From 875cf89bb092b25e3dd721145c24f52a9a135eee Mon Sep 17 00:00:00 2001
From: Martina Stella <martinastella@phpca3.ph.kcl.ac.uk>
Date: Fri, 11 Nov 2016 14:46:16 +0000
Subject: [PATCH] fixing failed parsed file
---
.../nomad_lab/parsers/CastepParserSpec.scala | 11 +
.../5Sb2Te3only426Sym/5Sb2Te3only426Sym.bands | 705 ++++++++++++++++++
.../5Sb2Te3only426Sym.castep | 465 ++++++++++++
.../5Sb2Te3only426Sym/5Sb2Te3only426Sym.cell | 115 +++
.../5Sb2Te3only426Sym/5Sb2Te3only426Sym.param | 28 +
5 files changed, 1324 insertions(+)
create mode 100755 test/examples/5Sb2Te3only426Sym/5Sb2Te3only426Sym.bands
create mode 100755 test/examples/5Sb2Te3only426Sym/5Sb2Te3only426Sym.castep
create mode 100755 test/examples/5Sb2Te3only426Sym/5Sb2Te3only426Sym.cell
create mode 100755 test/examples/5Sb2Te3only426Sym/5Sb2Te3only426Sym.param
diff --git a/src/test/scala/eu/nomad_lab/parsers/CastepParserSpec.scala b/src/test/scala/eu/nomad_lab/parsers/CastepParserSpec.scala
index a4fd4af..586cf02 100644
--- a/src/test/scala/eu/nomad_lab/parsers/CastepParserSpec.scala
+++ b/src/test/scala/eu/nomad_lab/parsers/CastepParserSpec.scala
@@ -208,3 +208,14 @@ object CastepParserSpec19 extends Specification {
}
}
+object CastepParserSpec20 extends Specification {
+ "CastepParserTest" >> {
+ "test with json-events" >> {
+ ParserRun.parse(CastepParser, "parsers/castep/test/examples/5Sb2Te3only426Sym/5Sb2Te3only426Sym.castep", "json-events") must_== ParseResult.ParseSuccess
+ }
+ "test with json" >> {
+ ParserRun.parse(CastepParser, "parsers/castep/test/examples/5Sb2Te3only426Sym/5Sb2Te3only426Sym.castep", "json") must_== ParseResult.ParseSuccess
+ }
+ }
+}
+
diff --git a/test/examples/5Sb2Te3only426Sym/5Sb2Te3only426Sym.bands b/test/examples/5Sb2Te3only426Sym/5Sb2Te3only426Sym.bands
new file mode 100755
index 0000000..ab050a2
--- /dev/null
+++ b/test/examples/5Sb2Te3only426Sym/5Sb2Te3only426Sym.bands
@@ -0,0 +1,705 @@
+Number of k-points 8
+Number of spin components 1
+Number of electrons 140.0
+Number of eigenvalues 85
+Fermi energy (in atomic units) -0.192011
+Unit cell vectors
+ 6.978253 -4.028896 0.000000
+ 0.000000 8.057792 0.000000
+ 0.000000 0.000000 153.924013
+K-point 1 0.42857143 0.42857143 0.00000000 0.12244898
+Spin component 1
+ -0.61576781
+ -0.61548207
+ -0.61508426
+ -0.61503039
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+Spin component 1
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diff --git a/test/examples/5Sb2Te3only426Sym/5Sb2Te3only426Sym.castep b/test/examples/5Sb2Te3only426Sym/5Sb2Te3only426Sym.castep
new file mode 100755
index 0000000..4126da0
--- /dev/null
+++ b/test/examples/5Sb2Te3only426Sym/5Sb2Te3only426Sym.castep
@@ -0,0 +1,465 @@
+ Job started on host ulmo
+ at Mon Jan 6 19:15:37 2014
+
+ +-------------------------------------------------+
+ | |
+ | CCC AA SSS TTTTT EEEEE PPPP |
+ | C A A S T E P P |
+ | C AAAA SS T EEE PPPP |
+ | C A A S T E P |
+ | CCC A A SSS T EEEEE P |
+ | |
+ +-------------------------------------------------+
+ | |
+ | Welcome to Materials Studio CASTEP version 6.1 |
+ | Ab Initio Total Energy Program |
+ | |
+ | Authors: |
+ | M. Segall, M. Probert, C. Pickard, P. Hasnip, |
+ | S. Clark, K. Refson, J. R. Yates, M. Payne |
+ | |
+ | Contributors: |
+ | P. Lindan, P. Haynes, J. White, V. Milman, |
+ | N. Govind, M. Gibson, P. Tulip, V. Cocula, |
+ | B. Montanari, D. Quigley, M. Glover, |
+ | L. Bernasconi, A. Perlov, M. Plummer, |
+ | E. McNellis, J. Meyer, J. Gale, D. Jochym |
+ | J. Aarons, B. Walker, R. Gillen |
+ | |
+ | Copyright (c) 2000 - 2012 |
+ | |
+ | Please cite |
+ | |
+ | "First principles methods using CASTEP" |
+ | |
+ | Zeitschrift fuer Kristallographie |
+ | 220(5-6) pp. 567-570 (2005) |
+ | |
+ | S. J. Clark, M. D. Segall, C. J. Pickard, |
+ | P. J. Hasnip, M. J. Probert, K. Refson, |
+ | M. C. Payne |
+ | |
+ | in all publications arising from |
+ | your use of CASTEP |
+ | |
+ +-------------------------------------------------+
+
+
+ This version was compiled for x86_64-windows-msvc2008 on Nov 05 2012
+
+License checkout of MS_castep successful
+
+
+ Pseudo atomic calculation performed for Sb 5s2 5p3
+
+ Converged in 18 iterations to a total energy of -146.9167 eV
+
+
+ Pseudo atomic calculation performed for Te 5s2 5p4
+
+ Converged in 18 iterations to a total energy of -219.7491 eV
+
+ Calculation parallelised over 2 processes.
+ Data is distributed by k-point(2-way)
+
+ ************************************ Title ************************************
+ CASTEP calculation from Materials Studio
+
+ ***************************** General Parameters ******************************
+
+ output verbosity : normal (1)
+ write checkpoint data to : 5Sb2Te3only426Sym.check
+ type of calculation : single point energy
+ stress calculation : off
+ density difference calculation : off
+ electron localisation func (ELF) calculation : off
+ Hirshfeld analysis : on
+ unlimited duration calculation
+ timing information : on
+ memory usage estimate : on
+ write final potential to formatted file : off
+ write final density to formatted file : off
+ write BibTeX reference list : on
+
+ output length unit : A
+ output mass unit : amu
+ output time unit : ps
+ output charge unit : e
+ output energy unit : eV
+ output force unit : eV/A
+ output velocity unit : A/ps
+ output pressure unit : GPa
+ output inv_length unit : 1/A
+ output frequency unit : cm-1
+ output force constant unit : eV/A**2
+ output volume unit : A**3
+ output IR intensity unit : (D/A)**2/amu
+ output dipole unit : D
+ output efield unit : eV/A/e
+ output entropy unit : J/mol/K
+
+ wavefunctions paging : none
+ random number generator seed : randomised (191538822)
+ data distribution : optimal for this architecture
+ optimization strategy : balance speed and memory
+
+ *********************** Exchange-Correlation Parameters ***********************
+
+ using functional : Perdew Burke Ernzerhof
+ Divergence correction : off
+ DFT+D: Semi-empirical dispersion correction : off
+
+ ************************* Pseudopotential Parameters **************************
+
+ pseudopotential representation : reciprocal space
+ <beta|phi> representation : reciprocal space
+
+ **************************** Basis Set Parameters *****************************
+
+ plane wave basis set cut-off : 230.0000 eV
+ size of standard grid : 2.0000
+ size of fine grid : 3.0000
+ size of fine gmax : 23.3090 1/A
+ largest prime factor in FFT : 5
+ finite basis set correction : none
+
+ **************************** Electronic Parameters ****************************
+
+ number of electrons : 140.0
+ net charge of system : 0.000
+ net spin of system : 0.000
+ number of up spins : 70.00
+ number of down spins : 70.00
+ treating system as non-spin-polarized
+ number of bands : 85
+
+ ********************* Electronic Minimization Parameters **********************
+
+ Method: Treating system as metallic with density mixing treatment of electrons,
+ and number of SD steps : 1
+ and number of CG steps : 4
+
+ total energy / atom convergence tol. : 0.5000E-06 eV
+ eigen-energy convergence tolerance : 0.1471E-06 eV
+ max force / atom convergence tol. : ignored
+ convergence tolerance window : 3 cycles
+ max. number of SCF cycles : 999
+ number of fixed-spin iterations : 10
+ smearing scheme : Gaussian
+ smearing width : 0.1000 eV
+ Fermi energy convergence tolerance : 0.1471E-07 eV
+ periodic dipole correction : NONE
+
+ ************************** Density Mixing Parameters **************************
+
+ density-mixing scheme : Pulay
+ max. length of mixing history : 20
+ charge density mixing amplitude : 0.5000
+ cut-off energy for mixing : 230.0 eV
+ charge density mixing g-vector : 1.500 1/A
+
+ *********************** Population Analysis Parameters ************************
+
+ Population analysis with cutoff : 3.000 A
+
+ *******************************************************************************
+
+
+ -------------------------------
+ Unit Cell
+ -------------------------------
+ Real Lattice(A) Reciprocal Lattice(1/A)
+ 3.6927323 -2.1320000 0.0000000 1.7015004 0.0000000 0.0000000
+ 0.0000000 4.2639999 0.0000000 0.8507502 1.4735425 0.0000000
+ 0.0000000 0.0000000 81.4530792 0.0000000 0.0000000 0.0771387
+
+ Lattice parameters(A) Cell Angles
+ a = 4.264000 alpha = 90.000000
+ b = 4.264000 beta = 90.000000
+ c = 81.453079 gamma = 120.000000
+
+ Current cell volume = 1282.544723 A**3
+
+ -------------------------------
+ Cell Contents
+ -------------------------------
+ Total number of ions in cell = 25
+ Total number of species in cell = 2
+ Max number of any one species = 15
+
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+ x Element Atom Fractional coordinates of atoms x
+ x Number u v w x
+ x----------------------------------------------------------x
+ x Sb 1 0.333333 -0.333333 0.399836 x
+ x Sb 2 0.333333 -0.333333 0.773731 x
+ x Sb 3 -0.333333 0.333333 -0.399836 x
+ x Sb 4 -0.333333 0.333333 -0.773731 x
+ x Sb 5 -0.333333 -1.666667 0.524480 x
+ x Sb 6 -1.666667 -0.333333 -0.524480 x
+ x Sb 7 0.000000 -1.000000 0.275230 x
+ x Sb 8 0.000000 -1.000000 0.649124 x
+ x Sb 9 -1.000000 0.000000 -0.275230 x
+ x Sb 10 -1.000000 0.000000 -0.649124 x
+ x Te 1 0.333333 -0.333333 0.545071 x
+ x Te 2 0.333333 -0.333333 0.250749 x
+ x Te 3 0.333333 -0.333333 0.624645 x
+ x Te 4 -0.333333 0.333333 -0.545071 x
+ x Te 5 -0.333333 0.333333 -0.250749 x
+ x Te 6 -0.333333 0.333333 -0.624645 x
+ x Te 7 -0.333333 -1.666667 0.295821 x
+ x Te 8 -0.333333 -1.666667 0.669716 x
+ x Te 9 -1.666667 -0.333333 -0.295821 x
+ x Te 10 -1.666667 -0.333333 -0.669716 x
+ x Te 11 0.000000 -1.000000 0.420427 x
+ x Te 12 0.000000 -1.000000 0.794322 x
+ x Te 13 -1.000000 0.000000 -0.420427 x
+ x Te 14 -1.000000 0.000000 -0.794322 x
+ x Te 15 0.000000 -1.000000 0.500000 x
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+
+
+ No user defined ionic velocities
+
+ -------------------------------
+ Details of Species
+ -------------------------------
+
+ Mass of species in AMU
+ Sb 121.7500000
+ Te 127.5999985
+
+ Electric Quadrupole Moment (Barn)
+ Sb -0.5430000 Isotope121
+ Te 1.0000000 No Isotope Defined
+
+ Files used for pseudopotentials:
+ Sb Sb_00PBE.usp
+ Te Te_00PBE.usp
+
+ -------------------------------
+ k-Points For BZ Sampling
+ -------------------------------
+ MP grid size for SCF calculation is 7 7 1
+ Number of kpoints used = 8
+
+ +++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ + Number Fractional coordinates Weight +
+ +-----------------------------------------------------+
+ + 1 0.428571 0.428571 0.000000 0.1224490 +
+ + 2 0.428571 0.285714 0.000000 0.1224490 +
+ + 3 0.428571 0.000000 0.000000 0.1224490 +
+ + 4 0.428571 -0.142857 0.000000 0.2448980 +
+ + 5 0.285714 0.000000 0.000000 0.1224490 +
+ + 6 0.285714 -0.142857 0.000000 0.1224490 +
+ + 7 0.142857 0.000000 0.000000 0.1224490 +
+ + 8 0.000000 0.000000 0.000000 0.0204082 +
+ +++++++++++++++++++++++++++++++++++++++++++++++++++++++
+
+ -------------------------------
+ Symmetry and Constraints
+ -------------------------------
+
+ Number of symmetry operations = 12
+ There are no ionic constraints specified or generated for this cell
+ Maximum deviation from symmetry = 0.302975E-13 ANG
+ Point group of crystal = 20: D3d, -3m, -3 2/m
+ Set iprint > 1 for details on symmetry rotations/translations
+
+ Centre of mass is NOT constrained
+
+ Number of cell constraints= 4
+ Cell constraints are: 1 1 3 0 0 0
+
+ External pressure/stress (GPa)
+ 0.00000 0.00000 0.00000
+ 0.00000 0.00000
+ 0.00000
+
++---------------- MEMORY AND SCRATCH DISK ESTIMATES PER NODE -----------------+
+| Memory Disk |
+| Model and support data 678.4 MB 351.6 MB |
+| Electronic energy minimisation requirements 122.2 MB 53.0 MB |
+| ----------------------------- |
+| Approx. total storage required per node 800.7 MB 404.6 MB |
+| |
+| Requirements will fluctuate during execution and may exceed these estimates |
++-----------------------------------------------------------------------------+
+------------------------------------------------------------------------ <-- SCF
+SCF loop Energy Fermi Energy gain Timer <-- SCF
+ energy per atom (sec) <-- SCF
+------------------------------------------------------------------------ <-- SCF
+Initial 2.94155135E+003 0.00000000E+000 41.47 <-- SCF
+ 1 -3.91456524E+003 9.95792808E-001 2.74244664E+002 113.96 <-- SCF
+ 2 -4.78715981E+003 -5.10499578E+000 3.49037826E+001 163.35 <-- SCF
+ 3 -4.85659536E+003 -5.19359116E+000 2.77742211E+000 220.71 <-- SCF
+ 4 -4.85866973E+003 -5.27577114E+000 8.29746949E-002 273.00 <-- SCF
+ 5 -4.85810586E+003 -5.28656275E+000 -2.25548827E-002 352.48 <-- SCF
+ 6 -4.85808039E+003 -5.27822049E+000 -1.01879151E-003 442.14 <-- SCF
+ 7 -4.85808346E+003 -5.26527127E+000 1.23087759E-004 548.33 <-- SCF
+ 8 -4.85808433E+003 -5.26110867E+000 3.48853127E-005 638.36 <-- SCF
+ 9 -4.85808441E+003 -5.25693464E+000 2.91733300E-006 715.56 <-- SCF
+ 10 -4.85808425E+003 -5.25483798E+000 -6.12066391E-006 784.19 <-- SCF
+ 11 -4.85808418E+003 -5.25398696E+000 -2.92826842E-006 839.33 <-- SCF
+ 12 -4.85808406E+003 -5.25226710E+000 -4.77290855E-006 898.49 <-- SCF
+ 13 -4.85808398E+003 -5.25037244E+000 -3.33527961E-006 955.77 <-- SCF
+ 14 -4.85808395E+003 -5.24868696E+000 -1.08839141E-006 1015.71 <-- SCF
+ 15 -4.85808393E+003 -5.24321479E+000 -7.83918660E-007 1077.65 <-- SCF
+ 16 -4.85808371E+003 -5.23913962E+000 -8.73944898E-006 1137.33 <-- SCF
+ 17 -4.85808370E+003 -5.23624769E+000 -5.76399585E-007 1193.92 <-- SCF
+ 18 -4.85808379E+003 -5.23457622E+000 3.50751706E-006 1262.02 <-- SCF
+ 19 -4.85808388E+003 -5.23343510E+000 3.57314097E-006 1319.33 <-- SCF
+ 20 -4.85808396E+003 -5.23151725E+000 3.16435581E-006 1374.56 <-- SCF
+ 21 -4.85808403E+003 -5.22915421E+000 2.92742895E-006 1428.91 <-- SCF
+ 22 -4.85808404E+003 -5.22750341E+000 2.97479779E-007 1481.74 <-- SCF
+ 23 -4.85808403E+003 -5.22487941E+000 -4.13216159E-007 1544.75 <-- SCF
+------------------------------------------------------------------------ <-- SCF
+
+Final energy, E = -4858.083043131 eV
+Final free energy (E-TS) = -4858.084025494 eV
+(energies not corrected for finite basis set)
+
+NB est. 0K energy (E-0.5TS) = -4858.083534312 eV
+
+
+Writing model to 5Sb2Te3only426Sym.check
+
+ ***************** Symmetrised Forces *****************
+ * *
+ * Cartesian components (eV/A) *
+ * -------------------------------------------------- *
+ * x y z *
+ * *
+ * Sb 1 0.00000 0.00000 -0.33347 *
+ * Sb 2 0.00000 0.00000 -0.22608 *
+ * Sb 3 0.00000 0.00000 0.33347 *
+ * Sb 4 0.00000 0.00000 0.22608 *
+ * Sb 5 0.00000 0.00000 -0.37659 *
+ * Sb 6 0.00000 0.00000 0.37659 *
+ * Sb 7 0.00000 0.00000 -0.38463 *
+ * Sb 8 0.00000 0.00000 -0.27533 *
+ * Sb 9 0.00000 0.00000 0.38463 *
+ * Sb 10 0.00000 0.00000 0.27533 *
+ * Te 1 0.00000 0.00000 0.26388 *
+ * Te 2 0.00000 0.00000 0.01302 *
+ * Te 3 0.00000 0.00000 0.01597 *
+ * Te 4 0.00000 0.00000 -0.26388 *
+ * Te 5 0.00000 0.00000 -0.01302 *
+ * Te 6 0.00000 0.00000 -0.01597 *
+ * Te 7 0.00000 0.00000 0.23501 *
+ * Te 8 0.00000 0.00000 0.21049 *
+ * Te 9 0.00000 0.00000 -0.23501 *
+ * Te 10 0.00000 0.00000 -0.21049 *
+ * Te 11 0.00000 0.00000 0.29329 *
+ * Te 12 0.00000 0.00000 0.16645 *
+ * Te 13 0.00000 0.00000 -0.29329 *
+ * Te 14 0.00000 0.00000 -0.16645 *
+ * Te 15 0.00000 0.00000 0.00000 *
+ * *
+ ******************************************************
+
+ Pseudo atomic calculation performed for Sb 5s2 5p3
+
+ Converged in 18 iterations to a total energy of -146.9167 eV
+
+
+ Pseudo atomic calculation performed for Te 5s2 5p4
+
+ Converged in 18 iterations to a total energy of -219.7491 eV
+
+Charge spilling parameter for spin component 1 = 0.57%
+
+ Atomic Populations (Mulliken)
+ -----------------------------
+Species Ion s p d f Total Charge (e)
+==============================================================
+ Sb 1 2.15 2.80 0.00 0.00 4.95 0.05
+ Sb 2 2.06 2.77 0.00 0.00 4.83 0.17
+ Sb 3 2.15 2.80 0.00 0.00 4.95 0.05
+ Sb 4 2.06 2.77 0.00 0.00 4.83 0.17
+ Sb 5 2.15 2.80 0.00 0.00 4.95 0.05
+ Sb 6 2.15 2.80 0.00 0.00 4.95 0.05
+ Sb 7 2.13 2.80 0.00 0.00 4.93 0.07
+ Sb 8 2.15 2.80 0.00 0.00 4.95 0.05
+ Sb 9 2.13 2.80 0.00 0.00 4.93 0.07
+ Sb 10 2.15 2.80 0.00 0.00 4.95 0.05
+ Te 1 1.79 4.22 0.00 0.00 6.01 -0.01
+ Te 2 1.68 4.38 0.00 0.00 6.06 -0.06
+ Te 3 1.72 4.36 0.00 0.00 6.08 -0.08
+ Te 4 1.79 4.22 0.00 0.00 6.01 -0.01
+ Te 5 1.68 4.38 0.00 0.00 6.06 -0.06
+ Te 6 1.72 4.36 0.00 0.00 6.08 -0.08
+ Te 7 1.78 4.22 0.00 0.00 6.00 0.00
+ Te 8 1.80 4.22 0.00 0.00 6.02 -0.02
+ Te 9 1.78 4.22 0.00 0.00 6.00 0.00
+ Te 10 1.80 4.22 0.00 0.00 6.02 -0.02
+ Te 11 1.79 4.22 0.00 0.00 6.00 0.00
+ Te 12 1.93 4.24 0.00 0.00 6.18 -0.18
+ Te 13 1.79 4.22 0.00 0.00 6.00 0.00
+ Te 14 1.93 4.24 0.00 0.00 6.18 -0.18
+ Te 15 1.73 4.36 0.00 0.00 6.09 -0.09
+==============================================================
+
+ Bond Population Length (A)
+============================================================
+ Sb 003 -- Te 013 -4.93 2.97885
+ Sb 001 -- Te 011 -4.93 2.97885
+ Sb 009 -- Te 009 -3.82 2.97885
+ Sb 007 -- Te 007 -3.82 2.97885
+ Sb 002 -- Te 012 0.72 2.97885
+ Sb 004 -- Te 014 0.72 2.97885
+ Sb 005 -- Te 001 -5.02 2.97888
+ Sb 006 -- Te 004 -5.02 2.97888
+ Sb 010 -- Te 010 -5.09 2.97888
+ Sb 008 -- Te 008 -5.09 2.97888
+============================================================
+
+
+ Hirshfeld Analysis
+ ------------------
+Species Ion Hirshfeld Charge (e)
+======================================
+ Sb 1 0.11
+ Sb 2 0.12
+ Sb 3 0.11
+ Sb 4 0.12
+ Sb 5 0.11
+ Sb 6 0.11
+ Sb 7 0.11
+ Sb 8 0.11
+ Sb 9 0.11
+ Sb 10 0.11
+ Te 1 -0.05
+ Te 2 -0.11
+ Te 3 -0.11
+ Te 4 -0.05
+ Te 5 -0.11
+ Te 6 -0.11
+ Te 7 -0.06
+ Te 8 -0.05
+ Te 9 -0.06
+ Te 10 -0.05
+ Te 11 -0.05
+ Te 12 -0.06
+ Te 13 -0.05
+ Te 14 -0.06
+ Te 15 -0.11
+======================================
+
+
+Writing model to 5Sb2Te3only426Sym.check
+
+Writing analysis data to 5Sb2Te3only426Sym.castep_bin
+
+ A BibTeX formatted list of references used in this run has been written to
+ 5Sb2Te3only426Sym.bib
+
+Initialisation time = 3.12 s
+Calculation time = 1698.15 s
+Finalisation time = 26.13 s
+Total time = 1727.40 s
+
+Overall parallel efficiency rating: Excellent (95%)
+
+Data was distributed by:-
+k-point (2-way); efficiency rating: Excellent (95%)
diff --git a/test/examples/5Sb2Te3only426Sym/5Sb2Te3only426Sym.cell b/test/examples/5Sb2Te3only426Sym/5Sb2Te3only426Sym.cell
new file mode 100755
index 0000000..0246ee1
--- /dev/null
+++ b/test/examples/5Sb2Te3only426Sym/5Sb2Te3only426Sym.cell
@@ -0,0 +1,115 @@
+%BLOCK LATTICE_CART
+ 3.692732268878852 -2.131999969482418 0.000000000000000
+ 0.000000000000000 4.263999938964840 0.000000000000000
+ 0.000000000000000 0.000000000000000 81.453079223632798
+%ENDBLOCK LATTICE_CART
+
+%BLOCK POSITIONS_FRAC
+ Sb 0.3333333333333329 -0.3333333333333329 0.3998359963297850
+ Sb 0.3333333333333329 -0.3333333333333329 0.7737310035154219
+ Sb -0.3333333333333330 0.3333333333333330 -0.3998359963297851
+ Sb -0.3333333333333330 0.3333333333333330 -0.7737310035154219
+ Sb -0.3333333333333330 -1.6666666666666701 0.5244800001382829
+ Sb -1.6666666666666698 -0.3333333333333328 -0.5244800001382829
+ Sb 0.0000000000000000 -1.0000000000000000 0.2752299904823299
+ Sb 0.0000000000000000 -1.0000000000000000 0.6491244956850998
+ Sb -1.0000000000000000 0.0000000000000001 -0.2752299904823300
+ Sb -1.0000000000000000 0.0000000000000001 -0.6491244956851000
+ Te 0.3333333333333329 -0.3333333333333329 0.5450714975595479
+ Te 0.3333333333333329 -0.3333333333333329 0.2507494967430829
+ Te 0.3333333333333329 -0.3333333333333329 0.6246445029973980
+ Te -0.3333333333333330 0.3333333333333330 -0.5450714975595479
+ Te -0.3333333333333330 0.3333333333333330 -0.2507494967430830
+ Te -0.3333333333333330 0.3333333333333330 -0.6246445029973979
+ Te -0.3333333333333330 -1.6666666666666701 0.2958209998905659
+ Te -0.3333333333333330 -1.6666666666666701 0.6697160042822370
+ Te -1.6666666666666698 -0.3333333333333328 -0.2958209998905660
+ Te -1.6666666666666698 -0.3333333333333328 -0.6697160042822369
+ Te 0.0000000000000000 -1.0000000000000000 0.4204269945621489
+ Te 0.0000000000000000 -1.0000000000000000 0.7943220138549808
+ Te -1.0000000000000000 0.0000000000000001 -0.4204269945621489
+ Te -1.0000000000000000 0.0000000000000001 -0.7943220138549809
+ Te 0.0000000000000000 -1.0000000000000000 0.4999999999999999
+%ENDBLOCK POSITIONS_FRAC
+
+%BLOCK KPOINTS_LIST
+ 0.4285714285714286 0.4285714285714286 0.0000000000000000 0.122448979591837
+ 0.4285714285714286 0.2857142857142858 0.0000000000000000 0.122448979591837
+ 0.4285714285714286 0.0000000000000000 0.0000000000000000 0.122448979591837
+ 0.4285714285714286 -0.1428571428571429 0.0000000000000000 0.244897959183673
+ 0.2857142857142858 0.0000000000000000 0.0000000000000000 0.122448979591837
+ 0.2857142857142858 -0.1428571428571429 0.0000000000000000 0.122448979591837
+ 0.1428571428571429 0.0000000000000000 0.0000000000000000 0.122448979591837
+ 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.020408163265306
+%ENDBLOCK KPOINTS_LIST
+
+%BLOCK SYMMETRY_OPS
+ 1.000000000000000 0.000000000000000 0.000000000000000
+ 0.000000000000000 1.000000000000000 0.000000000000000
+ 0.000000000000000 0.000000000000000 1.000000000000000
+ 0.000000000000000 0.000000000000000 0.000000000000000
+ -0.500000000000000 0.866025403784438 0.000000000000000
+ -0.866025403784440 -0.500000000000001 0.000000000000000
+ 0.000000000000000 0.000000000000000 1.000000000000000
+ 0.000000000000000 0.000000000000000 0.000000000000000
+ -0.500000000000000 -0.866025403784438 0.000000000000000
+ 0.866025403784440 -0.499999999999999 0.000000000000000
+ 0.000000000000000 0.000000000000000 1.000000000000000
+ 0.000000000000000 0.000000000000000 0.000000000000000
+ 0.500000000000000 0.866025403784438 0.000000000000000
+ 0.866025403784440 -0.499999999999999 0.000000000000000
+ 0.000000000000000 0.000000000000000 -1.000000000000000
+ 0.000000000000000 0.000000000000000 0.000000000000000
+ 0.500000000000000 -0.866025403784437 0.000000000000000
+ -0.866025403784440 -0.500000000000001 0.000000000000000
+ 0.000000000000000 0.000000000000000 -1.000000000000000
+ 0.000000000000000 0.000000000000000 0.000000000000000
+ -1.000000000000000 -0.000000000000001 0.000000000000000
+ 0.000000000000000 1.000000000000000 0.000000000000000
+ 0.000000000000000 0.000000000000000 -1.000000000000000
+ 0.000000000000000 0.000000000000000 0.000000000000000
+ -1.000000000000000 0.000000000000000 0.000000000000000
+ 0.000000000000000 -1.000000000000000 0.000000000000000
+ 0.000000000000000 0.000000000000000 -1.000000000000000
+ 0.000000000000000 0.000000000000000 0.000000000000000
+ 0.500000000000000 -0.866025403784438 0.000000000000000
+ 0.866025403784440 0.500000000000001 0.000000000000000
+ 0.000000000000000 0.000000000000000 -1.000000000000000
+ 0.000000000000000 0.000000000000000 0.000000000000000
+ 0.500000000000000 0.866025403784438 0.000000000000000
+ -0.866025403784440 0.499999999999999 0.000000000000000
+ 0.000000000000000 0.000000000000000 -1.000000000000000
+ 0.000000000000000 0.000000000000000 0.000000000000000
+ -0.500000000000000 -0.866025403784438 0.000000000000000
+ -0.866025403784440 0.499999999999999 0.000000000000000
+ 0.000000000000000 0.000000000000000 1.000000000000000
+ 0.000000000000000 0.000000000000000 0.000000000000000
+ -0.500000000000000 0.866025403784437 0.000000000000000
+ 0.866025403784440 0.500000000000001 0.000000000000000
+ 0.000000000000000 0.000000000000000 1.000000000000000
+ 0.000000000000000 0.000000000000000 0.000000000000000
+ 1.000000000000000 0.000000000000001 0.000000000000000
+ 0.000000000000000 -1.000000000000000 0.000000000000000
+ 0.000000000000000 0.000000000000000 1.000000000000000
+ 0.000000000000000 0.000000000000000 0.000000000000000
+%ENDBLOCK SYMMETRY_OPS
+
+FIX_COM : false
+%BLOCK IONIC_CONSTRAINTS
+%ENDBLOCK IONIC_CONSTRAINTS
+
+%BLOCK SPECIES_MASS
+ Sb 121.7500000000
+ Te 127.5999984741
+%ENDBLOCK SPECIES_MASS
+
+%BLOCK SPECIES_POT
+ Sb Sb_00PBE.usp
+ Te Te_00PBE.usp
+%ENDBLOCK SPECIES_POT
+
+%BLOCK SPECIES_LCAO_STATES
+ Sb 3
+ Te 3
+%ENDBLOCK SPECIES_LCAO_STATES
+
diff --git a/test/examples/5Sb2Te3only426Sym/5Sb2Te3only426Sym.param b/test/examples/5Sb2Te3only426Sym/5Sb2Te3only426Sym.param
new file mode 100755
index 0000000..a1630f8
--- /dev/null
+++ b/test/examples/5Sb2Te3only426Sym/5Sb2Te3only426Sym.param
@@ -0,0 +1,28 @@
+comment : CASTEP calculation from Materials Studio
+task : SinglePoint
+xc_functional : PBE
+spin_polarized : false
+opt_strategy : Default
+page_wvfns : 0
+cut_off_energy : 230.000000000000000
+grid_scale : 2.000000000000000
+fine_grid_scale : 3.000000000000000
+finite_basis_corr : 0
+elec_energy_tol : 5.000000000000000e-007
+max_scf_cycles : 999
+fix_occupancy : false
+metals_method : dm
+mixing_scheme : Pulay
+mix_charge_amp : 0.500000000000000
+mix_charge_gmax : 1.500000000000000
+mix_history_length : 20
+nextra_bands : 15
+smearing_width : 0.100000000000000
+calculate_ELF : false
+calculate_stress : false
+popn_calculate : true
+calculate_hirshfeld : true
+calculate_densdiff : false
+popn_bond_cutoff : 3.000000000000000
+pdos_calculate_weights : false
+num_dump_cycles : 0
--
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