -782.2283 -782.2308 0.00675 -5.8783
+ scf: 14 -782.2419 -782.2284 -782.2309 0.00630 -5.8845
+ scf: 15 -782.2420 -782.2350 -782.2376 0.00497 -5.8937
+ scf: 16 -782.2421 -782.2363 -782.2389 0.00463 -5.8933
+ scf: 17 -782.2424 -782.2432 -782.2457 0.00296 -5.8863
+ scf: 18 -782.2424 -782.2431 -782.2456 0.00272 -5.8872
+ scf: 19 -782.2425 -782.2401 -782.2426 0.00163 -5.8958
+ scf: 20 -782.2425 -782.2386 -782.2412 0.00182 -5.8955
+ scf: 21 -782.2425 -782.2381 -782.2407 0.00188 -5.8941
+ scf: 22 -782.2426 -782.2398 -782.2424 0.00156 -5.8898
+ scf: 23 -782.2426 -782.2408 -782.2434 0.00133 -5.8893
+ scf: 24 -782.2426 -782.2429 -782.2455 0.00084 -5.8930
+
+SCF Convergence by dMax criterion
+max |DM_out - DM_in|: 0.00084008
+SCF cycle converged after 24 iterations
+
+Using DM_out to compute the final energy and forces
+
+siesta: E_KS(eV) = -782.2426
+
+siesta: E_KS - E_eggbox = -782.2426
+
+siesta: Atomic forces (eV/Ang):
+----------------------------------------
+ Tot -0.000000 0.000000 -0.000000
+----------------------------------------
+ Max 0.000000
+ Res 0.000000 sqrt( Sum f_i^2 / 3N )
+----------------------------------------
+ Max 0.000000 constrained
+
+Stress-tensor-Voigt (kbar): -10.68 -10.68 -10.68 -5.21 5.21 -5.21
+(Free)E + p*V (eV/cell) -782.1664
+Target enthalpy (eV/cell) -782.2452
+
+mulliken: Atomic and Orbital Populations:
+
+mulliken: Spin UP
+
+Species: Fe
+Atom Qatom Qorb
+ 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
+ 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
+ 1 5.158 -0.151 0.446 0.905 0.905 0.968 0.905 0.968 -0.029
+ -0.029 -0.022 -0.029 -0.022 0.114 0.114 0.114
+
+mulliken: Qtot = 5.158
+
+mulliken: Spin DOWN
+
+Species: Fe
+Atom Qatom Qorb
+ 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
+ 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
+ 1 2.842 -0.244 0.544 0.538 0.538 0.343 0.538 0.343 -0.050
+ -0.050 -0.042 -0.050 -0.042 0.158 0.158 0.158
+
+mulliken: Qtot = 2.842
+Computing bands...
+
+siesta: Program's energy decomposition (eV):
+siesta: Ebs = -64.871014
+siesta: Eions = 711.951417
+siesta: Ena = 22.613146
+siesta: Ekin = 770.695719
+siesta: Enl = -473.896828
+siesta: DEna = 0.779783
+siesta: DUscf = 0.020155
+siesta: DUext = 0.000000
+siesta: Exc = -390.503158
+siesta: eta*DQ = 0.000000
+siesta: Emadel = 0.000000
+siesta: Emeta = 0.000000
+siesta: Emolmec = 0.000000
+siesta: Ekinion = 0.000000
+siesta: Eharris = -782.242595
+siesta: Etot = -782.242600
+siesta: FreeEng = -782.245185
+
+siesta: Final energy (eV):
+siesta: Band Struct. = -64.871014
+siesta: Kinetic = 770.695719
+siesta: Hartree = 86.251697
+siesta: Ext. field = 0.000000
+siesta: Exch.-corr. = -390.503158
+siesta: Ion-electron = -819.233229
+siesta: Ion-ion = -429.453629
+siesta: Ekinion = 0.000000
+siesta: Total = -782.242600
+
+siesta: Stress tensor (static) (eV/Ang**3):
+siesta: -0.006669 -0.003249 -0.003249
+siesta: -0.003249 -0.006669 0.003249
+siesta: -0.003249 0.003249 -0.006669
+
+siesta: Cell volume = 11.819952 Ang**3
+
+siesta: Pressure (static):
+siesta: Solid Molecule Units
+siesta: 0.00007263 0.00007263 Ry/Bohr**3
+siesta: 0.00666878 0.00666878 eV/Ang**3
+siesta: 10.68468152 10.68468152 kBar
+(Free)E+ p_basis*V_orbitals = -781.661100
+(Free)Eharris+ p_basis*V_orbitals = -781.661095
+
+siesta: Total spin polarization (Qup-Qdown) = 2.315396
+>> End of run: 7-JUL-2016 9:12:30
diff --git a/parser/parser-siesta/Fe/out.log b/parser/parser-siesta/Fe/out.log
new file mode 100644
index 0000000..e69de29
diff --git a/parser/parser-siesta/MgO/0_NORMAL_EXIT b/parser/parser-siesta/MgO/0_NORMAL_EXIT
new file mode 100644
index 0000000..e69de29
diff --git a/parser/parser-siesta/MgO/BASIS_ENTHALPY b/parser/parser-siesta/MgO/BASIS_ENTHALPY
new file mode 100644
index 0000000..d77b247
--- /dev/null
+++ b/parser/parser-siesta/MgO/BASIS_ENTHALPY
@@ -0,0 +1,4 @@
+ -465.326287423739
+ The above number is the electronic (free)energy: -465.626322321528
+ Plus the pressure : 1.359545368028931E-005 ( 0.200000000000000 GPa)
+ times the orbital volume (in Bohr**3): 1622.01170618348
diff --git a/parser/parser-siesta/MgO/BASIS_HARRIS_ENTHALPY b/parser/parser-siesta/MgO/BASIS_HARRIS_ENTHALPY
new file mode 100644
index 0000000..a71e4dd
--- /dev/null
+++ b/parser/parser-siesta/MgO/BASIS_HARRIS_ENTHALPY
@@ -0,0 +1,5 @@
+ -465.326287423756
+ The above number is the electronic (free) harris energy:
+ -465.626322321545
+ Plus the pressure : 1.359545368028931E-005 ( 0.200000000000000 GPa)
+ times the orbital volume (in Bohr**3): 1622.01170618348
diff --git a/parser/parser-siesta/MgO/CLOCK b/parser/parser-siesta/MgO/CLOCK
new file mode 100644
index 0000000..b22edc6
--- /dev/null
+++ b/parser/parser-siesta/MgO/CLOCK
@@ -0,0 +1,11 @@
+Start of run 0.000
+-------------- end of scf step 1.302
+-------------- end of scf step 1.402
+-------------- end of scf step 1.499
+-------------- end of scf step 1.594
+-------------- end of scf step 1.691
+-------------- end of scf step 1.788
+-------------- end of scf step 1.886
+-------------- end of scf step 1.982
+--- end of geometry step 2.327
+End of run 2.420
diff --git a/parser/parser-siesta/MgO/FORCE_STRESS b/parser/parser-siesta/MgO/FORCE_STRESS
new file mode 100644
index 0000000..268bcaa
--- /dev/null
+++ b/parser/parser-siesta/MgO/FORCE_STRESS
@@ -0,0 +1,7 @@
+ -34.2226346353
+ 0.000591231 -0.000000000 -0.000000000
+ -0.000000000 0.000591231 -0.000000000
+ -0.000000000 -0.000000000 0.000591231
+ 2
+ 1 12 0.000000000 0.000000000 0.000000000 Mg
+ 2 8 0.000000000 0.000000000 -0.000000000 O
diff --git a/parser/parser-siesta/MgO/INPUT_TMP.37454 b/parser/parser-siesta/MgO/INPUT_TMP.37454
new file mode 100644
index 0000000..f7fb1be
--- /dev/null
+++ b/parser/parser-siesta/MgO/INPUT_TMP.37454
@@ -0,0 +1,63 @@
+# FDF file for bulk MgO
+# General System descriptors
+SystemName Magnesium Oxide Crystal # Descriptive name of the system
+SystemLabel MgO # Short name for naming files
+NumberOfAtoms 2 # Number of atoms
+NumberOfSpecies 2 # Number of species
+%block Chemical_Species_Label
+ 1 12 Mg
+ 2 8 O
+%endblock Chemical_Species_Label
+PAO.BasisSize SZ
+# Lattice, coordinates, k-sampling
+AtomicCoordinatesFormat ScaledCartesian # Format for coordinates
+AtomicCoorFormatOut Ang
+%block AtomicCoordinatesAndAtomicSpecies
+ .000 .000 .000 1
+ .500 .500 .500 2
+%endblock AtomicCoordinatesAndAtomicSpecies
+LatticeConstant 4.10 Ang
+%block LatticeVectors
+ 0.000 0.500 0.500
+ 0.500 0.000 0.500
+ 0.500 0.500 0.000
+%endblock LatticeVectors
+kgrid_cutoff 7. Ang
+# DFT, Grid, SCF
+XC.functional LDA # Exchange-correlation functional type
+XC.authors CA # Particular parametrization of xc func
+SpinPolarized .false. # Spin unpolarized calculation
+MeshCutoff 200. Ry # Equivalent planewave cutoff for the grid
+MaxSCFIterations 100 # Maximum number of SCF iterations per step
+DM.MixingWeight 0.3 # New DM amount for next SCF cycle
+DM.Tolerance 1.d-4 # Tolerance in maximum difference
+ # between input and output DM
+DM.NumberPulay 3 # Number of SCF steps between pulay mixing
+# Eigenvalue problem: order-N or diagonalization
+SolutionMethod diagon # OrderN or Diagon
+ElectronicTemperature 5 K # Temp. for Fermi smearing
+# Molecular dynamics and relaxations
+MD.TypeOfRun cg # Type of dynamics:
+# Output options
+WriteCoorInitial
+WriteCoorStep
+WriteForces
+WriteKpoints .false.
+WriteEigenvalues .false.
+WriteKbands .false.
+WriteBands .false.
+WriteMullikenPop 1 # Write Mulliken Population Analysis
+WriteCoorXmol .false.
+WriteMDCoorXmol .false.
+WriteMDhistory .false.
+WriteCoorXmol .false.
+# Options for saving/reading information
+DM.UseSaveDM # Use DM Continuation files
+MD.UseSaveXV .false. # Use stored positions and velocities
+MD.UseSaveCG .false. # Use stored positions and velocities
+SaveRho # Write valence pseudocharge at the mesh
+SaveDeltaRho # Write RHOscf-RHOatm at the mesh
+SaveElectrostaticPotential .false. # Write the total elect. pot. at the mesh
+SaveTotalPotential .false. # Write the total pot. at the mesh
+WriteSiestaDim .false. # Write minimum dim to siesta.h and stop
+WriteDenchar # Write information for DENCHAR
diff --git a/parser/parser-siesta/MgO/Mg.ion b/parser/parser-siesta/MgO/Mg.ion
new file mode 100644
index 0000000..4a8f1ca
--- /dev/null
+++ b/parser/parser-siesta/MgO/Mg.ion
@@ -0,0 +1,3050 @@
+<preamble>
+
+<basis_specs>
+===============================================================================
+Mg Z= 12 Mass= 24.310 Charge= 0.17977+309
+Lmxo=0 Lmxkb= 1 BasisType=split Semic=F
+L=0 Nsemic=0 Cnfigmx=3
+ n=1 nzeta=1 polorb=0
+ splnorm: 0.15000
+ vcte: 0.0000
+ rinn: 0.0000
+ qcoe: 0.0000
+ qyuk: 0.0000
+ qwid: 0.10000E-01
+ rcs: 6.6198
+ lambdas: 1.0000
+-------------------------------------------------------------------------------
+L=0 Nkbl=1 erefs:-0.35174
+L=1 Nkbl=1 erefs:-0.10131
+===============================================================================
+</basis_specs>
+
+<pseudopotential_header>
+ Mg ca rel pcec
+ ATM3 19-SEP-05 Troullier-Martins
+ 3s 2.00r r= 2.50/3p 0.00r r= 2.50/3d 0.00r r= 2.50/4f 0.00r r= 2.50/
+</pseudopotential_header>
+</preamble>
+Mg # Symbol
+Mg # Label
+ 12 # Atomic number
+ 2.00000000000 # Valence charge
+ 24.3100000000 # Mass
+ 2.90017938607 # Self energy
+ 0 1 # Lmax for basis, no. of nl orbitals
+ 1 2 # Lmax for projectors, no. of nl KB projectors
+# PAOs:__________________________
+ 0 3 1 0 2.000000 #orbital l, n, z, is_polarized, population
+ 500 0.132660923180E-01 6.61978006668 # npts, delta, cutoff
+ 0.00000000000 0.172127049248
+ 0.132660923180E-01 0.172136733780
+ 0.265321846360E-01 0.172166230963
+ 0.397982769540E-01 0.172215399681
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diff --git a/parser/parser-siesta/MgO/Mg.ion.xml b/parser/parser-siesta/MgO/Mg.ion.xml
new file mode 100644
index 0000000..ae1de2c
--- /dev/null
+++ b/parser/parser-siesta/MgO/Mg.ion.xml
@@ -0,0 +1,3621 @@
+<ion version="0.1">
+<symbol> Mg </symbol>
+<label> Mg </label>
+<z> 12 </z>
+<valence> 2.00000000000 </valence>
+<mass> 24.3100000000 </mass>
+<self_energy> 2.90017938607 </self_energy>
+<lmax_basis> 0 </lmax_basis>
+<norbs_nl> 1 </norbs_nl>
+<lmax_projs> 1 </lmax_projs>
+<nprojs_nl> 2 </nprojs_nl>
+<preamble>
+
+<basis_specs>
+===============================================================================
+Mg Z= 12 Mass= 24.310 Charge= 0.17977+309
+Lmxo=0 Lmxkb= 1 BasisType=split Semic=F
+L=0 Nsemic=0 Cnfigmx=3
+ n=1 nzeta=1 polorb=0
+ splnorm: 0.15000
+ vcte: 0.0000
+ rinn: 0.0000
+ qcoe: 0.0000
+ qyuk: 0.0000
+ qwid: 0.10000E-01
+ rcs: 6.6198
+ lambdas: 1.0000
+-------------------------------------------------------------------------------
+L=0 Nkbl=1 erefs:-0.35174
+L=1 Nkbl=1 erefs:-0.10131
+===============================================================================
+</basis_specs>
+
+<pseudopotential_header>
+ Mg ca rel pcec
+ ATM3 19-SEP-05 Troullier-Martins
+ 3s 2.00r r= 2.50/3p 0.00r r= 2.50/3d 0.00r r= 2.50/4f 0.00r r= 2.50/
+</pseudopotential_header>
+</preamble>
+<paos>
+<orbital
+ l=" 0"
+ n=" 3"
+ z=" 1"
+ ispol=" 0"
+ population=" 2.00000000000"
+ >
+<radfunc>
+<npts> 500 </npts>
+<delta> 0.132660923180E-01 </delta>
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diff --git a/parser/parser-siesta/MgO/Mg.psf b/parser/parser-siesta/MgO/Mg.psf
new file mode 100644
index 0000000..3494100
--- /dev/null
+++ b/parser/parser-siesta/MgO/Mg.psf
@@ -0,0 +1,2681 @@
+ Mg ca rel pcec
+ ATM3 19-SEP-05 Troullier-Martins
+ 3s 2.00r r= 2.50/3p 0.00r r= 2.50/3d 0.00r r= 2.50/4f 0.00r r= 2.50/
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diff --git a/parser/parser-siesta/MgO/MgO.BONDS b/parser/parser-siesta/MgO/MgO.BONDS
new file mode 100644
index 0000000..f9cc07a
--- /dev/null
+++ b/parser/parser-siesta/MgO/MgO.BONDS
@@ -0,0 +1,38 @@
+Neighbors of: 1 Mg at: 0.0000 0.0000 0.0000
+ 2 O 2.0500 Ang. Really at: 0.0000 -3.8739 0.0000
+ 2 O 2.0500 Ang. Really at: 0.0000 3.8739 0.0000
+ 2 O 2.0500 Ang. Really at: 0.0000 0.0000 -3.8739
+ 2 O 2.0500 Ang. Really at: 3.8739 0.0000 0.0000
+ 2 O 2.0500 Ang. Really at: 0.0000 0.0000 3.8739
+ 2 O 2.0500 Ang. Really at: -3.8739 0.0000 0.0000
+ 1 Mg 2.8991 Ang. Really at: 0.0000 3.8739 3.8739
+ 1 Mg 2.8991 Ang. Really at: 0.0000 -3.8739 -3.8739
+ 1 Mg 2.8991 Ang. Really at: 0.0000 -3.8739 3.8739
+ 1 Mg 2.8991 Ang. Really at: -3.8739 3.8739 0.0000
+ 1 Mg 2.8991 Ang. Really at: -3.8739 0.0000 3.8739
+ 1 Mg 2.8991 Ang. Really at: -3.8739 0.0000 -3.8739
+ 1 Mg 2.8991 Ang. Really at: 3.8739 -3.8739 0.0000
+ 1 Mg 2.8991 Ang. Really at: 0.0000 3.8739 -3.8739
+ 1 Mg 2.8991 Ang. Really at: 3.8739 0.0000 3.8739
+ 1 Mg 2.8991 Ang. Really at: 3.8739 0.0000 -3.8739
+ 1 Mg 2.8991 Ang. Really at: 3.8739 3.8739 0.0000
+ 1 Mg 2.8991 Ang. Really at: -3.8739 -3.8739 0.0000
+Neighbors of: 2 O at: 3.8739 3.8739 3.8739
+ 1 Mg 2.0500 Ang. Really at: 0.0000 3.8739 3.8739
+ 1 Mg 2.0500 Ang. Really at: 3.8739 3.8739 0.0000
+ 1 Mg 2.0500 Ang. Really at: 3.8739 3.8739 7.7479
+ 1 Mg 2.0500 Ang. Really at: 3.8739 0.0000 3.8739
+ 1 Mg 2.0500 Ang. Really at: 7.7479 3.8739 3.8739
+ 1 Mg 2.0500 Ang. Really at: 3.8739 7.7479 3.8739
+ 2 O 2.8991 Ang. Really at: 3.8739 7.7479 0.0000
+ 2 O 2.8991 Ang. Really at: 3.8739 0.0000 0.0000
+ 2 O 2.8991 Ang. Really at: 3.8739 0.0000 7.7479
+ 2 O 2.8991 Ang. Really at: 7.7479 3.8739 7.7479
+ 2 O 2.8991 Ang. Really at: 7.7479 0.0000 3.8739
+ 2 O 2.8991 Ang. Really at: 0.0000 7.7479 3.8739
+ 2 O 2.8991 Ang. Really at: 7.7479 3.8739 0.0000
+ 2 O 2.8991 Ang. Really at: 7.7479 7.7479 3.8739
+ 2 O 2.8991 Ang. Really at: 3.8739 7.7479 7.7479
+ 2 O 2.8991 Ang. Really at: 0.0000 3.8739 0.0000
+ 2 O 2.8991 Ang. Really at: 0.0000 3.8739 7.7479
+ 2 O 2.8991 Ang. Really at: 0.0000 0.0000 3.8739
diff --git a/parser/parser-siesta/MgO/MgO.BONDS_FINAL b/parser/parser-siesta/MgO/MgO.BONDS_FINAL
new file mode 100644
index 0000000..f9cc07a
--- /dev/null
+++ b/parser/parser-siesta/MgO/MgO.BONDS_FINAL
@@ -0,0 +1,38 @@
+Neighbors of: 1 Mg at: 0.0000 0.0000 0.0000
+ 2 O 2.0500 Ang. Really at: 0.0000 -3.8739 0.0000
+ 2 O 2.0500 Ang. Really at: 0.0000 3.8739 0.0000
+ 2 O 2.0500 Ang. Really at: 0.0000 0.0000 -3.8739
+ 2 O 2.0500 Ang. Really at: 3.8739 0.0000 0.0000
+ 2 O 2.0500 Ang. Really at: 0.0000 0.0000 3.8739
+ 2 O 2.0500 Ang. Really at: -3.8739 0.0000 0.0000
+ 1 Mg 2.8991 Ang. Really at: 0.0000 3.8739 3.8739
+ 1 Mg 2.8991 Ang. Really at: 0.0000 -3.8739 -3.8739
+ 1 Mg 2.8991 Ang. Really at: 0.0000 -3.8739 3.8739
+ 1 Mg 2.8991 Ang. Really at: -3.8739 3.8739 0.0000
+ 1 Mg 2.8991 Ang. Really at: -3.8739 0.0000 3.8739
+ 1 Mg 2.8991 Ang. Really at: -3.8739 0.0000 -3.8739
+ 1 Mg 2.8991 Ang. Really at: 3.8739 -3.8739 0.0000
+ 1 Mg 2.8991 Ang. Really at: 0.0000 3.8739 -3.8739
+ 1 Mg 2.8991 Ang. Really at: 3.8739 0.0000 3.8739
+ 1 Mg 2.8991 Ang. Really at: 3.8739 0.0000 -3.8739
+ 1 Mg 2.8991 Ang. Really at: 3.8739 3.8739 0.0000
+ 1 Mg 2.8991 Ang. Really at: -3.8739 -3.8739 0.0000
+Neighbors of: 2 O at: 3.8739 3.8739 3.8739
+ 1 Mg 2.0500 Ang. Really at: 0.0000 3.8739 3.8739
+ 1 Mg 2.0500 Ang. Really at: 3.8739 3.8739 0.0000
+ 1 Mg 2.0500 Ang. Really at: 3.8739 3.8739 7.7479
+ 1 Mg 2.0500 Ang. Really at: 3.8739 0.0000 3.8739
+ 1 Mg 2.0500 Ang. Really at: 7.7479 3.8739 3.8739
+ 1 Mg 2.0500 Ang. Really at: 3.8739 7.7479 3.8739
+ 2 O 2.8991 Ang. Really at: 3.8739 7.7479 0.0000
+ 2 O 2.8991 Ang. Really at: 3.8739 0.0000 0.0000
+ 2 O 2.8991 Ang. Really at: 3.8739 0.0000 7.7479
+ 2 O 2.8991 Ang. Really at: 7.7479 3.8739 7.7479
+ 2 O 2.8991 Ang. Really at: 7.7479 0.0000 3.8739
+ 2 O 2.8991 Ang. Really at: 0.0000 7.7479 3.8739
+ 2 O 2.8991 Ang. Really at: 7.7479 3.8739 0.0000
+ 2 O 2.8991 Ang. Really at: 7.7479 7.7479 3.8739
+ 2 O 2.8991 Ang. Really at: 3.8739 7.7479 7.7479
+ 2 O 2.8991 Ang. Really at: 0.0000 3.8739 0.0000
+ 2 O 2.8991 Ang. Really at: 0.0000 3.8739 7.7479
+ 2 O 2.8991 Ang. Really at: 0.0000 0.0000 3.8739
diff --git a/parser/parser-siesta/MgO/MgO.DIM b/parser/parser-siesta/MgO/MgO.DIM
new file mode 100644
index 0000000000000000000000000000000000000000..4b87444bad75bd6ba374afd1b2009bdc2ac84180
GIT binary patch
literal 72
jcmZQ!U|?Wi0V5E_z`%uIvqGf6;*3aaR}O@l6HvVX7w!RG
literal 0
HcmV?d00001
diff --git a/parser/parser-siesta/MgO/MgO.DM b/parser/parser-siesta/MgO/MgO.DM
new file mode 100644
index 0000000000000000000000000000000000000000..34feed2b7e63ebba3970595f23787af6fdd8908b
GIT binary patch
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diff --git a/parser/parser-siesta/MgO/MgO.DRHO b/parser/parser-siesta/MgO/MgO.DRHO
new file mode 100644
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diff --git a/parser/parser-siesta/MgO/MgO.EIG b/parser/parser-siesta/MgO/MgO.EIG
new file mode 100644
index 0000000..6a10769
--- /dev/null
+++ b/parser/parser-siesta/MgO/MgO.EIG
@@ -0,0 +1,65 @@
+ -2.9877
+ 5 1 63
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+ 2 -20.24908 -8.73011 -4.43963 -4.27163 5.77240
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+ 59 -18.87854 -10.19714 -4.91599 -4.22763 8.66850
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diff --git a/parser/parser-siesta/MgO/MgO.FA b/parser/parser-siesta/MgO/MgO.FA
new file mode 100644
index 0000000..6d1f3cf
--- /dev/null
+++ b/parser/parser-siesta/MgO/MgO.FA
@@ -0,0 +1,3 @@
+ 2
+ 1 0.000000 0.000000 0.000000
+ 2 0.000000 0.000000 -0.000000
diff --git a/parser/parser-siesta/MgO/MgO.KP b/parser/parser-siesta/MgO/MgO.KP
new file mode 100644
index 0000000..788534f
--- /dev/null
+++ b/parser/parser-siesta/MgO/MgO.KP
@@ -0,0 +1,64 @@
+ 63
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+ 14 0.162191 0.162191 -0.810955 0.016000
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+ 19 0.324382 0.000000 -0.648764 0.016000
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+ 53 0.000000 0.648764 0.000000 0.016000
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+ 57 0.324382 0.324382 0.000000 0.016000
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+ 59 0.973146 -0.324382 -0.324382 0.016000
+ 60 0.810955 -0.162191 -0.162191 0.016000
+ 61 0.648764 0.000000 0.000000 0.016000
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diff --git a/parser/parser-siesta/MgO/MgO.ORB_INDX b/parser/parser-siesta/MgO/MgO.ORB_INDX
new file mode 100644
index 0000000..bebe665
--- /dev/null
+++ b/parser/parser-siesta/MgO/MgO.ORB_INDX
@@ -0,0 +1,2582 @@
+ 5 2560 = orbitals in unit cell and supercell. See end of file.
+
+ io ia is spec iao n l m z p sym rc isc iuo
+ 1 1 1 Mg 1 3 0 0 1 F s 6.620 0 0 0 1
+ 2 2 2 O 1 2 0 0 1 F s 3.305 0 0 0 2
+ 3 2 2 O 2 2 1 -1 1 F py 3.937 0 0 0 3
+ 4 2 2 O 3 2 1 0 1 F pz 3.937 0 0 0 4
+ 5 2 2 O 4 2 1 1 1 F px 3.937 0 0 0 5
+ 6 3 1 Mg 1 3 0 0 1 F s 6.620 1 0 0 1
+ 7 4 2 O 1 2 0 0 1 F s 3.305 1 0 0 2
+ 8 4 2 O 2 2 1 -1 1 F py 3.937 1 0 0 3
+ 9 4 2 O 3 2 1 0 1 F pz 3.937 1 0 0 4
+ 10 4 2 O 4 2 1 1 1 F px 3.937 1 0 0 5
+ 11 5 1 Mg 1 3 0 0 1 F s 6.620 2 0 0 1
+ 12 6 2 O 1 2 0 0 1 F s 3.305 2 0 0 2
+ 13 6 2 O 2 2 1 -1 1 F py 3.937 2 0 0 3
+ 14 6 2 O 3 2 1 0 1 F pz 3.937 2 0 0 4
+ 15 6 2 O 4 2 1 1 1 F px 3.937 2 0 0 5
+ 16 7 1 Mg 1 3 0 0 1 F s 6.620 3 0 0 1
+ 17 8 2 O 1 2 0 0 1 F s 3.305 3 0 0 2
+ 18 8 2 O 2 2 1 -1 1 F py 3.937 3 0 0 3
+ 19 8 2 O 3 2 1 0 1 F pz 3.937 3 0 0 4
+ 20 8 2 O 4 2 1 1 1 F px 3.937 3 0 0 5
+ 21 9 1 Mg 1 3 0 0 1 F s 6.620 4 0 0 1
+ 22 10 2 O 1 2 0 0 1 F s 3.305 4 0 0 2
+ 23 10 2 O 2 2 1 -1 1 F py 3.937 4 0 0 3
+ 24 10 2 O 3 2 1 0 1 F pz 3.937 4 0 0 4
+ 25 10 2 O 4 2 1 1 1 F px 3.937 4 0 0 5
+ 26 11 1 Mg 1 3 0 0 1 F s 6.620 -3 0 0 1
+ 27 12 2 O 1 2 0 0 1 F s 3.305 -3 0 0 2
+ 28 12 2 O 2 2 1 -1 1 F py 3.937 -3 0 0 3
+ 29 12 2 O 3 2 1 0 1 F pz 3.937 -3 0 0 4
+ 30 12 2 O 4 2 1 1 1 F px 3.937 -3 0 0 5
+ 31 13 1 Mg 1 3 0 0 1 F s 6.620 -2 0 0 1
+ 32 14 2 O 1 2 0 0 1 F s 3.305 -2 0 0 2
+ 33 14 2 O 2 2 1 -1 1 F py 3.937 -2 0 0 3
+ 34 14 2 O 3 2 1 0 1 F pz 3.937 -2 0 0 4
+ 35 14 2 O 4 2 1 1 1 F px 3.937 -2 0 0 5
+ 36 15 1 Mg 1 3 0 0 1 F s 6.620 -1 0 0 1
+ 37 16 2 O 1 2 0 0 1 F s 3.305 -1 0 0 2
+ 38 16 2 O 2 2 1 -1 1 F py 3.937 -1 0 0 3
+ 39 16 2 O 3 2 1 0 1 F pz 3.937 -1 0 0 4
+ 40 16 2 O 4 2 1 1 1 F px 3.937 -1 0 0 5
+ 41 17 1 Mg 1 3 0 0 1 F s 6.620 0 1 0 1
+ 42 18 2 O 1 2 0 0 1 F s 3.305 0 1 0 2
+ 43 18 2 O 2 2 1 -1 1 F py 3.937 0 1 0 3
+ 44 18 2 O 3 2 1 0 1 F pz 3.937 0 1 0 4
+ 45 18 2 O 4 2 1 1 1 F px 3.937 0 1 0 5
+ 46 19 1 Mg 1 3 0 0 1 F s 6.620 1 1 0 1
+ 47 20 2 O 1 2 0 0 1 F s 3.305 1 1 0 2
+ 48 20 2 O 2 2 1 -1 1 F py 3.937 1 1 0 3
+ 49 20 2 O 3 2 1 0 1 F pz 3.937 1 1 0 4
+ 50 20 2 O 4 2 1 1 1 F px 3.937 1 1 0 5
+ 51 21 1 Mg 1 3 0 0 1 F s 6.620 2 1 0 1
+ 52 22 2 O 1 2 0 0 1 F s 3.305 2 1 0 2
+ 53 22 2 O 2 2 1 -1 1 F py 3.937 2 1 0 3
+ 54 22 2 O 3 2 1 0 1 F pz 3.937 2 1 0 4
+ 55 22 2 O 4 2 1 1 1 F px 3.937 2 1 0 5
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+ 2458 984 2 O 2 2 1 -1 1 F py 3.937 3 -3 -1 3
+ 2459 984 2 O 3 2 1 0 1 F pz 3.937 3 -3 -1 4
+ 2460 984 2 O 4 2 1 1 1 F px 3.937 3 -3 -1 5
+ 2461 985 1 Mg 1 3 0 0 1 F s 6.620 4 -3 -1 1
+ 2462 986 2 O 1 2 0 0 1 F s 3.305 4 -3 -1 2
+ 2463 986 2 O 2 2 1 -1 1 F py 3.937 4 -3 -1 3
+ 2464 986 2 O 3 2 1 0 1 F pz 3.937 4 -3 -1 4
+ 2465 986 2 O 4 2 1 1 1 F px 3.937 4 -3 -1 5
+ 2466 987 1 Mg 1 3 0 0 1 F s 6.620 -3 -3 -1 1
+ 2467 988 2 O 1 2 0 0 1 F s 3.305 -3 -3 -1 2
+ 2468 988 2 O 2 2 1 -1 1 F py 3.937 -3 -3 -1 3
+ 2469 988 2 O 3 2 1 0 1 F pz 3.937 -3 -3 -1 4
+ 2470 988 2 O 4 2 1 1 1 F px 3.937 -3 -3 -1 5
+ 2471 989 1 Mg 1 3 0 0 1 F s 6.620 -2 -3 -1 1
+ 2472 990 2 O 1 2 0 0 1 F s 3.305 -2 -3 -1 2
+ 2473 990 2 O 2 2 1 -1 1 F py 3.937 -2 -3 -1 3
+ 2474 990 2 O 3 2 1 0 1 F pz 3.937 -2 -3 -1 4
+ 2475 990 2 O 4 2 1 1 1 F px 3.937 -2 -3 -1 5
+ 2476 991 1 Mg 1 3 0 0 1 F s 6.620 -1 -3 -1 1
+ 2477 992 2 O 1 2 0 0 1 F s 3.305 -1 -3 -1 2
+ 2478 992 2 O 2 2 1 -1 1 F py 3.937 -1 -3 -1 3
+ 2479 992 2 O 3 2 1 0 1 F pz 3.937 -1 -3 -1 4
+ 2480 992 2 O 4 2 1 1 1 F px 3.937 -1 -3 -1 5
+ 2481 993 1 Mg 1 3 0 0 1 F s 6.620 0 -2 -1 1
+ 2482 994 2 O 1 2 0 0 1 F s 3.305 0 -2 -1 2
+ 2483 994 2 O 2 2 1 -1 1 F py 3.937 0 -2 -1 3
+ 2484 994 2 O 3 2 1 0 1 F pz 3.937 0 -2 -1 4
+ 2485 994 2 O 4 2 1 1 1 F px 3.937 0 -2 -1 5
+ 2486 995 1 Mg 1 3 0 0 1 F s 6.620 1 -2 -1 1
+ 2487 996 2 O 1 2 0 0 1 F s 3.305 1 -2 -1 2
+ 2488 996 2 O 2 2 1 -1 1 F py 3.937 1 -2 -1 3
+ 2489 996 2 O 3 2 1 0 1 F pz 3.937 1 -2 -1 4
+ 2490 996 2 O 4 2 1 1 1 F px 3.937 1 -2 -1 5
+ 2491 997 1 Mg 1 3 0 0 1 F s 6.620 2 -2 -1 1
+ 2492 998 2 O 1 2 0 0 1 F s 3.305 2 -2 -1 2
+ 2493 998 2 O 2 2 1 -1 1 F py 3.937 2 -2 -1 3
+ 2494 998 2 O 3 2 1 0 1 F pz 3.937 2 -2 -1 4
+ 2495 998 2 O 4 2 1 1 1 F px 3.937 2 -2 -1 5
+ 2496 999 1 Mg 1 3 0 0 1 F s 6.620 3 -2 -1 1
+ 2497 1000 2 O 1 2 0 0 1 F s 3.305 3 -2 -1 2
+ 2498 1000 2 O 2 2 1 -1 1 F py 3.937 3 -2 -1 3
+ 2499 1000 2 O 3 2 1 0 1 F pz 3.937 3 -2 -1 4
+ 2500 1000 2 O 4 2 1 1 1 F px 3.937 3 -2 -1 5
+ 2501 1001 1 Mg 1 3 0 0 1 F s 6.620 4 -2 -1 1
+ 2502 1002 2 O 1 2 0 0 1 F s 3.305 4 -2 -1 2
+ 2503 1002 2 O 2 2 1 -1 1 F py 3.937 4 -2 -1 3
+ 2504 1002 2 O 3 2 1 0 1 F pz 3.937 4 -2 -1 4
+ 2505 1002 2 O 4 2 1 1 1 F px 3.937 4 -2 -1 5
+ 2506 1003 1 Mg 1 3 0 0 1 F s 6.620 -3 -2 -1 1
+ 2507 1004 2 O 1 2 0 0 1 F s 3.305 -3 -2 -1 2
+ 2508 1004 2 O 2 2 1 -1 1 F py 3.937 -3 -2 -1 3
+ 2509 1004 2 O 3 2 1 0 1 F pz 3.937 -3 -2 -1 4
+ 2510 1004 2 O 4 2 1 1 1 F px 3.937 -3 -2 -1 5
+ 2511 1005 1 Mg 1 3 0 0 1 F s 6.620 -2 -2 -1 1
+ 2512 1006 2 O 1 2 0 0 1 F s 3.305 -2 -2 -1 2
+ 2513 1006 2 O 2 2 1 -1 1 F py 3.937 -2 -2 -1 3
+ 2514 1006 2 O 3 2 1 0 1 F pz 3.937 -2 -2 -1 4
+ 2515 1006 2 O 4 2 1 1 1 F px 3.937 -2 -2 -1 5
+ 2516 1007 1 Mg 1 3 0 0 1 F s 6.620 -1 -2 -1 1
+ 2517 1008 2 O 1 2 0 0 1 F s 3.305 -1 -2 -1 2
+ 2518 1008 2 O 2 2 1 -1 1 F py 3.937 -1 -2 -1 3
+ 2519 1008 2 O 3 2 1 0 1 F pz 3.937 -1 -2 -1 4
+ 2520 1008 2 O 4 2 1 1 1 F px 3.937 -1 -2 -1 5
+ 2521 1009 1 Mg 1 3 0 0 1 F s 6.620 0 -1 -1 1
+ 2522 1010 2 O 1 2 0 0 1 F s 3.305 0 -1 -1 2
+ 2523 1010 2 O 2 2 1 -1 1 F py 3.937 0 -1 -1 3
+ 2524 1010 2 O 3 2 1 0 1 F pz 3.937 0 -1 -1 4
+ 2525 1010 2 O 4 2 1 1 1 F px 3.937 0 -1 -1 5
+ 2526 1011 1 Mg 1 3 0 0 1 F s 6.620 1 -1 -1 1
+ 2527 1012 2 O 1 2 0 0 1 F s 3.305 1 -1 -1 2
+ 2528 1012 2 O 2 2 1 -1 1 F py 3.937 1 -1 -1 3
+ 2529 1012 2 O 3 2 1 0 1 F pz 3.937 1 -1 -1 4
+ 2530 1012 2 O 4 2 1 1 1 F px 3.937 1 -1 -1 5
+ 2531 1013 1 Mg 1 3 0 0 1 F s 6.620 2 -1 -1 1
+ 2532 1014 2 O 1 2 0 0 1 F s 3.305 2 -1 -1 2
+ 2533 1014 2 O 2 2 1 -1 1 F py 3.937 2 -1 -1 3
+ 2534 1014 2 O 3 2 1 0 1 F pz 3.937 2 -1 -1 4
+ 2535 1014 2 O 4 2 1 1 1 F px 3.937 2 -1 -1 5
+ 2536 1015 1 Mg 1 3 0 0 1 F s 6.620 3 -1 -1 1
+ 2537 1016 2 O 1 2 0 0 1 F s 3.305 3 -1 -1 2
+ 2538 1016 2 O 2 2 1 -1 1 F py 3.937 3 -1 -1 3
+ 2539 1016 2 O 3 2 1 0 1 F pz 3.937 3 -1 -1 4
+ 2540 1016 2 O 4 2 1 1 1 F px 3.937 3 -1 -1 5
+ 2541 1017 1 Mg 1 3 0 0 1 F s 6.620 4 -1 -1 1
+ 2542 1018 2 O 1 2 0 0 1 F s 3.305 4 -1 -1 2
+ 2543 1018 2 O 2 2 1 -1 1 F py 3.937 4 -1 -1 3
+ 2544 1018 2 O 3 2 1 0 1 F pz 3.937 4 -1 -1 4
+ 2545 1018 2 O 4 2 1 1 1 F px 3.937 4 -1 -1 5
+ 2546 1019 1 Mg 1 3 0 0 1 F s 6.620 -3 -1 -1 1
+ 2547 1020 2 O 1 2 0 0 1 F s 3.305 -3 -1 -1 2
+ 2548 1020 2 O 2 2 1 -1 1 F py 3.937 -3 -1 -1 3
+ 2549 1020 2 O 3 2 1 0 1 F pz 3.937 -3 -1 -1 4
+ 2550 1020 2 O 4 2 1 1 1 F px 3.937 -3 -1 -1 5
+ 2551 1021 1 Mg 1 3 0 0 1 F s 6.620 -2 -1 -1 1
+ 2552 1022 2 O 1 2 0 0 1 F s 3.305 -2 -1 -1 2
+ 2553 1022 2 O 2 2 1 -1 1 F py 3.937 -2 -1 -1 3
+ 2554 1022 2 O 3 2 1 0 1 F pz 3.937 -2 -1 -1 4
+ 2555 1022 2 O 4 2 1 1 1 F px 3.937 -2 -1 -1 5
+ 2556 1023 1 Mg 1 3 0 0 1 F s 6.620 -1 -1 -1 1
+ 2557 1024 2 O 1 2 0 0 1 F s 3.305 -1 -1 -1 2
+ 2558 1024 2 O 2 2 1 -1 1 F py 3.937 -1 -1 -1 3
+ 2559 1024 2 O 3 2 1 0 1 F pz 3.937 -1 -1 -1 4
+ 2560 1024 2 O 4 2 1 1 1 F px 3.937 -1 -1 -1 5
+
+Column codes:
+ io = Orbital index in supercell
+ ia = Atom to which orbital belongs
+ is = Atomic species index
+spec = Atomic species label
+ iao = Orbital index within atom
+ n = Principal quantum number
+ l = Angular mumentum quantum number
+ m = Magnetic quantum number of (real) orbital:
+ m<0 => sin(m*phi), m>=0 => cos(m*phi)
+ z = Zeta index of orbital
+ p = Is this a polarization orbital? (False|True)
+ sym = Symmetry name of real orbital
+ rc = Cutoff radius of orbital (Bohr)
+ isc = Unit cell indexes to which orbital belongs:
+ center(io) = center(iuo) + sum_(i=1:3) cell_vec(i) * isc(i)
+ iuo = Equivalent orbital in first unit cell
+
diff --git a/parser/parser-siesta/MgO/MgO.PLD b/parser/parser-siesta/MgO/MgO.PLD
new file mode 100644
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literal 0
HcmV?d00001
diff --git a/parser/parser-siesta/MgO/MgO.STRUCT_OUT b/parser/parser-siesta/MgO/MgO.STRUCT_OUT
new file mode 100644
index 0000000..4665f16
--- /dev/null
+++ b/parser/parser-siesta/MgO/MgO.STRUCT_OUT
@@ -0,0 +1,6 @@
+ 0.000000000 2.050000000 2.050000000
+ 2.050000000 0.000000000 2.050000000
+ 2.050000000 2.050000000 0.000000000
+ 2
+ 1 12 0.000000000 0.000000000 0.000000000
+ 2 8 0.500000000 0.500000000 0.500000000
diff --git a/parser/parser-siesta/MgO/MgO.XV b/parser/parser-siesta/MgO/MgO.XV
new file mode 100644
index 0000000..a5fba92
--- /dev/null
+++ b/parser/parser-siesta/MgO/MgO.XV
@@ -0,0 +1,6 @@
+ 0.000000000 3.873940099 3.873940099 0.000000000 0.000000000 0.000000000
+ 3.873940099 0.000000000 3.873940099 0.000000000 0.000000000 0.000000000
+ 3.873940099 3.873940099 0.000000000 0.000000000 0.000000000 0.000000000
+ 2
+ 1 12 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
+ 2 8 3.873940099 3.873940099 3.873940099 0.000000000 0.000000000 0.000000000
diff --git a/parser/parser-siesta/MgO/MgO.alloc b/parser/parser-siesta/MgO/MgO.alloc
new file mode 100644
index 0000000..e25ebf9
--- /dev/null
+++ b/parser/parser-siesta/MgO/MgO.alloc
@@ -0,0 +1,29 @@
+
+
+Allocation summary at 2016/07/07 08:44:56.151 +02:00
+
+Present memory all nodes : 0.000000 MB
+Added peak mem all nodes : 0.000000 MB
+Min peak memory in a node: 0.000000 MB
+Max peak memory in a node: 0.000000 MB
+
+Maximum peak of memory occurred in node: 0
+
+Present memory allocation: 0.000000 MB
+Maximum memory allocation: 0.000000 MB
+Occurred after allocating:
+In routine:
+
+Allocation summary at 2016/07/07 08:44:56.152 +02:00
+
+Present memory all nodes : 0.000000 MB
+Added peak mem all nodes : 0.000000 MB
+Min peak memory in a node: 0.000000 MB
+Max peak memory in a node: 0.000000 MB
+
+Maximum peak of memory occurred in node: 1
+
+Present memory allocation: 0.000000 MB
+Maximum memory allocation: 0.000000 MB
+Occurred after allocating:
+In routine:
diff --git a/parser/parser-siesta/MgO/MgO.fdf b/parser/parser-siesta/MgO/MgO.fdf
new file mode 100644
index 0000000..4e9d3da
--- /dev/null
+++ b/parser/parser-siesta/MgO/MgO.fdf
@@ -0,0 +1,85 @@
+# FDF file for bulk MgO
+
+# General System descriptors
+
+SystemName Magnesium Oxide Crystal # Descriptive name of the system
+SystemLabel MgO # Short name for naming files
+
+NumberOfAtoms 2 # Number of atoms
+NumberOfSpecies 2 # Number of species
+
+%block Chemical_Species_Label
+ 1 12 Mg
+ 2 8 O
+%endblock Chemical_Species_Label
+
+PAO.BasisSize SZ
+
+# Lattice, coordinates, k-sampling
+
+AtomicCoordinatesFormat ScaledCartesian # Format for coordinates
+AtomicCoorFormatOut Ang
+
+%block AtomicCoordinatesAndAtomicSpecies
+ .000 .000 .000 1
+ .500 .500 .500 2
+%endblock AtomicCoordinatesAndAtomicSpecies
+
+LatticeConstant 4.10 Ang
+
+%block LatticeVectors
+ 0.000 0.500 0.500
+ 0.500 0.000 0.500
+ 0.500 0.500 0.000
+%endblock LatticeVectors
+
+kgrid_cutoff 7. Ang
+
+# DFT, Grid, SCF
+
+XC.functional LDA # Exchange-correlation functional type
+XC.authors CA # Particular parametrization of xc func
+SpinPolarized .false. # Spin unpolarized calculation
+MeshCutoff 200. Ry # Equivalent planewave cutoff for the grid
+MaxSCFIterations 100 # Maximum number of SCF iterations per step
+DM.MixingWeight 0.3 # New DM amount for next SCF cycle
+DM.Tolerance 1.d-4 # Tolerance in maximum difference
+ # between input and output DM
+DM.NumberPulay 3 # Number of SCF steps between pulay mixing
+
+# Eigenvalue problem: order-N or diagonalization
+
+SolutionMethod diagon # OrderN or Diagon
+ElectronicTemperature 5 K # Temp. for Fermi smearing
+
+# Molecular dynamics and relaxations
+
+MD.TypeOfRun cg # Type of dynamics:
+
+# Output options
+
+WriteCoorInitial
+WriteCoorStep
+WriteForces
+WriteKpoints .false.
+WriteEigenvalues .false.
+WriteKbands .false.
+WriteBands .false.
+WriteMullikenPop 1 # Write Mulliken Population Analysis
+WriteCoorXmol .false.
+WriteMDCoorXmol .false.
+WriteMDhistory .false.
+WriteCoorXmol .false.
+
+# Options for saving/reading information
+
+DM.UseSaveDM # Use DM Continuation files
+MD.UseSaveXV .false. # Use stored positions and velocities
+MD.UseSaveCG .false. # Use stored positions and velocities
+SaveRho # Write valence pseudocharge at the mesh
+SaveDeltaRho # Write RHOscf-RHOatm at the mesh
+SaveElectrostaticPotential .false. # Write the total elect. pot. at the mesh
+SaveTotalPotential .false. # Write the total pot. at the mesh
+WriteSiestaDim .false. # Write minimum dim to siesta.h and stop
+WriteDenchar # Write information for DENCHAR
+
diff --git a/parser/parser-siesta/MgO/MgO.sh b/parser/parser-siesta/MgO/MgO.sh
new file mode 100644
index 0000000..568c8ed
--- /dev/null
+++ b/parser/parser-siesta/MgO/MgO.sh
@@ -0,0 +1,17 @@
+#!/bin/bash
+#SBATCH --nodes=1
+#SBATCH --time=30:00
+#SBATCH --ntasks=2
+#SBATCH -p debug
+#SBATCH --output=out.log
+#SBATCH --error=err.out.log
+#SBATCH --exclusive
+
+#load the environment
+
+ulimit -s unlimited
+export I_MPI_PMI_LIBRARY=/usr/lib64/libpmi.so
+export I_MPI_FABRICS=shm:dapl
+module load intel/2016a
+
+srun --resv-ports -N 1 -n 2 /home/andrea/siesta-4.0/Obj/siesta < MgO.fdf > out
\ No newline at end of file
diff --git a/parser/parser-siesta/MgO/MgO.times b/parser/parser-siesta/MgO/MgO.times
new file mode 100644
index 0000000..a6628d8
--- /dev/null
+++ b/parser/parser-siesta/MgO/MgO.times
@@ -0,0 +1,67 @@
+
+timer: Number of nodes = 2
+timer: Busiest calculating node was node = 1
+timer: Times refer to node = 1
+timer: Total elapsed wall-clock time (sec) = 2.400
+timer: CPU times (sec):
+Calc: Sum, Avge, myNode, Avg/Max = 4.675 2.338 2.397 0.975
+No communications time available. Compile with -DMPI_TIMING
+Tot: Sum, Avge, myNode, Avg/Max = 4.675 2.338 2.397 0.975
+Program times printed if > 0.000E+00 of total
+
+Program Calls Prg.com Prg.com Prg.tot Prg.tot Nod.avg
+ /Tot.com /Tot.tot/Nod.max
+siesta 1 0.000 0.0000 2.397 1.0000 0.975
+Setup 1 0.000 0.0000 0.624 0.2603 0.965
+IterGeom 1 0.000 0.0000 1.548 0.6458 0.975
+state_init 1 0.000 0.0000 0.127 0.0530 0.874
+hsparse 1 0.000 0.0000 0.003 0.0013 0.875
+overlap 1 0.000 0.0000 0.006 0.0025 0.929
+Setup_H0 1 0.000 0.0000 0.349 0.1456 0.999
+naefs 2 0.000 0.0000 0.001 0.0004 0.750
+kinefsm 2 0.000 0.0000 0.006 0.0025 0.917
+nlefsm 2 0.000 0.0000 0.144 0.0601 0.803
+DHSCF_Init 1 0.000 0.0000 0.248 0.1035 0.905
+DHSCF1 1 0.000 0.0000 0.047 0.0196 0.990
+INITMESH 3 0.000 0.0000 0.048 0.0200 0.500
+DHSCF2 1 0.000 0.0000 0.201 0.0839 0.881
+REMESH 1 0.000 0.0000 0.072 0.0300 0.674
+SPLOAD 2 0.000 0.0000 0.048 0.0200 0.500
+REORD 12 0.000 0.0000 0.001 0.0004 0.500
+PHION 1 0.000 0.0000 0.058 0.0242 0.992
+POISON 11 0.000 0.0000 0.019 0.0079 0.868
+fft 22 0.000 0.0000 0.017 0.0071 0.794
+IterSCF 8 0.000 0.0000 0.869 0.3625 0.987
+setup_H 8 0.000 0.0000 0.149 0.0622 0.987
+DHSCF 10 0.000 0.0000 0.466 0.1944 0.805
+DHSCF3 10 0.000 0.0000 0.387 0.1615 0.762
+rhoofd 10 0.000 0.0000 0.245 0.1022 0.641
+cellXC 10 0.000 0.0000 0.025 0.0104 0.981
+vmat 9 0.000 0.0000 0.065 0.0271 0.992
+compute_dm 8 0.000 0.0000 0.697 0.2908 0.991
+diagon 8 0.000 0.0000 0.587 0.2449 0.984
+c-eigval 504 0.000 0.0000 0.265 0.1106 0.994
+cdiag 1008 0.000 0.0000 0.586 0.2445 0.995
+cdiag1 1008 0.000 0.0000 0.019 0.0079 0.554
+cdiag2 1008 0.000 0.0000 0.025 0.0104 0.636
+cdiag3 1008 0.000 0.0000 0.466 0.1944 0.773
+cdiag4 1008 0.000 0.0000 0.062 0.0259 0.887
+c-eigvec 504 0.000 0.0000 0.321 0.1339 0.991
+MIXER 7 0.000 0.0000 0.008 0.0033 0.625
+WriteDM 8 0.000 0.0000 0.018 0.0075 0.806
+PostSCF 1 0.000 0.0000 0.200 0.0834 0.802
+DHSCF4 1 0.000 0.0000 0.079 0.0330 0.988
+dfscf 1 0.000 0.0000 0.035 0.0146 0.973
+No communications time available. Compile with -DMPI_TIMING
+
+Definitions:
+Program: Name of a time-profiled routine (or code section)
+Calls: Number of profiled calls to a program
+Prg.com: CPU time in communications in one program in one node
+Tot.com: CPU time in communications in all progs. in one node
+Prg.tot: total CPU time in one program in one node
+Tot.tot: total CPU time in all programs in one node
+Nod.avg: average calculation time in one program across nodes
+Nod.max: maximum calculation time in one program across nodes
+Calculation time: CPU time excluding communications
+
diff --git a/parser/parser-siesta/MgO/MgO.xml b/parser/parser-siesta/MgO/MgO.xml
new file mode 100644
index 0000000..739d81b
--- /dev/null
+++ b/parser/parser-siesta/MgO/MgO.xml
@@ -0,0 +1,829 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<cml convention="CMLComp" fileId="MgO.xml" xmlns="http://www.xml-cml.org/schema" xmlns:siesta="http://www.uam.es/siesta/namespace" xmlns:siestaUnits="http://www.uam.es/siesta/namespace/units" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:fpx="http://www.uszla.me.uk/fpx" xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:units="http://www.uszla.me.uk/FoX/units" xmlns:cmlUnits="http://www.xml-cml.org/units/units" xmlns:siUnits="http://www.xml-cml.org/units/siUnits" xmlns:atomicUnits="http://www.xml-cml.org/units/atomic">
+ <metadata name="UUID" content="e4684850-442f-11e6-7df6-195ed7bdbf7a"/>
+ <metadataList>
+ <metadata name="siesta:Program" content="Siesta"/>
+ <metadata name="siesta:Version" content="siesta-4.0--500"/>
+ <metadata name="siesta:Arch" content="mpiifort"/>
+ <metadata name="siesta:Flags" content="mpiifort -O2"/>
+ <metadata name="siesta:StartTime" content="2016-07-07T08-44-53"/>
+ <metadata name="siesta:Mode" content="Parallel"/>
+ <metadata name="siesta:Nodes" content=" 2"/>
+ <metadata name="siesta:NetCDF" content="false"/>
+ </metadataList>
+ <module title="Initial System">
+ <molecule>
+ <atomArray>
+ <atom elementType="Mg" x3="0.000000000000e0" y3="0.000000000000e0" z3="0.000000000000e0" ref="siesta:e001"/>
+ <atom elementType="O" x3="2.050000000000e0" y3="2.050000000000e0" z3="2.050000000000e0" ref="siesta:e002"/>
+ </atomArray>
+ </molecule>
+ <lattice dictRef="siesta:ucell">
+ <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">0.000000000000e0 3.873940099437e0 3.873940099437e0</latticeVector>
+ <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">3.873940099437e0 0.000000000000e0 3.873940099437e0</latticeVector>
+ <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">3.873940099437e0 3.873940099437e0 0.000000000000e0</latticeVector>
+ </lattice>
+ <property dictRef="siesta:shape">
+ <scalar dataType="xsd:string">bulk</scalar>
+ </property>
+ </module>
+ <parameterList title="Input Parameters">
+ <parameter dictRef="siesta:sname" name="SystemName">
+ <scalar dataType="xsd:string">Magnesium Oxide Crystal</scalar>
+ </parameter>
+ <parameter dictRef="siesta:slabel" name="SystemLabel">
+ <scalar dataType="xsd:string">MgO</scalar>
+ </parameter>
+ <parameter dictRef="siesta:verbosity" name="LongOutput">
+ <scalar dataType="xsd:boolean">false</scalar>
+ </parameter>
+ <parameter title="NumberOfSpecies" dictRef="siesta:ns">
+ <scalar dataType="xsd:integer" units="cmlUnits:countable">2</scalar>
+ </parameter>
+ <parameter name="WriteDenChar">
+ <scalar dataType="xsd:boolean">true</scalar>
+ </parameter>
+ <parameter name="WriteMullikenPop">
+ <scalar dataType="xsd:integer" units="cmlUnits:dimensionless">1</scalar>
+ </parameter>
+ <parameter dictRef="siesta:g2max" name="MeshCutOff">
+ <scalar dataType="fpx:real" units="siestaUnits:Ry">2.000000000000e2</scalar>
+ </parameter>
+ <parameter dictRef="siesta:NetCharge" name="NetCharge">
+ <scalar dataType="fpx:real" units="siestaUnits:e__">0.000000000000e0</scalar>
+ </parameter>
+ <parameter dictRef="siesta:maxscf" name="MaxSCFIterations">
+ <scalar dataType="xsd:integer" units="cmlUnits:countable">100</scalar>
+ </parameter>
+ <parameter dictRef="siesta:minscf" name="MinSCFIterations">
+ <scalar dataType="xsd:integer" units="cmlUnits:countable">0</scalar>
+ </parameter>
+ <parameter dictRef="siesta:maxsav" name="DM.NumberPulay">
+ <scalar dataType="xsd:integer" units="cmlUnits:countable">3</scalar>
+ </parameter>
+ <parameter dictRef="siesta:broyden_maxit" name="DM.NumberBroyden">
+ <scalar dataType="xsd:integer" units="cmlUnits:countable">0</scalar>
+ </parameter>
+ <parameter dictRef="siesta:mix" name="DM.MixSCF1">
+ <scalar dataType="xsd:boolean">false</scalar>
+ </parameter>
+ <parameter dictRef="siesta:pulfile" name="DM.PulayOnFile">
+ <scalar dataType="xsd:boolean">false</scalar>
+ </parameter>
+ <parameter dictRef="siesta:avoid_first_after_kick" name="DM.Pulay.Avoid.First.After.Kick">
+ <scalar dataType="xsd:boolean">false</scalar>
+ </parameter>
+ <parameter dictRef="siesta:wmix" name="DM.MixingWeight">
+ <scalar dataType="fpx:real" units="cmlUnits:dimensionless">3.000000000000e-1</scalar>
+ </parameter>
+ <parameter dictRef="siesta:occtol" name="DM.OccupancyTolerance">
+ <scalar dataType="fpx:real" units="cmlUnits:dimensionless">1.000000000000e-12</scalar>
+ </parameter>
+ <parameter dictRef="siesta:nkick" name="DM.NumberKick">
+ <scalar dataType="xsd:integer" units="cmlUnits:countable">0</scalar>
+ </parameter>
+ <parameter dictRef="siesta:wmixkick" name="DM.KickMixingWeight">
+ <scalar dataType="fpx:real" units="cmlUnits:dimensionless">5.000000000000e-1</scalar>
+ </parameter>
+ <parameter dictRef="siesta:dDtol" name="DM.Tolerance">
+ <scalar dataType="fpx:real" units="siestaUnits:eAng_3">1.000000000000e-4</scalar>
+ </parameter>
+ <parameter dictRef="siesta:ReqEnergyConv" name="DM.RequireEnergyConvergence">
+ <scalar dataType="xsd:boolean">false</scalar>
+ </parameter>
+ <parameter dictRef="siesta:dEtol" name="DM.EnergyTolerance">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">1.000000000000e-5</scalar>
+ </parameter>
+ <parameter dictRef="siesta:ReqHarrisConv" name="DM.RequireHarrisConvergence">
+ <scalar dataType="xsd:boolean">false</scalar>
+ </parameter>
+ <parameter dictRef="siesta:Harris_tolerance" name="DM.HarrisTolerance">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">7.349806700084e-7</scalar>
+ </parameter>
+ <parameter dictRef="siesta:usesavedm" name="DM.UseSaveDM">
+ <scalar dataType="xsd:boolean">true</scalar>
+ </parameter>
+ <parameter dictRef="siesta:negl" name="NeglNonOverlapInt">
+ <scalar dataType="xsd:boolean">false</scalar>
+ </parameter>
+ <parameter dictRef="siesta:SCFmethod" name="SolutionMethod">
+ <scalar dataType="xsd:string">diagon</scalar>
+ </parameter>
+ <parameter dictRef="siesta:DaC" name="Diag.DivideAndConquer">
+ <scalar dataType="xsd:boolean">true</scalar>
+ </parameter>
+ <parameter dictRef="siesta:MemoryFactor" name="Diag.Memory">
+ <scalar dataType="fpx:real" units="cmlUnits:dimensionless">1.000000000000e0</scalar>
+ </parameter>
+ <parameter dictRef="siesta:etemp" name="ElectronicTemperature">
+ <scalar dataType="fpx:real" units="siestaUnits:Ry">3.166782114858e-5</scalar>
+ </parameter>
+ <parameter dictRef="siesta:fixspin" name="FixSpin">
+ <scalar dataType="xsd:boolean">false</scalar>
+ </parameter>
+ <parameter dictRef="siesta:ts" name="TotalSpin">
+ <scalar dataType="fpx:real" units="siestaUnits:eSpin">0.000000000000e0</scalar>
+ </parameter>
+ <parameter name="MD.TypeOfRun">
+ <scalar dataType="xsd:string">Single-Point</scalar>
+ </parameter>
+ <parameter name="MD.BulkModulus">
+ <scalar dataType="fpx:real" units="siestaUnits:Ry_Bohr__3">6.797730000000e-3</scalar>
+ </parameter>
+ </parameterList>
+ <propertyList dictRef="siesta:kpoints" title="k-points">
+ <property dictRef="siesta:nkpnt">
+ <scalar dataType="xsd:integer" units="cmlUnits:countable">63</scalar>
+ </property>
+ <kpoint coords="0.000000000000e0 0.000000000000e0 -6.487643222044e-1" weight="1.600000000000e-2"/>
+ <kpoint coords="-1.621910805511e-1 1.621910805511e-1 -4.865732416533e-1" weight="1.600000000000e-2"/>
+ <kpoint coords="-3.243821611022e-1 3.243821611022e-1 -3.243821611022e-1" weight="1.600000000000e-2"/>
+ <kpoint coords="-4.865732416533e-1 4.865732416533e-1 -1.621910805511e-1" weight="1.600000000000e-2"/>
+ <kpoint coords="-6.487643222044e-1 6.487643222044e-1 0.000000000000e0" weight="1.600000000000e-2"/>
+ <kpoint coords="1.621910805511e-1 -1.621910805511e-1 -4.865732416533e-1" weight="1.600000000000e-2"/>
+ <kpoint coords="0.000000000000e0 0.000000000000e0 -3.243821611022e-1" weight="1.600000000000e-2"/>
+ <kpoint coords="-1.621910805511e-1 1.621910805511e-1 -1.621910805511e-1" weight="1.600000000000e-2"/>
+ <kpoint coords="-3.243821611022e-1 3.243821611022e-1 0.000000000000e0" weight="1.600000000000e-2"/>
+ <kpoint coords="-4.865732416533e-1 4.865732416533e-1 1.621910805511e-1" weight="1.600000000000e-2"/>
+ <kpoint coords="3.243821611022e-1 -3.243821611022e-1 -3.243821611022e-1" weight="1.600000000000e-2"/>
+ <kpoint coords="1.621910805511e-1 -1.621910805511e-1 -1.621910805511e-1" weight="1.600000000000e-2"/>
+ <kpoint coords="0.000000000000e0 0.000000000000e0 0.000000000000e0" weight="8.000000000000e-3"/>
+ <kpoint coords="1.621910805511e-1 1.621910805511e-1 -8.109554027555e-1" weight="1.600000000000e-2"/>
+ <kpoint coords="0.000000000000e0 3.243821611022e-1 -6.487643222044e-1" weight="1.600000000000e-2"/>
+ <kpoint coords="-1.621910805511e-1 4.865732416533e-1 -4.865732416533e-1" weight="1.600000000000e-2"/>
+ <kpoint coords="-3.243821611022e-1 6.487643222044e-1 -3.243821611022e-1" weight="1.600000000000e-2"/>
+ <kpoint coords="-4.865732416533e-1 8.109554027555e-1 -1.621910805511e-1" weight="1.600000000000e-2"/>
+ <kpoint coords="3.243821611022e-1 0.000000000000e0 -6.487643222044e-1" weight="1.600000000000e-2"/>
+ <kpoint coords="1.621910805511e-1 1.621910805511e-1 -4.865732416533e-1" weight="1.600000000000e-2"/>
+ <kpoint coords="0.000000000000e0 3.243821611022e-1 -3.243821611022e-1" weight="1.600000000000e-2"/>
+ <kpoint coords="-1.621910805511e-1 4.865732416533e-1 -1.621910805511e-1" weight="1.600000000000e-2"/>
+ <kpoint coords="-3.243821611022e-1 6.487643222044e-1 0.000000000000e0" weight="1.600000000000e-2"/>
+ <kpoint coords="4.865732416533e-1 -1.621910805511e-1 -4.865732416533e-1" weight="1.600000000000e-2"/>
+ <kpoint coords="3.243821611022e-1 0.000000000000e0 -3.243821611022e-1" weight="1.600000000000e-2"/>
+ <kpoint coords="1.621910805511e-1 1.621910805511e-1 -1.621910805511e-1" weight="1.600000000000e-2"/>
+ <kpoint coords="0.000000000000e0 3.243821611022e-1 0.000000000000e0" weight="1.600000000000e-2"/>
+ <kpoint coords="-1.621910805511e-1 4.865732416533e-1 1.621910805511e-1" weight="1.600000000000e-2"/>
+ <kpoint coords="6.487643222044e-1 -3.243821611022e-1 -3.243821611022e-1" weight="1.600000000000e-2"/>
+ <kpoint coords="4.865732416533e-1 -1.621910805511e-1 -1.621910805511e-1" weight="1.600000000000e-2"/>
+ <kpoint coords="3.243821611022e-1 0.000000000000e0 0.000000000000e0" weight="1.600000000000e-2"/>
+ <kpoint coords="1.621910805511e-1 1.621910805511e-1 1.621910805511e-1" weight="1.600000000000e-2"/>
+ <kpoint coords="0.000000000000e0 3.243821611022e-1 3.243821611022e-1" weight="1.600000000000e-2"/>
+ <kpoint coords="8.109554027555e-1 -4.865732416533e-1 -1.621910805511e-1" weight="1.600000000000e-2"/>
+ <kpoint coords="6.487643222044e-1 -3.243821611022e-1 0.000000000000e0" weight="1.600000000000e-2"/>
+ <kpoint coords="4.865732416533e-1 -1.621910805511e-1 1.621910805511e-1" weight="1.600000000000e-2"/>
+ <kpoint coords="3.243821611022e-1 0.000000000000e0 3.243821611022e-1" weight="1.600000000000e-2"/>
+ <kpoint coords="1.621910805511e-1 1.621910805511e-1 4.865732416533e-1" weight="1.600000000000e-2"/>
+ <kpoint coords="3.243821611022e-1 3.243821611022e-1 -9.731464833065e-1" weight="1.600000000000e-2"/>
+ <kpoint coords="1.621910805511e-1 4.865732416533e-1 -8.109554027555e-1" weight="1.600000000000e-2"/>
+ <kpoint coords="0.000000000000e0 6.487643222044e-1 -6.487643222044e-1" weight="1.600000000000e-2"/>
+ <kpoint coords="-1.621910805511e-1 8.109554027555e-1 -4.865732416533e-1" weight="1.600000000000e-2"/>
+ <kpoint coords="-3.243821611022e-1 9.731464833065e-1 -3.243821611022e-1" weight="1.600000000000e-2"/>
+ <kpoint coords="4.865732416533e-1 1.621910805511e-1 -8.109554027555e-1" weight="1.600000000000e-2"/>
+ <kpoint coords="3.243821611022e-1 3.243821611022e-1 -6.487643222044e-1" weight="1.600000000000e-2"/>
+ <kpoint coords="1.621910805511e-1 4.865732416533e-1 -4.865732416533e-1" weight="1.600000000000e-2"/>
+ <kpoint coords="0.000000000000e0 6.487643222044e-1 -3.243821611022e-1" weight="1.600000000000e-2"/>
+ <kpoint coords="-1.621910805511e-1 8.109554027555e-1 -1.621910805511e-1" weight="1.600000000000e-2"/>
+ <kpoint coords="6.487643222044e-1 0.000000000000e0 -6.487643222044e-1" weight="1.600000000000e-2"/>
+ <kpoint coords="4.865732416533e-1 1.621910805511e-1 -4.865732416533e-1" weight="1.600000000000e-2"/>
+ <kpoint coords="3.243821611022e-1 3.243821611022e-1 -3.243821611022e-1" weight="1.600000000000e-2"/>
+ <kpoint coords="1.621910805511e-1 4.865732416533e-1 -1.621910805511e-1" weight="1.600000000000e-2"/>
+ <kpoint coords="0.000000000000e0 6.487643222044e-1 0.000000000000e0" weight="1.600000000000e-2"/>
+ <kpoint coords="8.109554027555e-1 -1.621910805511e-1 -4.865732416533e-1" weight="1.600000000000e-2"/>
+ <kpoint coords="6.487643222044e-1 0.000000000000e0 -3.243821611022e-1" weight="1.600000000000e-2"/>
+ <kpoint coords="4.865732416533e-1 1.621910805511e-1 -1.621910805511e-1" weight="1.600000000000e-2"/>
+ <kpoint coords="3.243821611022e-1 3.243821611022e-1 0.000000000000e0" weight="1.600000000000e-2"/>
+ <kpoint coords="1.621910805511e-1 4.865732416533e-1 1.621910805511e-1" weight="1.600000000000e-2"/>
+ <kpoint coords="9.731464833065e-1 -3.243821611022e-1 -3.243821611022e-1" weight="1.600000000000e-2"/>
+ <kpoint coords="8.109554027555e-1 -1.621910805511e-1 -1.621910805511e-1" weight="1.600000000000e-2"/>
+ <kpoint coords="6.487643222044e-1 0.000000000000e0 0.000000000000e0" weight="1.600000000000e-2"/>
+ <kpoint coords="4.865732416533e-1 1.621910805511e-1 1.621910805511e-1" weight="1.600000000000e-2"/>
+ <kpoint coords="3.243821611022e-1 3.243821611022e-1 3.243821611022e-1" weight="1.600000000000e-2"/>
+ <property dictRef="siesta:kcutof">
+ <scalar dataType="fpx:real" units="siestaUnits:angstrom">7.247844507162e0</scalar>
+ </property>
+ </propertyList>
+ <property dictRef="siesta:kscell">
+ <matrix rows="3" columns="3" dataType="xsd:integer" units="siestaUnits:Ang">0 5 0 0 0 5 5 0 0</matrix>
+ </property>
+ <property dictRef="siesta:kdispl">
+ <array size="3" dataType="fpx:real" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 0.000000000000e0</array>
+ </property>
+ <module serial="1" dictRef="Single-Point" role="step">
+ <molecule>
+ <atomArray>
+ <atom elementType="Mg" x3="0.000000000000e0" y3="0.000000000000e0" z3="0.000000000000e0" ref="siesta:e001"/>
+ <atom elementType="O" x3="2.050000000000e0" y3="2.050000000000e0" z3="2.050000000000e0" ref="siesta:e002"/>
+ </atomArray>
+ </molecule>
+ <lattice dictRef="siesta:ucell">
+ <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">0.000000000000e0 2.050000000000e0 2.050000000000e0</latticeVector>
+ <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">2.050000000000e0 0.000000000000e0 2.050000000000e0</latticeVector>
+ <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">2.050000000000e0 2.050000000000e0 0.000000000000e0</latticeVector>
+ </lattice>
+ <crystal title="Lattice Parameters">
+ <cellParameter latticeType="real" parameterType="length" units="units:angstrom">2.899138 2.899138 2.899138</cellParameter>
+ <cellParameter latticeType="real" parameterType="angle" units="units:degree">60.000000 60.000000 60.000000</cellParameter>
+ </crystal>
+ <propertyList>
+ <property dictRef="siesta:ntm" title="Mesh">
+ <array size="3" dataType="xsd:integer" units="cmlUnits:countable">24 24 24</array>
+ </property>
+ <property dictRef="siesta:g2max" title="Requested Cut-Off">
+ <scalar dataType="fpx:real" units="siestaUnits:Ry">2.000000000000e2</scalar>
+ </property>
+ <property dictRef="siesta:g2mesh" title="Actual Cut-Off">
+ <scalar dataType="fpx:real" units="siestaUnits:Ry">2.841042233816e2</scalar>
+ </property>
+ </propertyList>
+ <module serial="1" dictRef="SCF" role="step">
+ <propertyList title="Energy Decomposition">
+ <property dictRef="siesta:Ebs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-114.648140</scalar>
+ </property>
+ <property dictRef="siesta:Eions">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">636.601733</scalar>
+ </property>
+ <property dictRef="siesta:Ena">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">61.311791</scalar>
+ </property>
+ <property dictRef="siesta:Ekin">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">324.345020</scalar>
+ </property>
+ <property dictRef="siesta:Enl">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-103.446989</scalar>
+ </property>
+ <property dictRef="siesta:DEna">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-0.000002 </scalar>
+ </property>
+ <property dictRef="siesta:DUscf">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000 </scalar>
+ </property>
+ <property dictRef="siesta:DUext">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar>
+ </property>
+ <property dictRef="siesta:Exc">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-117.911370</scalar>
+ </property>
+ <property dictRef="siesta:Ecorrec">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar>
+ </property>
+ <property dictRef="siesta:Emad">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar>
+ </property>
+ <property dictRef="siesta:Emeta">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar>
+ </property>
+ <property dictRef="siesta:Emm">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar>
+ </property>
+ <property dictRef="siesta:Ekinion">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar>
+ </property>
+ <property dictRef="siesta:EharrsK">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-469.069575</scalar>
+ </property>
+ <property dictRef="siesta:EtotK">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-472.303283</scalar>
+ </property>
+ <property dictRef="siesta:FreeEK">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-472.303283</scalar>
+ </property>
+ </propertyList>
+ <propertyList title="SCF Cycle">
+ <property dictRef="siesta:Eharrs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-469.0695746</scalar>
+ </property>
+ <property dictRef="siesta:FreeE">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-472.3032834</scalar>
+ </property>
+ <property dictRef="siesta:Ef">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-2.7459106</scalar>
+ </property>
+ </propertyList>
+ </module>
+ <module serial="2" dictRef="SCF" role="step">
+ <propertyList title="SCF Cycle">
+ <property dictRef="siesta:Eharrs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-466.6104319</scalar>
+ </property>
+ <property dictRef="siesta:FreeE">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-463.7423025</scalar>
+ </property>
+ <property dictRef="siesta:Ef">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">1.3216006</scalar>
+ </property>
+ </propertyList>
+ </module>
+ <module serial="3" dictRef="SCF" role="step">
+ <propertyList title="SCF Cycle">
+ <property dictRef="siesta:Eharrs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-465.6318075</scalar>
+ </property>
+ <property dictRef="siesta:FreeE">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-467.4763521</scalar>
+ </property>
+ <property dictRef="siesta:Ef">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-3.1601606</scalar>
+ </property>
+ </propertyList>
+ </module>
+ <module serial="4" dictRef="SCF" role="step">
+ <propertyList title="SCF Cycle">
+ <property dictRef="siesta:Eharrs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-465.6415532</scalar>
+ </property>
+ <property dictRef="siesta:FreeE">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-465.3615415</scalar>
+ </property>
+ <property dictRef="siesta:Ef">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-2.7089048</scalar>
+ </property>
+ </propertyList>
+ </module>
+ <module serial="5" dictRef="SCF" role="step">
+ <propertyList title="SCF Cycle">
+ <property dictRef="siesta:Eharrs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-465.6263231</scalar>
+ </property>
+ <property dictRef="siesta:FreeE">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-465.6212638</scalar>
+ </property>
+ <property dictRef="siesta:Ef">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-2.9856417</scalar>
+ </property>
+ </propertyList>
+ </module>
+ <module serial="6" dictRef="SCF" role="step">
+ <propertyList title="SCF Cycle">
+ <property dictRef="siesta:Eharrs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-465.6263231</scalar>
+ </property>
+ <property dictRef="siesta:FreeE">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-465.6361212</scalar>
+ </property>
+ <property dictRef="siesta:Ef">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-2.9896359</scalar>
+ </property>
+ </propertyList>
+ </module>
+ <module serial="7" dictRef="SCF" role="step">
+ <propertyList title="SCF Cycle">
+ <property dictRef="siesta:Eharrs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-465.6263228</scalar>
+ </property>
+ <property dictRef="siesta:FreeE">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-465.6337480</scalar>
+ </property>
+ <property dictRef="siesta:Ef">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-2.9891802</scalar>
+ </property>
+ </propertyList>
+ </module>
+ <module serial="8" dictRef="SCF" role="step">
+ <propertyList title="SCF Cycle">
+ <property dictRef="siesta:Eharrs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-465.6263223</scalar>
+ </property>
+ <property dictRef="siesta:FreeE">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-465.6262972</scalar>
+ </property>
+ <property dictRef="siesta:Ef">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-2.9877088</scalar>
+ </property>
+ </propertyList>
+ </module>
+ <module title="SCF Finalization">
+ <propertyList title="Final KS Energy">
+ <property dictRef="siesta:E_KS">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-465.626322</scalar>
+ </property>
+ <property dictRef="siesta:E_KS_egg">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-465.626322</scalar>
+ </property>
+ </propertyList>
+ <propertyList title="Forces">
+ <property dictRef="siesta:forces">
+ <matrix rows="3" columns="2" dataType="fpx:real" units="siestaUnits:evpa">5.724654115586e-14 5.708904068959e-14 2.973183691286e-12 1.712936044480e-13 1.393809436011e-18 -2.968901908699e-12</matrix>
+ </property>
+ <property dictRef="siesta:ftot">
+ <array size="3" dataType="fpx:real" units="siestaUnits:evpa">2.285401456039e-13 5.709043449902e-14 4.281782587427e-15</array>
+ </property>
+ <property dictRef="siesta:fmax">
+ <scalar dataType="fpx:real" units="siestaUnits:evpa">2.973183691286e-12</scalar>
+ </property>
+ <property dictRef="siesta:fres">
+ <scalar dataType="fpx:real" units="siestaUnits:evpa">1.717074917293e-12</scalar>
+ </property>
+ <property dictRef="siesta:cfmax">
+ <scalar dataType="fpx:real" units="siestaUnits:evpa">2.973183691286e-12</scalar>
+ </property>
+ </propertyList>
+ <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
+ <propertyList title="Unpolarized">
+ <propertyList title="Mg">
+ <property title="Orbital list">
+ <array size="1" delimiter=" " dataType="xsd:string">3s </array>
+ </property>
+ <propertyList title="atom 1">
+ <property title="Atomic Charge">
+ <scalar dataType="fpx:real" units="siestaUnits:e">9.654902041734e-1</scalar>
+ </property>
+ <property title="Orbital Charges">
+ <array size="1" dataType="fpx:real" units="siestaUnits:e">9.654902041734e-1</array>
+ </property>
+ </propertyList>
+ </propertyList>
+ <propertyList title="O">
+ <property title="Orbital list">
+ <array size="4" delimiter=" " dataType="xsd:string">2s 2py 2pz 2px </array>
+ </property>
+ <propertyList title="atom 2">
+ <property title="Atomic Charge">
+ <scalar dataType="fpx:real" units="siestaUnits:e">7.034509795827e0</scalar>
+ </property>
+ <property title="Orbital Charges">
+ <array size="4" dataType="fpx:real" units="siestaUnits:e">1.824634983005e0 1.736624937607e0 1.736624937607e0 1.736624937607e0</array>
+ </property>
+ </propertyList>
+ </propertyList>
+ <property title="Total Charge">
+ <scalar dataType="fpx:real" units="siestaUnits:e">8.000000000000e0</scalar>
+ </property>
+ </propertyList>
+ </propertyList>
+ </module>
+ </module>
+ <module title="Finalization">
+ <molecule>
+ <atomArray>
+ <atom elementType="Mg" x3="0.000000000000e0" y3="0.000000000000e0" z3="0.000000000000e0" ref="siesta:e001"/>
+ <atom elementType="O" x3="2.050000000000e0" y3="2.050000000000e0" z3="2.050000000000e0" ref="siesta:e002"/>
+ </atomArray>
+ </molecule>
+ <lattice dictRef="siesta:ucell">
+ <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">0.000000000000e0 2.050000000000e0 2.050000000000e0</latticeVector>
+ <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">2.050000000000e0 0.000000000000e0 2.050000000000e0</latticeVector>
+ <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">2.050000000000e0 2.050000000000e0 0.000000000000e0</latticeVector>
+ </lattice>
+ <propertyList title="Eigenvalues">
+ <property dictRef="siesta:E_Fermi" title="Fermi Energy">
+ <scalar dataType="fpx:real" units="siestaUnits:ev">-2.98771</scalar>
+ </property>
+ <property dictRef="siesta:nkpoints" title="Number of k-points">
+ <scalar dataType="xsd:integer" units="cmlUnits:countable">63</scalar>
+ </property>
+ <propertyList dictRef="siesta:kpt_band">
+ <kpoint coords="0.000000000000e0 0.000000000000e0 -6.487643222044e-1" weight="1.600000000000e-2"/>
+ <property dictRef="siesta:eigenenergies">
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+ </property>
+ <kpoint coords="-1.621910805511e-1 1.621910805511e-1 -4.865732416533e-1" weight="1.600000000000e-2"/>
+ <property dictRef="siesta:eigenenergies">
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+ </property>
+ <kpoint coords="-3.243821611022e-1 3.243821611022e-1 -3.243821611022e-1" weight="1.600000000000e-2"/>
+ <property dictRef="siesta:eigenenergies">
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+ </property>
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+ <property dictRef="siesta:eigenenergies">
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+ </property>
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+ </property>
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+ </property>
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+ </property>
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+ </property>
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+ </property>
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+ </property>
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+ </property>
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diff --git a/parser/parser-siesta/MgO/NON_TRIMMED_KP_LIST b/parser/parser-siesta/MgO/NON_TRIMMED_KP_LIST
new file mode 100644
index 0000000..ae7b4b8
--- /dev/null
+++ b/parser/parser-siesta/MgO/NON_TRIMMED_KP_LIST
@@ -0,0 +1,76 @@
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diff --git a/parser/parser-siesta/MgO/O.ion b/parser/parser-siesta/MgO/O.ion
new file mode 100644
index 0000000..275c6e8
--- /dev/null
+++ b/parser/parser-siesta/MgO/O.ion
@@ -0,0 +1,3563 @@
+<preamble>
+
+<basis_specs>
+===============================================================================
+O Z= 8 Mass= 16.000 Charge= 0.17977+309
+Lmxo=1 Lmxkb= 2 BasisType=split Semic=F
+L=0 Nsemic=0 Cnfigmx=2
+ n=1 nzeta=1 polorb=0
+ splnorm: 0.15000
+ vcte: 0.0000
+ rinn: 0.0000
+ qcoe: 0.0000
+ qyuk: 0.0000
+ qwid: 0.10000E-01
+ rcs: 3.3051
+ lambdas: 1.0000
+L=1 Nsemic=0 Cnfigmx=2
+ n=1 nzeta=1 polorb=0
+ splnorm: 0.15000
+ vcte: 0.0000
+ rinn: 0.0000
+ qcoe: 0.0000
+ qyuk: 0.0000
+ qwid: 0.10000E-01
+ rcs: 3.9372
+ lambdas: 1.0000
+-------------------------------------------------------------------------------
+L=0 Nkbl=1 erefs: -1.7424
+L=1 Nkbl=1 erefs:-0.67659
+L=2 Nkbl=1 erefs: 0.23862E-02
+===============================================================================
+</basis_specs>
+
+<pseudopotential_header>
+ O ca nrl nc
+ ATM3 6-APR-05 Troullier-Martins
+ 2s 2.00 r= 1.14/2p 4.00 r= 1.14/3d 0.00 r= 1.48/4f 0.00 r= 1.48/
+</pseudopotential_header>
+</preamble>
+O # Symbol
+O # Label
+ 8 # Atomic number
+ 6.00000000000 # Valence charge
+ 16.0000000000 # Mass
+ 43.8888174161 # Self energy
+ 1 2 # Lmax for basis, no. of nl orbitals
+ 2 3 # Lmax for projectors, no. of nl KB projectors
+# PAOs:__________________________
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diff --git a/parser/parser-siesta/MgO/O.ion.xml b/parser/parser-siesta/MgO/O.ion.xml
new file mode 100644
index 0000000..fc40b83
--- /dev/null
+++ b/parser/parser-siesta/MgO/O.ion.xml
@@ -0,0 +1,4151 @@
+<ion version="0.1">
+<symbol> O </symbol>
+<label> O </label>
+<z> 8 </z>
+<valence> 6.00000000000 </valence>
+<mass> 16.0000000000 </mass>
+<self_energy> 43.8888174161 </self_energy>
+<lmax_basis> 1 </lmax_basis>
+<norbs_nl> 2 </norbs_nl>
+<lmax_projs> 2 </lmax_projs>
+<nprojs_nl> 3 </nprojs_nl>
+<preamble>
+
+<basis_specs>
+===============================================================================
+O Z= 8 Mass= 16.000 Charge= 0.17977+309
+Lmxo=1 Lmxkb= 2 BasisType=split Semic=F
+L=0 Nsemic=0 Cnfigmx=2
+ n=1 nzeta=1 polorb=0
+ splnorm: 0.15000
+ vcte: 0.0000
+ rinn: 0.0000
+ qcoe: 0.0000
+ qyuk: 0.0000
+ qwid: 0.10000E-01
+ rcs: 3.3051
+ lambdas: 1.0000
+L=1 Nsemic=0 Cnfigmx=2
+ n=1 nzeta=1 polorb=0
+ splnorm: 0.15000
+ vcte: 0.0000
+ rinn: 0.0000
+ qcoe: 0.0000
+ qyuk: 0.0000
+ qwid: 0.10000E-01
+ rcs: 3.9372
+ lambdas: 1.0000
+-------------------------------------------------------------------------------
+L=0 Nkbl=1 erefs: -1.7424
+L=1 Nkbl=1 erefs:-0.67659
+L=2 Nkbl=1 erefs: 0.23862E-02
+===============================================================================
+</basis_specs>
+
+<pseudopotential_header>
+ O ca nrl nc
+ ATM3 6-APR-05 Troullier-Martins
+ 2s 2.00 r= 1.14/2p 4.00 r= 1.14/3d 0.00 r= 1.48/4f 0.00 r= 1.48/
+</pseudopotential_header>
+</preamble>
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+ l=" 0"
+ n=" 2"
+ z=" 1"
+ ispol=" 0"
+ population=" 2.00000000000"
+ >
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diff --git a/parser/parser-siesta/MgO/O.psf b/parser/parser-siesta/MgO/O.psf
new file mode 100644
index 0000000..45b72c9
--- /dev/null
+++ b/parser/parser-siesta/MgO/O.psf
@@ -0,0 +1,1821 @@
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diff --git a/parser/parser-siesta/MgO/OCCS b/parser/parser-siesta/MgO/OCCS
new file mode 100644
index 0000000..1ee9475
--- /dev/null
+++ b/parser/parser-siesta/MgO/OCCS
@@ -0,0 +1,63 @@
+ 1 1 0.01600000 4
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diff --git a/parser/parser-siesta/MgO/TIMES b/parser/parser-siesta/MgO/TIMES
new file mode 100644
index 0000000..0757f68
--- /dev/null
+++ b/parser/parser-siesta/MgO/TIMES
@@ -0,0 +1,67 @@
+
+timer: Number of nodes = 2
+timer: Busiest calculating node was node = 1
+timer: Times refer to node = 1
+timer: Total elapsed wall-clock time (sec) = 2.400
+timer: CPU times (sec):
+Calc: Sum, Avge, myNode, Avg/Max = 4.675 2.338 2.397 0.975
+No communications time available. Compile with -DMPI_TIMING
+Tot: Sum, Avge, myNode, Avg/Max = 4.675 2.338 2.397 0.975
+Program times printed if > 0.000E+00 of total
+
+Program Calls Prg.com Prg.com Prg.tot Prg.tot Nod.avg
+ /Tot.com /Tot.tot/Nod.max
+siesta 1 0.000 0.0000 2.397 1.0000 0.975
+Setup 1 0.000 0.0000 0.624 0.2603 0.965
+IterGeom 1 0.000 0.0000 1.548 0.6458 0.975
+state_init 1 0.000 0.0000 0.127 0.0530 0.874
+hsparse 1 0.000 0.0000 0.003 0.0013 0.875
+overlap 1 0.000 0.0000 0.006 0.0025 0.929
+Setup_H0 1 0.000 0.0000 0.349 0.1456 0.999
+naefs 2 0.000 0.0000 0.001 0.0004 0.750
+kinefsm 2 0.000 0.0000 0.006 0.0025 0.917
+nlefsm 2 0.000 0.0000 0.144 0.0601 0.803
+DHSCF_Init 1 0.000 0.0000 0.248 0.1035 0.905
+DHSCF1 1 0.000 0.0000 0.047 0.0196 0.990
+INITMESH 3 0.000 0.0000 0.048 0.0200 0.500
+DHSCF2 1 0.000 0.0000 0.201 0.0839 0.881
+REMESH 1 0.000 0.0000 0.072 0.0300 0.674
+SPLOAD 2 0.000 0.0000 0.048 0.0200 0.500
+REORD 12 0.000 0.0000 0.001 0.0004 0.500
+PHION 1 0.000 0.0000 0.058 0.0242 0.992
+POISON 11 0.000 0.0000 0.019 0.0079 0.868
+fft 22 0.000 0.0000 0.017 0.0071 0.794
+IterSCF 8 0.000 0.0000 0.869 0.3625 0.987
+setup_H 8 0.000 0.0000 0.149 0.0622 0.987
+DHSCF 10 0.000 0.0000 0.466 0.1944 0.805
+DHSCF3 10 0.000 0.0000 0.387 0.1615 0.762
+rhoofd 10 0.000 0.0000 0.245 0.1022 0.641
+cellXC 10 0.000 0.0000 0.025 0.0104 0.981
+vmat 9 0.000 0.0000 0.065 0.0271 0.992
+compute_dm 8 0.000 0.0000 0.697 0.2908 0.991
+diagon 8 0.000 0.0000 0.587 0.2449 0.984
+c-eigval 504 0.000 0.0000 0.265 0.1106 0.994
+cdiag 1008 0.000 0.0000 0.586 0.2445 0.995
+cdiag1 1008 0.000 0.0000 0.019 0.0079 0.554
+cdiag2 1008 0.000 0.0000 0.025 0.0104 0.636
+cdiag3 1008 0.000 0.0000 0.466 0.1944 0.773
+cdiag4 1008 0.000 0.0000 0.062 0.0259 0.887
+c-eigvec 504 0.000 0.0000 0.321 0.1339 0.991
+MIXER 7 0.000 0.0000 0.008 0.0033 0.625
+WriteDM 8 0.000 0.0000 0.018 0.0075 0.806
+PostSCF 1 0.000 0.0000 0.200 0.0834 0.802
+DHSCF4 1 0.000 0.0000 0.079 0.0330 0.988
+dfscf 1 0.000 0.0000 0.035 0.0146 0.973
+No communications time available. Compile with -DMPI_TIMING
+
+Definitions:
+Program: Name of a time-profiled routine (or code section)
+Calls: Number of profiled calls to a program
+Prg.com: CPU time in communications in one program in one node
+Tot.com: CPU time in communications in all progs. in one node
+Prg.tot: total CPU time in one program in one node
+Tot.tot: total CPU time in all programs in one node
+Nod.avg: average calculation time in one program across nodes
+Nod.max: maximum calculation time in one program across nodes
+Calculation time: CPU time excluding communications
+
diff --git a/parser/parser-siesta/MgO/err.out.log b/parser/parser-siesta/MgO/err.out.log
new file mode 100644
index 0000000..e69de29
diff --git a/parser/parser-siesta/MgO/fdf-37522.log b/parser/parser-siesta/MgO/fdf-37522.log
new file mode 100644
index 0000000..9867bc5
--- /dev/null
+++ b/parser/parser-siesta/MgO/fdf-37522.log
@@ -0,0 +1,299 @@
+SystemName Magnesium Oxide Crystal
+SystemLabel MgO
+XML.Write T # default value
+XML.AbortOnErrors F # default value
+XML.AbortOnWarnings F # default value
+timer_report_threshold 0.000000000 # default value
+UseTreeTimer F # default value
+alloc_report_level 0 # default value
+alloc_report_threshold 0.000000000 # default value
+xc.functional LDA
+xc.authors CA
+MM.Cutoff 30.00000000 Bohr # default value
+MM.UnitsEnergy eV # default value
+MM.UnitsDistance Ang # default value
+WriteIonPlotFiles F # default value
+Atom.Debug.KB.Generation F # default value
+KB.New.Reference.Orbitals F # default value
+user-basis F # default value
+user-basis-netcdf F # default value
+ReparametrizePseudos F # default value
+Restricted.Radial.Grid T # default value
+Rmax.Radial.Grid 0.000000000 # default value
+PAO.BasisSize SZ
+PAO.BasisType split # default value
+PAO.SoftDefault F # default value
+PAO.SoftInnerRadius 0.9000000000 # default value
+PAO.SoftPotential 40.00000000 # default value
+PAO.SplitNorm 0.1500000000 # default value
+PAO.SplitNormH -1.000000000 # default value
+Number_of_species 2
+%block Chemical_species_label
+ 1 12 Mg
+ 2 8 O
+%endblock Chemical_species_label
+FilterCutoff 0.000000000 Ry # default value
+FilterTol 0.000000000 Ry # default value
+KB.Rmax 6.000000000 Bohr # default value
+PAO.EnergyShift 0.2000000000E-01 Ry # default value
+PAO.SplitTailNorm F # default value
+PAO.FixSplitTable F # default value
+PAO.NewSplitCode F # default value
+PAO.Filter F # default value
+PAO.OldStylePolorbs T # default value
+PAO.SplitTailNorm F # default value
+PAO.FixSplitTable F # default value
+PAO.NewSplitCode F # default value
+Vna.Filter F # default value
+PCC.Filter F # default value
+FilterCutoff 0.000000000 Ry # default value
+FilterTol 0.000000000 Ry # default value
+KB.Rmax 6.000000000 Bohr # default value
+PAO.EnergyShift 0.2000000000E-01 Ry # default value
+PAO.SplitTailNorm F # default value
+PAO.FixSplitTable F # default value
+PAO.NewSplitCode F # default value
+PAO.Filter F # default value
+PAO.Filter F # default value
+PAO.OldStylePolorbs T # default value
+PAO.SplitTailNorm F # default value
+PAO.FixSplitTable F # default value
+PAO.NewSplitCode F # default value
+Vna.Filter F # default value
+PAO.BasisType split # default value
+Atom-Setup-Only F # default value
+UseStructFile F # default value
+MD.UseStructFile F # default value
+LatticeConstant 7.747880199 Bohr
+# above item originally: LatticeConstant 4.100000000 Ang
+%block LatticeVectors
+%block LatticeVectors
+ 0.000 0.500 0.500
+ 0.500 0.000 0.500
+ 0.500 0.500 0.000
+AtomicCoordinatesFormat ScaledCartesian
+NumberOfAtoms 2
+ZM.UnitsLength Bohr # default value
+ZM.UnitsAngle rad # default value
+ZM.ForceTolLength 0.1555740000E-02 Ry/Bohr # default value
+ZM.ForceTolAngle 0.3565490000E-02 Ry/rad # default value
+ZM.MaxDisplLength 0.2000000000 Bohr # default value
+ZM.MaxDisplAngle 0.3000000000E-02 rad # default value
+ZM.CalcAllForces F # default value
+%block AtomicCoordinatesAndAtomicSpecies
+ .000 .000 .000 1
+ .500 .500 .500 2
+UseSaveData F # default value
+MD.UseSaveXV F
+MD.UseSaveZM F # default value
+WriteCoorInitial T # label by itself
+MD.TypeOfRun cg
+MaxBondDistance 6.000000000 Bohr # default value
+Output-Structure-Only F # default value
+WriteCoorXmol F
+SpinPolarized F
+NonCollinearSpin F # default value
+HSetupOnly F # default value
+LongOutput F # default value
+WriteDenchar T # label by itself
+WriteMullikenPop 1
+WriteHirshfeldPop F # default value
+WriteVoronoiPop F # default value
+PartialChargesAtEveryGeometry F # default value
+PartialChargesAtEveryScfStep F # default value
+MeshCutoff 200.0000000 Ry
+# above item originally: MeshCutoff 200.0000000 Ry
+NetCharge 0.000000000 # default value
+MinSCFIterations 0 # default value
+MaxSCFIterations 100
+SCFMustConverge F # default value
+MixHamiltonian F # default value
+TS.MixH F # default value
+MixCharge F # default value
+Compat-pre-v4-DM-H F # default value
+SCF.MixAfterConvergence F # default value
+SCF.Recompute-H-After-Scf F # default value
+DM.NumberPulay 3
+DM.NumberBroyden 0 # default value
+DM.FIRE.Mixing F # default value
+DM.MixSCF1 F # default value
+DM.PulayOnFile F # default value
+DM.Pulay.Avoid.First.After.Kick F # default value
+DM.MixingWeight 0.3000000000
+DM.OccupancyTolerance 0.1000000000E-11 # default value
+DM.NumberKick 0 # default value
+DM.KickMixingWeight 0.5000000000 # default value
+DM.Tolerance 0.1000000000E-03
+DM.RequireEnergyConvergence F # default value
+DM.EnergyTolerance 0.7349806700E-06 Ry # default value
+DM.RequireHarrisConvergence F # default value
+DM.HarrisTolerance 0.7349806700E-06 Ry # default value
+MonitorForcesInSCF F # default value
+UseSaveData F # default value
+DM.UseSaveDM T # label by itself
+NeglNonOverlapInt F # default value
+SolutionMethod diagon
+Diag.DivideAndConquer T # default value
+Diag.Memory 1.000000000 # default value
+ElectronicTemperature 0.3166782115E-04 Ry
+# above item originally: ElectronicTemperature 5.000000000 K
+FixSpin F # default value
+ON.MaxNumIter 1000 # default value
+ON.etol 0.1000000000E-07 # default value
+ON.eta 0.000000000 Ry # default value
+ON.eta_alpha 0.000000000 Ry # default value
+ON.eta_beta 0.000000000 Ry # default value
+On.RcLWF 9.500000000 Bohr # default value
+ON.UseSaveLWF F # default value
+ON.functional kim # default value
+ON.ChemicalPotentialUse F # default value
+ON.ChemicalPotential F # default value
+ON.ChemicalPotentialRc 9.500000000 Bohr # default value
+ON.ChemicalPotentialTemperature 0.5000000000E-01 Ry # default value
+ON.ChemicalPotentialOrder 100 # default value
+MD.VariableCell F # default value
+compat-pre-v4-dynamics F # default value
+MD.TypeOfRun cg
+MD.UseSaveCG F
+Optim.Broyden F # default value
+MD.NumCGsteps 0 # default value
+MD.MaxCGDispl 0.2000000000 Bohr # default value
+MD.MaxForceTol 0.1555740000E-02 Ry/Bohr # default value
+MD.MaxStressTol 0.6797730000E-04 Ry/Bohr**3 # default value
+MD.InitialTimeStep 1 # default value
+MD.FinalTimeStep 1 # default value
+MD.LengthTimeStep 1.000000000 fs # default value
+MD.Quench F # default value
+MD.FireQuench F # default value
+MD.InitialTemperature 0.000000000 K # default value
+MD.TargetTemperature 0.000000000 K # default value
+MD.TargetPressure 0.000000000 Ry/Bohr**3 # default value
+MD.NoseMass 100.0000000 Ry*fs**2 # default value
+MD.ParrinelloRahmanMass 100.0000000 Ry*fs**2 # default value
+MD.AnnealOption TemperatureAndPressure # default value
+MD.TauRelax 100.0000000 fs # default value
+MD.BulkModulus 0.6797730000E-02 Ry/Bohr**3 # default value
+MD.FCDispl 0.4000000000E-01 Bohr # default value
+MD.FCfirst 1 # default value
+MD.FClast 2 # default value
+UseSpatialDecomposition F # default value
+UseDomainDecomposition F # default value
+Harris_functional F # default value
+WriteKpoints F
+WriteForces T # label by itself
+WriteDM T # default value
+WriteDM.NetCDF F # default value
+WriteDM.History.NetCDF F # default value
+WriteDMHS.NetCDF F # default value
+WriteDMHS.History.NetCDF F # default value
+SCF.Read.Charge.NetCDF F # default value
+SCF.Read.Deformation.Charge.NetCDF F # default value
+SaveInitialChargeDensity F # default value
+UseNewDiagk F # default value
+WriteBands F
+WriteKbands F
+WriteEigenvalues F
+WriteCoorStep T # label by itself
+WriteMDhistory F
+WriteMDXmol F # default value
+UseSaveData F # default value
+SaveHS F # default value
+FixAuxiliaryCell F # default value
+NaiveAuxiliaryCell F # default value
+ReInitialiseDM T # default value
+DM.AllowReuse T # default value
+DM.AllowExtrapolation T # default value
+DM.NormalizationTolerance 0.1000000000E-04 # default value
+DM.NormalizeDuringSCF T # default value
+MullikenInSCF F # default value
+WarningMinimumAtomicDistance 1.000000000 Bohr # default value
+BornCharge F # default value
+ChangeKgridInMD F # default value
+Diag.ParallelOverK F # default value
+MD.RelaxCellOnly F # default value
+MD.RemoveIntraMolecularPressure F # default value
+COOP.Write F # default value
+SaveRho T # label by itself
+SaveDeltaRho T # label by itself
+SaveRhoXC F # default value
+SaveElectrostaticPotential F
+SaveNeutralAtomPotential F # default value
+SaveTotalPotential F
+SaveIonicCharge F # default value
+SaveBaderCharge F # default value
+SaveTotalCharge F # default value
+Siesta2Wannier90.WriteMmn F # default value
+Siesta2Wannier90.WriteUnk F # default value
+Siesta2Wannier90.WriteAmn F # default value
+Siesta2Wannier90.WriteEig F # default value
+Siesta2Wannier90.NumberOfBandsUp 0 # default value
+Siesta2Wannier90.NumberOfBandsDown 0 # default value
+Siesta2Wannier90.NumberOfBands 0 # default value
+RcSpatial 0.000000000 Bohr # default value
+ProcessorGridX 1 # default value
+ProcessorGridY 1 # default value
+ProcessorGridZ 1 # default value
+processorY 1 # default value
+blocksize 3 # default value
+NumberOfEigenStates 5 # default value
+TimeReversalSymmetryForKpoints T # default value
+kgrid_cutoff 13.22808814 Bohr
+# above item originally: kgrid_cutoff 7.000000000 Ang
+LongOutput F # default value
+WriteWaveFunctions F # default value
+ForceAuxCell F # default value
+AtomicCoordinatesFormat ScaledCartesian
+AtomCoorFormatOut ScaledCartesian # default value
+LatticeConstant 7.747880199 Bohr
+# above item originally: LatticeConstant 4.100000000 Ang
+DM.FormattedFiles F # default value
+DM.FormattedInput F # default value
+DM.FormattedOutput F # default value
+SCF.Pulay.Damping -1.000000000 # default value
+SCF.MixingWeightAfterPulay 0.5000000000 # default value
+SCF.PulayMinimumHistory 2 # default value
+SCF.PulayDmaxRegion 1000.000000 # default value
+SCF.LinearMixingAfterPulay F # default value
+SCF.Pulay.UseSVD F # default value
+SCF.Pulay.DebugSVD T # default value
+SCF.Pulay.RcondSVD 0.1000000000E-07 # default value
+MeshSubDivisions 2 # default value
+LatticeConstant 7.747880199 Bohr
+# above item originally: LatticeConstant 4.100000000 Ang
+%block LatticeVectors
+%block LatticeVectors
+ 0.000 0.500 0.500
+ 0.500 0.000 0.500
+ 0.500 0.500 0.000
+PROCS_PER_NODE 4 # default value
+PROCS_PER_NODE 4 # default value
+DirectPhi F # default value
+SimulateDoping F # default value
+Diag.ParallelOverK F # default value
+LatticeConstant 7.747880199 Bohr
+# above item originally: LatticeConstant 4.100000000 Ang
+%block LatticeVectors
+%block LatticeVectors
+ 0.000 0.500 0.500
+ 0.500 0.000 0.500
+ 0.500 0.500 0.000
+Diag.AllInOne F # default value
+Diag.DivideAndConquer T # default value
+Diag.NoExpert F # default value
+Diag.PreRotate F # default value
+Diag.Use2D T # default value
+SingleExcitation F # default value
+OccupationFunction FD # default value
+OccupationFunction FD # default value
+SCF.Want.Variational.EKS F # default value
+SCF.Want.Variational.EKS F # default value
+SCF.Want.Variational.EKS F # default value
+SCF.Want.Variational.EKS F # default value
+SCF.Want.Variational.EKS F # default value
+SCF.Want.Variational.EKS F # default value
+SCF.Want.Variational.EKS F # default value
+SCF.Want.Variational.EKS F # default value
+WriteCoorXmol F
+WriteCoorCerius F # default value
+BasisPressure 0.2000000000 GPa # default value
+OpticalCalculation F # default value
diff --git a/parser/parser-siesta/MgO/out b/parser/parser-siesta/MgO/out
new file mode 100644
index 0000000..b471104
--- /dev/null
+++ b/parser/parser-siesta/MgO/out
@@ -0,0 +1,552 @@
+Siesta Version: siesta-4.0--500
+Architecture : mpiifort
+Compiler flags: mpiifort -O2
+PP flags : -DMPI -DFC_HAVE_FLUSH -DFC_HAVE_ABORT
+PARALLEL version
+
+* Running on 2 nodes in parallel
+>> Start of run: 7-JUL-2016 8:44:53
+
+ ***********************
+ * WELCOME TO SIESTA *
+ ***********************
+
+reinit: Reading from standard input
+************************** Dump of input data file ****************************
+# FDF file for bulk MgO
+# General System descriptors
+SystemName Magnesium Oxide Crystal # Descriptive name of the system
+SystemLabel MgO # Short name for naming files
+NumberOfAtoms 2 # Number of atoms
+NumberOfSpecies 2 # Number of species
+%block Chemical_Species_Label
+ 1 12 Mg
+ 2 8 O
+%endblock Chemical_Species_Label
+PAO.BasisSize SZ
+# Lattice, coordinates, k-sampling
+AtomicCoordinatesFormat ScaledCartesian # Format for coordinates
+AtomicCoorFormatOut Ang
+%block AtomicCoordinatesAndAtomicSpecies
+ .000 .000 .000 1
+ .500 .500 .500 2
+%endblock AtomicCoordinatesAndAtomicSpecies
+LatticeConstant 4.10 Ang
+%block LatticeVectors
+ 0.000 0.500 0.500
+ 0.500 0.000 0.500
+ 0.500 0.500 0.000
+%endblock LatticeVectors
+kgrid_cutoff 7. Ang
+# DFT, Grid, SCF
+XC.functional LDA # Exchange-correlation functional type
+XC.authors CA # Particular parametrization of xc func
+SpinPolarized .false. # Spin unpolarized calculation
+MeshCutoff 200. Ry # Equivalent planewave cutoff for the grid
+MaxSCFIterations 100 # Maximum number of SCF iterations per step
+DM.MixingWeight 0.3 # New DM amount for next SCF cycle
+DM.Tolerance 1.d-4 # Tolerance in maximum difference
+ # between input and output DM
+DM.NumberPulay 3 # Number of SCF steps between pulay mixing
+# Eigenvalue problem: order-N or diagonalization
+SolutionMethod diagon # OrderN or Diagon
+ElectronicTemperature 5 K # Temp. for Fermi smearing
+# Molecular dynamics and relaxations
+MD.TypeOfRun cg # Type of dynamics:
+# Output options
+WriteCoorInitial
+WriteCoorStep
+WriteForces
+WriteKpoints .false.
+WriteEigenvalues .false.
+WriteKbands .false.
+WriteBands .false.
+WriteMullikenPop 1 # Write Mulliken Population Analysis
+WriteCoorXmol .false.
+WriteMDCoorXmol .false.
+WriteMDhistory .false.
+WriteCoorXmol .false.
+# Options for saving/reading information
+DM.UseSaveDM # Use DM Continuation files
+MD.UseSaveXV .false. # Use stored positions and velocities
+MD.UseSaveCG .false. # Use stored positions and velocities
+SaveRho # Write valence pseudocharge at the mesh
+SaveDeltaRho # Write RHOscf-RHOatm at the mesh
+SaveElectrostaticPotential .false. # Write the total elect. pot. at the mesh
+SaveTotalPotential .false. # Write the total pot. at the mesh
+WriteSiestaDim .false. # Write minimum dim to siesta.h and stop
+WriteDenchar # Write information for DENCHAR
+************************** End of input data file *****************************
+
+reinit: -----------------------------------------------------------------------
+reinit: System Name: Magnesium Oxide Crystal
+reinit: -----------------------------------------------------------------------
+reinit: System Label: MgO
+reinit: -----------------------------------------------------------------------
+
+initatom: Reading input for the pseudopotentials and atomic orbitals ----------
+ Species number: 1 Label: Mg Atomic number: 12
+ Species number: 2 Label: O Atomic number: 8
+Ground state valence configuration: 3s02
+Reading pseudopotential information in formatted form from Mg.psf
+
+Pseudopotential generated from a relativistic atomic calculation
+There are spin-orbit pseudopotentials available
+Spin-orbit interaction is not included in this calculation
+
+Valence configuration for pseudopotential generation:
+3s( 2.00) rc: 2.50
+3p( 0.00) rc: 2.50
+3d( 0.00) rc: 2.50
+4f( 0.00) rc: 2.50
+Ground state valence configuration: 2s02 2p04
+Reading pseudopotential information in formatted form from O.psf
+
+Valence configuration for pseudopotential generation:
+2s( 2.00) rc: 1.14
+2p( 4.00) rc: 1.14
+3d( 0.00) rc: 1.48
+4f( 0.00) rc: 1.48
+For Mg, standard SIESTA heuristics set lmxkb to 1
+ (one more than the basis l, including polarization orbitals).
+Use PS.lmax or PS.KBprojectors blocks to override.
+For O, standard SIESTA heuristics set lmxkb to 2
+ (one more than the basis l, including polarization orbitals).
+Use PS.lmax or PS.KBprojectors blocks to override.
+
+<basis_specs>
+===============================================================================
+Mg Z= 12 Mass= 24.310 Charge= 0.17977+309
+Lmxo=0 Lmxkb= 1 BasisType=split Semic=F
+L=0 Nsemic=0 Cnfigmx=3
+ n=1 nzeta=1 polorb=0
+ splnorm: 0.15000
+ vcte: 0.0000
+ rinn: 0.0000
+ qcoe: 0.0000
+ qyuk: 0.0000
+ qwid: 0.10000E-01
+ rcs: 0.0000
+ lambdas: 1.0000
+-------------------------------------------------------------------------------
+L=0 Nkbl=1 erefs: 0.17977+309
+L=1 Nkbl=1 erefs: 0.17977+309
+===============================================================================
+</basis_specs>
+
+atom: Called for Mg (Z = 12)
+
+read_vps: Pseudopotential generation method:
+read_vps: ATM3 Troullier-Martins
+Total valence charge: 2.00000
+
+read_vps: Pseudopotential includes a core correction:
+read_vps: Pseudo-core for xc-correction
+
+xc_check: Exchange-correlation functional:
+xc_check: Ceperley-Alder
+V l=0 = -2*Zval/r beyond r= 2.8293
+V l=1 = -2*Zval/r beyond r= 2.8293
+All V_l potentials equal beyond r= 2.4658
+This should be close to max(r_c) in ps generation
+All pots = -2*Zval/r beyond r= 2.8293
+
+VLOCAL1: 99.0% of the norm of Vloc inside 7.139 Ry
+VLOCAL1: 99.9% of the norm of Vloc inside 16.271 Ry
+atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 2.90090
+atom: Maximum radius for r*vlocal+2*Zval: 2.49680
+GHOST: No ghost state for L = 0
+GHOST: No ghost state for L = 1
+
+KBgen: Kleinman-Bylander projectors:
+ l= 0 rc= 3.088009 el= -0.351736 Ekb= 2.618645 kbcos= 0.270238
+ l= 1 rc= 3.206016 el= -0.101309 Ekb= 0.863554 kbcos= 0.257781
+
+KBgen: Total number of Kleinman-Bylander projectors: 4
+atom: -------------------------------------------------------------------------
+
+atom: SANKEY-TYPE ORBITALS:
+
+SPLIT: Orbitals with angular momentum L= 0
+
+SPLIT: Basis orbitals for state 3s
+
+SPLIT: PAO cut-off radius determined from an
+SPLIT: energy shift= 0.020000 Ry
+
+ izeta = 1
+ lambda = 1.000000
+ rc = 6.619780
+ energy = -0.332612
+ kinetic = 0.292766
+ potential(screened) = -0.625378
+ potential(ionic) = -1.349339
+atom: Total number of Sankey-type orbitals: 1
+
+atm_pop: Valence configuration (for local Pseudopot. screening):
+ 3s( 2.00)
+Vna: chval, zval: 2.00000 2.00000
+
+Vna: Cut-off radius for the neutral-atom potential: 6.619780
+comcore: Pseudo-core radius Rcore= 3.915882
+
+atom: _________________________________________________________________________
+
+<basis_specs>
+===============================================================================
+O Z= 8 Mass= 16.000 Charge= 0.17977+309
+Lmxo=1 Lmxkb= 2 BasisType=split Semic=F
+L=0 Nsemic=0 Cnfigmx=2
+ n=1 nzeta=1 polorb=0
+ splnorm: 0.15000
+ vcte: 0.0000
+ rinn: 0.0000
+ qcoe: 0.0000
+ qyuk: 0.0000
+ qwid: 0.10000E-01
+ rcs: 0.0000
+ lambdas: 1.0000
+L=1 Nsemic=0 Cnfigmx=2
+ n=1 nzeta=1 polorb=0
+ splnorm: 0.15000
+ vcte: 0.0000
+ rinn: 0.0000
+ qcoe: 0.0000
+ qyuk: 0.0000
+ qwid: 0.10000E-01
+ rcs: 0.0000
+ lambdas: 1.0000
+-------------------------------------------------------------------------------
+L=0 Nkbl=1 erefs: 0.17977+309
+L=1 Nkbl=1 erefs: 0.17977+309
+L=2 Nkbl=1 erefs: 0.17977+309
+===============================================================================
+</basis_specs>
+
+atom: Called for O (Z = 8)
+
+read_vps: Pseudopotential generation method:
+read_vps: ATM3 Troullier-Martins
+Total valence charge: 6.00000
+
+xc_check: Exchange-correlation functional:
+xc_check: Ceperley-Alder
+V l=0 = -2*Zval/r beyond r= 1.1278
+V l=1 = -2*Zval/r beyond r= 1.1278
+V l=2 = -2*Zval/r beyond r= 1.4665
+All V_l potentials equal beyond r= 1.4665
+This should be close to max(r_c) in ps generation
+All pots = -2*Zval/r beyond r= 1.4665
+
+VLOCAL1: 99.0% of the norm of Vloc inside 20.185 Ry
+VLOCAL1: 99.9% of the norm of Vloc inside 46.002 Ry
+atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.76894
+atom: Maximum radius for r*vlocal+2*Zval: 1.54166
+GHOST: No ghost state for L = 0
+GHOST: No ghost state for L = 1
+GHOST: No ghost state for L = 2
+
+KBgen: Kleinman-Bylander projectors:
+ l= 0 rc= 1.641105 el= -1.742414 Ekb= 13.781852 kbcos= 0.127702
+ l= 1 rc= 1.600578 el= -0.676589 Ekb=-10.434997 kbcos= -0.444652
+ l= 2 rc= 1.725262 el= 0.002386 Ekb= -1.605384 kbcos= -0.006935
+
+KBgen: Total number of Kleinman-Bylander projectors: 9
+atom: -------------------------------------------------------------------------
+
+atom: SANKEY-TYPE ORBITALS:
+
+SPLIT: Orbitals with angular momentum L= 0
+
+SPLIT: Basis orbitals for state 2s
+
+SPLIT: PAO cut-off radius determined from an
+SPLIT: energy shift= 0.020000 Ry
+
+ izeta = 1
+ lambda = 1.000000
+ rc = 3.305093
+ energy = -1.723766
+ kinetic = 1.614911
+ potential(screened) = -3.338677
+ potential(ionic) = -11.304675
+
+SPLIT: Orbitals with angular momentum L= 1
+
+SPLIT: Basis orbitals for state 2p
+
+SPLIT: PAO cut-off radius determined from an
+SPLIT: energy shift= 0.020000 Ry
+
+ izeta = 1
+ lambda = 1.000000
+ rc = 3.937239
+ energy = -0.658841
+ kinetic = 5.005986
+ potential(screened) = -5.664827
+ potential(ionic) = -13.452360
+atom: Total number of Sankey-type orbitals: 4
+
+atm_pop: Valence configuration (for local Pseudopot. screening):
+ 2s( 2.00)
+ 2p( 4.00)
+Vna: chval, zval: 6.00000 6.00000
+
+Vna: Cut-off radius for the neutral-atom potential: 3.937239
+
+atom: _________________________________________________________________________
+
+prinput: Basis input ----------------------------------------------------------
+
+PAO.BasisType split
+
+%block ChemicalSpeciesLabel
+ 1 12 Mg # Species index, atomic number, species label
+ 2 8 O # Species index, atomic number, species label
+%endblock ChemicalSpeciesLabel
+
+%block PAO.Basis # Define Basis set
+Mg 1 # Species label, number of l-shells
+ n=3 0 1 # n, l, Nzeta
+ 6.620
+ 1.000
+O 2 # Species label, number of l-shells
+ n=2 0 1 # n, l, Nzeta
+ 3.305
+ 1.000
+ n=2 1 1 # n, l, Nzeta
+ 3.937
+ 1.000
+%endblock PAO.Basis
+
+prinput: ----------------------------------------------------------------------
+
+coor: Atomic-coordinates input format = Cartesian coordinates
+coor: (in units of alat)
+
+siesta: Atomic coordinates (Bohr) and species
+siesta: 0.00000 0.00000 0.00000 1 1
+siesta: 3.87394 3.87394 3.87394 2 2
+
+siesta: System type = bulk
+
+initatomlists: Number of atoms, orbitals, and projectors: 2 5 13
+
+siesta: ******************** Simulation parameters ****************************
+siesta:
+siesta: The following are some of the parameters of the simulation.
+siesta: A complete list of the parameters used, including default values,
+siesta: can be found in file out.fdf
+siesta:
+redata: Non-Collinear-spin run = F
+redata: SpinPolarized (Up/Down) run = F
+redata: Number of spin components = 1
+redata: Long output = F
+redata: Number of Atomic Species = 2
+redata: Charge density info will appear in .RHO file
+redata: Write Mulliken Pop. = Atomic and Orbital charges
+redata: Mesh Cutoff = 200.0000 Ry
+redata: Net charge of the system = 0.0000 |e|
+redata: Min. number of SCF Iter = 0
+redata: Max. number of SCF Iter = 100
+redata: Mix DM or H after convergence = F
+redata: Recompute H after scf cycle = F
+redata: Performing Pulay mixing using = 3 iterations
+redata: Mix DM in first SCF step ? = F
+redata: Write Pulay info on disk? = F
+redata: Discard 1st Pulay DM after kick = F
+redata: New DM Mixing Weight = 0.3000
+redata: New DM Occupancy tolerance = 0.000000000001
+redata: No kicks to SCF
+redata: DM Mixing Weight for Kicks = 0.5000
+redata: DM Tolerance for SCF = 0.000100
+redata: Require (free) Energy convergence in SCF = F
+redata: DM (free)Energy tolerance for SCF = 0.000010 eV
+redata: Require Harris convergence for SCF = F
+redata: DM Harris energy tolerance for SCF = 0.000010 eV
+redata: Using Saved Data (generic) = F
+redata: Use continuation files for DM = T
+redata: Neglect nonoverlap interactions = F
+redata: Method of Calculation = Diagonalization
+redata: Divide and Conquer = T
+redata: Electronic Temperature = 0.0000 Ry
+redata: Fix the spin of the system = F
+redata: Dynamics option = Single-point calculation
+redata: ***********************************************************************
+Total number of electrons: 8.000000
+Total ionic charge: 8.000000
+
+* ProcessorY, Blocksize: 1 3
+
+
+* Orbital distribution balance (max,min): 3 2
+
+ Kpoints in: 75 . Kpoints trimmed: 63
+
+siesta: k-grid: Number of k-points = 63
+siesta: k-grid: Cutoff (effective) = 7.248 Ang
+siesta: k-grid: Supercell and displacements
+siesta: k-grid: 0 5 0 0.000
+siesta: k-grid: 0 0 5 0.000
+siesta: k-grid: 5 0 0 0.000
+Naive supercell factors: 8 8 8
+
+superc: Internal auxiliary supercell: 8 x 8 x 8 = 512
+superc: Number of atoms, orbitals, and projectors: 1024 2560 6656
+
+ ====================================
+ Single-point calculation
+ ====================================
+
+outcoor: Atomic coordinates (scaled):
+ 0.00000000 0.00000000 0.00000000 1 1 Mg
+ 0.50000000 0.50000000 0.50000000 2 2 O
+
+superc: Internal auxiliary supercell: 8 x 8 x 8 = 512
+superc: Number of atoms, orbitals, and projectors: 1024 2560 6656
+
+outcell: Unit cell vectors (Ang):
+ 0.000000 2.050000 2.050000
+ 2.050000 0.000000 2.050000
+ 2.050000 2.050000 0.000000
+
+outcell: Cell vector modules (Ang) : 2.899138 2.899138 2.899138
+outcell: Cell angles (23,13,12) (deg): 60.0000 60.0000 60.0000
+outcell: Cell volume (Ang**3) : 17.2303
+New_DM. Step: 1
+Initializing Density Matrix...
+New grid distribution: 1
+ 1 1: 12 1: 12 1: 6
+ 2 1: 12 1: 12 7: 12
+
+InitMesh: MESH = 24 x 24 x 24 = 13824
+InitMesh: (bp) = 12 x 12 x 12 = 1728
+InitMesh: Mesh cutoff (required, used) = 200.000 284.104 Ry
+ExtMesh (bp) on 0 = 84 x 84 x 78 = 550368
+New grid distribution: 2
+ 1 1: 12 1: 12 1: 6
+ 2 1: 12 1: 12 7: 12
+New grid distribution: 3
+ 1 1: 12 1: 12 1: 6
+ 2 1: 12 1: 12 7: 12
+Setting up quadratic distribution...
+ExtMesh (bp) on 0 = 84 x 84 x 78 = 550368
+PhiOnMesh: Number of (b)points on node 0 = 864
+PhiOnMesh: nlist on node 0 = 17661
+
+stepf: Fermi-Dirac step function
+
+siesta: Program's energy decomposition (eV):
+siesta: Ebs = -114.648140
+siesta: Eions = 636.601733
+siesta: Ena = 61.311791
+siesta: Ekin = 324.345020
+siesta: Enl = -103.446989
+siesta: DEna = -0.000002
+siesta: DUscf = 0.000000
+siesta: DUext = 0.000000
+siesta: Exc = -117.911370
+siesta: eta*DQ = 0.000000
+siesta: Emadel = 0.000000
+siesta: Emeta = 0.000000
+siesta: Emolmec = 0.000000
+siesta: Ekinion = 0.000000
+siesta: Eharris = -469.069575
+siesta: Etot = -472.303283
+siesta: FreeEng = -472.303283
+
+ scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
+ scf: 1 -469.0696 -472.3033 -472.3033 1.61892 -2.7459
+timer: Routine,Calls,Time,% = IterSCF 1 0.187 15.45
+ scf: 2 -466.6104 -463.7423 -463.7423 1.23455 1.3216
+ scf: 3 -465.6318 -467.4764 -467.4764 0.13755 -3.1602
+ scf: 4 -465.6416 -465.3615 -465.3615 0.14392 -2.7089
+ scf: 5 -465.6263 -465.6213 -465.6213 0.00174 -2.9856
+ scf: 6 -465.6263 -465.6361 -465.6361 0.00023 -2.9896
+ scf: 7 -465.6263 -465.6337 -465.6337 0.00018 -2.9892
+ scf: 8 -465.6263 -465.6263 -465.6263 0.00000 -2.9877
+
+SCF Convergence by dMax criterion
+max |DM_out - DM_in|: 0.00000217
+SCF cycle converged after 8 iterations
+
+Using DM_out to compute the final energy and forces
+
+siesta: E_KS(eV) = -465.6263
+
+siesta: E_KS - E_eggbox = -465.6263
+
+siesta: Atomic forces (eV/Ang):
+ 1 0.000000 0.000000 0.000000
+ 2 0.000000 0.000000 -0.000000
+----------------------------------------
+ Tot 0.000000 0.000000 0.000000
+----------------------------------------
+ Max 0.000000
+ Res 0.000000 sqrt( Sum f_i^2 / 3N )
+----------------------------------------
+ Max 0.000000 constrained
+
+Stress-tensor-Voigt (kbar): 86.97 86.97 86.97 -0.00 -0.00 -0.00
+(Free)E + p*V (eV/cell) -466.5617
+Target enthalpy (eV/cell) -465.6263
+
+mulliken: Atomic and Orbital Populations:
+
+Species: Mg
+Atom Qatom Qorb
+ 3s
+ 1 0.965 0.965
+
+Species: O
+Atom Qatom Qorb
+ 2s 2py 2pz 2px
+ 2 7.035 1.825 1.737 1.737 1.737
+
+mulliken: Qtot = 8.000
+
+siesta: Program's energy decomposition (eV):
+siesta: Ebs = -74.816635
+siesta: Eions = 636.601733
+siesta: Ena = 61.311791
+siesta: Ekin = 386.912312
+siesta: Enl = -137.632196
+siesta: DEna = -16.343857
+siesta: DUscf = 2.709083
+siesta: DUext = 0.000000
+siesta: Exc = -125.981721
+siesta: eta*DQ = 0.000000
+siesta: Emadel = 0.000000
+siesta: Emeta = 0.000000
+siesta: Emolmec = 0.000000
+siesta: Ekinion = 0.000000
+siesta: Eharris = -465.626322
+siesta: Etot = -465.626322
+siesta: FreeEng = -465.626322
+
+siesta: Final energy (eV):
+siesta: Band Struct. = -74.816635
+siesta: Kinetic = 386.912312
+siesta: Hartree = 164.088143
+siesta: Ext. field = 0.000000
+siesta: Exch.-corr. = -125.981721
+siesta: Ion-electron = -635.428563
+siesta: Ion-ion = -255.216493
+siesta: Ekinion = 0.000000
+siesta: Total = -465.626322
+
+siesta: Stress tensor (static) (eV/Ang**3):
+siesta: 0.054285 -0.000000 -0.000000
+siesta: -0.000000 0.054285 -0.000000
+siesta: -0.000000 -0.000000 0.054285
+
+siesta: Cell volume = 17.230250 Ang**3
+
+siesta: Pressure (static):
+siesta: Solid Molecule Units
+siesta: -0.00059123 -0.00059123 Ry/Bohr**3
+siesta: -0.05428484 -0.05428484 eV/Ang**3
+siesta: -86.97483972 -86.97483972 kBar
+(Free)E+ p_basis*V_orbitals = -465.326287
+(Free)Eharris+ p_basis*V_orbitals = -465.326287
+>> End of run: 7-JUL-2016 8:44:56
diff --git a/parser/parser-siesta/MgO/out.log b/parser/parser-siesta/MgO/out.log
new file mode 100644
index 0000000..e69de29
diff --git a/parser/parser-siesta/h2o_relax/0_NORMAL_EXIT b/parser/parser-siesta/h2o_relax/0_NORMAL_EXIT
new file mode 100644
index 0000000..e69de29
diff --git a/parser/parser-siesta/h2o_relax/BASIS_ENTHALPY b/parser/parser-siesta/h2o_relax/BASIS_ENTHALPY
new file mode 100644
index 0000000..88670f0
--- /dev/null
+++ b/parser/parser-siesta/h2o_relax/BASIS_ENTHALPY
@@ -0,0 +1,4 @@
+ -466.437901689861
+ The above number is the electronic (free)energy: -466.990979755999
+ Plus the pressure : 1.359545368028931E-005 ( 0.200000000000000 GPa)
+ times the orbital volume (in Bohr**3): 2989.98251309442
diff --git a/parser/parser-siesta/h2o_relax/BASIS_HARRIS_ENTHALPY b/parser/parser-siesta/h2o_relax/BASIS_HARRIS_ENTHALPY
new file mode 100644
index 0000000..ef7dda7
--- /dev/null
+++ b/parser/parser-siesta/h2o_relax/BASIS_HARRIS_ENTHALPY
@@ -0,0 +1,5 @@
+ -466.437901697052
+ The above number is the electronic (free) harris energy:
+ -466.990979763189
+ Plus the pressure : 1.359545368028931E-005 ( 0.200000000000000 GPa)
+ times the orbital volume (in Bohr**3): 2989.98251309442
diff --git a/parser/parser-siesta/h2o_relax/CLOCK b/parser/parser-siesta/h2o_relax/CLOCK
new file mode 100644
index 0000000..da57ede
--- /dev/null
+++ b/parser/parser-siesta/h2o_relax/CLOCK
@@ -0,0 +1,92 @@
+Start of run 0.000
+-------------- end of scf step 2.155
+-------------- end of scf step 2.218
+-------------- end of scf step 2.280
+-------------- end of scf step 2.341
+-------------- end of scf step 2.402
+-------------- end of scf step 2.463
+-------------- end of scf step 2.523
+-------------- end of scf step 2.584
+-------------- end of scf step 2.645
+-------------- end of scf step 2.706
+-------------- end of scf step 2.767
+-------------- end of scf step 2.829
+-------------- end of scf step 2.889
+-------------- end of scf step 2.950
+-------------- end of scf step 3.012
+-------------- end of scf step 3.073
+-------------- end of scf step 3.134
+-------------- end of scf step 3.195
+-------------- end of scf step 3.256
+-------------- end of scf step 3.318
+-------------- end of scf step 3.378
+--- end of geometry step 3.507
+-------------- end of scf step 3.646
+-------------- end of scf step 3.708
+-------------- end of scf step 3.770
+-------------- end of scf step 3.832
+-------------- end of scf step 3.895
+-------------- end of scf step 3.957
+-------------- end of scf step 4.019
+-------------- end of scf step 4.081
+-------------- end of scf step 4.144
+-------------- end of scf step 4.206
+-------------- end of scf step 4.268
+-------------- end of scf step 4.331
+-------------- end of scf step 4.393
+-------------- end of scf step 4.455
+-------------- end of scf step 4.518
+-------------- end of scf step 4.580
+-------------- end of scf step 4.642
+--- end of geometry step 4.748
+-------------- end of scf step 4.870
+-------------- end of scf step 4.931
+-------------- end of scf step 4.992
+-------------- end of scf step 5.054
+-------------- end of scf step 5.115
+-------------- end of scf step 5.176
+-------------- end of scf step 5.237
+-------------- end of scf step 5.298
+-------------- end of scf step 5.360
+-------------- end of scf step 5.421
+-------------- end of scf step 5.482
+-------------- end of scf step 5.543
+-------------- end of scf step 5.603
+-------------- end of scf step 5.664
+-------------- end of scf step 5.724
+-------------- end of scf step 5.785
+--- end of geometry step 5.889
+-------------- end of scf step 6.012
+-------------- end of scf step 6.072
+-------------- end of scf step 6.134
+-------------- end of scf step 6.195
+-------------- end of scf step 6.255
+-------------- end of scf step 6.316
+-------------- end of scf step 6.378
+-------------- end of scf step 6.438
+--- end of geometry step 6.542
+-------------- end of scf step 6.665
+-------------- end of scf step 6.726
+-------------- end of scf step 6.787
+--- end of geometry step 6.891
+-------------- end of scf step 7.015
+-------------- end of scf step 7.075
+-------------- end of scf step 7.136
+-------------- end of scf step 7.197
+-------------- end of scf step 7.258
+-------------- end of scf step 7.319
+-------------- end of scf step 7.379
+-------------- end of scf step 7.440
+-------------- end of scf step 7.502
+-------------- end of scf step 7.563
+--- end of geometry step 7.665
+-------------- end of scf step 7.789
+-------------- end of scf step 7.850
+-------------- end of scf step 7.911
+-------------- end of scf step 7.973
+-------------- end of scf step 8.034
+-------------- end of scf step 8.095
+-------------- end of scf step 8.156
+-------------- end of scf step 8.217
+--- end of geometry step 8.321
+End of run 8.357
diff --git a/parser/parser-siesta/h2o_relax/FORCE_STRESS b/parser/parser-siesta/h2o_relax/FORCE_STRESS
new file mode 100644
index 0000000..af23571
--- /dev/null
+++ b/parser/parser-siesta/h2o_relax/FORCE_STRESS
@@ -0,0 +1,8 @@
+ -34.3229343189
+ -0.000000201 -0.000000000 0.000000000
+ 0.000000000 -0.000000830 0.000000000
+ -0.000000000 0.000000000 -0.000003691
+ 3
+ 1 8 -0.000000000 0.000604312 -0.000000000 O
+ 2 1 0.000272084 0.000578344 0.000000000 H
+ 2 1 -0.000272084 0.000578344 0.000000000 H
diff --git a/parser/parser-siesta/h2o_relax/H.ion b/parser/parser-siesta/h2o_relax/H.ion
new file mode 100644
index 0000000..b6cd2b6
--- /dev/null
+++ b/parser/parser-siesta/h2o_relax/H.ion
@@ -0,0 +1,4055 @@
+<preamble>
+
+<basis_specs>
+===============================================================================
+H Z= 1 Mass= 1.0100 Charge= 0.17977+309
+Lmxo=0 Lmxkb= 2 BasisType=split Semic=F
+L=0 Nsemic=0 Cnfigmx=1
+ n=1 nzeta=2 polorb=1
+ splnorm: 0.15000
+ vcte: 0.0000
+ rinn: 0.0000
+ qcoe: 0.0000
+ qyuk: 0.0000
+ qwid: 0.10000E-01
+ rcs: 4.7090 3.7597
+ lambdas: 1.0000 1.0000
+-------------------------------------------------------------------------------
+L=0 Nkbl=1 erefs:-0.47718
+L=1 Nkbl=1 erefs: 0.10755E-02
+L=2 Nkbl=1 erefs: 0.20099E-02
+===============================================================================
+</basis_specs>
+
+<pseudopotential_header>
+ H pb rel nc
+ ATM3 25-JUL-06 Troullier-Martins
+ 1s 1.00r r= 1.09/2p 0.00r r= 1.09/3d 0.00r r= 1.09/4f 0.00r r= 1.09/
+</pseudopotential_header>
+</preamble>
+H # Symbol
+H # Label
+ 1 # Atomic number
+ 1.00000000000 # Valence charge
+ 1.01000000000 # Mass
+ 1.66244616085 # Self energy
+ 1 3 # Lmax for basis, no. of nl orbitals
+ 2 3 # Lmax for projectors, no. of nl KB projectors
+# PAOs:__________________________
+ 0 1 1 0 1.000000 #orbital l, n, z, is_polarized, population
+ 500 0.943685657399E-02 4.70899143042 # npts, delta, cutoff
+ 0.00000000000 1.57468771010
+ 0.943685657399E-02 1.57453645976
+ 0.188737131480E-01 1.57410690135
+ 0.283105697220E-01 1.57339114558
+ 0.377474262960E-01 1.57238942334
+ 0.471842828699E-01 1.57110206963
+ 0.566211394439E-01 1.56952952286
+ 0.660579960179E-01 1.56767232886
+ 0.754948525919E-01 1.56553114643
+ 0.849317091659E-01 1.56310675380
+ 0.943685657399E-01 1.56040005598
+ 0.103805422314 1.55741209286
+ 0.113242278888 1.55414404794
+ 0.122679135462 1.55059725770
+ 0.132115992036 1.54677322136
+ 0.141552848610 1.54267361101
+ 0.150989705184 1.53830028206
+ 0.160426561758 1.53365528367
+ 0.169863418332 1.52874086935
+ 0.179300274906 1.52355950735
+ 0.188737131480 1.51811389079
+ 0.198173988054 1.51240694748
+ 0.207610844628 1.50644184925
+ 0.217047701202 1.50022202058
+ 0.226484557776 1.49375114662
+ 0.235921414350 1.48703318023
+ 0.245358270924 1.48007234817
+ 0.254795127498 1.47287315615
+ 0.264231984072 1.46544039275
+ 0.273668840646 1.45777913208
+ 0.283105697220 1.44989473510
+ 0.292542553794 1.44179284956
+ 0.301979410368 1.43347940845
+ 0.311416266942 1.42496062695
+ 0.320853123516 1.41624299791
+ 0.330289980090 1.40733328564
+ 0.339726836664 1.39823851823
+ 0.349163693238 1.38896597826
+ 0.358600549812 1.37952319197
+ 0.368037406386 1.36991791692
+ 0.377474262960 1.36015812814
+ 0.386911119534 1.35025200291
+ 0.396347976108 1.34020790415
+ 0.405784832682 1.33003436254
+ 0.415221689256 1.31974005747
+ 0.424658545830 1.30933379693
+ 0.434095402404 1.29882449639
+ 0.443532258978 1.28822115680
+ 0.452969115552 1.27753284196
+ 0.462405972126 1.26676865520
+ 0.471842828699 1.25593771559
+ 0.481279685273 1.24504913389
+ 0.490716541847 1.23411198822
+ 0.500153398421 1.22313529977
+ 0.509590254995 1.21212800851
+ 0.519027111569 1.20109894919
+ 0.528463968143 1.19005682795
+ 0.537900824717 1.17901019993
+ 0.547337681291 1.16796744240
+ 0.556774537865 1.15693673826
+ 0.566211394439 1.14592605280
+ 0.575648251013 1.13494311391
+ 0.585085107587 1.12399539313
+ 0.594521964161 1.11309008784
+ 0.603958820735 1.10223410469
+ 0.613395677309 1.09143404435
+ 0.622832533883 1.08069618764
+ 0.632269390457 1.07002648305
+ 0.641706247031 1.05943053578
+ 0.651143103605 1.04891359828
+ 0.660579960179 1.03848056233
+ 0.670016816753 1.02813595271
+ 0.679453673327 1.01788392244
+ 0.688890529901 1.00772824963
+ 0.698327386475 0.997672335935
+ 0.707764243049 0.987719206550
+ 0.717201099623 0.977871511873
+ 0.726637956197 0.968131530668
+ 0.736074812771 0.958501174802
+ 0.745511669345 0.948981995498
+ 0.754948525919 0.939575191070
+ 0.764385382493 0.930281616121
+ 0.773822239067 0.921101792146
+ 0.783259095641 0.912035919514
+ 0.792695952215 0.903083890758
+ 0.802132808789 0.894245305143
+ 0.811569665363 0.885519484435
+ 0.821006521937 0.876905489815
+ 0.830443378511 0.868402139866
+ 0.839880235085 0.860008029552
+ 0.849317091659 0.851721550110
+ 0.858753948233 0.843540909757
+ 0.868190804807 0.835464155105
+ 0.877627661381 0.827489193190
+ 0.887064517955 0.819613813962
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diff --git a/parser/parser-siesta/h2o_relax/H.ion.xml b/parser/parser-siesta/h2o_relax/H.ion.xml
new file mode 100644
index 0000000..049a36f
--- /dev/null
+++ b/parser/parser-siesta/h2o_relax/H.ion.xml
@@ -0,0 +1,4656 @@
+<ion version="0.1">
+<symbol> H </symbol>
+<label> H </label>
+<z> 1 </z>
+<valence> 1.00000000000 </valence>
+<mass> 1.01000000000 </mass>
+<self_energy> 1.66244616085 </self_energy>
+<lmax_basis> 1 </lmax_basis>
+<norbs_nl> 3 </norbs_nl>
+<lmax_projs> 2 </lmax_projs>
+<nprojs_nl> 3 </nprojs_nl>
+<preamble>
+
+<basis_specs>
+===============================================================================
+H Z= 1 Mass= 1.0100 Charge= 0.17977+309
+Lmxo=0 Lmxkb= 2 BasisType=split Semic=F
+L=0 Nsemic=0 Cnfigmx=1
+ n=1 nzeta=2 polorb=1
+ splnorm: 0.15000
+ vcte: 0.0000
+ rinn: 0.0000
+ qcoe: 0.0000
+ qyuk: 0.0000
+ qwid: 0.10000E-01
+ rcs: 4.7090 3.7597
+ lambdas: 1.0000 1.0000
+-------------------------------------------------------------------------------
+L=0 Nkbl=1 erefs:-0.47718
+L=1 Nkbl=1 erefs: 0.10755E-02
+L=2 Nkbl=1 erefs: 0.20099E-02
+===============================================================================
+</basis_specs>
+
+<pseudopotential_header>
+ H pb rel nc
+ ATM3 25-JUL-06 Troullier-Martins
+ 1s 1.00r r= 1.09/2p 0.00r r= 1.09/3d 0.00r r= 1.09/4f 0.00r r= 1.09/
+</pseudopotential_header>
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+ n=" 1"
+ z=" 1"
+ ispol=" 0"
+ population=" 1.00000000000"
+ >
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