diff --git a/H2O/0_NORMAL_EXIT b/H2O/0_NORMAL_EXIT
new file mode 100644
index 0000000000000000000000000000000000000000..e69de29bb2d1d6434b8b29ae775ad8c2e48c5391
diff --git a/H2O/BASIS_ENTHALPY b/H2O/BASIS_ENTHALPY
new file mode 100644
index 0000000000000000000000000000000000000000..f5da5f3b2b3de69d725762c4e34a4ddde1ac2b22
--- /dev/null
+++ b/H2O/BASIS_ENTHALPY
@@ -0,0 +1,4 @@
+  -466.41494320905912     
+ The above number is the electronic (free)energy:  -466.96802127519641     
+ Plus the pressure :    1.3595453680289311E-005  (   0.20000000000000001       GPa)
+      times the orbital volume (in Bohr**3):    2989.9825130944155     
diff --git a/H2O/BASIS_HARRIS_ENTHALPY b/H2O/BASIS_HARRIS_ENTHALPY
new file mode 100644
index 0000000000000000000000000000000000000000..1a4c6464bc93b3f4e768adea96f3fc45de785e02
--- /dev/null
+++ b/H2O/BASIS_HARRIS_ENTHALPY
@@ -0,0 +1,4 @@
+  -466.41494320989051     
+ The above number is the electronic (free) harris energy:  -466.96802127602780     
+ Plus the pressure :    1.3595453680289311E-005  (   0.20000000000000001       GPa)
+      times the orbital volume (in Bohr**3):    2989.9825130944155     
diff --git a/H2O/CLOCK b/H2O/CLOCK
new file mode 100644
index 0000000000000000000000000000000000000000..a6715ba116d96d394887ff1dc78e06dd27ac53f0
--- /dev/null
+++ b/H2O/CLOCK
@@ -0,0 +1,24 @@
+Start of run             0.000
+-------------- end of scf step             1.974
+-------------- end of scf step             2.079
+-------------- end of scf step             2.184
+-------------- end of scf step             2.289
+-------------- end of scf step             2.394
+-------------- end of scf step             2.498
+-------------- end of scf step             2.603
+-------------- end of scf step             2.708
+-------------- end of scf step             2.813
+-------------- end of scf step             2.918
+-------------- end of scf step             3.025
+-------------- end of scf step             3.130
+-------------- end of scf step             3.235
+-------------- end of scf step             3.339
+-------------- end of scf step             3.443
+-------------- end of scf step             3.548
+-------------- end of scf step             3.653
+-------------- end of scf step             3.759
+-------------- end of scf step             3.864
+-------------- end of scf step             3.971
+-------------- end of scf step             4.076
+--- end of geometry step             4.250
+End of run             4.252
diff --git a/H2O/FORCE_STRESS b/H2O/FORCE_STRESS
new file mode 100644
index 0000000000000000000000000000000000000000..1bd59de37fd9c0a11c8674226d5cf3f1c27006d3
--- /dev/null
+++ b/H2O/FORCE_STRESS
@@ -0,0 +1,8 @@
+                -34.3212469149
+         -0.000047631       0.000000000       0.000000000
+          0.000000000      -0.000025120      -0.000000000
+         -0.000000000       0.000000000      -0.000003624
+           3
+  1     8       0.000000000      -0.031546532       0.000000000  O
+  2     1       0.025540252       0.016408570      -0.000000000  H
+  2     1      -0.025540252       0.016408570      -0.000000000  H
diff --git a/H2O/H.ion b/H2O/H.ion
new file mode 100644
index 0000000000000000000000000000000000000000..4ee0bb1d883a50702619afc0caeeb04529d60942
--- /dev/null
+++ b/H2O/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    
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+# KBs:__________________________
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+     1.88548074060       -0.273064960972E-06
+     1.88926684650         0.00000000000    
+# Vna:__________________________
+ 500    0.943685657399E-02     4.70899143042     # npts, delta, cutoff
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+# Chlocal:__________________________
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diff --git a/H2O/H.ion.xml b/H2O/H.ion.xml
new file mode 100644
index 0000000000000000000000000000000000000000..092127cad6afc59d522a09115383a845455e2b1e
--- /dev/null
+++ b/H2O/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>
+</preamble>
+<paos>
+<orbital 
+ l="                        0" 
+ n="                        1" 
+ z="                        1" 
+ ispol="                        0" 
+ population="     1.00000000000" 
+ >
+<radfunc>
+<npts>                       500 </npts> 
+<delta>     0.943685657399E-02 </delta> 
+<cutoff>      4.70899143042 </cutoff> 
+<data>
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diff --git a/H2O/H.psf b/H2O/H.psf
new file mode 100644
index 0000000000000000000000000000000000000000..be4a2785b9ec83e08e01fadfc74fde0a836ada74
--- /dev/null
+++ b/H2O/H.psf
@@ -0,0 +1,2181 @@
+ 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/  
+   4  3  863  0.247875217667E-02  0.125000000000E-01   1.00000000000    
+ Radial grid follows
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diff --git a/H2O/INPUT_TMP.95611 b/H2O/INPUT_TMP.95611
new file mode 100644
index 0000000000000000000000000000000000000000..4b8b8300590377c9d5c5d0bf855f6024656286fa
--- /dev/null
+++ b/H2O/INPUT_TMP.95611
@@ -0,0 +1,16 @@
+SystemName          Water molecule
+SystemLabel         h2o
+NumberOfAtoms       3
+NumberOfSpecies     2
+%block ChemicalSpeciesLabel
+ 1  8  O      # Species index, atomic number, species label
+ 2  1  H
+%endblock ChemicalSpeciesLabel
+AtomicCoordinatesFormat  Ang
+%block AtomicCoordinatesAndAtomicSpecies
+ 0.000  0.000  0.000  1
+ 0.757  0.586  0.000  2
+-0.757  0.586  0.000  2
+%endblock AtomicCoordinatesAndAtomicSpecies
+xc.functional                   GGA
+xc.authors                      PBE
diff --git a/H2O/NON_TRIMMED_KP_LIST b/H2O/NON_TRIMMED_KP_LIST
new file mode 100644
index 0000000000000000000000000000000000000000..6c6b4d807d19382e392c03d03dfa9c8bb882363f
--- /dev/null
+++ b/H2O/NON_TRIMMED_KP_LIST
@@ -0,0 +1,2 @@
+     1
+     1    0.000000    0.000000    0.000000       1.000000
diff --git a/H2O/O.ion b/H2O/O.ion
new file mode 100644
index 0000000000000000000000000000000000000000..b175b7fa57c82c77b5b6e6b8305133d112a1fb6f
--- /dev/null
+++ b/H2O/O.ion
@@ -0,0 +1,5572 @@
+<preamble>
+
+<basis_specs>
+===============================================================================
+O                    Z=   8    Mass=  16.000        Charge= 0.17977+309
+Lmxo=1 Lmxkb= 3    BasisType=split      Semic=F
+L=0  Nsemic=0  Cnfigmx=2
+          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:    3.3051      2.4792    
+            lambdas:    1.0000      1.0000    
+L=1  Nsemic=0  Cnfigmx=2
+          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:    3.9372      2.5420    
+            lambdas:    1.0000      1.0000    
+-------------------------------------------------------------------------------
+L=0  Nkbl=1  erefs: -1.7598    
+L=1  Nkbl=1  erefs:-0.66380    
+L=2  Nkbl=1  erefs: 0.20309E-02
+L=3  Nkbl=1  erefs: 0.31526E-02
+===============================================================================
+</basis_specs>
+
+<pseudopotential_header>
+ O  pb rel nc  
+ ATM3      28-MAY-09 Troullier-Martins                       
+ 2s 2.00r r= 1.14/2p 4.00r r= 1.14/3d 0.00r r= 1.14/4f 0.00r r= 1.14/  
+</pseudopotential_header>
+</preamble>
+O                             # Symbol
+O                             # Label
+    8                         # Atomic number
+     6.00000000000                             # Valence charge
+     16.0000000000        # Mass 
+     57.0668270359        # Self energy 
+   2   5                      # Lmax for basis, no. of nl orbitals 
+   3   4                      # Lmax for projectors, no. of nl KB projectors 
+# PAOs:__________________________
+  0  2  1  0  2.000000   #orbital l, n, z, is_polarized, population
+ 500    0.662343354919E-02     3.30509334105     # npts, delta, cutoff
+     0.00000000000         1.30200531404    
+    0.662343354919E-02     1.30201065041    
+    0.132468670984E-01     1.30204168356    
+    0.198703006476E-01     1.30209340853    
+    0.264937341968E-01     1.30216582571    
+    0.331171677459E-01     1.30225893593    
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+# KBs:__________________________
+  0  1    9.0841391690409665   #kb l, n (sequence number), Reference energy
+ 500    0.256117267876E-02     1.27802516670     # npts, delta, cutoff
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+     2.10308521656       -0.991283171370E-07
+     2.10730827924         0.00000000000    
+# Vna:__________________________
+ 500    0.789025890695E-02     3.93723919457     # npts, delta, cutoff
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+     3.92934893566        0.219657050938E-09
+     3.93723919457         0.00000000000    
+# Chlocal:__________________________
+ 500    0.276069579872E-02     1.37758720356     # npts, delta, cutoff
+     0.00000000000        -6.04402554972    
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diff --git a/H2O/O.ion.xml b/H2O/O.ion.xml
new file mode 100644
index 0000000000000000000000000000000000000000..cf9f479e674b012b6bf71f34ee85db11fa7b5e8c
--- /dev/null
+++ b/H2O/O.ion.xml
@@ -0,0 +1,6210 @@
+<ion version="0.1">
+<symbol> O </symbol> 
+<label> O </label> 
+<z>                         8 </z> 
+<valence>      6.00000000000 </valence> 
+<mass>      16.0000000000 </mass> 
+<self_energy>      57.0668270359 </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>
+===============================================================================
+O                    Z=   8    Mass=  16.000        Charge= 0.17977+309
+Lmxo=1 Lmxkb= 3    BasisType=split      Semic=F
+L=0  Nsemic=0  Cnfigmx=2
+          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:    3.3051      2.4792    
+            lambdas:    1.0000      1.0000    
+L=1  Nsemic=0  Cnfigmx=2
+          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:    3.9372      2.5420    
+            lambdas:    1.0000      1.0000    
+-------------------------------------------------------------------------------
+L=0  Nkbl=1  erefs: -1.7598    
+L=1  Nkbl=1  erefs:-0.66380    
+L=2  Nkbl=1  erefs: 0.20309E-02
+L=3  Nkbl=1  erefs: 0.31526E-02
+===============================================================================
+</basis_specs>
+
+<pseudopotential_header>
+ O  pb rel nc  
+ ATM3      28-MAY-09 Troullier-Martins                       
+ 2s 2.00r r= 1.14/2p 4.00r r= 1.14/3d 0.00r r= 1.14/4f 0.00r r= 1.14/  
+</pseudopotential_header>
+</preamble>
+<paos>
+<orbital 
+ l="                        0" 
+ n="                        2" 
+ z="                        1" 
+ ispol="                        0" 
+ population="     2.00000000000" 
+ >
+<radfunc>
+<npts>                       500 </npts> 
+<delta>     0.662343354919E-02 </delta> 
+<cutoff>      3.30509334105 </cutoff> 
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diff --git a/H2O/O.psf b/H2O/O.psf
new file mode 100644
index 0000000000000000000000000000000000000000..3c8834bfd3755ea84e2ebf9daac8662014cd59c2
--- /dev/null
+++ b/H2O/O.psf
@@ -0,0 +1,2601 @@
+ O  pb rel nc  
+ ATM3      28-MAY-09 Troullier-Martins                       
+ 2s 2.00r r= 1.14/2p 4.00r r= 1.14/3d 0.00r r= 1.14/4f 0.00r r= 1.14/  
+   4  3 1029  0.309844022083E-03  0.125000000000E-01   6.00000000000    
+ Radial grid follows
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+  0.222320719200E-36  0.739541433580E-37  0.242623863081E-37  0.784904797706E-38
+  0.250343311882E-38  0.787068688521E-39  0.243875409945E-39  0.744598614183E-40
+  0.223972322000E-40  0.663594005695E-41  0.193625941770E-41  0.556280170147E-42
+  0.157328519004E-42  0.437944405973E-43  0.119961223203E-43  0.323284419926E-44
+  0.856961176696E-45  0.223398043259E-45  0.572595123335E-46  0.144269008266E-46
+  0.357241131535E-47  0.869195715690E-48  0.207751856338E-48  0.487692142337E-49
+  0.112414202323E-49  0.254373005595E-50  0.564928986119E-51  0.123108210520E-51
+  0.263176163469E-52  0.551781610982E-53  0.113433804962E-53  0.228593850190E-54
+  0.451465106408E-55  0.873596629610E-56  0.165581949477E-56  0.307338616032E-57
+  0.558481544282E-58  0.993281078416E-59  0.172858145840E-59  0.294268118869E-60
+  0.489905349305E-61  0.797398266912E-62  0.126855603861E-62  0.197192778584E-63
+  0.299428847324E-64  0.444007633950E-65  0.642765959196E-66  0.908136173338E-67
+  0.125185314268E-67  0.168316731521E-68  0.220667561332E-69  0.282001442252E-70
+  0.351179250114E-71  0.426022361050E-72  0.503294970802E-73  0.578838219157E-74
+  0.647881778988E-75  0.705488918814E-76  0.747143871865E-77  0.769235759233E-78
+  0.770021436856E-79  0.750696038337E-80  0.710733930245E-81  0.653238377829E-82
+  0.582634425359E-83
diff --git a/H2O/fdf-95611.log b/H2O/fdf-95611.log
new file mode 100644
index 0000000000000000000000000000000000000000..8d6e33f2977a18880f439c0cef772430e1f30120
--- /dev/null
+++ b/H2O/fdf-95611.log
@@ -0,0 +1,292 @@
+SystemName     Water molecule                                                                  
+SystemLabel     h2o                                                                             
+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     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              2
+%block Chemical_species_label
+  1  8  O      # Species index, atomic number, species label
+  2  1  H
+%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.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
+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
+PAO.Filter              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          0.000000000     Bohr     # default value
+AtomicCoordinatesFormat     Ang                                                                             
+NumberOfAtoms              3
+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
+  0.000  0.000  0.000  1
+  0.757  0.586  0.000  2
+ -0.757  0.586  0.000  2
+UseSaveData              F     # default value
+MD.UseSaveXV              F     # default value
+MD.UseSaveZM              F     # default value
+WriteCoorInitial              T     # default value
+MD.TypeOfRun     none     # default value
+NetCharge          0.000000000         # 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          100.0000000     Ry     # default value
+NetCharge          0.000000000         # default value
+MinSCFIterations         0     # default value
+MaxSCFIterations        50     # default value
+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         0     # default value
+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         0.2500000000         # default value
+DM.OccupancyTolerance         0.1000000000E-11     # default value
+DM.NumberKick         0     # default value
+DM.KickMixingWeight         0.5000000000         # default value
+DM.Tolerance         0.1000000000E-03     # default value
+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              F     # default value
+NeglNonOverlapInt              F     # default value
+SolutionMethod     diagon     # default value
+Diag.DivideAndConquer              T     # default value
+Diag.Memory          1.000000000         # default value
+ElectronicTemperature         0.1900000000E-02 Ry     # default value
+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         3     # 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
+NumberOfEigenStates        23     # default value
+TimeReversalSymmetryForKpoints              T     # default value
+kgrid_cutoff          0.000000000     Bohr     # default value
+LongOutput              F     # default value
+WriteWaveFunctions              F     # default value
+ForceAuxCell              F     # default value
+AtomicCoordinatesFormat     Ang                                                                             
+AtomCoorFormatOut     Ang                        # default value
+LatticeConstant          0.000000000     Bohr     # 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          0.000000000     Bohr     # default value
+DirectPhi              F     # default value
+SimulateDoping              F     # default value
+LatticeConstant          0.000000000     Bohr     # default value
+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
+DM.FormattedFiles              F     # default value
+DM.FormattedInput              F     # default value
+DM.FormattedOutput              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
+BasisPressure         0.2000000000     GPa     # default value
+OpticalCalculation              F     # default value
diff --git a/H2O/h2o.BONDS b/H2O/h2o.BONDS
new file mode 100644
index 0000000000000000000000000000000000000000..7e6e85e974ddf733f75a28b522291d02c8329089
--- /dev/null
+++ b/H2O/h2o.BONDS
@@ -0,0 +1,9 @@
+Neighbors of:     1 O at:   0.0000  0.0000  0.0000
+    2 H                     0.9573  Ang. Really at:   1.4305  1.1074  0.0000
+    3 H                     0.9573  Ang. Really at:  -1.4305  1.1074  0.0000
+Neighbors of:     2 H at:   1.4305  1.1074  0.0000
+    1 O                     0.9573  Ang. Really at:   0.0000 -0.0000  0.0000
+    3 H                     1.5140  Ang. Really at:  -1.4305  1.1074  0.0000
+Neighbors of:     3 H at:  -1.4305  1.1074  0.0000
+    1 O                     0.9573  Ang. Really at:  -0.0000 -0.0000  0.0000
+    2 H                     1.5140  Ang. Really at:   1.4305  1.1074  0.0000
diff --git a/H2O/h2o.BONDS_FINAL b/H2O/h2o.BONDS_FINAL
new file mode 100644
index 0000000000000000000000000000000000000000..7e6e85e974ddf733f75a28b522291d02c8329089
--- /dev/null
+++ b/H2O/h2o.BONDS_FINAL
@@ -0,0 +1,9 @@
+Neighbors of:     1 O at:   0.0000  0.0000  0.0000
+    2 H                     0.9573  Ang. Really at:   1.4305  1.1074  0.0000
+    3 H                     0.9573  Ang. Really at:  -1.4305  1.1074  0.0000
+Neighbors of:     2 H at:   1.4305  1.1074  0.0000
+    1 O                     0.9573  Ang. Really at:   0.0000 -0.0000  0.0000
+    3 H                     1.5140  Ang. Really at:  -1.4305  1.1074  0.0000
+Neighbors of:     3 H at:  -1.4305  1.1074  0.0000
+    1 O                     0.9573  Ang. Really at:  -0.0000 -0.0000  0.0000
+    2 H                     1.5140  Ang. Really at:   1.4305  1.1074  0.0000
diff --git a/H2O/h2o.DM b/H2O/h2o.DM
new file mode 100644
index 0000000000000000000000000000000000000000..51a52e953090327608517306718611a46d49a849
Binary files /dev/null and b/H2O/h2o.DM differ
diff --git a/H2O/h2o.EIG b/H2O/h2o.EIG
new file mode 100644
index 0000000000000000000000000000000000000000..b1f93c011bd7fad105d82b42a016809006c19452
--- /dev/null
+++ b/H2O/h2o.EIG
@@ -0,0 +1,5 @@
+       -2.0182
+    23     1     1
+    1   -24.64690   -12.55426    -8.30268    -6.23845     2.03638     4.29524    10.61346    12.21265    13.04017    14.12931
+         15.66423    22.67140    25.54859    27.91666    28.52815    32.59313    44.50452    44.54666    46.99399    50.04076
+         51.70242    71.89650    96.49247
diff --git a/H2O/h2o.FA b/H2O/h2o.FA
new file mode 100644
index 0000000000000000000000000000000000000000..8304a4e74779db25b3451c25ff3b27cb42d941f5
--- /dev/null
+++ b/H2O/h2o.FA
@@ -0,0 +1,4 @@
+     3
+     1    0.000000   -0.811101    0.000000
+     2    0.656672    0.421885   -0.000000
+     3   -0.656672    0.421885   -0.000000
diff --git a/H2O/h2o.KP b/H2O/h2o.KP
new file mode 100644
index 0000000000000000000000000000000000000000..6c6b4d807d19382e392c03d03dfa9c8bb882363f
--- /dev/null
+++ b/H2O/h2o.KP
@@ -0,0 +1,2 @@
+     1
+     1    0.000000    0.000000    0.000000       1.000000
diff --git a/H2O/h2o.ORB_INDX b/H2O/h2o.ORB_INDX
new file mode 100644
index 0000000000000000000000000000000000000000..483e1d60a5f0d917af640d09d5be6207be5505bc
--- /dev/null
+++ b/H2O/h2o.ORB_INDX
@@ -0,0 +1,45 @@
+     23      23 = 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      O   1  2  0  0  1  F            s   3.305  0  0  0     1
+     2     1  1      O   2  2  0  0  2  F            s   2.479  0  0  0     2
+     3     1  1      O   3  2  1 -1  1  F           py   3.937  0  0  0     3
+     4     1  1      O   4  2  1  0  1  F           pz   3.937  0  0  0     4
+     5     1  1      O   5  2  1  1  1  F           px   3.937  0  0  0     5
+     6     1  1      O   6  2  1 -1  2  F           py   2.542  0  0  0     6
+     7     1  1      O   7  2  1  0  2  F           pz   2.542  0  0  0     7
+     8     1  1      O   8  2  1  1  2  F           px   2.542  0  0  0     8
+     9     1  1      O   9  2  2 -2  1  T         Pdxy   3.937  0  0  0     9
+    10     1  1      O  10  2  2 -1  1  T         Pdyz   3.937  0  0  0    10
+    11     1  1      O  11  2  2  0  1  T         Pdz2   3.937  0  0  0    11
+    12     1  1      O  12  2  2  1  1  T         Pdxz   3.937  0  0  0    12
+    13     1  1      O  13  2  2  2  1  T      Pdx2-y2   3.937  0  0  0    13
+    14     2  2      H   1  1  0  0  1  F            s   4.709  0  0  0    14
+    15     2  2      H   2  1  0  0  2  F            s   3.760  0  0  0    15
+    16     2  2      H   3  1  1 -1  1  T          Ppy   4.709  0  0  0    16
+    17     2  2      H   4  1  1  0  1  T          Ppz   4.709  0  0  0    17
+    18     2  2      H   5  1  1  1  1  T          Ppx   4.709  0  0  0    18
+    19     3  2      H   1  1  0  0  1  F            s   4.709  0  0  0    19
+    20     3  2      H   2  1  0  0  2  F            s   3.760  0  0  0    20
+    21     3  2      H   3  1  1 -1  1  T          Ppy   4.709  0  0  0    21
+    22     3  2      H   4  1  1  0  1  T          Ppz   4.709  0  0  0    22
+    23     3  2      H   5  1  1  1  1  T          Ppx   4.709  0  0  0    23
+
+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/H2O/h2o.STRUCT_OUT b/H2O/h2o.STRUCT_OUT
new file mode 100644
index 0000000000000000000000000000000000000000..e3be8eda6bb8fd8df0c93bb5800d101d6e338396
--- /dev/null
+++ b/H2O/h2o.STRUCT_OUT
@@ -0,0 +1,7 @@
+          7.147557908       0.000000000       0.000000000
+          0.000000000       5.677525022       0.000000000
+          0.000000000       0.000000000       5.482157908
+           3
+  1     8       0.000000000       0.000000000       0.000000000
+  2     1       0.105910300       0.103213988       0.000000000
+  2     1      -0.105910300       0.103213988       0.000000000
diff --git a/H2O/h2o.XV b/H2O/h2o.XV
new file mode 100644
index 0000000000000000000000000000000000000000..9dca6cbc93f617b939ba10de21bdb79212f780bc
--- /dev/null
+++ b/H2O/h2o.XV
@@ -0,0 +1,7 @@
+         13.506932289       0.000000000       0.000000000          0.000000000       0.000000000       0.000000000
+          0.000000000      10.728971633       0.000000000          0.000000000       0.000000000       0.000000000
+          0.000000000       0.000000000      10.359781147          0.000000000       0.000000000       0.000000000
+           3
+  1     8       0.000000000       0.000000000       0.000000000          0.000000000       0.000000000       0.000000000
+  2     1       1.430523246       1.107379950       0.000000000          0.000000000       0.000000000       0.000000000
+  2     1      -1.430523246       1.107379950       0.000000000          0.000000000       0.000000000       0.000000000
diff --git a/H2O/h2o.alloc b/H2O/h2o.alloc
new file mode 100644
index 0000000000000000000000000000000000000000..b11991120258696cc85298b9def0a16bb19b991f
--- /dev/null
+++ b/H2O/h2o.alloc
@@ -0,0 +1,8 @@
+  
+
+Allocation summary at 2016/07/04 19:42:24.680 +02:00
+
+Present memory allocation:           0.000000 MB
+Maximum memory allocation:           0.000000 MB
+Occurred after allocating: 
+In routine:                
diff --git a/H2O/h2o.fdf b/H2O/h2o.fdf
new file mode 100644
index 0000000000000000000000000000000000000000..1dcc64904efd41c8ccd14d136594b416c248cdde
--- /dev/null
+++ b/H2O/h2o.fdf
@@ -0,0 +1,19 @@
+SystemName          Water molecule
+SystemLabel         h2o
+NumberOfAtoms       3
+NumberOfSpecies     2
+
+%block ChemicalSpeciesLabel
+ 1  8  O      # Species index, atomic number, species label
+ 2  1  H
+%endblock ChemicalSpeciesLabel
+
+AtomicCoordinatesFormat  Ang
+%block AtomicCoordinatesAndAtomicSpecies
+ 0.000  0.000  0.000  1
+ 0.757  0.586  0.000  2
+-0.757  0.586  0.000  2
+%endblock AtomicCoordinatesAndAtomicSpecies
+
+xc.functional                   GGA           
+xc.authors                      PBE 
\ No newline at end of file
diff --git a/H2O/h2o.xml b/H2O/h2o.xml
new file mode 100644
index 0000000000000000000000000000000000000000..bcdf1dd6ab265aab70955bd4619da2766556d76a
--- /dev/null
+++ b/H2O/h2o.xml
@@ -0,0 +1,669 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<cml convention="CMLComp" fileId="h2o.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="3d3b51e0-4230-11e6-5d6a-aa3cbf751299"/>
+  <metadataList>
+    <metadata name="siesta:Program" content="Siesta"/>
+    <metadata name="siesta:Version" content="siesta-4.0--500"/>
+    <metadata name="siesta:Arch" content="i686-pc-linux-gnu--unknown"/>
+    <metadata name="siesta:Flags" content="f95 -g -O2"/>
+    <metadata name="siesta:StartTime" content="2016-07-04T19-42-20"/>
+    <metadata name="siesta:Mode" content="Serial"/>
+    <metadata name="siesta:Nodes" content="         1"/>
+    <metadata name="siesta:NetCDF" content="false"/>
+  </metadataList>
+  <module title="Initial System">
+    <molecule>
+      <atomArray>
+        <atom elementType="O" x3="0.000000000000e0" y3="0.000000000000e0" z3="0.000000000000e0" ref="siesta:e001"/>
+        <atom elementType="H" x3="7.570000000000e-1" y3="5.860000000000e-1" z3="0.000000000000e0" ref="siesta:e002"/>
+        <atom elementType="H" x3="-7.570000000000e-1" y3="5.860000000000e-1" z3="0.000000000000e0" ref="siesta:e002"/>
+      </atomArray>
+    </molecule>
+    <lattice dictRef="siesta:ucell">
+      <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">1.350693228917e1 0.000000000000e0 0.000000000000e0</latticeVector>
+      <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">0.000000000000e0 1.072897163290e1 0.000000000000e0</latticeVector>
+      <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">0.000000000000e0 0.000000000000e0 1.035978114693e1</latticeVector>
+    </lattice>
+    <property dictRef="siesta:shape">
+      <scalar dataType="xsd:string">molecule</scalar>
+    </property>
+  </module>
+  <parameterList title="Input Parameters">
+    <parameter dictRef="siesta:sname" name="SystemName">
+      <scalar dataType="xsd:string">Water molecule</scalar>
+    </parameter>
+    <parameter dictRef="siesta:slabel" name="SystemLabel">
+      <scalar dataType="xsd:string">h2o</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">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">1.000000000000e2</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">50</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">0</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">2.500000000000e-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">false</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">1.900000000000e-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">1</scalar>
+    </property>
+    <kpoint coords="0.000000000000e0 0.000000000000e0 0.000000000000e0" weight="1.000000000000e0"/>
+    <property dictRef="siesta:kcutof">
+      <scalar dataType="fpx:real" units="siestaUnits:angstrom">2.741078953993e0</scalar>
+    </property>
+  </propertyList>
+  <property dictRef="siesta:kscell">
+    <matrix rows="3" columns="3" dataType="xsd:integer" units="siestaUnits:Ang">1 0 0 0 1 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="O" x3="0.000000000000e0" y3="0.000000000000e0" z3="0.000000000000e0" ref="siesta:e001"/>
+        <atom elementType="H" x3="7.570000000000e-1" y3="5.860000000000e-1" z3="0.000000000000e0" ref="siesta:e002"/>
+        <atom elementType="H" x3="-7.570000000000e-1" y3="5.860000000000e-1" z3="0.000000000000e0" ref="siesta:e002"/>
+      </atomArray>
+    </molecule>
+    <lattice dictRef="siesta:ucell">
+      <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">7.147557907987e0 0.000000000000e0 0.000000000000e0</latticeVector>
+      <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">0.000000000000e0 5.677525021784e0 0.000000000000e0</latticeVector>
+      <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">0.000000000000e0 0.000000000000e0 5.482157907987e0</latticeVector>
+    </lattice>
+    <crystal title="Lattice Parameters">
+      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">7.147558 5.677525 5.482158</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">48 36 36</array>
+      </property>
+      <property dictRef="siesta:g2max" title="Requested Cut-Off">
+        <scalar dataType="fpx:real" units="siestaUnits:Ry">1.000000000000e2</scalar>
+      </property>
+      <property dictRef="siesta:g2mesh" title="Actual Cut-Off">
+        <scalar dataType="fpx:real" units="siestaUnits:Ry">1.111190584512e2</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">-121.959346</scalar>
+        </property>
+        <property dictRef="siesta:Eions">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">821.677655</scalar>
+        </property>
+        <property dictRef="siesta:Ena">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">178.018554</scalar>
+        </property>
+        <property dictRef="siesta:Ekin">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">342.888076</scalar>
+        </property>
+        <property dictRef="siesta:Enl">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-49.035369</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">-112.922910</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">-467.597485</scalar>
+        </property>
+        <property dictRef="siesta:EtotK">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-462.729306</scalar>
+        </property>
+        <property dictRef="siesta:FreeEK">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-462.729306</scalar>
+        </property>
+      </propertyList>
+      <propertyList title="SCF Cycle">
+        <property dictRef="siesta:Eharrs">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-467.5974851</scalar>
+        </property>
+        <property dictRef="siesta:FreeE">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-462.7293060</scalar>
+        </property>
+        <property dictRef="siesta:Ef">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1445368</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">-468.2009446</scalar>
+        </property>
+        <property dictRef="siesta:FreeE">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-466.2515910</scalar>
+        </property>
+        <property dictRef="siesta:Ef">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">0.1349658</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">-467.0759285</scalar>
+        </property>
+        <property dictRef="siesta:FreeE">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-466.5203294</scalar>
+        </property>
+        <property dictRef="siesta:Ef">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-1.4115788</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">-466.9788798</scalar>
+        </property>
+        <property dictRef="siesta:FreeE">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-466.6406958</scalar>
+        </property>
+        <property dictRef="siesta:Ef">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-1.8521114</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">-466.9693132</scalar>
+        </property>
+        <property dictRef="siesta:FreeE">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-466.7234367</scalar>
+        </property>
+        <property dictRef="siesta:Ef">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-1.9798859</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">-466.9682385</scalar>
+        </property>
+        <property dictRef="siesta:FreeE">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-466.7847080</scalar>
+        </property>
+        <property dictRef="siesta:Ef">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.0148852</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">-466.9680786</scalar>
+        </property>
+        <property dictRef="siesta:FreeE">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-466.8305629</scalar>
+        </property>
+        <property dictRef="siesta:Ef">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.0227379</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">-466.9680415</scalar>
+        </property>
+        <property dictRef="siesta:FreeE">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-466.8649358</scalar>
+        </property>
+        <property dictRef="siesta:Ef">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.0232105</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">-466.9680293</scalar>
+        </property>
+        <property dictRef="siesta:FreeE">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-466.8907103</scalar>
+        </property>
+        <property dictRef="siesta:Ef">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.0220861</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">-466.9680246</scalar>
+        </property>
+        <property dictRef="siesta:FreeE">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9100394</scalar>
+        </property>
+        <property dictRef="siesta:Ef">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.0209180</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">-466.9680227</scalar>
+        </property>
+        <property dictRef="siesta:FreeE">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9245354</scalar>
+        </property>
+        <property dictRef="siesta:Ef">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.0200271</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">-466.9680219</scalar>
+        </property>
+        <property dictRef="siesta:FreeE">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9354071</scalar>
+        </property>
+        <property dictRef="siesta:Ef">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.0194083</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">-466.9680215</scalar>
+        </property>
+        <property dictRef="siesta:FreeE">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9435607</scalar>
+        </property>
+        <property dictRef="siesta:Ef">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.0189934</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">-466.9680214</scalar>
+        </property>
+        <property dictRef="siesta:FreeE">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9496759</scalar>
+        </property>
+        <property dictRef="siesta:Ef">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.0187184</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">-466.9680213</scalar>
+        </property>
+        <property dictRef="siesta:FreeE">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9542623</scalar>
+        </property>
+        <property dictRef="siesta:Ef">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.0185364</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">-466.9680213</scalar>
+        </property>
+        <property dictRef="siesta:FreeE">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9577020</scalar>
+        </property>
+        <property dictRef="siesta:Ef">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.0184155</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">-466.9680213</scalar>
+        </property>
+        <property dictRef="siesta:FreeE">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9602818</scalar>
+        </property>
+        <property dictRef="siesta:Ef">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.0183347</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">-466.9680213</scalar>
+        </property>
+        <property dictRef="siesta:FreeE">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9622167</scalar>
+        </property>
+        <property dictRef="siesta:Ef">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.0182803</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">-466.9680213</scalar>
+        </property>
+        <property dictRef="siesta:FreeE">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9636679</scalar>
+        </property>
+        <property dictRef="siesta:Ef">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.0182433</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">-466.9680213</scalar>
+        </property>
+        <property dictRef="siesta:FreeE">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9647562</scalar>
+        </property>
+        <property dictRef="siesta:Ef">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.0182179</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">-466.9680213</scalar>
+        </property>
+        <property dictRef="siesta:FreeE">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9655725</scalar>
+        </property>
+        <property dictRef="siesta:Ef">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.0182004</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">-466.968021</scalar>
+        </property>
+        <property dictRef="siesta:E_KS_egg">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-466.968021</scalar>
+        </property>
+      </propertyList>
+      <propertyList title="Forces">
+        <property dictRef="siesta:forces">
+          <matrix rows="3" columns="3" dataType="fpx:real" units="siestaUnits:evpa">3.274829452149e-14 -8.111006441392e-1 4.873471641664e-11 6.566716897811e-1 4.218847762304e-1 -2.563415113242e-11 -6.566716897812e-1 4.218847762304e-1 -2.563218161454e-11</matrix>
+        </property>
+        <property dictRef="siesta:ftot">
+          <array size="3" dataType="fpx:real" units="siestaUnits:evpa">-2.416373373087e-14 3.266890832160e-2 -2.531616330319e-12</array>
+        </property>
+        <property dictRef="siesta:fmax">
+          <scalar dataType="fpx:real" units="siestaUnits:evpa">8.111006441392e-1</scalar>
+        </property>
+        <property dictRef="siesta:fres">
+          <scalar dataType="fpx:real" units="siestaUnits:evpa">4.565928407568e-1</scalar>
+        </property>
+        <property dictRef="siesta:cfmax">
+          <scalar dataType="fpx:real" units="siestaUnits:evpa">8.111006441392e-1</scalar>
+        </property>
+      </propertyList>
+    </module>
+  </module>
+  <module title="Finalization">
+    <molecule>
+      <atomArray>
+        <atom elementType="O" x3="0.000000000000e0" y3="0.000000000000e0" z3="0.000000000000e0" ref="siesta:e001"/>
+        <atom elementType="H" x3="7.570000000000e-1" y3="5.860000000000e-1" z3="0.000000000000e0" ref="siesta:e002"/>
+        <atom elementType="H" x3="-7.570000000000e-1" y3="5.860000000000e-1" z3="0.000000000000e0" ref="siesta:e002"/>
+      </atomArray>
+    </molecule>
+    <lattice dictRef="siesta:ucell">
+      <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">7.147557907987e0 0.000000000000e0 0.000000000000e0</latticeVector>
+      <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">0.000000000000e0 5.677525021784e0 0.000000000000e0</latticeVector>
+      <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">0.000000000000e0 0.000000000000e0 5.482157907987e0</latticeVector>
+    </lattice>
+    <propertyList title="Eigenvalues">
+      <property dictRef="siesta:E_Fermi" title="Fermi Energy">
+        <scalar dataType="fpx:real" units="siestaUnits:ev">-2.01820</scalar>
+      </property>
+      <property dictRef="siesta:nkpoints" title="Number of k-points">
+        <scalar dataType="xsd:integer" units="cmlUnits:countable">1</scalar>
+      </property>
+      <propertyList dictRef="siesta:kpt_band">
+        <kpoint coords="0.000000000000e0 0.000000000000e0 0.000000000000e0" weight="1.000000000000e0"/>
+        <property dictRef="siesta:eigenenergies">
+          <array size="23" dataType="fpx:real" units="siestaUnits:ev">-2.464690404643e1 -1.255425806414e1 -8.302681398022e0 -6.238449734362e0 2.036383399541e0 4.295235799946e0 1.061346247511e1 1.221265137444e1 1.304016540565e1 1.412931413750e1 1.566422584723e1 2.267140191520e1 2.554858606000e1 2.791666242970e1 2.852815148614e1 3.259313246676e1 4.450451657440e1 4.454666327181e1 4.699399087227e1 5.004076208245e1 5.170242291981e1 7.189650212657e1 9.649247008888e1</array>
+        </property>
+      </propertyList>
+    </propertyList>
+    <propertyList title="Energy Decomposition">
+      <property dictRef="siesta:Ebs">
+        <scalar dataType="fpx:real" units="siestaUnits:eV">-103.484586</scalar>
+      </property>
+      <property dictRef="siesta:Eions">
+        <scalar dataType="fpx:real" units="siestaUnits:eV">821.677655</scalar>
+      </property>
+      <property dictRef="siesta:Ena">
+        <scalar dataType="fpx:real" units="siestaUnits:eV">178.018554</scalar>
+      </property>
+      <property dictRef="siesta:Ekin">
+        <scalar dataType="fpx:real" units="siestaUnits:eV">353.326815</scalar>
+      </property>
+      <property dictRef="siesta:Enl">
+        <scalar dataType="fpx:real" units="siestaUnits:eV">-58.450283</scalar>
+      </property>
+      <property dictRef="siesta:DEna">
+        <scalar dataType="fpx:real" units="siestaUnits:eV">-2.825552</scalar>
+      </property>
+      <property dictRef="siesta:DUscf">
+        <scalar dataType="fpx:real" units="siestaUnits:eV">0.746459</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">-116.106360</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">-466.968021</scalar>
+      </property>
+      <property dictRef="siesta:EtotK">
+        <scalar dataType="fpx:real" units="siestaUnits:eV">-466.968021</scalar>
+      </property>
+      <property dictRef="siesta:FreeEK">
+        <scalar dataType="fpx:real" units="siestaUnits:eV">-466.968021</scalar>
+      </property>
+    </propertyList>
+    <propertyList title="Final Energy">
+      <property dictRef="siesta:Ebs">
+        <scalar dataType="fpx:real" units="siestaUnits:eV">-103.4845865</scalar>
+      </property>
+      <property dictRef="siesta:Ekin">
+        <scalar dataType="fpx:real" units="siestaUnits:eV">353.3268148</scalar>
+      </property>
+      <property dictRef="siesta:Uscf">
+        <scalar dataType="fpx:real" units="siestaUnits:eV">382.8176771</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">-116.1063599</scalar>
+      </property>
+      <property dictRef="siesta:I-e">
+        <scalar dataType="fpx:real" units="siestaUnits:eV">-1071.7951862</scalar>
+      </property>
+      <property dictRef="siesta:I-I">
+        <scalar dataType="fpx:real" units="siestaUnits:eV">-15.2109671</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">-466.9680213</scalar>
+      </property>
+    </propertyList>
+    <propertyList title="Force Summary">
+      <property dictRef="siesta:forces">
+        <matrix rows="3" columns="3" dataType="fpx:real" units="siestaUnits:evpa">3.274829452149e-14 -8.111006441392e-1 4.873471641664e-11 6.566716897811e-1 4.218847762304e-1 -2.563415113242e-11 -6.566716897812e-1 4.218847762304e-1 -2.563218161454e-11</matrix>
+      </property>
+      <property dictRef="siesta:ftot">
+        <array size="3" dataType="fpx:real" units="siestaUnits:evpa">-2.416373373087e-14 3.266890832160e-2 -2.531616330319e-12</array>
+      </property>
+    </propertyList>
+    <property dictRef="siesta:stress">
+      <matrix rows="3" columns="3" dataType="fpx:real" units="siestaUnits:eV_Ang__3">-4.373347776727e-3 6.745802741138e-17 1.218734754844e-17 3.009995906217e-17 -2.306388343096e-3 -8.465961651735e-16 -4.874450948573e-17 1.335426843588e-13 -3.327886054145e-4</matrix>
+    </property>
+    <propertyList title="Final Pressure">
+      <property dictRef="siesta:cellvol" title="cell volume">
+        <scalar dataType="fpx:real" units="siestaUnits:Ang__3">2.224683738456e2</scalar>
+      </property>
+      <property dictRef="siesta:pressSol" title="Pressure of Solid">
+        <scalar dataType="fpx:real" units="siestaUnits:kbar">3.745141567511e0</scalar>
+      </property>
+      <property dictRef="siesta:pressMol" title="Pressure of Molecule">
+        <scalar dataType="fpx:real" units="siestaUnits:kbar">2.020797337876e-1</scalar>
+      </property>
+    </propertyList>
+    <property dictRef="siesta:dipol" title="Electric dipole">
+      <array size="3" dataType="fpx:real" units="siestaUnits:Debye">9.592666158565e-16 1.359016909961e0 3.498762191815e-11</array>
+    </property>
+  </module>
+  <metadata name="siesta:EndTime" content="2016-07-04T19-42-24"/>
+  <metadata name="dc:contributor" content="FoX-4.1.0 (http://www.uszla.me.uk/FoX)"/>
+</cml>
diff --git a/H2O/out b/H2O/out
new file mode 100644
index 0000000000000000000000000000000000000000..7ebc141ea0c3342ce19851ef566d0ef7fb912079
--- /dev/null
+++ b/H2O/out
@@ -0,0 +1,603 @@
+Siesta Version: siesta-4.0--500
+Architecture  : i686-pc-linux-gnu--unknown
+Compiler flags: f95 -g -O2
+PP flags      : -DFC_HAVE_FLUSH -DFC_HAVE_ABORT 
+SERIAL version
+
+* Running in serial mode
+>> Start of run:   4-JUL-2016  19:42:20
+
+                           ***********************       
+                           *  WELCOME TO SIESTA  *       
+                           ***********************       
+
+reinit: Reading from standard input
+************************** Dump of input data file ****************************
+SystemName          Water molecule
+SystemLabel         h2o
+NumberOfAtoms       3
+NumberOfSpecies     2
+%block ChemicalSpeciesLabel
+ 1  8  O      # Species index, atomic number, species label
+ 2  1  H
+%endblock ChemicalSpeciesLabel
+AtomicCoordinatesFormat  Ang
+%block AtomicCoordinatesAndAtomicSpecies
+ 0.000  0.000  0.000  1
+ 0.757  0.586  0.000  2
+-0.757  0.586  0.000  2
+%endblock AtomicCoordinatesAndAtomicSpecies
+xc.functional                   GGA
+xc.authors                      PBE
+************************** End of input data file *****************************
+
+reinit: -----------------------------------------------------------------------
+reinit: System Name: Water molecule
+reinit: -----------------------------------------------------------------------
+reinit: System Label: h2o                                                         
+reinit: -----------------------------------------------------------------------
+
+initatom: Reading input for the pseudopotentials and atomic orbitals ----------
+ Species number:            1  Label: O Atomic number:           8
+ Species number:            2  Label: H Atomic number:           1
+Ground state valence configuration:   2s02  2p04
+Reading pseudopotential information in formatted form from O.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:
+2s( 2.00) rc: 1.14
+2p( 4.00) rc: 1.14
+3d( 0.00) rc: 1.14
+4f( 0.00) rc: 1.14
+Ground state valence configuration:   1s01
+Reading pseudopotential information in formatted form from H.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:
+1s( 1.00) rc: 1.09
+2p( 0.00) rc: 1.09
+3d( 0.00) rc: 1.09
+4f( 0.00) rc: 1.09
+For O, 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.
+For H, 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>
+===============================================================================
+O                    Z=   8    Mass=  16.000        Charge= 0.17977+309
+Lmxo=1 Lmxkb= 3    BasisType=split      Semic=F
+L=0  Nsemic=0  Cnfigmx=2
+          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=1  Nsemic=0  Cnfigmx=2
+          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:    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 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: GGA Perdew, Burke & Ernzerhof 1996
+V l=0 = -2*Zval/r beyond r=  1.1420
+V l=1 = -2*Zval/r beyond r=  1.1420
+V l=2 = -2*Zval/r beyond r=  1.1420
+V l=3 = -2*Zval/r beyond r=  1.1420
+All V_l potentials equal beyond r=  1.1278
+This should be close to max(r_c) in ps generation
+All pots = -2*Zval/r beyond r=  1.1420
+
+VLOCAL1: 99.0% of the norm of Vloc inside     34.126 Ry
+VLOCAL1: 99.9% of the norm of Vloc inside     77.774 Ry
+atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge    1.37759
+atom: Maximum radius for r*vlocal+2*Zval:    1.18566
+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=  1.278025   el= -1.759792   Ekb=  9.084139   kbcos=  0.329569
+   l= 1   rc=  1.262145   el= -0.663799   Ekb= -7.981946   kbcos= -0.392569
+   l= 2   rc=  1.791199   el=  0.002031   Ekb= -1.973642   kbcos= -0.003480
+   l= 3   rc=  2.107308   el=  0.003153   Ekb= -0.869991   kbcos= -0.000331
+
+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 2s
+
+SPLIT: PAO cut-off radius determined from an
+SPLIT: energy shift=  0.020000 Ry
+
+   izeta = 1
+                 lambda =    1.000000
+                     rc =    3.305093
+                 energy =   -1.742190
+                kinetic =    1.636125
+    potential(screened) =   -3.378315
+       potential(ionic) =  -11.352901
+
+   izeta = 2
+                 rmatch =    2.479194
+              splitnorm =    0.150000
+                 energy =   -1.461984
+                kinetic =    2.528197
+    potential(screened) =   -3.990181
+       potential(ionic) =  -12.565919
+
+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 =   -0.645821
+                kinetic =    4.987367
+    potential(screened) =   -5.633188
+       potential(ionic) =  -13.409643
+
+   izeta = 2
+                 rmatch =    2.541963
+              splitnorm =    0.150000
+                 energy =   -0.356533
+                kinetic =    7.472349
+    potential(screened) =   -7.828882
+       potential(ionic) =  -16.506091
+
+POLgen: Perturbative polarization orbital with L=  2
+
+POLgen: Polarization orbital for state 2p
+
+   izeta = 1
+                     rc =    3.937239
+                 energy =    2.424640
+                kinetic =    4.743467
+    potential(screened) =   -2.318828
+       potential(ionic) =   -8.626408
+atom: Total number of Sankey-type orbitals: 13
+
+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: _________________________________________________________________________
+
+<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:    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
+===============================================================================
+</basis_specs>
+
+atom: Called for H                     (Z =   1)
+
+read_vps: Pseudopotential generation method:
+read_vps: ATM3      Troullier-Martins                       
+Total valence charge:    1.00000
+
+xc_check: Exchange-correlation functional:
+xc_check: GGA Perdew, Burke & Ernzerhof 1996
+V l=0 = -2*Zval/r beyond r=  1.0754
+V l=1 = -2*Zval/r beyond r=  1.0620
+V l=2 = -2*Zval/r beyond r=  1.0620
+All V_l potentials equal beyond r=  1.0754
+This should be close to max(r_c) in ps generation
+All pots = -2*Zval/r beyond r=  1.0754
+
+VLOCAL1: 99.0% of the norm of Vloc inside     37.534 Ry
+VLOCAL1: 99.9% of the norm of Vloc inside     85.540 Ry
+atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge    1.26560
+atom: Maximum radius for r*vlocal+2*Zval:    1.06202
+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=  1.234287   el= -0.477184   Ekb= -2.219172   kbcos= -0.300759
+   l= 1   rc=  1.585560   el=  0.001076   Ekb= -0.508658   kbcos= -0.016807
+   l= 2   rc=  1.889267   el=  0.002010   Ekb= -0.204834   kbcos= -0.001615
+
+KBgen: Total number of  Kleinman-Bylander projectors:    9
+atom: -------------------------------------------------------------------------
+
+atom: SANKEY-TYPE ORBITALS:
+atom: Selected multiple-zeta basis: split     
+
+SPLIT: Orbitals with angular momentum L= 0
+
+SPLIT: Basis orbitals for state 1s
+
+SPLIT: PAO cut-off radius determined from an
+SPLIT: energy shift=  0.020000 Ry
+
+   izeta = 1
+                 lambda =    1.000000
+                     rc =    4.708991
+                 energy =   -0.457736
+                kinetic =    0.990127
+    potential(screened) =   -1.447864
+       potential(ionic) =   -1.976652
+
+   izeta = 2
+                 rmatch =    3.759707
+              splitnorm =    0.150000
+                 energy =   -0.338970
+                kinetic =    1.603674
+    potential(screened) =   -1.942644
+       potential(ionic) =   -2.493467
+
+POLgen: Perturbative polarization orbital with L=  1
+
+POLgen: Polarization orbital for state 1s
+
+   izeta = 1
+                     rc =    4.708991
+                 energy =    0.764558
+                kinetic =    1.470191
+    potential(screened) =   -0.705634
+       potential(ionic) =   -1.198294
+atom: Total number of Sankey-type orbitals:  5
+
+atm_pop: Valence configuration (for local Pseudopot. screening):
+ 1s( 1.00)                                                            
+Vna: chval, zval:    1.00000   1.00000
+
+Vna:  Cut-off radius for the neutral-atom potential:   4.708991
+
+atom: _________________________________________________________________________
+
+prinput: Basis input ----------------------------------------------------------
+
+PAO.BasisType split     
+
+%block ChemicalSpeciesLabel
+    1    8 O                       # Species index, atomic number, species label
+    2    1 H                       # Species index, atomic number, species label
+%endblock ChemicalSpeciesLabel
+
+%block PAO.Basis                 # Define Basis set
+O                     2                    # Species label, number of l-shells
+ n=2   0   2                         # n, l, Nzeta 
+   3.305      2.479   
+   1.000      1.000   
+ n=2   1   2 P   1                   # n, l, Nzeta, Polarization, NzetaPol
+   3.937      2.542   
+   1.000      1.000   
+H                     1                    # Species label, number of l-shells
+ n=1   0   2 P   1                   # n, l, Nzeta, Polarization, NzetaPol
+   4.709      3.760   
+   1.000      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:      1.43052   1.10738   0.00000  2        2
+siesta:     -1.43052   1.10738   0.00000  2        3
+
+siesta: Automatic unit cell vectors (Ang):
+siesta:    7.147558    0.000000    0.000000
+siesta:    0.000000    5.677525    0.000000
+siesta:    0.000000    0.000000    5.482158
+
+siesta: System type = molecule  
+
+initatomlists: Number of atoms, orbitals, and projectors:      3    23    34
+
+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.              =     NO
+redata: Mesh Cutoff                      =   100.0000  Ry
+redata: Net charge of the system         =     0.0000 |e|
+redata: Min. number of SCF Iter          =        0
+redata: Max. number of SCF Iter          =       50
+redata: Mix DM or H after convergence    =     F
+redata: Recompute H after scf cycle      =     F
+redata: Mixing is linear
+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             =     0.2500
+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    =     F
+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:     8.000000
+Total ionic charge:     8.000000
+ Kpoints in:            1 . Kpoints trimmed:            1
+
+siesta: k-grid: Number of k-points =     1
+siesta: k-grid: Cutoff (effective) =     2.741 Ang
+siesta: k-grid: Supercell and displacements
+siesta: k-grid:    1   0   0      0.000
+siesta: k-grid:    0   1   0      0.000
+siesta: k-grid:    0   0   1      0.000
+
+                     ====================================
+                        Single-point calculation
+                     ====================================
+
+outcell: Unit cell vectors (Ang):
+        7.147558    0.000000    0.000000
+        0.000000    5.677525    0.000000
+        0.000000    0.000000    5.482158
+
+outcell: Cell vector modules (Ang)   :    7.147558    5.677525    5.482158
+outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
+outcell: Cell volume (Ang**3)        :    222.4684
+New_DM. Step:     1
+Initializing Density Matrix...
+New grid distribution:   1
+           1       1:   24    1:   18    1:   18
+
+InitMesh: MESH =    48 x    36 x    36 =       62208
+InitMesh: (bp) =    24 x    18 x    18 =        7776
+InitMesh: Mesh cutoff (required, used) =   100.000   111.119 Ry
+ExtMesh (bp) on 0 =    60 x    50 x    54 =      162000
+PhiOnMesh: Number of (b)points on node 0 =                 7776
+PhiOnMesh: nlist on node 0 =                38628
+
+stepf: Fermi-Dirac step function
+
+siesta: Program's energy decomposition (eV):
+siesta: Ebs     =      -121.959346
+siesta: Eions   =       821.677655
+siesta: Ena     =       178.018554
+siesta: Ekin    =       342.888076
+siesta: Enl     =       -49.035369
+siesta: DEna    =        -0.000002
+siesta: DUscf   =         0.000000
+siesta: DUext   =         0.000000
+siesta: Exc     =      -112.922910
+siesta: eta*DQ  =         0.000000
+siesta: Emadel  =         0.000000
+siesta: Emeta   =         0.000000
+siesta: Emolmec =         0.000000
+siesta: Ekinion =         0.000000
+siesta: Eharris =      -467.597485
+siesta: Etot    =      -462.729306
+siesta: FreeEng =      -462.729306
+
+   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
+   scf:    1     -467.5975     -462.7293     -462.7293  1.37586 -4.1445
+timer: Routine,Calls,Time,% =    IterSCF     1       0.112   6.97
+   scf:    2     -468.2009     -466.2516     -466.2516  0.20424  0.1350
+   scf:    3     -467.0759     -466.5203     -466.5203  0.05945 -1.4116
+   scf:    4     -466.9789     -466.6407     -466.6407  0.02173 -1.8521
+   scf:    5     -466.9693     -466.7234     -466.7234  0.01082 -1.9799
+   scf:    6     -466.9682     -466.7847     -466.7847  0.00631 -2.0149
+   scf:    7     -466.9681     -466.8306     -466.8306  0.00412 -2.0227
+   scf:    8     -466.9680     -466.8649     -466.8649  0.00287 -2.0232
+   scf:    9     -466.9680     -466.8907     -466.8907  0.00219 -2.0221
+   scf:   10     -466.9680     -466.9100     -466.9100  0.00165 -2.0209
+   scf:   11     -466.9680     -466.9245     -466.9245  0.00124 -2.0200
+   scf:   12     -466.9680     -466.9354     -466.9354  0.00093 -2.0194
+   scf:   13     -466.9680     -466.9436     -466.9436  0.00070 -2.0190
+   scf:   14     -466.9680     -466.9497     -466.9497  0.00053 -2.0187
+   scf:   15     -466.9680     -466.9543     -466.9543  0.00040 -2.0185
+   scf:   16     -466.9680     -466.9577     -466.9577  0.00030 -2.0184
+   scf:   17     -466.9680     -466.9603     -466.9603  0.00023 -2.0183
+   scf:   18     -466.9680     -466.9622     -466.9622  0.00017 -2.0183
+   scf:   19     -466.9680     -466.9637     -466.9637  0.00013 -2.0182
+   scf:   20     -466.9680     -466.9648     -466.9648  0.00010 -2.0182
+   scf:   21     -466.9680     -466.9656     -466.9656  0.00008 -2.0182
+
+SCF Convergence by dMax criterion
+max |DM_out - DM_in|:     0.00007633
+SCF cycle converged after   21 iterations
+
+Using DM_out to compute the final energy and forces
+
+siesta: E_KS(eV) =             -466.9680
+
+siesta: E_KS - E_eggbox =      -466.9680
+
+siesta: Atomic forces (eV/Ang):
+----------------------------------------
+   Tot   -0.000000    0.032669   -0.000000
+----------------------------------------
+   Max    0.811101
+   Res    0.456593    sqrt( Sum f_i^2 / 3N )
+----------------------------------------
+   Max    0.811101    constrained
+
+Stress-tensor-Voigt (kbar):       -7.01       -3.70       -0.53        0.00        0.00       -0.00
+(Free)E + p*V (eV/cell)     -466.4480
+Target enthalpy (eV/cell)     -466.9680
+
+siesta: Program's energy decomposition (eV):
+siesta: Ebs     =      -103.484586
+siesta: Eions   =       821.677655
+siesta: Ena     =       178.018554
+siesta: Ekin    =       353.326815
+siesta: Enl     =       -58.450283
+siesta: DEna    =        -2.825552
+siesta: DUscf   =         0.746459
+siesta: DUext   =         0.000000
+siesta: Exc     =      -116.106360
+siesta: eta*DQ  =         0.000000
+siesta: Emadel  =         0.000000
+siesta: Emeta   =         0.000000
+siesta: Emolmec =         0.000000
+siesta: Ekinion =         0.000000
+siesta: Eharris =      -466.968021
+siesta: Etot    =      -466.968021
+siesta: FreeEng =      -466.968021
+
+siesta: Final energy (eV):
+siesta:  Band Struct. =    -103.484586
+siesta:       Kinetic =     353.326815
+siesta:       Hartree =     382.817677
+siesta:    Ext. field =       0.000000
+siesta:   Exch.-corr. =    -116.106360
+siesta:  Ion-electron =   -1071.795186
+siesta:       Ion-ion =     -15.210967
+siesta:       Ekinion =       0.000000
+siesta:         Total =    -466.968021
+
+siesta: Atomic forces (eV/Ang):
+siesta:      1    0.000000   -0.811101    0.000000
+siesta:      2    0.656672    0.421885   -0.000000
+siesta:      3   -0.656672    0.421885   -0.000000
+siesta: ----------------------------------------
+siesta:    Tot   -0.000000    0.032669   -0.000000
+
+siesta: Stress tensor (static) (eV/Ang**3):
+siesta:    -0.004373    0.000000    0.000000
+siesta:     0.000000   -0.002306   -0.000000
+siesta:    -0.000000    0.000000   -0.000333
+
+siesta: Cell volume =        222.468374 Ang**3
+
+siesta: Pressure (static):
+siesta:                Solid            Molecule  Units
+siesta:           0.00002546          0.00000137  Ry/Bohr**3
+siesta:           0.00233751          0.00012613  eV/Ang**3
+siesta:           3.74514157          0.20207973  kBar
+(Free)E+ p_basis*V_orbitals  =        -466.414943
+(Free)Eharris+ p_basis*V_orbitals  =        -466.414943
+
+siesta: Electric dipole (a.u.)  =    0.000000    0.534678    0.000000
+siesta: Electric dipole (Debye) =    0.000000    1.359017    0.000000
+
+timer: Elapsed wall time (sec) =       4.225
+timer: CPU execution times (sec):
+
+Routine            Calls   Time/call    Tot.time        %
+siesta                 1       3.884       3.884   100.00
+Setup                  1       0.236       0.236     6.08
+bands                  1       0.000       0.000     0.00
+KSV_init               1       0.000       0.000     0.00
+IterGeom               1       3.648       3.648    93.92
+state_init             1       0.220       0.220     5.66
+hsparse                1       0.000       0.000     0.00
+overlap                1       0.220       0.220     5.66
+Setup_H0               1       1.040       1.040    26.78
+naefs                  2       0.000       0.000     0.00
+MolMec                 2       0.000       0.000     0.00
+kinefsm                2       0.104       0.208     5.36
+nlefsm                 2       0.380       0.760    19.57
+DHSCF_Init             1       0.072       0.072     1.85
+DHSCF1                 1       0.012       0.012     0.31
+INITMESH               1       0.000       0.000     0.00
+DHSCF2                 1       0.060       0.060     1.54
+REMESH                 1       0.000       0.000     0.00
+REORD                 52       0.000       0.004     0.10
+PHION                  1       0.048       0.048     1.24
+COMM_BSC              47       0.000       0.004     0.10
+POISON                23       0.004       0.092     2.37
+fft                   46       0.001       0.056     1.44
+IterSCF               21       0.106       2.216    57.05
+setup_H               21       0.105       2.200    56.64
+DHSCF                 22       0.108       2.368    60.97
+DHSCF3                22       0.104       2.296    59.11
+rhoofd                22       0.007       0.164     4.22
+cellXC                22       0.088       1.944    50.05
+vmat                  22       0.003       0.064     1.65
+compute_dm            21       0.001       0.012     0.31
+diagon                21       0.001       0.012     0.31
+r-eigvec              21       0.001       0.012     0.31
+r-buildHS             21       0.000       0.000     0.00
+rdiag                 21       0.001       0.012     0.31
+rdiag1                21       0.000       0.004     0.10
+rdiag2                21       0.000       0.000     0.00
+rdiag3                21       0.000       0.008     0.21
+rdiag4                21       0.000       0.000     0.00
+r-buildD              21       0.000       0.000     0.00
+MIXER                 20       0.000       0.000     0.00
+WriteDM               21       0.000       0.000     0.00
+PostSCF                1       0.172       0.172     4.43
+DHSCF4                 1       0.072       0.072     1.85
+dfscf                  1       0.056       0.056     1.44
+overfsm                1       0.000       0.000     0.00
+state_analysis         1       0.000       0.000     0.00
+siesta_move            1       0.000       0.000     0.00
+optical                1       0.000       0.000     0.00
+  
+>> End of run:   4-JUL-2016  19:42:24