diff --git a/dependencies/nomad-meta-info b/dependencies/nomad-meta-info
index 716f3495427527446b693e62bfdf8bd30290d1d0..8957235e5ca6bbb3278790e2587a30323169610f 160000
--- a/dependencies/nomad-meta-info
+++ b/dependencies/nomad-meta-info
@@ -1 +1 @@
-Subproject commit 716f3495427527446b693e62bfdf8bd30290d1d0
+Subproject commit 8957235e5ca6bbb3278790e2587a30323169610f
diff --git a/nomad/parsing/__init__.py b/nomad/parsing/__init__.py
index 3638a3b7102cf38ff294aa31fdb2a9671bd5d3dd..08b96dbdfc451b32cc3636aa8a3071bfb646128d 100644
--- a/nomad/parsing/__init__.py
+++ b/nomad/parsing/__init__.py
@@ -231,6 +231,11 @@ parsers = [
name='parsers/wien2k',
parser_class_name='wien2kparser.Wien2kParser',
mainfile_contents_re=r':LABEL\d+: using WIEN2k_\d+\.\d+'
+ ),
+ LegacyParser(
+ name='parsers/band',
+ parser_class_name='bandparser.parser_band.BANDParser',
+ mainfile_contents_re=r' +\* +Amsterdam Density Functional +\(ADF\)'
)
]
diff --git a/nomad/parsing/parser.py b/nomad/parsing/parser.py
index beca1d68386238918971cf111cc71ef630d84fa5..2dee66fc3b1bfc53b64fcc532903df0c3317cc98 100644
--- a/nomad/parsing/parser.py
+++ b/nomad/parsing/parser.py
@@ -97,7 +97,7 @@ class LegacyParser(Parser):
return LocalBackend(meta_info, debug=False, logger=logger)
module_name = self.parser_class_name.split('.')[:-1]
- parser_class = self.parser_class_name.split('.')[1]
+ parser_class = self.parser_class_name.split('.')[-1]
module = importlib.import_module('.'.join(module_name))
Parser = getattr(module, parser_class)
diff --git a/tests/data/parsers/band_adf.out b/tests/data/parsers/band_adf.out
new file mode 100644
index 0000000000000000000000000000000000000000..ab10c1ca3b31b6818dfdb7714c5c0fd8b6aa86de
--- /dev/null
+++ b/tests/data/parsers/band_adf.out
@@ -0,0 +1,1236 @@
+
+
+ Parallel Execution: Process Information
+ ==============================================================================
+ Rank Node Name NodeID MyNodeRank NodeMaster
+ 0 node035 0 0 0
+ 1 node035 0 1 -1
+ 2 node035 0 2 -1
+ 3 node035 0 3 -1
+ 4 node035 0 4 -1
+ 5 node035 0 5 -1
+ 6 node035 0 6 -1
+ 7 node035 0 7 -1
+ ==============================================================================
+
+
+May use up to 123235MB of RAM as shared memory on node 0
+
+ *******************************************************************************
+ * *
+ * ------------------------------------- *
+ * Amsterdam Density Functional (ADF) 2018 *
+ * ------------------------------------- *
+ * r70352 2018-11-12 *
+ * *
+ * *
+ * ================= *
+ * | | *
+ * | A M S | *
+ * | | *
+ * ================= *
+ * *
+ * *
+ * Online information and documentation: https://www.scm.com/support/ *
+ * E-mail: support@scm.com info@scm.com *
+ * *
+ * Scientific publications using ADF results must be properly referenced *
+ * See the User Manuals (or the web site) for recommended citations *
+ * The terms and conditions of the End User License Agreement apply to *
+ * the use of ADF, https://www.scm.com/license-terms/ *
+ * *
+ ********************** x86_64_linux_intel / intelmpi ************************
+
+ Licensed to: Dr. Ralf Tonner / Philipps-Universt?t, Theoretical Surface Chemistry Group / Marburg / DE
+ SCM User ID: u12265
+
+ AMS 2018 RunTime: Nov21-2018 13:54:42 Nodes: 1 Procs: 8
+
+ AMS jobname: ams
+ AMS jobid : 332013412
+
+ Start directory: /local/2876732.1.parallel_long/
+ Results directory: /local/2876732.1.parallel_long/ams.results/
+ Scratch directory: /local/2876732.1.parallel_long/amstmp_ams_kid0.332013412/
+
+ ****************************
+ * SINGLE POINT CALCULATION *
+ ****************************
+
+---------------
+Geometry
+---------------
+Atoms
+ Index Symbol x (bohr) y (bohr) z (bohr)
+ 1 C 7.95274649 6.53111496 17.14262515
+ 2 C 8.71055586 8.89758851 16.25381087
+ 3 C 9.14727438 4.36723014 16.22386131
+ 4 C 10.98390160 4.55910368 14.32223927
+ 5 C 11.68246334 6.92040535 13.22237967
+ 6 C 10.55039679 9.08986207 14.35958881
+ 7 H 11.98560687 2.82978455 13.77423230
+ 8 H 8.66441028 2.50811422 16.97679550
+ 9 H 6.48816804 6.37897340 18.58533142
+ 10 H 7.87298055 10.61733539 17.02807100
+ 11 H 11.19803359 10.98615261 13.82801331
+
+Lattice vectors (bohr)
+ 1 16.48056584 0.00000000 0.00000000
+ 2 0.00000000 14.28693452 0.00000000
+
+Atoms
+ Index Symbol x (angstrom) y (angstrom) z (angstrom)
+ 1 C 4.20841220 3.45611720 9.07148656
+ 2 C 4.60942766 4.70840107 8.60114630
+ 3 C 4.84052914 2.31103867 8.58529768
+ 4 C 5.81243041 2.41257377 7.57900263
+ 5 C 6.18209337 3.66212080 6.99698199
+ 6 C 5.58302955 4.81014786 7.59876716
+ 7 H 6.34251001 1.49745749 7.28900983
+ 8 H 4.58500847 1.32723689 8.98373329
+ 9 H 3.43339067 3.37560735 9.83493384
+ 10 H 4.16620189 5.61845193 9.01086712
+ 11 H 5.92574418 5.81362159 7.31746952
+
+Lattice vectors (angstrom)
+ 1 8.72113986 0.00000000 0.00000000
+ 2 0.00000000 7.56032016 0.00000000
+
+Total System Charge 0.00000
+
+
+ *******************************************************************************
+ * *
+ * ------------------------------------- *
+ * Amsterdam Density Functional (ADF) 2018 *
+ * ------------------------------------- *
+ * r70352 2018-11-12 *
+ * *
+ * *
+ * =================== *
+ * | | *
+ * | B A N D | *
+ * | | *
+ * =================== *
+ * *
+ * *
+ * Online information and documentation: https://www.scm.com/support/ *
+ * E-mail: support@scm.com info@scm.com *
+ * *
+ * Scientific publications using ADF results must be properly referenced *
+ * See the User Manuals (or the web site) for recommended citations *
+ * The terms and conditions of the End User License Agreement apply to *
+ * the use of ADF, https://www.scm.com/license-terms/ *
+ * *
+ ********************** x86_64_linux_intel / intelmpi ************************
+
+ Licensed to: Dr. Ralf Tonner / Philipps-Universt?t, Theoretical Surface Chemistry Group / Marburg / DE
+ SCM User ID: u12265
+
+ BAND 2018 RunTime: Nov21-2018 13:54:45 Nodes: 1 Procs: 8
+
+ AMS jobname: ams
+ AMS jobid : 332013412
+
+ Start directory: /local/2876732.1.parallel_long/
+ Results directory: /local/2876732.1.parallel_long/ams.results/
+ Scratch directory: /local/2876732.1.parallel_long/amstmp_ams_kid0.332013412/
+
+
+-----------------
+Band Engine Input
+-----------------
+
+ Basis
+ Type DZP
+ Core large
+ End
+ XC
+ LDA LDA
+ GGA PBE
+ dispersion Grimme3 BJdamp
+ END
+ KSpace
+ Regular
+ NumberOfPoints 1 1
+ end
+ End
+ NumericalQuality Good
+ Unrestricted True
+ Occupations
+ 1 15 // 14
+ end
+ Relativity
+ Level Scalar
+ End
+ SCF
+ Mixing 0.2
+ Iterations 300
+ End
+ Convergence
+ criterion 1E-6
+ End
+ UseSymmetry False
+ Dependency basis=1e-8
+
+
+ LockSharedArrayModule: size of slices 32 exact locking T
+
+ Using the following basis set files:
+
+ C : /home/ag_tonner/chemsoft/lx24-amd64/adf2018.105r70352/atomicdata/Band/DZP/C.1s
+ H : /home/ag_tonner/chemsoft/lx24-amd64/adf2018.105r70352/atomicdata/Band/DZP/H
+
+ Settings for Grimme 3 dispersion correction
+
+ damping BJ
+ s6 1.000
+ a1 0.429
+ s8 0.788
+ a2 4.441
+
+ Other (technical) parameters
+
+ alpha 14.000
+ version 4
+
+
+
+
+ =====================
+ C O N F I N E M E N T
+ =====================
+
+ Basis functions confinement radius 20.000
+ Width 2.000
+
+
+
+ ===============================
+ M O D E L P A R A M E T E R S
+ ===============================
+
+ DENSITY FUNCTIONAL POTENTIAL (scf)
+ LDA: VWN
+ Gradient Corrections: PBEc PBEx == Not Default ==
+ DENSITY FUNCTIONAL ENERGY (post-scf)
+ Gradient Corrections: Becke88 Perdew86 PW91x PW91c EV93x PW...== Not Default ==
+
+ SPIN (restricted / unrestr.)
+ Molecule: UNrestricted == Not Default ==
+
+ OTHER ASPECTS
+ Relativistic Corrections: scalar (ZORA,APA) == Not Default ==
+
+ Nuclear Charge Density Model: Point Charge Nuclei
+
+
+
+ ========================
+ S. C. F. O P T I O N S
+ ========================
+
+
+ * DIIS settings info for DIRAC *
+ Cond 0.1E+07
+ CLarge 20.00
+ CHuge 50.00
+ DiMix 1.00
+ IopPly 1
+ NCyDmp 5
+ IPrint 0
+ Adaptable F
+ Method diis
+ Dimix Decay fac 1.00
+
+ * DIIS settings info for SCF *
+ Cond 0.1E+07
+ CLarge 20.00
+ CHuge 20.00
+ DiMix 0.20
+ IopPly 1
+ NCyDmp 1
+ IPrint 0
+ Adaptable T
+ Method DIIS
+ Dimix Decay fac 1.00
+ growth factor 1.10000000000000
+ shrink factor 0.909090909100000
+
+ Mix 0.2000
+ Degenerate F
+ Edegen 1.0E-04
+ SCFRTX 9.90
+ Convrg 1.0E-06
+ Ncyclx 300
+ Vsplit 5.0E-02
+ getinp: use Shared Memory T
+ blockIterator: dynamic default: T
+
+ FunctionSetOverlapModule: use new routines 3
+
+
+ size of slices for column locking 32 exact locking
+
+
+
+
+ ** R A D I A L F U N C T I O N S **
+
+ TOTAL NR. OF TYPES OF ATOMS 2
+
+
+
+
+ ---------------------
+ T Y P E 1
+ ---------------------
+
+ RADIAL POINTS 3000
+
+
+
+
+ ............................ D I R A C ................................
+
+ NUCLEAR CHARGE 6.0000 **> C <**
+ (POINT NUCLEUS)
+ VALENCE CHARGE 4.0000
+ NET CHARGE 0.0000
+
+ VALENCE ORBITALS INCLUDED IN THE CRYSTAL BASIS
+ NR. OF (RADIAL) CORE FUNCTIONS 1
+ Radial grid nr of points 3000
+ range 0.10E-05 0.10E+03
+
+ ** SCF-FUNCTIONAL INFO **
+ ZORA
+ SCALAR
+
+ Self consistent error 0.18E-08
+
+
+ Orbital Q E(a.u.) E(eV) <R>
+ -------------------------------------------------------------------
+ 1S 2.00 -10.050188 -273.4795 0.271
+ 2S 2.00 -0.505399 -13.7526 1.571
+ 2P 2.00 -0.194278 -5.2866 1.799
+
+
+ Sum (energy eigenvalues) -21.4997
+ Total energy LDA -37.4486
+ + Becke88 -38.0235
+ + Becke88+Perdew86 -37.8257
+ + Perdew-Wang (91) X -38.0083
+ + Perdew-Wang (91) X+C -37.8070
+ + EV93x+PW91c -38.0194
+ + PW86x+Perdew86c -37.8745
+ + Becke88+LYP -38.1993
+ + Becke (alt) -38.0235
+ + PBE -37.7748
+ + RPBE -37.8379
+ Kinetic energy 37.6740
+ Classical e-e repulsion 17.6991
+ e-nucl. attraction. -88.0675
+
+ ......................................................................
+
+
+ Sum first order eigenvalues -21.4911
+ First order LDA -37.4400
+ + Becke88 -38.0149
+ + Becke88+Perdew86 -37.8171
+ + Perdew-Wang (91) X -37.9997
+ + Perdew-Wang (91) X+C -37.7985
+ + EV93x+PW91c -38.0108
+ + PW86x+Perdew86c -37.8659
+ + Becke88+LYP -38.1907
+ + Becke (alt) -38.0149
+ + PBE -37.7662
+ + RPBE -37.8293
+
+ ......................................................................
+
+
+
+
+ SLATER TYPE ORBITAL SETS
+ 2 0 1.9800
+ 2 1 2.2000
+ 3 2 2.2000
+ nRadialFuncs= 0
+ summary of added auto gaussians
+ Type valence
+ Spher. Harm zlm
+ Nr. of radial func. 0
+ summary of added auto kin gaussians
+ Type valence kinetic
+ Spher. Harm zlm
+ Nr. of radial func. 0
+
+ NR. OF RADIAL VALENCE ORBITALS 5
+ NR. OF RADIAL CORE ORBITALS 1
+ NR. OF RADIAL FIT FUNCTIONS 0
+
+
+
+
+ ---------------------
+ T Y P E 2
+ ---------------------
+
+ RADIAL POINTS 3000
+
+
+
+
+ ............................ D I R A C ................................
+
+ NUCLEAR CHARGE 1.0000 **> H <**
+ (POINT NUCLEUS)
+ VALENCE CHARGE 1.0000
+ NET CHARGE 0.0000
+
+ VALENCE ORBITALS INCLUDED IN THE CRYSTAL BASIS
+ Radial grid nr of points 3000
+ range 0.10E-05 0.10E+03
+
+ ** SCF-FUNCTIONAL INFO **
+ ZORA
+ SCALAR
+
+ Self consistent error 0.58E-08
+
+
+ Orbital Q E(a.u.) E(eV) <R>
+ -------------------------------------------------------------------
+ 1S 1.00 -0.238623 -6.4932 1.635
+
+
+ Sum (energy eigenvalues) -0.2386
+ Total energy LDA -0.4454
+ + Becke88 -0.4891
+ + Becke88+Perdew86 -0.4653
+ + Perdew-Wang (91) X -0.4852
+ + Perdew-Wang (91) X+C -0.4603
+ + EV93x+PW91c -0.4830
+ + PW86x+Perdew86c -0.4666
+ + Becke88+LYP -0.5024
+ + Becke (alt) -0.4891
+ + PBE -0.4589
+ + RPBE -0.4655
+ Kinetic energy 0.4474
+ Classical e-e repulsion 0.2899
+ e-nucl. attraction. -0.9448
+
+ ......................................................................
+
+
+ Sum first order eigenvalues -0.2386
+ First order LDA -0.4454
+ + Becke88 -0.4891
+ + Becke88+Perdew86 -0.4652
+ + Perdew-Wang (91) X -0.4852
+ + Perdew-Wang (91) X+C -0.4603
+ + EV93x+PW91c -0.4830
+ + PW86x+Perdew86c -0.4666
+ + Becke88+LYP -0.5024
+ + Becke (alt) -0.4891
+ + PBE -0.4589
+ + RPBE -0.4655
+
+ ......................................................................
+
+
+
+
+ SLATER TYPE ORBITAL SETS
+ 1 0 1.2800
+ 2 1 1.2500
+ nRadialFuncs= 0
+ summary of added auto gaussians
+ Type valence
+ Spher. Harm zlm
+ Nr. of radial func. 0
+ summary of added auto kin gaussians
+ Type valence kinetic
+ Spher. Harm zlm
+ Nr. of radial func. 0
+
+ NR. OF RADIAL VALENCE ORBITALS 3
+ NR. OF RADIAL CORE ORBITALS 0
+ NR. OF RADIAL FIT FUNCTIONS 0
+
+
+
+ ======================================================
+ R A N G E S F O R A T O M I C O R B I T A L S
+ ======================================================
+
+ --------------------------------------------------------------------------------
+ valence core valence kinetic core kinetic
+ --------------------------------------------------------------------------------
+
+ Cutoff 1.000E-07 1.000E-07 1.000E-07 1.000E-07
+ --------------------------------------------------------------------------------
+
+ --------------------------------------------------------------------------------
+ Type valence core valence kinetic core kinetic
+ --------------------------------------------------------------------------------
+ C 24.80 4.31 24.95 4.33
+ H 23.61 0.00 24.05 0.00
+ --------------------------------------------------------------------------------
+
+
+
+
+ ====================
+ R U N C O N F I G
+ ====================
+
+
+ Use Symmetry . . . . . . . . . . . . . . . . F
+ Calculate gradient of basis . . . . . . . . . . . F
+ Calculate sec. der. of basis . . . . . . . . . . . F
+ Calculate operator T working on basis . . . . . . . . T
+ Calculate dk-basis . . . . . . . . . . . . . . F
+ Calculate gradient of fit . . . . . . . . . . . . T
+ Calculate sec. der. of fit. . . . . . . . . . . . T
+ Calculate gradient of fit pot. . . . . . . . . . . F
+ Kin. energy via grad. . . . . . . . . . . . . . F
+ Turnover rule for xc. . . . . . . . . . . . . . F
+ Calculate gradient of energy . . . . . . . . . . . F
+ Calculate analytical strain derivatives . . . . . . . F
+ Calculate kin. energy density. . . . . . . . . . . F
+ Calculate nuc. grad of kin. energy density . . . . . . F
+ Calculate der. of density . . . . . . . . . . . . T
+ Calculate second der. of density. . . . . . . . . . T
+ Calculate nuc. grad. of density . . . . . . . . . . F
+ Calculate nuc. grad. of grad. density . . . . . . . . F
+ Exact rho during SCF. . . . . . . . . . . . . . T
+ Exact grad. rho during SCF. . . . . . . . . . . . F
+ Exact grad. rho post SCF . . . . . . . . . . . . F
+ Store history of dens. matrix. . . . . . . . . . . T
+ Store original Bloch functions . . . . . . . . . . F
+ Direct fit . . . . . . . . . . . . . . . . . F
+ Direct basis . . . . . . . . . . . . . . . . T
+ STO based fitting. . . . . . . . . . . . . . . F
+ Zlm fitting. . . . . . . . . . . . . . . . . T
+ Calculate fragment energy in mol. grid. . . . . . . . T
+ Map atoms to unit cell . . . . . . . . . . . . . T
+ Calculate DOS . . . . . . . . . . . . . . . . F
+ Calculate band structure . . . . . . . . . . . . F
+ Calculate EFG . . . . . . . . . . . . . . . . F
+ Calculate properties. . . . . . . . . . . . . . T
+ Calculate kinetic energy . . . . . . . . . . . . T
+ Save file tape10 . . . . . . . . . . . . . . . F
+ Save file Points . . . . . . . . . . . . . . . F
+
+
+
+ ==================================================
+ G E O M E T R Y I N X - Y - Z F O R M A T
+ ==================================================
+
+ C -3.232696626 2.660526838 0.810696023
+ C -2.831681173 -3.647509453 0.340355763
+ C -2.600579687 1.515448307 0.324507141
+ C -1.628678419 1.616983406 -0.681787910
+ C -1.259015464 2.866530442 -1.263808543
+ C -1.858079282 -3.545762664 -0.662023382
+ H -1.098598817 0.701867133 -0.971780708
+ H -2.856100364 0.531646525 0.722942753
+ H -4.007718162 2.580016989 1.574143303
+ H -3.274906943 -2.737458594 0.750076582
+ H -1.515364649 -2.542288929 -0.943321021
+ VEC1 8.721139862 0.000000000 0.000000000
+ VEC2 0.000000000 7.560320162 0.000000000
+
+ Total nr. of atoms: 11
+
+
+
+
+
+ 2 - D I M E N S I O N A L C R Y S T A L
+
+
+ IN K-SPACE ONLY THE GAMMA POINT
+
+
+
+
+ REAL SPACE LATTICE VECTORS LENGTH
+ -------------------------- ------
+ 1) 16.4805658365 0.0000000000 16.481
+ 2) 0.0000000000 14.2869345229 14.287
+
+ ----------------------------------------
+ Angles between lattice vectors
+ ----------------------------------------
+
+ pair angle
+
+ 2 1 90.000000
+
+
+
+ SMALLEST INTERATOMIC DISTANCE = 2.061440870099
+ BeckeGrid: periodic partition function using cells up to order 5
+
+
+
+ ===============================
+ K - S P A C E S A M P L I N G
+ ===============================
+
+ Custom Regular k-space grid.
+
+ Single k-point
+
+
+
+ =========
+ C E L L S
+ =========
+
+
+ Nr. of cells for valence functions: 41
+
+
+
+ ===========================
+ L I N E A R S C A L I N G
+ ===========================
+
+ Neglecting functions
+ Valence 1.00E-07
+ Core 1.00E-07
+ Fit 0.00E+00
+ Multipole 1.00E-08
+ Screening function 3.16E-05
+
+
+
+ =========================================
+ N U M E R I C A L I N T E G R A T I O N
+ =========================================
+
+ Becke grid quality: GOOD
+
+ Lebedev angular grid order: min: 11 max: 31
+ Nr. of radial points: min: 56 max: 65
+
+ Total nr. of points 140160
+ Block length 128
+ Nr. of unique blocks 1095
+ Total nr. of blocks 1095
+
+ Percentage dummy points 0.00%
+ Nr. of k-points processed together in baspnt 30
+ Nr. of symmetry operators (real space) 1
+ Symmetry operators in k-space 2
+
+
+
+ Total charge, analytically 41.000000000000
+ numerically 40.999982786538
+ relative error -0.42E-06
+
+ Valence density, analytically 29.000000000000
+ numerically 28.999999773368
+ relative error -0.78E-08
+
+
+
+ INTEGRATED CHARGE PER ATOM:
+
+ SET TOTAL CHARGE REL. ERROR Valence CHARGE REL. ERROR
+ ------------------------------------------------------------------------
+ 1 5.9999973991 -0.433E-06 4.0000004009 0.100E-06
+ 2 5.9999975931 -0.401E-06 3.9999995502 -0.112E-06
+ 3 5.9999981444 -0.309E-06 3.9999999135 -0.216E-07
+ 4 5.9999965985 -0.567E-06 3.9999995026 -0.124E-06
+ 5 5.9999971329 -0.478E-06 4.0000006254 0.156E-06
+ 6 5.9999962129 -0.631E-06 4.0000000753 0.188E-07
+ 7 0.9999996998 -0.300E-06 0.9999996998 -0.300E-06
+ 8 1.0000007322 0.732E-06 1.0000007322 0.732E-06
+ 9 1.0000000654 0.654E-07 1.0000000654 0.654E-07
+ 10 1.0000006108 0.611E-06 1.0000006108 0.611E-06
+ 11 0.9999985974 -0.140E-05 0.9999985974 -0.140E-05
+
+ Norms of functions from routine baspnt
+ Maximum error in norms 2.777E-06 for function 100
+ Minimum accuracy required 1.000E-03
+
+ Norms of functions from routine corpnt
+ Maximum error in norms 1.982E-06 for function 6
+ Minimum accuracy required 1.000E-03
+
+ Sparseness info - valence
+ nr. of functions 103
+ max. nr. of functions 103
+ min. nr. of functions 50
+ avr. nr. of functions 102
+ percentage stored 99.0
+
+
+ Sparseness info - core
+ nr. of functions 6
+ max. nr. of functions 6
+ min. nr. of functions 0
+ avr. nr. of functions 2
+ percentage stored 33.3
+
+
+ Frozen core overlap error 1.67E-04
+ PrepareHam: needLdotB F
+
+ FunctionSetTransformOption: 2
+ Cut off: 1.00E-10
+
+
+
+
+ ========================
+ Density Fitting (zlmFit)
+ ========================
+
+ ZlmFit Fit Quality: GOOD
+
+ Max L-expansion: min: 7 max: 8
+ Nr. of radial interpolation points: min: 72 max: 84
+ BeckeGrid: periodic partition function using cells up to order 5
+ skipDiagonalization F parmix= 0.200000000000000 ncylx= 300
+ restartSCF F
+ forceRestartSolution F
+
+
+
+ *******************************
+ * S C F P R O C E D U R E *
+ *******************************
+
+
+ Nr. of basis functions 103
+ Nr. of core functions 6
+ Nr. of fit functions 0
+ Nr. of symmetry unique K-points 1
+ Valence charge 29.00
+
+ Settings for convergence
+ --------------------------------------------------------------------------------
+ Initial density: psi
+ start. from max. spin T
+ --------------------------------------------------------------------------------
+
+ cyc= 0 err=0.00E+00 cpu= 16s ela= 16s
+ cyc= 1 err=9.71E-01 meth=m nvec= 1 mix=0.2000 cpu= 16s ela= 16s fit=7.45E-03
+ cyc= 2 err=7.80E-01 meth=d nvec= 2 mix=0.2000 cpu= 15s ela= 17s fit=4.94E-03
+ cyc= 3 err=7.44E-02 meth=d nvec= 3 mix=0.2000 cpu= 15s ela= 16s fit=4.88E-03
+ cyc= 4 err=5.09E-02 meth=d nvec= 4 mix=0.2000 cpu= 16s ela= 16s fit=5.01E-03
+ cyc= 5 err=1.79E-02 meth=d nvec= 5 mix=0.2000 cpu= 16s ela= 16s fit=5.02E-03
+ cyc= 6 err=1.14E-02 meth=d nvec= 4 mix=0.2200 cpu= 15s ela= 16s fit=5.02E-03
+ cyc= 7 err=5.36E-03 meth=d nvec= 5 mix=0.2200 cpu= 16s ela= 16s fit=5.02E-03
+ cyc= 8 err=2.28E-03 meth=d nvec= 6 mix=0.2200 cpu= 16s ela= 16s fit=5.02E-03
+ cyc= 9 err=1.29E-03 meth=d nvec= 6 mix=0.2420 cpu= 15s ela= 16s fit=5.02E-03
+ cyc= 10 err=8.54E-04 meth=d nvec= 7 mix=0.2420 cpu= 16s ela= 16s fit=5.02E-03
+ cyc= 11 err=3.65E-04 meth=d nvec= 7 mix=0.2662 cpu= 16s ela= 16s fit=5.02E-03
+ cyc= 12 err=2.86E-04 meth=d nvec= 7 mix=0.2928 cpu= 15s ela= 16s fit=5.02E-03
+ cyc= 13 err=9.79E-05 meth=d nvec= 7 mix=0.3221 cpu= 16s ela= 16s fit=5.02E-03
+ cyc= 14 err=3.98E-05 meth=d nvec= 7 mix=0.3543 cpu= 16s ela= 16s fit=5.02E-03
+ cyc= 15 err=1.83E-05 meth=d nvec= 8 mix=0.3543 cpu= 15s ela= 16s fit=5.02E-03
+ cyc= 16 err=7.31E-06 meth=d nvec= 8 mix=0.3897 cpu= 15s ela= 16s fit=5.02E-03
+ cyc= 17 err=3.74E-06 meth=d nvec= 7 mix=0.4287 cpu= 16s ela= 16s fit=5.02E-03
+
+ CONVERGENCE REACHED
+ cyc= 18 err=7.46E-07 meth=d nvec= 7 mix=0.4716 cpu= 16s ela= 16s fit=5.02E-03
+
+
+ -------------------- CYCLE 19 --------------------
+ Self consistent error (density) 7.46E-07
+
+
+
+ *************************
+ * P R O P E R T I E S *
+ *************************
+
+
+
+
+ ===================================
+ B A N D E N E R G Y R A N G E S
+ ===================================
+
+ The energies below are in Hartree.
+ ========================================================================================
+ band min(up) max(up) occup(up) min(dn) max(dn) occup(dn)
+ ========================================================================================
+ 1 -0.80212 -0.80212 1.00000 -0.79723 -0.79723 1.00000
+ 2 -0.70208 -0.70208 1.00000 -0.69961 -0.69961 1.00000
+ 3 -0.69759 -0.69759 1.00000 -0.68849 -0.68849 1.00000
+ 4 -0.56558 -0.56558 1.00000 -0.56276 -0.56276 1.00000
+ 5 -0.56344 -0.56344 1.00000 -0.55441 -0.55441 1.00000
+ 6 -0.48540 -0.48540 1.00000 -0.48115 -0.48115 1.00000
+ 7 -0.42655 -0.42655 1.00000 -0.42129 -0.42129 1.00000
+ 8 -0.42564 -0.42564 1.00000 -0.42052 -0.42052 1.00000
+ 9 -0.39625 -0.39625 1.00000 -0.39432 -0.39432 1.00000
+ 10 -0.36873 -0.36873 1.00000 -0.36016 -0.36016 1.00000
+ 11 -0.34959 -0.34959 1.00000 -0.34651 -0.34651 1.00000
+ 12 -0.32469 -0.32469 1.00000 -0.32038 -0.32038 1.00000
+ 13 -0.25630 -0.25630 1.00000 -0.25289 -0.25289 1.00000
+ 14 -0.25281 -0.25281 1.00000 -0.24730 -0.24730 1.00000
+ 15 -0.24812 -0.24812 1.00000 -0.15614 -0.15614 0.00000
+ 16 -0.07121 -0.07121 0.00000 -0.06360 -0.06360 0.00000
+ 17 -0.06320 -0.06320 0.00000 -0.05913 -0.05913 0.00000
+ 18 -0.00089 -0.00089 0.00000 0.00112 0.00112 0.00000
+ 19 0.06307 0.06307 0.00000 0.06533 0.06533 0.00000
+ 20 0.07547 0.07547 0.00000 0.08254 0.08254 0.00000
+ 21 0.10577 0.10577 0.00000 0.10693 0.10693 0.00000
+ 22 0.13597 0.13597 0.00000 0.13903 0.13903 0.00000
+ 23 0.15736 0.15736 0.00000 0.15982 0.15982 0.00000
+ 24 0.19826 0.19826 0.00000 0.20651 0.20651 0.00000
+ 25 0.25412 0.25412 0.00000 0.26046 0.26046 0.00000
+ 26 0.26347 0.26347 0.00000 0.26951 0.26951 0.00000
+ 27 0.27633 0.27633 0.00000 0.28672 0.28672 0.00000
+ 28 0.31048 0.31048 0.00000 0.31920 0.31920 0.00000
+ 29 0.34796 0.34796 0.00000 0.35162 0.35162 0.00000
+ 30 0.38011 0.38011 0.00000 0.38110 0.38110 0.00000
+ 31 0.40875 0.40875 0.00000 0.41867 0.41867 0.00000
+ 32 0.43806 0.43806 0.00000 0.44281 0.44281 0.00000
+ 33 0.45138 0.45138 0.00000 0.45582 0.45582 0.00000
+ 34 0.45680 0.45680 0.00000 0.46196 0.46196 0.00000
+ 35 0.46014 0.46014 0.00000 0.46244 0.46244 0.00000
+ 36 0.46068 0.46068 0.00000 0.46855 0.46855 0.00000
+ 37 0.48105 0.48105 0.00000 0.48384 0.48384 0.00000
+ 38 0.49530 0.49530 0.00000 0.49893 0.49893 0.00000
+ 39 0.50804 0.50804 0.00000 0.51847 0.51847 0.00000
+ 40 0.51199 0.51199 0.00000 0.54252 0.54252 0.00000
+ 41 0.57899 0.57899 0.00000 0.57993 0.57993 0.00000
+ 42 0.59908 0.59908 0.00000 0.60212 0.60212 0.00000
+ 43 0.62240 0.62240 0.00000 0.64895 0.64895 0.00000
+ 44 0.67909 0.67909 0.00000 0.69134 0.69134 0.00000
+ 45 0.75941 0.75941 0.00000 0.76375 0.76375 0.00000
+ 46 0.76355 0.76355 0.00000 0.76928 0.76928 0.00000
+ 47 0.78233 0.78233 0.00000 0.78520 0.78520 0.00000
+ ========================================================================================
+
+----------------------------------------
+Band gap information
+----------------------------------------
+Number of valence electrons 29
+Valence band index 14
+Valence band spin index 2
+Conduction band index 15
+Conduction band spin index 2
+Top of valence band (a.u.) -0.247
+Bottom of conduction band (a.u.) -0.156
+Band gap (a.u.) 0.091
+Band gap (eV) 2.481
+Band gap (kcal/mol) 57.204
+
+
+
+
+ ===================================
+ B A N D E N E R G Y R A N G E S
+ ===================================
+
+ The energies below are in Hartree.
+ ========================================================================================
+ band min(up) max(up) occup(up) min(dn) max(dn) occup(dn)
+ ========================================================================================
+ 1 -0.80212 -0.80212 1.00000 -0.79723 -0.79723 1.00000
+ 2 -0.70208 -0.70208 1.00000 -0.69961 -0.69961 1.00000
+ 3 -0.69759 -0.69759 1.00000 -0.68849 -0.68849 1.00000
+ 4 -0.56558 -0.56558 1.00000 -0.56276 -0.56276 1.00000
+ 5 -0.56344 -0.56344 1.00000 -0.55441 -0.55441 1.00000
+ 6 -0.48540 -0.48540 1.00000 -0.48115 -0.48115 1.00000
+ 7 -0.42655 -0.42655 1.00000 -0.42129 -0.42129 1.00000
+ 8 -0.42564 -0.42564 1.00000 -0.42052 -0.42052 1.00000
+ 9 -0.39625 -0.39625 1.00000 -0.39432 -0.39432 1.00000
+ 10 -0.36873 -0.36873 1.00000 -0.36016 -0.36016 1.00000
+ 11 -0.34959 -0.34959 1.00000 -0.34651 -0.34651 1.00000
+ 12 -0.32469 -0.32469 1.00000 -0.32038 -0.32038 1.00000
+ 13 -0.25630 -0.25630 1.00000 -0.25289 -0.25289 1.00000
+ 14 -0.25281 -0.25281 1.00000 -0.24730 -0.24730 1.00000
+ 15 -0.24812 -0.24812 1.00000 -0.15614 -0.15614 0.00000
+ 16 -0.07121 -0.07121 0.00000 -0.06360 -0.06360 0.00000
+ 17 -0.06320 -0.06320 0.00000 -0.05913 -0.05913 0.00000
+ 18 -0.00089 -0.00089 0.00000 0.00112 0.00112 0.00000
+ 19 0.06307 0.06307 0.00000 0.06533 0.06533 0.00000
+ 20 0.07547 0.07547 0.00000 0.08254 0.08254 0.00000
+ 21 0.10577 0.10577 0.00000 0.10693 0.10693 0.00000
+ 22 0.13597 0.13597 0.00000 0.13903 0.13903 0.00000
+ 23 0.15736 0.15736 0.00000 0.15982 0.15982 0.00000
+ 24 0.19826 0.19826 0.00000 0.20651 0.20651 0.00000
+ 25 0.25412 0.25412 0.00000 0.26046 0.26046 0.00000
+ 26 0.26347 0.26347 0.00000 0.26951 0.26951 0.00000
+ 27 0.27633 0.27633 0.00000 0.28672 0.28672 0.00000
+ 28 0.31048 0.31048 0.00000 0.31920 0.31920 0.00000
+ 29 0.34796 0.34796 0.00000 0.35162 0.35162 0.00000
+ 30 0.38011 0.38011 0.00000 0.38110 0.38110 0.00000
+ 31 0.40875 0.40875 0.00000 0.41867 0.41867 0.00000
+ 32 0.43806 0.43806 0.00000 0.44281 0.44281 0.00000
+ 33 0.45138 0.45138 0.00000 0.45582 0.45582 0.00000
+ 34 0.45680 0.45680 0.00000 0.46196 0.46196 0.00000
+ 35 0.46014 0.46014 0.00000 0.46244 0.46244 0.00000
+ 36 0.46068 0.46068 0.00000 0.46855 0.46855 0.00000
+ 37 0.48105 0.48105 0.00000 0.48384 0.48384 0.00000
+ 38 0.49530 0.49530 0.00000 0.49893 0.49893 0.00000
+ 39 0.50804 0.50804 0.00000 0.51847 0.51847 0.00000
+ 40 0.51199 0.51199 0.00000 0.54252 0.54252 0.00000
+ 41 0.57899 0.57899 0.00000 0.57993 0.57993 0.00000
+ 42 0.59908 0.59908 0.00000 0.60212 0.60212 0.00000
+ 43 0.62240 0.62240 0.00000 0.64895 0.64895 0.00000
+ 44 0.67909 0.67909 0.00000 0.69134 0.69134 0.00000
+ ========================================================================================
+
+
+
+ =============================
+ E N E R G Y A N A L Y S I S
+ =============================
+
+ Formation energy w.r.t. spherically-symmetric spin-restricted atoms
+
+ (a.u.) (eV) (kCal/mol)
+ --------------------------------------------------------------------------------------------------
+
+ Kinetic 2.26847117 61.7282 1423.49
+ XC -2.24219091 -61.0131 -1407.00
+ Electrostatic -1.97360120 -53.7044 -1238.45
+ V(atomic)*def -0.78081701 -21.2471 -489.97
+ V(def)*def 0.21090974 5.7391 132.35
+ Dispersion -0.01095189 -0.2980 -6.87
+ --------------------------------------------------------------------------------------------------
+
+ Final bond energy (PBE) -2.52818009 -68.7953 -1586.46
+
+ Fit error correction used (Vdef*err) -0.00002254 -0.0006 -0.01
+
+ ==================================================================================================
+
+
+
+ ==========================
+ D I P O L E M O M E N T
+ ==========================
+
+ ==================================================
+ direction dipole (a.u.) dipole (Debye)
+ ==================================================
+ z 0.335261 0.852150
+ ==================================================
+
+
+
+ Form Factors not computed: only 1 k-point.
+ min. nr. of func/process 13
+ noper 1
+ nfunc 109
+ nprocsThisNode 8
+ nfuncThisProcess 14
+ safeMaxFuncSliceSize 14
+ requestedMaxFuncSliceSize 128
+ actual maxFuncSliceSize 14
+ numSlices 1
+ storeCoopPerBasPair F
+ nEnergies 1
+ Nr. of bands used for DOS: 41
+ nband_dosplot 41
+ bandSliceSize 21
+ num band slices 2
+
+
+
+ =======================================
+ M U L L I K E N P O P U L A T I O N S
+ =======================================
+
+
+ BASISFUNCTION Q
+ --------------------------------
+ 1/C/NO/2s 0.670 0.672
+ 1/C/NO/2p_y 0.208 0.211
+ 1/C/NO/2p_z 0.364 0.382
+ 1/C/NO/2p_x 0.358 0.376
+ 1/C/STO1.98/2s -0.000 -0.000
+ 1/C/STO2.2/2p_y 0.204 0.203
+ 1/C/STO2.2/2p_z 0.106 0.105
+ 1/C/STO2.2/2p_x 0.112 0.109
+ 1/C/STO2.2/3d_xy 0.007 0.007
+ 1/C/STO2.2/3d_yz 0.007 0.007
+ 1/C/STO2.2/3d_z2 0.004 0.004
+ 1/C/STO2.2/3d_xz 0.005 0.005
+ 1/C/STO2.2/3d_x2-y2 0.008 0.008
+ -------------
+ Charge on atom 2.053 2.090
+
+ 2/C/NO/2s 0.677 0.670
+ 2/C/NO/2p_y 0.286 0.285
+ 2/C/NO/2p_z 0.332 0.309
+ 2/C/NO/2p_x 0.347 0.325
+ 2/C/STO1.98/2s -0.001 -0.001
+ 2/C/STO2.2/2p_y 0.176 0.175
+ 2/C/STO2.2/2p_z 0.127 0.127
+ 2/C/STO2.2/2p_x 0.120 0.120
+ 2/C/STO2.2/3d_xy 0.008 0.007
+ 2/C/STO2.2/3d_yz 0.008 0.008
+ 2/C/STO2.2/3d_z2 0.006 0.006
+ 2/C/STO2.2/3d_xz 0.004 0.004
+ 2/C/STO2.2/3d_x2-y2 0.006 0.006
+ -------------
+ Charge on atom 2.094 2.042
+
+ 3/C/NO/2s 0.677 0.671
+ 3/C/NO/2p_y 0.303 0.303
+ 3/C/NO/2p_z 0.332 0.308
+ 3/C/NO/2p_x 0.331 0.309
+ 3/C/STO1.98/2s -0.001 -0.001
+ 3/C/STO2.2/2p_y 0.169 0.168
+ 3/C/STO2.2/2p_z 0.127 0.128
+ 3/C/STO2.2/2p_x 0.126 0.127
+ 3/C/STO2.2/3d_xy 0.006 0.006
+ 3/C/STO2.2/3d_yz 0.007 0.007
+ 3/C/STO2.2/3d_z2 0.006 0.006
+ 3/C/STO2.2/3d_xz 0.005 0.005
+ 3/C/STO2.2/3d_x2-y2 0.008 0.007
+ -------------
+ Charge on atom 2.096 2.043
+
+ 4/C/NO/2s 0.666 0.671
+ 4/C/NO/2p_y 0.284 0.304
+ 4/C/NO/2p_z 0.314 0.352
+ 4/C/NO/2p_x 0.334 0.370
+ 4/C/STO1.98/2s 0.004 0.001
+ 4/C/STO2.2/2p_y 0.175 0.160
+ 4/C/STO2.2/2p_z 0.128 0.112
+ 4/C/STO2.2/2p_x 0.121 0.110
+ 4/C/STO2.2/3d_xy 0.009 0.007
+ 4/C/STO2.2/3d_yz 0.008 0.007
+ 4/C/STO2.2/3d_z2 0.007 0.005
+ 4/C/STO2.2/3d_xz 0.005 0.003
+ 4/C/STO2.2/3d_x2-y2 0.006 0.004
+ -------------
+ Charge on atom 2.062 2.106
+
+ 5/C/NO/2s 0.795 0.595
+ 5/C/NO/2p_y 0.246 0.211
+ 5/C/NO/2p_z 0.604 0.233
+ 5/C/NO/2p_x 0.596 0.203
+ 5/C/STO1.98/2s 0.002 0.011
+ 5/C/STO2.2/2p_y 0.191 0.196
+ 5/C/STO2.2/2p_z 0.046 0.045
+ 5/C/STO2.2/2p_x 0.045 0.044
+ 5/C/STO2.2/3d_xy 0.006 0.007
+ 5/C/STO2.2/3d_yz 0.007 0.008
+ 5/C/STO2.2/3d_z2 0.004 0.006
+ 5/C/STO2.2/3d_xz 0.003 0.003
+ 5/C/STO2.2/3d_x2-y2 0.007 0.007
+ -------------
+ Charge on atom 2.550 1.568
+
+ 6/C/NO/2s 0.666 0.671
+ 6/C/NO/2p_y 0.305 0.320
+ 6/C/NO/2p_z 0.313 0.351
+ 6/C/NO/2p_x 0.317 0.357
+ 6/C/STO1.98/2s 0.004 0.001
+ 6/C/STO2.2/2p_y 0.166 0.156
+ 6/C/STO2.2/2p_z 0.130 0.112
+ 6/C/STO2.2/2p_x 0.127 0.113
+ 6/C/STO2.2/3d_xy 0.007 0.006
+ 6/C/STO2.2/3d_yz 0.007 0.006
+ 6/C/STO2.2/3d_z2 0.007 0.006
+ 6/C/STO2.2/3d_xz 0.006 0.003
+ 6/C/STO2.2/3d_x2-y2 0.008 0.005
+ -------------
+ Charge on atom 2.063 2.107
+
+ 7/H/NO/1s -0.050 -0.052
+ 7/H/STO1.28/1s 0.444 0.434
+ 7/H/STO1.25/2p_y 0.001 0.001
+ 7/H/STO1.25/2p_z 0.006 0.007
+ 7/H/STO1.25/2p_x 0.006 0.006
+ -------------
+ Charge on atom 0.408 0.396
+
+ 8/H/NO/1s -0.021 -0.021
+ 8/H/STO1.28/1s 0.426 0.422
+ 8/H/STO1.25/2p_y 0.001 0.001
+ 8/H/STO1.25/2p_z 0.007 0.007
+ 8/H/STO1.25/2p_x 0.008 0.007
+ -------------
+ Charge on atom 0.421 0.416
+
+ 9/H/NO/1s -0.006 -0.016
+ 9/H/STO1.28/1s 0.415 0.419
+ 9/H/STO1.25/2p_y 0.006 0.006
+ 9/H/STO1.25/2p_z 0.005 0.005
+ 9/H/STO1.25/2p_x 0.005 0.005
+ -------------
+ Charge on atom 0.424 0.420
+
+ 10/H/NO/1s -0.018 -0.017
+ 10/H/STO1.28/1s 0.424 0.419
+ 10/H/STO1.25/2p_y 0.002 0.002
+ 10/H/STO1.25/2p_z 0.007 0.007
+ 10/H/STO1.25/2p_x 0.007 0.007
+ -------------
+ Charge on atom 0.423 0.417
+
+ 11/H/NO/1s -0.052 -0.055
+ 11/H/STO1.28/1s 0.446 0.436
+ 11/H/STO1.25/2p_y 0.000 0.000
+ 11/H/STO1.25/2p_z 0.007 0.007
+ 11/H/STO1.25/2p_x 0.006 0.007
+ -------------
+ Charge on atom 0.406 0.395
+
+ Total charge 15.000 14.000
+
+
+ ATOM/ATOM OVERLAP MATRIX
+ (OFF-DIAGONAL ELEMENTS HALF OF OVERLAP POPULATION)
+ (order of atoms as on input)
+
+ ** SPIN 1
+ ATOM CORE 1 2 3 4 5 6 7 8 9
+ -------------------------------------------------------------------------------
+ 0)
+ 1 : 0.0101
+ 1)
+ 1 : -0.0015 1.5061
+ 2)
+ 1 : -0.0016 0.2677 1.5666
+ 3)
+ 1 : -0.0016 0.2694 -0.0507 1.5670
+ 4)
+ 1 : -0.0018 -0.0561 -0.0271 0.2604 1.5139
+ 5)
+ 1 : -0.0025 -0.0230 -0.0586 -0.0578 0.2603 2.2386
+ 6)
+ 1 : -0.0018 -0.0559 0.2612 -0.0268 -0.0598 0.2615 1.5142
+ 7)
+ 1 : 0.0001 0.0035 -0.0015 -0.0329 0.1967 -0.0354 0.0040 0.2810
+ 8)
+ 1 : 0.0001 -0.0315 0.0055 0.1983 -0.0319 0.0045 -0.0018 -0.0079 0.2921
+ 9)
+ 1 : 0.0002 0.2021 -0.0344 -0.0340 0.0050 -0.0063 0.0049 0.0002 -0.0078 0.3015
+ 10)
+ 1 : 0.0001 -0.0313 0.2008 0.0057 -0.0020 0.0041 -0.0314 0.0012 -0.0009 -0.0072
+ 11 : 0.2913
+ 11)
+ 1 : 0.0001 0.0037 -0.0338 -0.0015 0.0041 -0.0350 0.1949 -0.0015 0.0020 0.0001
+ 11 : -0.0079 0.2810
+
+ ** SPIN 2
+ ATOM CORE 1 2 3 4 5 6 7 8 9
+ -------------------------------------------------------------------------------
+ 0)
+ 1 : 0.0095
+ 1)
+ 1 : -0.0015 1.5472
+ 2)
+ 1 : -0.0017 0.2672 1.4871
+ 3)
+ 1 : -0.0017 0.2690 -0.0557 1.4871
+ 4)
+ 1 : -0.0018 -0.0603 -0.0267 0.2620 1.5523
+ 5)
+ 1 : -0.0017 -0.0194 -0.0368 -0.0363 0.2804 1.1530
+ 6)
+ 1 : -0.0018 -0.0600 0.2629 -0.0263 -0.0607 0.2811 1.5523
+ 7)
+ 1 : 0.0002 0.0037 -0.0009 -0.0276 0.1875 -0.0288 0.0038 0.2670
+ 8)
+ 1 : 0.0001 -0.0313 0.0056 0.1983 -0.0330 0.0029 -0.0019 -0.0086 0.2891
+ 9)
+ 1 : 0.0001 0.2024 -0.0308 -0.0304 0.0044 -0.0009 0.0043 0.0005 -0.0062 0.2818
+ 10)
+ 1 : 0.0001 -0.0311 0.2005 0.0056 -0.0020 0.0027 -0.0325 0.0012 -0.0014 -0.0058
+ 11 : 0.2886
+ 11)
+ 1 : 0.0002 0.0038 -0.0283 -0.0007 0.0038 -0.0282 0.1857 -0.0020 0.0020 0.0004
+ 11 : -0.0085 0.2666
+
+
+
+ ======================
+ Atomic Charge Analysis
+ ======================
+
+ Deformation charges with respect to neutral atoms.
+
+ ----------------------------------------------------------
+ Atom Hirshfeld Voronoi CM5 Mulliken
+ ----------------------------------------------------------
+ 1 C -0.048 -0.055 -0.103 -0.143
+ 2 C -0.046 -0.050 -0.100 -0.137
+ 3 C -0.046 -0.051 -0.100 -0.139
+ 4 C -0.057 -0.052 -0.108 -0.168
+ 5 C 0.000 -0.023 -0.007 -0.118
+ 6 C -0.057 -0.053 -0.108 -0.170
+ 7 H 0.048 0.053 0.102 0.196
+ 8 H 0.053 0.059 0.107 0.164
+ 9 H 0.052 0.058 0.106 0.156
+ 10 H 0.053 0.058 0.108 0.160
+ 11 H 0.048 0.055 0.102 0.199
+ ----------------------------------------------------------
+ Total: 0.000 -0.000 0.000 -0.000
+ ----------------------------------------------------------
+
+
+
+
+ ============================================
+ Atomic Charge Analysis (Spin Up - Spin Down)
+ ============================================
+
+ ----------------------------------------------------------
+ Atom Hirshfeld Voronoi CM5 Mulliken
+ ----------------------------------------------------------
+ 1 C 0.018 0.026 0.018 0.036
+ 2 C -0.036 -0.040 -0.036 -0.052
+ 3 C -0.036 -0.040 -0.036 -0.052
+ 4 C -0.048 -0.007 -0.048 0.044
+ 5 C -0.808 -0.883 -0.808 -0.982
+ 6 C -0.048 -0.008 -0.048 0.044
+ 7 H -0.013 -0.014 -0.013 -0.012
+ 8 H -0.007 -0.010 -0.007 -0.005
+ 9 H -0.001 -0.000 -0.001 -0.004
+ 10 H -0.007 -0.010 -0.007 -0.005
+ 11 H -0.013 -0.014 -0.013 -0.012
+ ----------------------------------------------------------
+ Total: -1.000 -1.000 -1.000 -1.000
+ ----------------------------------------------------------
+
+ WARNING: matrix written, but never read. Matrix name: S(C/C)**-1
+
+
+ =====================
+ CALCULATION RESULTS
+ =====================
+
+Energy (hartree) -2.52818009
+
+
+
+ =================
+ Timing Statistics
+ =================
+
+ Total Used : CPU= 315.75 System= 5.87 Elapsed= 329.00
+
+ Calls Section ( Mean, Percentage )
+ ---------------------------------------------------------------------------------------------------
+ 3 >< ................ 0.78 0.74 0.10 5.06 1.07 0.97
+ 1 GETINP ................ 0.30 0.10 0.14 2.39 3.32 1.01
+ 20 EIGSYS ................ 15.66 99.16 0.27 92.55 16.12 98.02
+
+AMS application finished. Exiting.
+ NORMAL TERMINATION
+ Total cpu time: 317.30
+ Total system time: 6.29
+ Total elapsed time: 331.11
\ No newline at end of file
diff --git a/tests/test_parsing.py b/tests/test_parsing.py
index 286acb24d4afceedf6478e552d719a1de7e930b1..1b80d7e6c2034365c9920f1e67a2e1eb1c38f92a 100644
--- a/tests/test_parsing.py
+++ b/tests/test_parsing.py
@@ -39,13 +39,14 @@ parser_examples = [
('parsers/nwchem', 'tests/data/parsers/nwchem/single_point/output.out'),
('parsers/bigdft', 'tests/data/parsers/bigdft/n2_output.out'),
('parsers/wien2k', 'tests/data/parsers/wien2k/AlN/AlN_ZB.scf'),
+ ('parsers/band', 'tests/data/parsers/band_adf.out')
]
faulty_unknown_one_d_matid_example = [
('parsers/template', 'tests/data/normalizers/no_sim_cell_boolean_positions.json')
]
-correct_num_output_files = 16
+correct_num_output_files = 17
class TestLocalBackend(object):