crysna 0.0.4
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- checksums.yaml +7 -0
- data/.document +5 -0
- data/CHANGES +24 -0
- data/Gemfile +26 -0
- data/Gemfile.lock +91 -0
- data/LICENSE.txt +20 -0
- data/README.rdoc +19 -0
- data/Rakefile +53 -0
- data/VERSION +1 -0
- data/bin/checkmodel +66 -0
- data/bin/collectcell +92 -0
- data/bin/fitframe +68 -0
- data/bin/occupiedpolyhedralsite +96 -0
- data/bin/occupiedscattersite +77 -0
- data/bin/site2poscar +66 -0
- data/bin/site2pov +30 -0
- data/bin/sitecombination +69 -0
- data/bin/sitemigration +80 -0
- data/bin/sitemigrationdistance +87 -0
- data/bin/siteoperation +109 -0
- data/bin/sitesingle +36 -0
- data/bin/siteuniq +32 -0
- data/bin/symidsite +65 -0
- data/bin/transitcell +46 -0
- data/crysna.gemspec +219 -0
- data/lib/crysna.rb +26 -0
- data/lib/crysna/atom.rb +97 -0
- data/lib/crysna/cell.rb +314 -0
- data/lib/crysna/frameatom.rb +13 -0
- data/lib/crysna/frameinterstitialcell.rb +309 -0
- data/lib/crysna/interstitialatom.rb +13 -0
- data/lib/crysna/modelstructure.rb +333 -0
- data/lib/crysna/optionmanager.rb +177 -0
- data/lib/crysna/site.rb +35 -0
- data/lib/crysna/siteconfiguration.rb +26 -0
- data/lib/crysna/sitenamelabeledcell.rb +220 -0
- data/lib/crysna/siteoperation.rb +56 -0
- data/lib/crysna/sitewithposition.rb +24 -0
- data/lib/crysna/transitionfinder.rb +448 -0
- data/lib/crysna/transitionfinder/cell.rb +144 -0
- data/lib/crysna/transitionfinder/cellmanager.rb +129 -0
- data/lib/crysna/transitionfinder/edge.rb +54 -0
- data/test/.gitignore +1 -0
- data/test/cell_orig/POSCAR +17 -0
- data/test/cell_orig/model.yaml +122 -0
- data/test/collectcells/.gitignore +2 -0
- data/test/collectcells/model.yaml +154 -0
- data/test/collectcells/nooutcar/minexpconfiguration.yaml +22 -0
- data/test/collectcells/normal-higher/OUTCAR +2406 -0
- data/test/collectcells/normal-higher/minexpconfiguration.yaml +22 -0
- data/test/collectcells/normal-lower/OUTCAR +2406 -0
- data/test/collectcells/normal-lower/minexpconfiguration.yaml +22 -0
- data/test/collectcells/normal/OUTCAR +2406 -0
- data/test/collectcells/normal/minexpconfiguration.yaml +22 -0
- data/test/collectcells/normalB/OUTCAR +2406 -0
- data/test/collectcells/normalB/minexpconfiguration.yaml +22 -0
- data/test/collectcells/unfinished/OUTCAR +40702 -0
- data/test/collectcells/unfinished/minexpconfiguration.yaml +22 -0
- data/test/collectcells/unidentified/OUTCAR +3541 -0
- data/test/collectcells/unidentified/minexpconfiguration.yaml +2 -0
- data/test/fitmodelstructure/.gitignore +1 -0
- data/test/fitmodelstructure/AgI/CONTCAR +17 -0
- data/test/fitmodelstructure/AgI/fitmodelstructure.log +1161 -0
- data/test/fitmodelstructure/AgI/model.yaml +45 -0
- data/test/fitmodelstructure/normal/CONTCAR +17 -0
- data/test/fitmodelstructure/normal/fitmodelstructure.log +5063 -0
- data/test/fitmodelstructure/normal/model.yaml +122 -0
- data/test/fitmodelstructure/unidentified/CONTCAR +44 -0
- data/test/fitmodelstructure/unidentified/fitmodelstructure.log +8833 -0
- data/test/fitmodelstructure/unidentified/model.yaml +154 -0
- data/test/helper.rb +17 -0
- data/test/identifypolyhedralsites/.gitignore +1 -0
- data/test/identifypolyhedralsites/identifyatomsites.log +333 -0
- data/test/identifypolyhedralsites/normal/fitmodelstructure.yaml +60 -0
- data/test/identifypolyhedralsites/normal/model.yaml +122 -0
- data/test/identifypolyhedralsites/unidentified/fitmodelstructure.yaml +2 -0
- data/test/identifypolyhedralsites/unidentified/model.yaml +154 -0
- data/test/identifypolyhedralsites/volumemismatch/fitmodelstructure.yaml +101 -0
- data/test/identifypolyhedralsites/volumemismatch/model.yaml +154 -0
- data/test/identifyscattersites/CONTCAR +17 -0
- data/test/identifyscattersites/POSCAR +12 -0
- data/test/identifyscattersites/fitmodelstructure.log +1 -0
- data/test/identifyscattersites/fitmodelstructure.yaml +0 -0
- data/test/identifyscattersites/identifyscattersites.yaml +5 -0
- data/test/identifyscattersites/model.yaml +45 -0
- data/test/minexpconfiguration/.gitignore +1 -0
- data/test/minexpconfiguration/collective/AgI/.gitignore +2 -0
- data/test/minexpconfiguration/collective/AgI/siteoperations.yaml +51265 -0
- data/test/minexpconfiguration/collective/AgI/sitesingle.yaml +15 -0
- data/test/minexpconfiguration/collective/AgI/test.sh +2 -0
- data/test/minexpconfiguration/normal/identifysites.yaml +22 -0
- data/test/minexpconfiguration/normal/minexpconfiguration.log +0 -0
- data/test/minexpconfiguration/normal/siteoperations.yaml +1793 -0
- data/test/minexpconfiguration/unidentified/identifysites.yaml +2 -0
- data/test/minexpconfiguration/unidentified/siteoperations.yaml +1793 -0
- data/test/sitecombination/initsites.yaml +7 -0
- data/test/sitecombination/initsites_test2.yaml +8 -0
- data/test/sitecombination/sitecombination.yaml +29 -0
- data/test/siteconfiguration/elements-sitenames.yaml +2 -0
- data/test/siteconfiguration/latticeaxes.yaml +3 -0
- data/test/siteconfiguration/sitenames-coordinates.yaml +4 -0
- data/test/sitemigrationsdistance/model.yaml +45 -0
- data/test/siteoperations/.gitignore +2 -0
- data/test/siteoperations/model.yaml +43 -0
- data/test/siteoperations/symmetryoperations.yaml +1441 -0
- data/test/sitesingle/.gitignore +1 -0
- data/test/sitesingle/sitecombination.yaml +29 -0
- data/test/siteuniq/minexpconfiguration.yaml +15 -0
- data/test/siteuniq/siteuniq.yaml +8 -0
- data/test/test_atom.rb +206 -0
- data/test/test_cell.rb +604 -0
- data/test/test_commands.rb +340 -0
- data/test/test_crystana.rb +7 -0
- data/test/test_frameatom.rb +22 -0
- data/test/test_frameinterstitialcell.rb +939 -0
- data/test/test_interstitialatom.rb +22 -0
- data/test/test_modelstructure.rb +807 -0
- data/test/test_optionmanager.rb +172 -0
- data/test/test_site.rb +40 -0
- data/test/test_siteconfiguration.rb +29 -0
- data/test/test_sitenamelabeledcell.rb +528 -0
- data/test/test_siteoperation.rb +79 -0
- data/test/test_sitewithposition.rb +20 -0
- data/test/test_transitionfinder.rb +432 -0
- data/test/transitcell/.gitignore +2 -0
- data/test/transitcell/collectcells.yaml +51 -0
- data/test/transitcell/sitemigrations.yaml +8 -0
- data/test/transitcell/siteoperations.yaml +17 -0
- data/test/transitcell/transitcell.log +1342 -0
- data/test/transitionfinder/collectcells.yaml +81 -0
- data/test/transitionfinder/sitemigrations.yaml +33 -0
- data/test/transitionfinder/siteoperations.yaml +16 -0
- data/test/transitionfinder/test_cell.rb +287 -0
- data/test/transitionfinder/test_cellmanager.rb +185 -0
- data/test/transitionfinder/test_edge.rb +49 -0
- data/test/uniquesitesgenerator/elements-sitenames.yaml +1 -0
- data/test/uniquesitesgenerator/siteoperations.yaml +9 -0
- metadata +406 -0
@@ -0,0 +1,2406 @@
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vasp.4.6.31 08Feb07 complex
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executed on LinuxIFC date 2011.01.01 22:37:06
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running on 1 nodes
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distr: one band on 1 nodes, 1 groups
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--------------------------------------------------------------------------------------------------------
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INCAR:
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POTCAR: PAW_PBE Li_sv 23Jan2001
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POTCAR: PAW_PBE Ge_d 06Sep2000
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POTCAR: PAW_PBE O_s 07Sep2000
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POTCAR: PAW_PBE Li_sv 23Jan2001
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VRHFIN =Li: 1s2s2p
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LEXCH = PE
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EATOM = 202.7858 eV, 14.9043 Ry
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TITEL = PAW_PBE Li_sv 23Jan2001
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LULTRA = F use ultrasoft PP ?
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IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
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RPACOR = .000 partial core radius
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POMASS = 7.010; ZVAL = 3.000 mass and valenz
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RCORE = 2.050 outmost cutoff radius
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RWIGS = 2.050; RWIGS = 1.085 wigner-seitz radius (au A)
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ENMAX = 271.649; ENMIN = 203.737 eV
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ICORE = 2 local potential
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LCOR = T correct aug charges
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LPAW = T paw PP
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EAUG = 428.394
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RMAX = 2.797 core radius for proj-oper
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RAUG = 1.300 factor for augmentation sphere
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RDEP = 2.094 radius for radial grids
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RDEPT = 1.550 core radius for aug-charge
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QCUT = -4.468; QGAM = 8.937 optimization parameters
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Description
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l E TYP RCUT TYP RCUT
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0 .000 23 1.550
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0 .000 23 2.050
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0 .000 23 1.550
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0 .000 23 2.050
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1 -.200 23 2.050
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1 1.500 23 2.050
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2 .000 7 1.550
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local pseudopotential read in
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atomic valenz-charges read in
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non local Contribution for L= 0 read in
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real space projection operators read in
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non local Contribution for L= 0 read in
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real space projection operators read in
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non local Contribution for L= 1 read in
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real space projection operators read in
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non local Contribution for L= 1 read in
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real space projection operators read in
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PAW grid and wavefunctions read in
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number of l-projection operators is LMAX = 4
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number of lm-projection operators is LMMAX = 8
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POTCAR: PAW_PBE Ge_d 06Sep2000
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VRHFIN =Ge: 3d4s4p
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LEXCH = PE
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EATOM = 2596.4246 eV, 190.8318 Ry
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TITEL = PAW_PBE Ge_d 06Sep2000
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LULTRA = F use ultrasoft PP ?
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IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
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RPACOR = 2.000 partial core radius
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POMASS = 72.610; ZVAL = 14.000 mass and valenz
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RCORE = 2.300 outmost cutoff radius
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RWIGS = 2.300; RWIGS = 1.217 wigner-seitz radius (au A)
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ENMAX = 287.568; ENMIN = 215.676 eV
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ICORE = 3 local potential
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LCOR = T correct aug charges
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LPAW = T paw PP
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EAUG = 531.356
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DEXC = .000
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RMAX = 2.719 core radius for proj-oper
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RAUG = 1.300 factor for augmentation sphere
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RDEP = 2.318 radius for radial grids
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QCUT = -4.597; QGAM = 9.195 optimization parameters
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Description
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l E TYP RCUT TYP RCUT
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2 .000 23 2.300
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2 -.100 23 2.300
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0 .000 23 2.300
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0 .000 23 2.300
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1 .000 23 2.300
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1 .000 23 2.300
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3 -.100 7 2.300
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local pseudopotential read in
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partial core-charges read in
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atomic valenz-charges read in
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non local Contribution for L= 2 read in
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real space projection operators read in
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non local Contribution for L= 2 read in
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real space projection operators read in
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non local Contribution for L= 0 read in
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real space projection operators read in
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non local Contribution for L= 0 read in
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real space projection operators read in
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non local Contribution for L= 1 read in
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real space projection operators read in
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non local Contribution for L= 1 read in
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real space projection operators read in
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PAW grid and wavefunctions read in
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number of l-projection operators is LMAX = 6
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number of lm-projection operators is LMMAX = 18
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POTCAR: PAW_PBE O_s 07Sep2000
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VRHFIN =O: s2p4
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LEXCH = PE
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EATOM = 432.2909 eV, 31.7725 Ry
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TITEL = PAW_PBE O_s 07Sep2000
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LULTRA = F use ultrasoft PP ?
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IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
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RPACOR = .000 partial core radius
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POMASS = 16.000; ZVAL = 6.000 mass and valenz
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RCORE = 1.850 outmost cutoff radius
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RWIGS = 1.700; RWIGS = .900 wigner-seitz radius (au A)
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ENMAX = 282.841; ENMIN = 212.131 eV
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RCLOC = .804 cutoff for local pot
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LCOR = T correct aug charges
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LPAW = T paw PP
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EAUG = 412.352
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DEXC = .000
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RMAX = 2.742 core radius for proj-oper
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RAUG = 1.300 factor for augmentation sphere
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RDEP = 1.878 radius for radial grids
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QCUT = -4.559; QGAM = 9.119 optimization parameters
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Description
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l E TYP RCUT TYP RCUT
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0 .000 23 1.500
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0 .000 23 1.500
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1 .000 23 1.850
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1 .000 23 1.850
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2 .000 7 .000
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local pseudopotential read in
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atomic valenz-charges read in
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non local Contribution for L= 0 read in
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real space projection operators read in
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non local Contribution for L= 0 read in
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real space projection operators read in
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non local Contribution for L= 1 read in
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real space projection operators read in
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non local Contribution for L= 1 read in
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real space projection operators read in
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PAW grid and wavefunctions read in
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number of l-projection operators is LMAX = 4
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number of lm-projection operators is LMMAX = 8
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Optimization of the real space projectors (new method)
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maximal supplied QI-value = 18.33
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optimisation between [QCUT,QGAM] = [ 10.08, 20.35] = [ 28.46,115.93] Ry
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Optimized for a Real-space Cutoff 1.46 Angstroem
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l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
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0 9 10.082 5.519 0.11E-04 0.58E-05 0.38E-07
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0 9 10.082 24.272 0.32E-04 0.14E-04 0.78E-07
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1 8 10.082 4.148 0.67E-04 0.93E-04 0.48E-06
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1 8 10.082 11.750 0.17E-03 0.18E-03 0.62E-06
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Optimization of the real space projectors (new method)
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maximal supplied QI-value = 16.25
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optimisation between [QCUT,QGAM] = [ 10.24, 20.48] = [ 29.35,117.42] Ry
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Optimized for a Real-space Cutoff 1.42 Angstroem
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l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
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2 8 10.239 7.571 0.73E-05 0.57E-04 0.37E-07
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2 8 10.239 11.902 0.39E-04 0.17E-03 0.13E-06
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0 9 10.239 8.658 0.23E-04 0.96E-05 0.17E-07
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0 9 10.239 33.057 0.47E-04 0.88E-04 0.66E-07
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1 8 10.239 5.901 0.28E-04 0.74E-05 0.49E-07
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1 8 10.239 27.336 0.20E-03 0.20E-03 0.76E-07
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Optimization of the real space projectors (new method)
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maximal supplied QI-value = 20.41
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optimisation between [QCUT,QGAM] = [ 10.20, 20.41] = [ 29.16,116.64] Ry
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Optimized for a Real-space Cutoff 1.51 Angstroem
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l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
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0 9 10.205 3.225 0.12E-04 0.14E-04 0.89E-07
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0 9 10.205 31.433 0.16E-03 0.17E-03 0.10E-06
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1 9 10.205 3.918 0.34E-05 0.24E-04 0.15E-06
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1 9 10.205 28.387 0.77E-05 0.81E-04 0.30E-06
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PAW_PBE Li_sv 23Jan2001 :
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energy of atom 1 EATOM= -202.7858
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kinetic energy error for atom= 0.0051 (will be added to EATOM!!)
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PAW_PBE Ge_d 06Sep2000 :
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energy of atom 2 EATOM=-2596.4246
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kinetic energy error for atom= 0.0087 (will be added to EATOM!!)
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PAW_PBE O_s 07Sep2000 :
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energy of atom 3 EATOM= -432.2909
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kinetic energy error for atom= 0.0164 (will be added to EATOM!!)
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EXHCAR: internal setup
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exchange correlation table for LEXCH = 8
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RHO(1)= 0.500 N(1) = 2000
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RHO(2)= 100.500 N(2) = 4000
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POSCAR: POSCAR of Li3Zn05GeO4
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positions in direct lattice
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velocities in cartesian coordinates
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--------------------------------------------------------------------------------------------------------
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ion position nearest neighbor table
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1 0.248 0.687 0.489- 15 1.94 18 1.94 16 2.03 12 2.15 7 2.45
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2 0.752 0.687 0.489- 15 1.94 18 1.94 17 2.03 13 2.15 8 2.45
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3 0.000 0.154 0.332- 18 1.93 17 1.98 16 1.98 11 2.12 4 2.57 5 2.57 9 2.58
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4 0.287 0.370 0.089- 16 1.86 12 2.01 7 2.02 14 2.17 11 2.31 3 2.57
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5 0.713 0.370 0.089- 17 1.86 13 2.01 8 2.02 14 2.17 11 2.31 3 2.57
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+
6 0.500 0.842 0.984- 14 2.02 13 2.09 12 2.09 15 2.19
|
224
|
+
7 0.193 0.321 0.744- 16 1.86 11 1.92 12 1.95 4 2.02 14 2.16 1 2.45 8 2.48 10 2.52
|
225
|
+
|
226
|
+
8 0.807 0.321 0.744- 17 1.86 11 1.92 13 1.95 5 2.02 14 2.16 2 2.45 7 2.48 10 2.52
|
227
|
+
|
228
|
+
9 0.000 0.812 0.997- 18 1.78 13 1.79 12 1.79 11 1.83 3 2.58
|
229
|
+
10 0.500 0.150 0.510- 15 1.75 16 1.80 17 1.80 14 1.83 8 2.52 7 2.52
|
230
|
+
11 0.000 0.151 0.950- 9 1.83 7 1.92 8 1.92 3 2.12 5 2.31 4 2.31
|
231
|
+
12 0.226 0.661 0.874- 9 1.79 7 1.95 4 2.01 6 2.09 1 2.15
|
232
|
+
13 0.774 0.661 0.874- 9 1.79 8 1.95 5 2.01 6 2.09 2 2.15
|
233
|
+
14 0.500 0.188 0.839- 10 1.83 6 2.02 8 2.16 7 2.16 4 2.17 5 2.17
|
234
|
+
15 0.500 0.850 0.379- 10 1.75 2 1.94 1 1.94 6 2.19
|
235
|
+
16 0.269 0.313 0.419- 10 1.80 4 1.86 7 1.86 3 1.98 1 2.03
|
236
|
+
17 0.731 0.313 0.419- 10 1.80 5 1.86 8 1.86 3 1.98 2 2.03
|
237
|
+
18 0.000 0.793 0.317- 9 1.78 3 1.93 1 1.94 2 1.94
|
238
|
+
|
239
|
+
LATTYP: Found a simple monoclinic cell.
|
240
|
+
ALAT = 7.6336318971
|
241
|
+
B/A-ratio = 0.8402591363
|
242
|
+
C/A-ratio = 1.5656543517
|
243
|
+
COS(beta) = -0.9460748230
|
244
|
+
|
245
|
+
Lattice vectors:
|
246
|
+
|
247
|
+
A1 = ( 0.0000000000, -5.2904125729, -5.5030782975)
|
248
|
+
A2 = ( -6.4142289445, 0.0000000000, 0.0000000000)
|
249
|
+
A3 = ( 0.0000000000, 10.6274087103, 5.4680544838)
|
250
|
+
Subroutine PRICEL returns:
|
251
|
+
Original cell was already a primitive cell.
|
252
|
+
|
253
|
+
|
254
|
+
Analysis of symmetry for initial positions (statically):
|
255
|
+
|
256
|
+
Routine SETGRP: Setting up the symmetry group for a
|
257
|
+
simple monoclinic supercell.
|
258
|
+
|
259
|
+
|
260
|
+
Subroutine GETGRP returns: Found 2 space group operations
|
261
|
+
(whereof 2 operations were pure point group operations)
|
262
|
+
out of a pool of 4 trial point group operations.
|
263
|
+
|
264
|
+
|
265
|
+
The static configuration has the point symmetry C_1h.
|
266
|
+
|
267
|
+
Analysis of symmetry for dynamics (positions and initial velocities):
|
268
|
+
|
269
|
+
Subroutine DYNSYM returns: Found 2 space group operations
|
270
|
+
(whereof 2 operations were pure point group operations)
|
271
|
+
out of a pool of 2 trial space group operations
|
272
|
+
(whereof 2 operations were pure point group operations)
|
273
|
+
and found also 1 'primitive' translations
|
274
|
+
|
275
|
+
|
276
|
+
The dynamic configuration has the point symmetry C_1h.
|
277
|
+
|
278
|
+
|
279
|
+
KPOINTS: Automatic mesh
|
280
|
+
|
281
|
+
Automatic generation of k-mesh.
|
282
|
+
|
283
|
+
Subroutine IBZKPT returns following result:
|
284
|
+
===========================================
|
285
|
+
|
286
|
+
Found 16 irreducible k-points:
|
287
|
+
|
288
|
+
Following reciprocal coordinates:
|
289
|
+
Coordinates Weight
|
290
|
+
0.125000 0.125000 0.125000 4.000000
|
291
|
+
0.375000 0.125000 0.125000 4.000000
|
292
|
+
0.125000 0.375000 0.125000 4.000000
|
293
|
+
0.375000 0.375000 0.125000 4.000000
|
294
|
+
0.125000 -0.375000 0.125000 4.000000
|
295
|
+
0.375000 -0.375000 0.125000 4.000000
|
296
|
+
0.125000 -0.125000 0.125000 4.000000
|
297
|
+
0.375000 -0.125000 0.125000 4.000000
|
298
|
+
0.125000 0.125000 0.375000 4.000000
|
299
|
+
0.375000 0.125000 0.375000 4.000000
|
300
|
+
0.125000 0.375000 0.375000 4.000000
|
301
|
+
0.375000 0.375000 0.375000 4.000000
|
302
|
+
0.125000 -0.375000 0.375000 4.000000
|
303
|
+
0.375000 -0.375000 0.375000 4.000000
|
304
|
+
0.125000 -0.125000 0.375000 4.000000
|
305
|
+
0.375000 -0.125000 0.375000 4.000000
|
306
|
+
|
307
|
+
Following cartesian coordinates:
|
308
|
+
Coordinates Weight
|
309
|
+
0.019488 0.023571 0.022769 4.000000
|
310
|
+
0.058464 0.023571 0.022769 4.000000
|
311
|
+
0.019488 0.070416 0.023163 4.000000
|
312
|
+
0.058464 0.070416 0.023163 4.000000
|
313
|
+
0.019488 -0.070120 0.021981 4.000000
|
314
|
+
0.058464 -0.070120 0.021981 4.000000
|
315
|
+
0.019488 -0.023275 0.022375 4.000000
|
316
|
+
0.058464 -0.023275 0.022375 4.000000
|
317
|
+
0.019488 0.023867 0.067913 4.000000
|
318
|
+
0.058464 0.023867 0.067913 4.000000
|
319
|
+
0.019488 0.070713 0.068308 4.000000
|
320
|
+
0.058464 0.070713 0.068308 4.000000
|
321
|
+
0.019488 -0.069824 0.067125 4.000000
|
322
|
+
0.058464 -0.069824 0.067125 4.000000
|
323
|
+
0.019488 -0.022978 0.067519 4.000000
|
324
|
+
0.058464 -0.022978 0.067519 4.000000
|
325
|
+
|
326
|
+
|
327
|
+
|
328
|
+
--------------------------------------------------------------------------------------------------------
|
329
|
+
|
330
|
+
|
331
|
+
|
332
|
+
|
333
|
+
Dimension of arrays:
|
334
|
+
k-Points NKPTS = 16 number of bands NBANDS= 60
|
335
|
+
number of dos NEDOS = 301 number of ions NIONS = 18
|
336
|
+
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
|
337
|
+
total plane-waves NPLWV = 54432
|
338
|
+
max r-space proj IRMAX = 4178 max aug-charges IRDMAX= 77442
|
339
|
+
dimension x,y,z NGX = 42 NGY = 36 NGZ = 36
|
340
|
+
dimension x,y,z NGXF= 84 NGYF= 72 NGZF= 72
|
341
|
+
support grid NGXF= 168 NGYF= 144 NGZF= 144
|
342
|
+
ions per type = 8 2 8
|
343
|
+
NGX,Y,Z is equivalent to a cutoff of 10.89, 11.21, 10.81 a.u.
|
344
|
+
NGXF,Y,Z is equivalent to a cutoff of 21.77, 22.43, 21.61 a.u.
|
345
|
+
|
346
|
+
|
347
|
+
I would recommend the setting:
|
348
|
+
dimension x,y,z NGX = 42 NGY = 35 NGZ = 36
|
349
|
+
SYSTEM = (Li4 Ge O4)2 (P1) ~ POSCAR (VASP)
|
350
|
+
POSCAR = POSCAR of Li3Zn05GeO4
|
351
|
+
|
352
|
+
Startparameter for this run:
|
353
|
+
NWRITE = 2 write-flag & timer
|
354
|
+
PREC = accura medium, high low
|
355
|
+
ISTART = 0 job : 0-new 1-cont 2-samecut
|
356
|
+
ICHARG = 2 charge: 1-file 2-atom 10-const
|
357
|
+
ISPIN = 1 spin polarized calculation?
|
358
|
+
LNONCOLLINEAR = F non collinear calculations
|
359
|
+
LSORBIT = F spin-orbit coupling
|
360
|
+
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
|
361
|
+
LASPH = F aspherical Exc in radial PAW
|
362
|
+
METAGGA= F non-selfconsistent MetaGGA calc.
|
363
|
+
|
364
|
+
Electronic Relaxation 1
|
365
|
+
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 10.46 8.70 9.03*2*pi/ulx,y,z
|
366
|
+
ENINI = 400.0 initial cutoff
|
367
|
+
ENAUG = 531.4 eV augmentation charge cutoff
|
368
|
+
NELM = 60; NELMIN= 4; NELMDL= -5 # of ELM steps
|
369
|
+
EDIFF = 0.1E-04 stopping-criterion for ELM
|
370
|
+
LREAL = T real-space projection
|
371
|
+
LCOMPAT= F compatible to vasp.4.4
|
372
|
+
LREAL_COMPAT= F compatible to vasp.4.5.1-3
|
373
|
+
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
|
374
|
+
LMAXPAW = -100 max onsite density
|
375
|
+
LMAXMIX = 2 max onsite mixed and CHGCAR
|
376
|
+
VOSKOWN= 1 Vosko Wilk Nusair interpolation
|
377
|
+
ROPT = -0.00025 -0.00025 -0.00025
|
378
|
+
Ionic relaxation
|
379
|
+
EDIFFG = -.2E-01 stopping-criterion for IOM
|
380
|
+
NSW = 100 number of steps for IOM
|
381
|
+
NBLOCK = 1; KBLOCK = 100 inner block; outer block
|
382
|
+
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
|
383
|
+
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
|
384
|
+
ISIF = 3 stress and relaxation
|
385
|
+
IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb
|
386
|
+
ISYM = 2 0-nonsym 1-usesym 2-fastsym
|
387
|
+
LCORR = T Harris-Foulkes like correction to forces
|
388
|
+
|
389
|
+
POTIM = 0.50 time-step for ionic-motion
|
390
|
+
TEIN = 0.0 initial temperature
|
391
|
+
TEBEG = 0.0; TEEND = 0.0 temperature during run
|
392
|
+
SMASS = -3.00 Nose mass-parameter (am)
|
393
|
+
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps =****** mass= -0.940E-27a.u.
|
394
|
+
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
|
395
|
+
PSTRESS= 0.0 pullay stress
|
396
|
+
|
397
|
+
Mass of Ions in am
|
398
|
+
POMASS = 7.01 72.61 16.00
|
399
|
+
Ionic Valenz
|
400
|
+
ZVAL = 3.00 14.00 6.00
|
401
|
+
Atomic Wigner-Seitz radii
|
402
|
+
RWIGS = -1.00 -1.00 -1.00
|
403
|
+
NELECT = 100.0000 total number of electrons
|
404
|
+
NUPDOWN= -1.0000 fix difference up-down
|
405
|
+
|
406
|
+
DOS related values:
|
407
|
+
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
|
408
|
+
ISMEAR = 0; SIGMA = 0.01 broadening in eV -4-tet -1-fermi 0-gaus
|
409
|
+
|
410
|
+
Electronic relaxation 2 (details)
|
411
|
+
IALGO = 38 algorithm
|
412
|
+
LDIAG = T sub-space diagonalisation
|
413
|
+
IMIX = 4 mixing-type and parameters
|
414
|
+
AMIX = 0.40; BMIX = 1.00
|
415
|
+
AMIX_MAG = 1.60; BMIX_MAG = 1.00
|
416
|
+
AMIN = 0.10
|
417
|
+
WC = 100.; INIMIX= 1; MIXPRE= 1
|
418
|
+
|
419
|
+
Intra band minimization:
|
420
|
+
WEIMIN = 0.0010 energy-eigenvalue tresh-hold
|
421
|
+
EBREAK = 0.42E-07 absolut break condition
|
422
|
+
DEPER = 0.30 relativ break condition
|
423
|
+
|
424
|
+
TIME = 0.10 timestep for ELM
|
425
|
+
|
426
|
+
volume/ion in A,a.u. = 10.53 71.07
|
427
|
+
Fermi-wavevector in a.u.,eV,Ry = 1.322763 23.806142 1.749702
|
428
|
+
|
429
|
+
Second variation
|
430
|
+
LSECVAR= F do a second variation
|
431
|
+
|
432
|
+
Write flags
|
433
|
+
LWAVE = T write WAVECAR
|
434
|
+
LCHARG = T write CHGCAR
|
435
|
+
LVTOT = F write LOCPOT, local potential
|
436
|
+
LELF = F write electronic localiz. function (ELF)
|
437
|
+
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT)
|
438
|
+
|
439
|
+
|
440
|
+
Dipole corrections
|
441
|
+
IDIPOL = 0 1-x, 2-y, 3-z
|
442
|
+
LDIPOL = F correct potential
|
443
|
+
|
444
|
+
|
445
|
+
|
446
|
+
--------------------------------------------------------------------------------------------------------
|
447
|
+
|
448
|
+
|
449
|
+
conjugate gradient relaxation of ions
|
450
|
+
charge density will be updated during run
|
451
|
+
non-spin polarized calculation
|
452
|
+
Variant of blocked Davidson
|
453
|
+
Davidson routine will perform the subspace rotation
|
454
|
+
performe sub-space diagonalisation
|
455
|
+
after iterative eigenvector-optimisation
|
456
|
+
modified Broyden-mixing scheme, WC = 100.0
|
457
|
+
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
|
458
|
+
Hartree-type preconditioning will be used
|
459
|
+
using additional bands 10
|
460
|
+
real space projection scheme for non local part
|
461
|
+
use partial core corrections
|
462
|
+
calculate Harris-corrections to forces (improved forces if not selfconsistent
|
463
|
+
)
|
464
|
+
use gradient corrections
|
465
|
+
use of overlap-Matrix (Vanderbilt PP)
|
466
|
+
Gauss-broadening in eV SIGMA = 0.01
|
467
|
+
|
468
|
+
|
469
|
+
--------------------------------------------------------------------------------------------------------
|
470
|
+
|
471
|
+
|
472
|
+
energy-cutoff : 400.00
|
473
|
+
volume of cell : 189.57
|
474
|
+
direct lattice vectors reciprocal lattice vectors
|
475
|
+
6.414228945 0.000000000 0.000000000 0.155903384 0.000000000 0.000000000
|
476
|
+
0.000000000 5.336996137 -0.035023814 0.000000000 0.187381661 0.001576155
|
477
|
+
0.000000000 -0.046583564 5.538102111 0.000000000 0.001185031 0.180577242
|
478
|
+
|
479
|
+
length of vectors
|
480
|
+
6.414228945 5.337111057 5.538298026 0.155903384 0.187388290 0.180581130
|
481
|
+
|
482
|
+
|
483
|
+
|
484
|
+
k-points in units of 2pi/SCALE and weight: Automatic mesh
|
485
|
+
0.01948792 0.02357084 0.02276917 0.062
|
486
|
+
0.05846377 0.02357084 0.02276917 0.062
|
487
|
+
0.01948792 0.07041625 0.02316321 0.062
|
488
|
+
0.05846377 0.07041625 0.02316321 0.062
|
489
|
+
0.01948792 -0.07011999 0.02198110 0.062
|
490
|
+
0.05846377 -0.07011999 0.02198110 0.062
|
491
|
+
0.01948792 -0.02327458 0.02237514 0.062
|
492
|
+
0.05846377 -0.02327458 0.02237514 0.062
|
493
|
+
0.01948792 0.02386709 0.06791348 0.062
|
494
|
+
0.05846377 0.02386709 0.06791348 0.062
|
495
|
+
0.01948792 0.07071251 0.06830752 0.062
|
496
|
+
0.05846377 0.07071251 0.06830752 0.062
|
497
|
+
0.01948792 -0.06982374 0.06712541 0.062
|
498
|
+
0.05846377 -0.06982374 0.06712541 0.062
|
499
|
+
0.01948792 -0.02297832 0.06751945 0.062
|
500
|
+
0.05846377 -0.02297832 0.06751945 0.062
|
501
|
+
|
502
|
+
k-points in reciprocal lattice and weights: Automatic mesh
|
503
|
+
0.12500000 0.12500000 0.12500000 0.062
|
504
|
+
0.37500000 0.12500000 0.12500000 0.062
|
505
|
+
0.12500000 0.37500000 0.12500000 0.062
|
506
|
+
0.37500000 0.37500000 0.12500000 0.062
|
507
|
+
0.12500000 -0.37500000 0.12500000 0.062
|
508
|
+
0.37500000 -0.37500000 0.12500000 0.062
|
509
|
+
0.12500000 -0.12500000 0.12500000 0.062
|
510
|
+
0.37500000 -0.12500000 0.12500000 0.062
|
511
|
+
0.12500000 0.12500000 0.37500000 0.062
|
512
|
+
0.37500000 0.12500000 0.37500000 0.062
|
513
|
+
0.12500000 0.37500000 0.37500000 0.062
|
514
|
+
0.37500000 0.37500000 0.37500000 0.062
|
515
|
+
0.12500000 -0.37500000 0.37500000 0.062
|
516
|
+
0.37500000 -0.37500000 0.37500000 0.062
|
517
|
+
0.12500000 -0.12500000 0.37500000 0.062
|
518
|
+
0.37500000 -0.12500000 0.37500000 0.062
|
519
|
+
|
520
|
+
position of ions in fractional coordinates (direct lattice)
|
521
|
+
0.24778878 0.68659633 0.48872993
|
522
|
+
0.75221122 0.68659633 0.48872993
|
523
|
+
0.00000000 0.15417331 0.33238218
|
524
|
+
0.28694493 0.37013031 0.08893053
|
525
|
+
0.71305507 0.37013031 0.08893053
|
526
|
+
0.50000000 0.84229642 0.98366462
|
527
|
+
0.19333046 0.32140356 0.74407510
|
528
|
+
0.80666954 0.32140356 0.74407510
|
529
|
+
0.00000000 0.81230767 0.99748992
|
530
|
+
0.50000000 0.14978584 0.51030152
|
531
|
+
0.00000000 0.15053996 0.95001095
|
532
|
+
0.22625416 0.66071302 0.87416502
|
533
|
+
0.77374584 0.66071302 0.87416502
|
534
|
+
0.50000000 0.18785117 0.83886904
|
535
|
+
0.50000000 0.84956828 0.37923940
|
536
|
+
0.26865156 0.31314523 0.41899355
|
537
|
+
0.73134844 0.31314523 0.41899355
|
538
|
+
0.00000000 0.79280045 0.31745412
|
539
|
+
|
540
|
+
position of ions in cartesian coordinates (Angst):
|
541
|
+
1.58937393 3.64159519 2.68258901
|
542
|
+
4.82485501 3.64159519 2.68258901
|
543
|
+
0.00000000 0.80733879 1.83536674
|
544
|
+
1.84053046 1.97124134 0.47954299
|
545
|
+
4.57369848 1.97124134 0.47954299
|
546
|
+
3.20711447 4.44951013 5.41813469
|
547
|
+
1.24006582 1.68066789 4.10950708
|
548
|
+
5.17416312 1.68066789 4.10950708
|
549
|
+
0.00000000 4.28881626 5.49575091
|
550
|
+
3.20711447 0.77563479 2.82085586
|
551
|
+
0.00000000 0.75917629 5.25598514
|
552
|
+
1.45124601 3.48550109 4.81807447
|
553
|
+
4.96298293 3.48550109 4.81807447
|
554
|
+
3.20711447 0.96348345 4.63916311
|
555
|
+
3.20711447 4.51647630 2.07051141
|
556
|
+
1.72319260 1.65173668 2.30946152
|
557
|
+
4.69103634 1.65173668 2.30946152
|
558
|
+
0.00000000 4.21638480 1.73032644
|
559
|
+
|
560
|
+
|
561
|
+
|
562
|
+
--------------------------------------------------------------------------------------------------------
|
563
|
+
|
564
|
+
|
565
|
+
k-point 1 : 0.12500.12500.1250 plane waves: 3447
|
566
|
+
k-point 2 : 0.37500.12500.1250 plane waves: 3438
|
567
|
+
k-point 3 : 0.12500.37500.1250 plane waves: 3433
|
568
|
+
k-point 4 : 0.37500.37500.1250 plane waves: 3445
|
569
|
+
k-point 5 : 0.1250-.37500.1250 plane waves: 3440
|
570
|
+
k-point 6 : 0.3750-.37500.1250 plane waves: 3444
|
571
|
+
k-point 7 : 0.1250-.12500.1250 plane waves: 3450
|
572
|
+
k-point 8 : 0.3750-.12500.1250 plane waves: 3439
|
573
|
+
k-point 9 : 0.12500.12500.3750 plane waves: 3447
|
574
|
+
k-point 10 : 0.37500.12500.3750 plane waves: 3439
|
575
|
+
k-point 11 : 0.12500.37500.3750 plane waves: 3453
|
576
|
+
k-point 12 : 0.37500.37500.3750 plane waves: 3441
|
577
|
+
k-point 13 : 0.1250-.37500.3750 plane waves: 3446
|
578
|
+
k-point 14 : 0.3750-.37500.3750 plane waves: 3450
|
579
|
+
k-point 15 : 0.1250-.12500.3750 plane waves: 3450
|
580
|
+
k-point 16 : 0.3750-.12500.3750 plane waves: 3454
|
581
|
+
|
582
|
+
maximum and minimum number of plane-waves per node : 3454 3433
|
583
|
+
|
584
|
+
maximum number of plane-waves: 3454
|
585
|
+
maximal index in each direction:
|
586
|
+
IXMAX= 10 IYMAX= 9 IZMAX= 8
|
587
|
+
IXMIN=-10 IYMIN= -9 IZMIN= -9
|
588
|
+
|
589
|
+
NGX is ok and might be reduce to 42
|
590
|
+
WARNING: wrap around error must be expected set NGY to 38
|
591
|
+
NGZ is ok and might be reduce to 36
|
592
|
+
|
593
|
+
real space projection operators:
|
594
|
+
total allocation : 4780.00 KBytes
|
595
|
+
max/ min on nodes : 4780.00 4780.00
|
596
|
+
|
597
|
+
|
598
|
+
parallel 3dFFT wavefunction:
|
599
|
+
minimum data exchange during FFTs selected (reduces bandwidth)
|
600
|
+
parallel 3dFFT charge:
|
601
|
+
minimum data exchange during FFTs selected (reduces bandwidth)
|
602
|
+
|
603
|
+
For storing wavefunctions 52.91 MBYTES are necessary
|
604
|
+
For predicting wavefunctions 14.47 MBYTES are necessary
|
605
|
+
Broyden mixing: mesh for mixing (old mesh)
|
606
|
+
NGX = 21 NGY = 17 NGZ = 19
|
607
|
+
(NGX = 84 NGY = 72 NGZ = 72)
|
608
|
+
gives a total of 6783 points
|
609
|
+
initial charge density was supplied:
|
610
|
+
charge density of overlapping atoms calculated
|
611
|
+
number of electron 100.0000000 magnetization
|
612
|
+
keeping initial charge density in first step
|
613
|
+
|
614
|
+
|
615
|
+
--------------------------------------------------------------------------------------------------------
|
616
|
+
|
617
|
+
|
618
|
+
Maximum index for non-local projection operator 4025
|
619
|
+
Maximum index for augmentation-charges 74976 (set IRDMAX)
|
620
|
+
|
621
|
+
|
622
|
+
--------------------------------------------------------------------------------------------------------
|
623
|
+
|
624
|
+
|
625
|
+
First call to EWALD: gamma= 0.309
|
626
|
+
Maximum number of real-space cells 3x 3x 3
|
627
|
+
Maximum number of reciprocal cells 3x 3x 3
|
628
|
+
|
629
|
+
FEWALD: VPU time 0.01: CPU time 0.01
|
630
|
+
|
631
|
+
|
632
|
+
----------------------------------------- Iteration 1( 1) ---------------------------------------
|
633
|
+
|
634
|
+
|
635
|
+
POTLOK: VPU time 1.54: CPU time 1.54
|
636
|
+
SETDIJ: VPU time 1.45: CPU time 1.45
|
637
|
+
EDDAV : VPU time 88.63: CPU time 88.76
|
638
|
+
DOS : VPU time 0.00: CPU time 0.00
|
639
|
+
------------------------------------------
|
640
|
+
LOOP: VPU time 91.64: CPU time 91.78
|
641
|
+
|
642
|
+
eigenvalue-minimisations : 2880
|
643
|
+
total energy-change (2. order) : 0.1165307E+04 (-0.4346321E+04)
|
644
|
+
number of electron 100.0000000 magnetization
|
645
|
+
augmentation part 100.0000000 magnetization
|
646
|
+
|
647
|
+
Free energy of the ion-electron system (eV)
|
648
|
+
---------------------------------------------------
|
649
|
+
alpha Z PSCENC = 351.27272245
|
650
|
+
Ewald energy TEWEN = -5368.04213528
|
651
|
+
-1/2 Hartree DENC = -3140.13380635
|
652
|
+
-V(xc)+E(xc) XCENC = 458.87572682
|
653
|
+
PAW double counting = 6023.91347704 -7102.19378297
|
654
|
+
entropy T*S EENTRO = -0.00071282
|
655
|
+
eigenvalues EBANDS = -331.65778476
|
656
|
+
atomic energy EATOM = 10273.27345462
|
657
|
+
---------------------------------------------------
|
658
|
+
free energy TOTEN = 1165.30715875 eV
|
659
|
+
|
660
|
+
energy without entropy = 1165.30787157 energy(sigma->0) = 1165.30751516
|
661
|
+
|
662
|
+
|
663
|
+
--------------------------------------------------------------------------------------------------------
|
664
|
+
|
665
|
+
|
666
|
+
|
667
|
+
|
668
|
+
----------------------------------------- Iteration 1( 2) ---------------------------------------
|
669
|
+
|
670
|
+
|
671
|
+
EDDAV : VPU time 70.43: CPU time 70.60
|
672
|
+
DOS : VPU time 0.00: CPU time 0.00
|
673
|
+
------------------------------------------
|
674
|
+
LOOP: VPU time 70.45: CPU time 70.64
|
675
|
+
|
676
|
+
eigenvalue-minimisations : 2136
|
677
|
+
total energy-change (2. order) :-0.1086804E+04 (-0.1041580E+04)
|
678
|
+
number of electron 100.0000000 magnetization
|
679
|
+
augmentation part 100.0000000 magnetization
|
680
|
+
|
681
|
+
Free energy of the ion-electron system (eV)
|
682
|
+
---------------------------------------------------
|
683
|
+
alpha Z PSCENC = 351.27272245
|
684
|
+
Ewald energy TEWEN = -5368.04213528
|
685
|
+
-1/2 Hartree DENC = -3140.13380635
|
686
|
+
-V(xc)+E(xc) XCENC = 458.87572682
|
687
|
+
PAW double counting = 6023.91347704 -7102.19378297
|
688
|
+
entropy T*S EENTRO = 0.00000000
|
689
|
+
eigenvalues EBANDS = -1418.46226591
|
690
|
+
atomic energy EATOM = 10273.27345462
|
691
|
+
---------------------------------------------------
|
692
|
+
free energy TOTEN = 78.50339042 eV
|
693
|
+
|
694
|
+
energy without entropy = 78.50339042 energy(sigma->0) = 78.50339042
|
695
|
+
|
696
|
+
|
697
|
+
--------------------------------------------------------------------------------------------------------
|
698
|
+
|
699
|
+
|
700
|
+
|
701
|
+
|
702
|
+
----------------------------------------- Iteration 1( 3) ---------------------------------------
|
703
|
+
|
704
|
+
|
705
|
+
EDDAV : VPU time 66.68: CPU time 66.79
|
706
|
+
DOS : VPU time 0.00: CPU time 0.00
|
707
|
+
------------------------------------------
|
708
|
+
LOOP: VPU time 66.71: CPU time 66.83
|
709
|
+
|
710
|
+
eigenvalue-minimisations : 1996
|
711
|
+
total energy-change (2. order) :-0.1791524E+03 (-0.1777158E+03)
|
712
|
+
number of electron 100.0000000 magnetization
|
713
|
+
augmentation part 100.0000000 magnetization
|
714
|
+
|
715
|
+
Free energy of the ion-electron system (eV)
|
716
|
+
---------------------------------------------------
|
717
|
+
alpha Z PSCENC = 351.27272245
|
718
|
+
Ewald energy TEWEN = -5368.04213528
|
719
|
+
-1/2 Hartree DENC = -3140.13380635
|
720
|
+
-V(xc)+E(xc) XCENC = 458.87572682
|
721
|
+
PAW double counting = 6023.91347704 -7102.19378297
|
722
|
+
entropy T*S EENTRO = 0.00000000
|
723
|
+
eigenvalues EBANDS = -1597.61464614
|
724
|
+
atomic energy EATOM = 10273.27345462
|
725
|
+
---------------------------------------------------
|
726
|
+
free energy TOTEN = -100.64898982 eV
|
727
|
+
|
728
|
+
energy without entropy = -100.64898982 energy(sigma->0) = -100.64898982
|
729
|
+
|
730
|
+
|
731
|
+
--------------------------------------------------------------------------------------------------------
|
732
|
+
|
733
|
+
|
734
|
+
|
735
|
+
|
736
|
+
----------------------------------------- Iteration 1( 4) ---------------------------------------
|
737
|
+
|
738
|
+
|
739
|
+
EDDAV : VPU time 73.41: CPU time 73.57
|
740
|
+
DOS : VPU time 0.00: CPU time 0.00
|
741
|
+
------------------------------------------
|
742
|
+
LOOP: VPU time 73.43: CPU time 74.05
|
743
|
+
|
744
|
+
eigenvalue-minimisations : 2264
|
745
|
+
total energy-change (2. order) :-0.1264792E+02 (-0.1258497E+02)
|
746
|
+
number of electron 100.0000000 magnetization
|
747
|
+
augmentation part 100.0000000 magnetization
|
748
|
+
|
749
|
+
Free energy of the ion-electron system (eV)
|
750
|
+
---------------------------------------------------
|
751
|
+
alpha Z PSCENC = 351.27272245
|
752
|
+
Ewald energy TEWEN = -5368.04213528
|
753
|
+
-1/2 Hartree DENC = -3140.13380635
|
754
|
+
-V(xc)+E(xc) XCENC = 458.87572682
|
755
|
+
PAW double counting = 6023.91347704 -7102.19378297
|
756
|
+
entropy T*S EENTRO = 0.00000000
|
757
|
+
eigenvalues EBANDS = -1610.26256904
|
758
|
+
atomic energy EATOM = 10273.27345462
|
759
|
+
---------------------------------------------------
|
760
|
+
free energy TOTEN = -113.29691271 eV
|
761
|
+
|
762
|
+
energy without entropy = -113.29691271 energy(sigma->0) = -113.29691271
|
763
|
+
|
764
|
+
|
765
|
+
--------------------------------------------------------------------------------------------------------
|
766
|
+
|
767
|
+
|
768
|
+
|
769
|
+
|
770
|
+
----------------------------------------- Iteration 1( 5) ---------------------------------------
|
771
|
+
|
772
|
+
|
773
|
+
EDDAV : VPU time 70.51: CPU time 70.67
|
774
|
+
DOS : VPU time 0.00: CPU time 0.00
|
775
|
+
CHARGE: VPU time 5.27: CPU time 5.28
|
776
|
+
MIXING: VPU time 0.08: CPU time 0.08
|
777
|
+
------------------------------------------
|
778
|
+
LOOP: VPU time 75.88: CPU time 76.08
|
779
|
+
|
780
|
+
eigenvalue-minimisations : 2160
|
781
|
+
total energy-change (2. order) :-0.4189796E+00 (-0.4185903E+00)
|
782
|
+
number of electron 100.0000002 magnetization
|
783
|
+
augmentation part 40.1887303 magnetization
|
784
|
+
|
785
|
+
Broyden mixing:
|
786
|
+
rms(total) = 0.20870E+01 rms(broyden)= 0.20866E+01
|
787
|
+
rms(prec ) = 0.37965E+01
|
788
|
+
weight for this iteration 100.00
|
789
|
+
|
790
|
+
Free energy of the ion-electron system (eV)
|
791
|
+
---------------------------------------------------
|
792
|
+
alpha Z PSCENC = 351.27272245
|
793
|
+
Ewald energy TEWEN = -5368.04213528
|
794
|
+
-1/2 Hartree DENC = -3140.13380635
|
795
|
+
-V(xc)+E(xc) XCENC = 458.87572682
|
796
|
+
PAW double counting = 6023.91347704 -7102.19378297
|
797
|
+
entropy T*S EENTRO = 0.00000000
|
798
|
+
eigenvalues EBANDS = -1610.68154863
|
799
|
+
atomic energy EATOM = 10273.27345462
|
800
|
+
---------------------------------------------------
|
801
|
+
free energy TOTEN = -113.71589230 eV
|
802
|
+
|
803
|
+
energy without entropy = -113.71589230 energy(sigma->0) = -113.71589230
|
804
|
+
|
805
|
+
|
806
|
+
--------------------------------------------------------------------------------------------------------
|
807
|
+
|
808
|
+
|
809
|
+
|
810
|
+
|
811
|
+
----------------------------------------- Iteration 1( 6) ---------------------------------------
|
812
|
+
|
813
|
+
|
814
|
+
POTLOK: VPU time 1.54: CPU time 1.54
|
815
|
+
SETDIJ: VPU time 1.45: CPU time 1.45
|
816
|
+
EDDAV : VPU time 88.91: CPU time 89.14
|
817
|
+
DOS : VPU time 0.00: CPU time 0.00
|
818
|
+
CHARGE: VPU time 5.29: CPU time 5.30
|
819
|
+
MIXING: VPU time 0.08: CPU time 0.08
|
820
|
+
------------------------------------------
|
821
|
+
LOOP: VPU time 97.30: CPU time 97.55
|
822
|
+
|
823
|
+
eigenvalue-minimisations : 2888
|
824
|
+
total energy-change (2. order) : 0.1524421E+02 (-0.6604800E+01)
|
825
|
+
number of electron 100.0000002 magnetization
|
826
|
+
augmentation part 37.6108541 magnetization
|
827
|
+
|
828
|
+
Broyden mixing:
|
829
|
+
rms(total) = 0.62976E+00 rms(broyden)= 0.62917E+00
|
830
|
+
rms(prec ) = 0.87157E+00
|
831
|
+
weight for this iteration 100.00
|
832
|
+
|
833
|
+
eigenvalues of (default mixing * dielectric matrix)
|
834
|
+
average eigenvalue GAMMA= 0.8779
|
835
|
+
0.8779
|
836
|
+
|
837
|
+
Free energy of the ion-electron system (eV)
|
838
|
+
---------------------------------------------------
|
839
|
+
alpha Z PSCENC = 351.27272245
|
840
|
+
Ewald energy TEWEN = -5368.04213528
|
841
|
+
-1/2 Hartree DENC = -3241.48119209
|
842
|
+
-V(xc)+E(xc) XCENC = 467.60244438
|
843
|
+
PAW double counting = 6494.99544475 -7577.69431664
|
844
|
+
entropy T*S EENTRO = 0.00000000
|
845
|
+
eigenvalues EBANDS = -1498.39810445
|
846
|
+
atomic energy EATOM = 10273.27345462
|
847
|
+
---------------------------------------------------
|
848
|
+
free energy TOTEN = -98.47168226 eV
|
849
|
+
|
850
|
+
energy without entropy = -98.47168226 energy(sigma->0) = -98.47168226
|
851
|
+
|
852
|
+
|
853
|
+
--------------------------------------------------------------------------------------------------------
|
854
|
+
|
855
|
+
|
856
|
+
|
857
|
+
|
858
|
+
----------------------------------------- Iteration 1( 7) ---------------------------------------
|
859
|
+
|
860
|
+
|
861
|
+
POTLOK: VPU time 1.54: CPU time 1.54
|
862
|
+
SETDIJ: VPU time 1.45: CPU time 1.45
|
863
|
+
EDDAV : VPU time 67.72: CPU time 67.87
|
864
|
+
DOS : VPU time 0.00: CPU time 0.00
|
865
|
+
CHARGE: VPU time 5.23: CPU time 5.24
|
866
|
+
MIXING: VPU time 0.08: CPU time 0.08
|
867
|
+
------------------------------------------
|
868
|
+
LOOP: VPU time 76.05: CPU time 76.23
|
869
|
+
|
870
|
+
eigenvalue-minimisations : 2040
|
871
|
+
total energy-change (2. order) :-0.4091185E+00 (-0.6458629E+00)
|
872
|
+
number of electron 100.0000002 magnetization
|
873
|
+
augmentation part 37.6126288 magnetization
|
874
|
+
|
875
|
+
Broyden mixing:
|
876
|
+
rms(total) = 0.45521E+00 rms(broyden)= 0.45519E+00
|
877
|
+
rms(prec ) = 0.62423E+00
|
878
|
+
weight for this iteration 100.00
|
879
|
+
|
880
|
+
eigenvalues of (default mixing * dielectric matrix)
|
881
|
+
average eigenvalue GAMMA= 1.6998
|
882
|
+
1.0642 2.3353
|
883
|
+
|
884
|
+
Free energy of the ion-electron system (eV)
|
885
|
+
---------------------------------------------------
|
886
|
+
alpha Z PSCENC = 351.27272245
|
887
|
+
Ewald energy TEWEN = -5368.04213528
|
888
|
+
-1/2 Hartree DENC = -3232.81464908
|
889
|
+
-V(xc)+E(xc) XCENC = 467.13534544
|
890
|
+
PAW double counting = 6675.16599154 -7764.59023466
|
891
|
+
entropy T*S EENTRO = 0.00000000
|
892
|
+
eigenvalues EBANDS = -1500.28129577
|
893
|
+
atomic energy EATOM = 10273.27345462
|
894
|
+
---------------------------------------------------
|
895
|
+
free energy TOTEN = -98.88080075 eV
|
896
|
+
|
897
|
+
energy without entropy = -98.88080075 energy(sigma->0) = -98.88080075
|
898
|
+
|
899
|
+
|
900
|
+
--------------------------------------------------------------------------------------------------------
|
901
|
+
|
902
|
+
|
903
|
+
|
904
|
+
|
905
|
+
----------------------------------------- Iteration 1( 8) ---------------------------------------
|
906
|
+
|
907
|
+
|
908
|
+
POTLOK: VPU time 1.54: CPU time 1.54
|
909
|
+
SETDIJ: VPU time 1.44: CPU time 1.45
|
910
|
+
EDDAV : VPU time 83.31: CPU time 83.51
|
911
|
+
DOS : VPU time 0.00: CPU time 0.00
|
912
|
+
CHARGE: VPU time 5.26: CPU time 5.27
|
913
|
+
MIXING: VPU time 0.08: CPU time 0.08
|
914
|
+
------------------------------------------
|
915
|
+
LOOP: VPU time 91.65: CPU time 91.88
|
916
|
+
|
917
|
+
eigenvalue-minimisations : 2660
|
918
|
+
total energy-change (2. order) :-0.8101607E-01 (-0.1599523E+00)
|
919
|
+
number of electron 100.0000002 magnetization
|
920
|
+
augmentation part 37.8731202 magnetization
|
921
|
+
|
922
|
+
Broyden mixing:
|
923
|
+
rms(total) = 0.20561E+00 rms(broyden)= 0.20557E+00
|
924
|
+
rms(prec ) = 0.33749E+00
|
925
|
+
weight for this iteration 100.00
|
926
|
+
|
927
|
+
eigenvalues of (default mixing * dielectric matrix)
|
928
|
+
average eigenvalue GAMMA= 1.4669
|
929
|
+
2.5390 0.9308 0.9308
|
930
|
+
|
931
|
+
Free energy of the ion-electron system (eV)
|
932
|
+
---------------------------------------------------
|
933
|
+
alpha Z PSCENC = 351.27272245
|
934
|
+
Ewald energy TEWEN = -5368.04213528
|
935
|
+
-1/2 Hartree DENC = -3220.78533281
|
936
|
+
-V(xc)+E(xc) XCENC = 466.27173059
|
937
|
+
PAW double counting = 6966.60968071 -8068.18346311
|
938
|
+
entropy T*S EENTRO = 0.00000000
|
939
|
+
eigenvalues EBANDS = -1499.37847398
|
940
|
+
atomic energy EATOM = 10273.27345462
|
941
|
+
---------------------------------------------------
|
942
|
+
free energy TOTEN = -98.96181682 eV
|
943
|
+
|
944
|
+
energy without entropy = -98.96181682 energy(sigma->0) = -98.96181682
|
945
|
+
|
946
|
+
|
947
|
+
--------------------------------------------------------------------------------------------------------
|
948
|
+
|
949
|
+
|
950
|
+
|
951
|
+
|
952
|
+
----------------------------------------- Iteration 1( 9) ---------------------------------------
|
953
|
+
|
954
|
+
|
955
|
+
POTLOK: VPU time 1.54: CPU time 1.54
|
956
|
+
SETDIJ: VPU time 1.44: CPU time 1.45
|
957
|
+
EDDAV : VPU time 86.95: CPU time 87.15
|
958
|
+
DOS : VPU time 0.00: CPU time 0.00
|
959
|
+
CHARGE: VPU time 5.29: CPU time 5.30
|
960
|
+
MIXING: VPU time 0.08: CPU time 0.08
|
961
|
+
------------------------------------------
|
962
|
+
LOOP: VPU time 95.33: CPU time 95.57
|
963
|
+
|
964
|
+
eigenvalue-minimisations : 2816
|
965
|
+
total energy-change (2. order) : 0.9741770E-01 (-0.4834711E-01)
|
966
|
+
number of electron 100.0000002 magnetization
|
967
|
+
augmentation part 37.6858248 magnetization
|
968
|
+
|
969
|
+
Broyden mixing:
|
970
|
+
rms(total) = 0.35536E-01 rms(broyden)= 0.35484E-01
|
971
|
+
rms(prec ) = 0.55653E-01
|
972
|
+
weight for this iteration 100.00
|
973
|
+
|
974
|
+
eigenvalues of (default mixing * dielectric matrix)
|
975
|
+
average eigenvalue GAMMA= 1.4555
|
976
|
+
2.3384 1.5951 0.9443 0.9443
|
977
|
+
|
978
|
+
Free energy of the ion-electron system (eV)
|
979
|
+
---------------------------------------------------
|
980
|
+
alpha Z PSCENC = 351.27272245
|
981
|
+
Ewald energy TEWEN = -5368.04213528
|
982
|
+
-1/2 Hartree DENC = -3230.11919954
|
983
|
+
-V(xc)+E(xc) XCENC = 466.97288634
|
984
|
+
PAW double counting = 6991.61371697 -8092.10605925
|
985
|
+
entropy T*S EENTRO = 0.00000000
|
986
|
+
eigenvalues EBANDS = -1491.72978542
|
987
|
+
atomic energy EATOM = 10273.27345462
|
988
|
+
---------------------------------------------------
|
989
|
+
free energy TOTEN = -98.86439912 eV
|
990
|
+
|
991
|
+
energy without entropy = -98.86439912 energy(sigma->0) = -98.86439912
|
992
|
+
|
993
|
+
|
994
|
+
--------------------------------------------------------------------------------------------------------
|
995
|
+
|
996
|
+
|
997
|
+
|
998
|
+
|
999
|
+
----------------------------------------- Iteration 1( 10) ---------------------------------------
|
1000
|
+
|
1001
|
+
|
1002
|
+
POTLOK: VPU time 1.54: CPU time 1.54
|
1003
|
+
SETDIJ: VPU time 1.44: CPU time 1.45
|
1004
|
+
EDDAV : VPU time 83.18: CPU time 83.37
|
1005
|
+
DOS : VPU time 0.00: CPU time 0.00
|
1006
|
+
CHARGE: VPU time 5.38: CPU time 5.40
|
1007
|
+
MIXING: VPU time 0.08: CPU time 0.08
|
1008
|
+
------------------------------------------
|
1009
|
+
LOOP: VPU time 91.65: CPU time 91.88
|
1010
|
+
|
1011
|
+
eigenvalue-minimisations : 2656
|
1012
|
+
total energy-change (2. order) :-0.4678466E-02 (-0.5868443E-02)
|
1013
|
+
number of electron 100.0000002 magnetization
|
1014
|
+
augmentation part 37.6500102 magnetization
|
1015
|
+
|
1016
|
+
Broyden mixing:
|
1017
|
+
rms(total) = 0.33357E-01 rms(broyden)= 0.33350E-01
|
1018
|
+
rms(prec ) = 0.50062E-01
|
1019
|
+
weight for this iteration 100.00
|
1020
|
+
|
1021
|
+
eigenvalues of (default mixing * dielectric matrix)
|
1022
|
+
average eigenvalue GAMMA= 1.5027
|
1023
|
+
2.3681 2.3681 0.9271 0.9271 0.9232
|
1024
|
+
|
1025
|
+
Free energy of the ion-electron system (eV)
|
1026
|
+
---------------------------------------------------
|
1027
|
+
alpha Z PSCENC = 351.27272245
|
1028
|
+
Ewald energy TEWEN = -5368.04213528
|
1029
|
+
-1/2 Hartree DENC = -3232.95881396
|
1030
|
+
-V(xc)+E(xc) XCENC = 467.10026130
|
1031
|
+
PAW double counting = 6980.54797159 -8079.88564107
|
1032
|
+
entropy T*S EENTRO = 0.00000000
|
1033
|
+
eigenvalues EBANDS = -1490.17689722
|
1034
|
+
atomic energy EATOM = 10273.27345462
|
1035
|
+
---------------------------------------------------
|
1036
|
+
free energy TOTEN = -98.86907758 eV
|
1037
|
+
|
1038
|
+
energy without entropy = -98.86907758 energy(sigma->0) = -98.86907758
|
1039
|
+
|
1040
|
+
|
1041
|
+
--------------------------------------------------------------------------------------------------------
|
1042
|
+
|
1043
|
+
|
1044
|
+
|
1045
|
+
|
1046
|
+
----------------------------------------- Iteration 1( 11) ---------------------------------------
|
1047
|
+
|
1048
|
+
|
1049
|
+
POTLOK: VPU time 1.53: CPU time 1.54
|
1050
|
+
SETDIJ: VPU time 1.44: CPU time 1.45
|
1051
|
+
EDDAV : VPU time 79.74: CPU time 79.94
|
1052
|
+
DOS : VPU time 0.00: CPU time 0.00
|
1053
|
+
CHARGE: VPU time 5.37: CPU time 5.37
|
1054
|
+
MIXING: VPU time 0.08: CPU time 0.08
|
1055
|
+
------------------------------------------
|
1056
|
+
LOOP: VPU time 88.20: CPU time 88.42
|
1057
|
+
|
1058
|
+
eigenvalue-minimisations : 2520
|
1059
|
+
total energy-change (2. order) :-0.9455226E-03 (-0.7169080E-03)
|
1060
|
+
number of electron 100.0000002 magnetization
|
1061
|
+
augmentation part 37.6692586 magnetization
|
1062
|
+
|
1063
|
+
Broyden mixing:
|
1064
|
+
rms(total) = 0.80447E-02 rms(broyden)= 0.80421E-02
|
1065
|
+
rms(prec ) = 0.12720E-01
|
1066
|
+
weight for this iteration 100.00
|
1067
|
+
|
1068
|
+
eigenvalues of (default mixing * dielectric matrix)
|
1069
|
+
average eigenvalue GAMMA= 1.4982
|
1070
|
+
2.7185 2.2480 1.0379 1.0379 0.9733 0.9733
|
1071
|
+
|
1072
|
+
Free energy of the ion-electron system (eV)
|
1073
|
+
---------------------------------------------------
|
1074
|
+
alpha Z PSCENC = 351.27272245
|
1075
|
+
Ewald energy TEWEN = -5368.04213528
|
1076
|
+
-1/2 Hartree DENC = -3232.98328507
|
1077
|
+
-V(xc)+E(xc) XCENC = 467.06040908
|
1078
|
+
PAW double counting = 6983.94795658 -8083.42813512
|
1079
|
+
entropy T*S EENTRO = 0.00000000
|
1080
|
+
eigenvalues EBANDS = -1489.97101037
|
1081
|
+
atomic energy EATOM = 10273.27345462
|
1082
|
+
---------------------------------------------------
|
1083
|
+
free energy TOTEN = -98.87002311 eV
|
1084
|
+
|
1085
|
+
energy without entropy = -98.87002311 energy(sigma->0) = -98.87002311
|
1086
|
+
|
1087
|
+
|
1088
|
+
--------------------------------------------------------------------------------------------------------
|
1089
|
+
|
1090
|
+
|
1091
|
+
|
1092
|
+
|
1093
|
+
----------------------------------------- Iteration 1( 12) ---------------------------------------
|
1094
|
+
|
1095
|
+
|
1096
|
+
POTLOK: VPU time 1.53: CPU time 1.54
|
1097
|
+
SETDIJ: VPU time 1.45: CPU time 1.45
|
1098
|
+
EDDAV : VPU time 83.77: CPU time 83.99
|
1099
|
+
DOS : VPU time 0.00: CPU time 0.00
|
1100
|
+
CHARGE: VPU time 5.43: CPU time 5.44
|
1101
|
+
MIXING: VPU time 0.08: CPU time 0.09
|
1102
|
+
------------------------------------------
|
1103
|
+
LOOP: VPU time 92.29: CPU time 92.55
|
1104
|
+
|
1105
|
+
eigenvalue-minimisations : 2680
|
1106
|
+
total energy-change (2. order) :-0.3164268E-03 (-0.7988630E-04)
|
1107
|
+
number of electron 100.0000002 magnetization
|
1108
|
+
augmentation part 37.6736491 magnetization
|
1109
|
+
|
1110
|
+
Broyden mixing:
|
1111
|
+
rms(total) = 0.24280E-02 rms(broyden)= 0.24271E-02
|
1112
|
+
rms(prec ) = 0.39893E-02
|
1113
|
+
weight for this iteration 100.00
|
1114
|
+
|
1115
|
+
eigenvalues of (default mixing * dielectric matrix)
|
1116
|
+
average eigenvalue GAMMA= 1.5812
|
1117
|
+
3.0484 2.1080 2.1080 0.9547 0.9547 0.9474 0.9474
|
1118
|
+
|
1119
|
+
Free energy of the ion-electron system (eV)
|
1120
|
+
---------------------------------------------------
|
1121
|
+
alpha Z PSCENC = 351.27272245
|
1122
|
+
Ewald energy TEWEN = -5368.04213528
|
1123
|
+
-1/2 Hartree DENC = -3233.15371782
|
1124
|
+
-V(xc)+E(xc) XCENC = 467.06194083
|
1125
|
+
PAW double counting = 6983.48023051 -8082.99535215
|
1126
|
+
entropy T*S EENTRO = 0.00000000
|
1127
|
+
eigenvalues EBANDS = -1489.76748269
|
1128
|
+
atomic energy EATOM = 10273.27345462
|
1129
|
+
---------------------------------------------------
|
1130
|
+
free energy TOTEN = -98.87033953 eV
|
1131
|
+
|
1132
|
+
energy without entropy = -98.87033953 energy(sigma->0) = -98.87033953
|
1133
|
+
|
1134
|
+
|
1135
|
+
--------------------------------------------------------------------------------------------------------
|
1136
|
+
|
1137
|
+
|
1138
|
+
|
1139
|
+
|
1140
|
+
----------------------------------------- Iteration 1( 13) ---------------------------------------
|
1141
|
+
|
1142
|
+
|
1143
|
+
POTLOK: VPU time 1.54: CPU time 1.54
|
1144
|
+
SETDIJ: VPU time 1.45: CPU time 1.45
|
1145
|
+
EDDAV : VPU time 67.52: CPU time 67.61
|
1146
|
+
DOS : VPU time 0.00: CPU time 0.00
|
1147
|
+
CHARGE: VPU time 5.43: CPU time 5.44
|
1148
|
+
MIXING: VPU time 0.09: CPU time 0.09
|
1149
|
+
------------------------------------------
|
1150
|
+
LOOP: VPU time 76.05: CPU time 76.17
|
1151
|
+
|
1152
|
+
eigenvalue-minimisations : 2048
|
1153
|
+
total energy-change (2. order) :-0.6517227E-04 (-0.1234359E-04)
|
1154
|
+
number of electron 100.0000002 magnetization
|
1155
|
+
augmentation part 37.6741141 magnetization
|
1156
|
+
|
1157
|
+
Broyden mixing:
|
1158
|
+
rms(total) = 0.76117E-03 rms(broyden)= 0.76079E-03
|
1159
|
+
rms(prec ) = 0.11002E-02
|
1160
|
+
weight for this iteration 100.00
|
1161
|
+
|
1162
|
+
eigenvalues of (default mixing * dielectric matrix)
|
1163
|
+
average eigenvalue GAMMA= 1.5427
|
1164
|
+
3.1309 2.4169 1.9288 0.9800 0.9828 0.9828 0.9597 0.9597
|
1165
|
+
|
1166
|
+
Free energy of the ion-electron system (eV)
|
1167
|
+
---------------------------------------------------
|
1168
|
+
alpha Z PSCENC = 351.27272245
|
1169
|
+
Ewald energy TEWEN = -5368.04213528
|
1170
|
+
-1/2 Hartree DENC = -3233.31712080
|
1171
|
+
-V(xc)+E(xc) XCENC = 467.06946188
|
1172
|
+
PAW double counting = 6982.27134510 -8081.79227124
|
1173
|
+
entropy T*S EENTRO = 0.00000000
|
1174
|
+
eigenvalues EBANDS = -1489.60586143
|
1175
|
+
atomic energy EATOM = 10273.27345462
|
1176
|
+
---------------------------------------------------
|
1177
|
+
free energy TOTEN = -98.87040471 eV
|
1178
|
+
|
1179
|
+
energy without entropy = -98.87040471 energy(sigma->0) = -98.87040471
|
1180
|
+
|
1181
|
+
|
1182
|
+
--------------------------------------------------------------------------------------------------------
|
1183
|
+
|
1184
|
+
|
1185
|
+
|
1186
|
+
|
1187
|
+
----------------------------------------- Iteration 1( 14) ---------------------------------------
|
1188
|
+
|
1189
|
+
|
1190
|
+
POTLOK: VPU time 1.53: CPU time 1.54
|
1191
|
+
SETDIJ: VPU time 1.46: CPU time 1.45
|
1192
|
+
EDDAV : VPU time 53.80: CPU time 53.94
|
1193
|
+
DOS : VPU time 0.00: CPU time 0.00
|
1194
|
+
------------------------------------------
|
1195
|
+
LOOP: VPU time 56.81: CPU time 56.98
|
1196
|
+
|
1197
|
+
eigenvalue-minimisations : 1480
|
1198
|
+
total energy-change (2. order) :-0.2432550E-05 (-0.1222324E-05)
|
1199
|
+
number of electron 100.0000002 magnetization
|
1200
|
+
augmentation part 37.6741141 magnetization
|
1201
|
+
|
1202
|
+
Free energy of the ion-electron system (eV)
|
1203
|
+
---------------------------------------------------
|
1204
|
+
alpha Z PSCENC = 351.27272245
|
1205
|
+
Ewald energy TEWEN = -5368.04213528
|
1206
|
+
-1/2 Hartree DENC = -3233.34907540
|
1207
|
+
-V(xc)+E(xc) XCENC = 467.07019417
|
1208
|
+
PAW double counting = 6981.79995958 -8081.30235308
|
1209
|
+
entropy T*S EENTRO = 0.00000000
|
1210
|
+
eigenvalues EBANDS = -1489.59317419
|
1211
|
+
atomic energy EATOM = 10273.27345462
|
1212
|
+
---------------------------------------------------
|
1213
|
+
free energy TOTEN = -98.87040714 eV
|
1214
|
+
|
1215
|
+
energy without entropy = -98.87040714 energy(sigma->0) = -98.87040714
|
1216
|
+
|
1217
|
+
|
1218
|
+
--------------------------------------------------------------------------------------------------------
|
1219
|
+
|
1220
|
+
|
1221
|
+
|
1222
|
+
|
1223
|
+
average (electrostatic) potential at core
|
1224
|
+
the test charge radii are 0.8577 0.9911 0.8742
|
1225
|
+
(the norm of the test charge is 1.0000)
|
1226
|
+
1 -16.5975 2 -16.5975 3 -17.0397 4 -17.8542 5 -17.8542
|
1227
|
+
6 -17.0666 7 -17.4498 8 -17.4498 9 -32.7267 10 -32.9957
|
1228
|
+
11 -83.0794 12 -82.8675 13 -82.8675 14 -82.9918 15 -82.7345
|
1229
|
+
16 -83.2066 17 -83.2066 18 -82.4446
|
1230
|
+
|
1231
|
+
|
1232
|
+
|
1233
|
+
E-fermi : 0.0482 XC(G=0): -9.5748 alpha+bet :-11.0646
|
1234
|
+
add alpha+bet to get absolut eigen values
|
1235
|
+
|
1236
|
+
k-point 1 : 0.1250 0.1250 0.1250
|
1237
|
+
band No. band energies occupation
|
1238
|
+
1 -43.3747 2.00000
|
1239
|
+
2 -43.3629 2.00000
|
1240
|
+
3 -42.9335 2.00000
|
1241
|
+
4 -42.9047 2.00000
|
1242
|
+
5 -42.5894 2.00000
|
1243
|
+
6 -42.5342 2.00000
|
1244
|
+
7 -42.0993 2.00000
|
1245
|
+
8 -42.0939 2.00000
|
1246
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|
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1866
|
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|
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1868
|
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|
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|
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|
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1872
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1875
|
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1876
|
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|
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|
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1880
|
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1881
|
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1882
|
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|
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|
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|
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|
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|
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1889
|
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|
1890
|
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1891
|
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1892
|
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1893
|
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1894
|
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|
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1896
|
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|
1897
|
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30 -3.2703 2.00000
|
1898
|
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31 -3.0925 2.00000
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1899
|
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32 -3.0070 2.00000
|
1900
|
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|
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|
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|
1902
|
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|
1903
|
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|
1904
|
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|
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1906
|
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|
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|
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1908
|
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|
1909
|
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|
1910
|
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43 -0.8636 2.00000
|
1911
|
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|
1912
|
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45 -0.6738 2.00000
|
1913
|
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46 -0.5547 2.00000
|
1914
|
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47 -0.4455 2.00000
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1915
|
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48 -0.3836 2.00000
|
1916
|
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49 -0.2627 2.00000
|
1917
|
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50 -0.1033 2.00000
|
1918
|
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51 5.3693 0.00000
|
1919
|
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52 5.6073 0.00000
|
1920
|
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53 6.4173 0.00000
|
1921
|
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54 6.8471 0.00000
|
1922
|
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55 7.1654 0.00000
|
1923
|
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56 7.4107 0.00000
|
1924
|
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57 7.6984 0.00000
|
1925
|
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1926
|
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59 8.8871 0.00000
|
1927
|
+
60 9.0734 0.00000
|
1928
|
+
|
1929
|
+
k-point 12 : 0.3750 0.3750 0.3750
|
1930
|
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band No. band energies occupation
|
1931
|
+
1 -43.3731 2.00000
|
1932
|
+
2 -43.3638 2.00000
|
1933
|
+
3 -42.9336 2.00000
|
1934
|
+
4 -42.9055 2.00000
|
1935
|
+
5 -42.5894 2.00000
|
1936
|
+
6 -42.5341 2.00000
|
1937
|
+
7 -42.0977 2.00000
|
1938
|
+
8 -42.0954 2.00000
|
1939
|
+
9 -22.9761 2.00000
|
1940
|
+
10 -22.9610 2.00000
|
1941
|
+
11 -22.9241 2.00000
|
1942
|
+
12 -22.7686 2.00000
|
1943
|
+
13 -22.7246 2.00000
|
1944
|
+
14 -22.6939 2.00000
|
1945
|
+
15 -22.6820 2.00000
|
1946
|
+
16 -22.6649 2.00000
|
1947
|
+
17 -22.4804 2.00000
|
1948
|
+
18 -22.4705 2.00000
|
1949
|
+
19 -17.3172 2.00000
|
1950
|
+
20 -16.9775 2.00000
|
1951
|
+
21 -16.1812 2.00000
|
1952
|
+
22 -15.9333 2.00000
|
1953
|
+
23 -15.8541 2.00000
|
1954
|
+
24 -15.7481 2.00000
|
1955
|
+
25 -15.6709 2.00000
|
1956
|
+
26 -15.4039 2.00000
|
1957
|
+
27 -6.0666 2.00000
|
1958
|
+
28 -5.8210 2.00000
|
1959
|
+
29 -3.4834 2.00000
|
1960
|
+
30 -3.2482 2.00000
|
1961
|
+
31 -3.0534 2.00000
|
1962
|
+
32 -2.8740 2.00000
|
1963
|
+
33 -2.7980 2.00000
|
1964
|
+
34 -2.5410 2.00000
|
1965
|
+
35 -2.0058 2.00000
|
1966
|
+
36 -1.9383 2.00000
|
1967
|
+
37 -1.7178 2.00000
|
1968
|
+
38 -1.6704 2.00000
|
1969
|
+
39 -1.5109 2.00000
|
1970
|
+
40 -1.4246 2.00000
|
1971
|
+
41 -1.2057 2.00000
|
1972
|
+
42 -1.0021 2.00000
|
1973
|
+
43 -0.9242 2.00000
|
1974
|
+
44 -0.8176 2.00000
|
1975
|
+
45 -0.7760 2.00000
|
1976
|
+
46 -0.5119 2.00000
|
1977
|
+
47 -0.4438 2.00000
|
1978
|
+
48 -0.3957 2.00000
|
1979
|
+
49 -0.2254 2.00000
|
1980
|
+
50 -0.1151 2.00000
|
1981
|
+
51 5.5770 0.00000
|
1982
|
+
52 5.7381 0.00000
|
1983
|
+
53 6.7453 0.00000
|
1984
|
+
54 6.9707 0.00000
|
1985
|
+
55 7.2397 0.00000
|
1986
|
+
56 7.5331 0.00000
|
1987
|
+
57 7.8238 0.00000
|
1988
|
+
58 8.1373 0.00000
|
1989
|
+
59 8.8442 0.00000
|
1990
|
+
60 9.2324 0.00000
|
1991
|
+
|
1992
|
+
k-point 13 : 0.1250 -0.3750 0.3750
|
1993
|
+
band No. band energies occupation
|
1994
|
+
1 -43.3743 2.00000
|
1995
|
+
2 -43.3626 2.00000
|
1996
|
+
3 -42.9340 2.00000
|
1997
|
+
4 -42.9051 2.00000
|
1998
|
+
5 -42.5894 2.00000
|
1999
|
+
6 -42.5341 2.00000
|
2000
|
+
7 -42.0993 2.00000
|
2001
|
+
8 -42.0938 2.00000
|
2002
|
+
9 -22.9761 2.00000
|
2003
|
+
10 -22.9611 2.00000
|
2004
|
+
11 -22.9241 2.00000
|
2005
|
+
12 -22.7686 2.00000
|
2006
|
+
13 -22.7246 2.00000
|
2007
|
+
14 -22.6939 2.00000
|
2008
|
+
15 -22.6820 2.00000
|
2009
|
+
16 -22.6649 2.00000
|
2010
|
+
17 -22.4804 2.00000
|
2011
|
+
18 -22.4705 2.00000
|
2012
|
+
19 -17.3234 2.00000
|
2013
|
+
20 -16.9790 2.00000
|
2014
|
+
21 -16.1674 2.00000
|
2015
|
+
22 -15.9619 2.00000
|
2016
|
+
23 -15.8293 2.00000
|
2017
|
+
24 -15.7407 2.00000
|
2018
|
+
25 -15.6765 2.00000
|
2019
|
+
26 -15.4006 2.00000
|
2020
|
+
27 -6.1384 2.00000
|
2021
|
+
28 -5.8766 2.00000
|
2022
|
+
29 -3.4207 2.00000
|
2023
|
+
30 -3.3135 2.00000
|
2024
|
+
31 -3.0702 2.00000
|
2025
|
+
32 -2.9841 2.00000
|
2026
|
+
33 -2.8889 2.00000
|
2027
|
+
34 -2.5704 2.00000
|
2028
|
+
35 -1.8909 2.00000
|
2029
|
+
36 -1.7514 2.00000
|
2030
|
+
37 -1.6676 2.00000
|
2031
|
+
38 -1.5675 2.00000
|
2032
|
+
39 -1.4749 2.00000
|
2033
|
+
40 -1.3384 2.00000
|
2034
|
+
41 -1.2359 2.00000
|
2035
|
+
42 -0.9977 2.00000
|
2036
|
+
43 -0.8370 2.00000
|
2037
|
+
44 -0.7308 2.00000
|
2038
|
+
45 -0.6691 2.00000
|
2039
|
+
46 -0.5442 2.00000
|
2040
|
+
47 -0.4920 2.00000
|
2041
|
+
48 -0.4648 2.00000
|
2042
|
+
49 -0.2617 2.00000
|
2043
|
+
50 -0.0927 2.00000
|
2044
|
+
51 5.2323 0.00000
|
2045
|
+
52 5.6847 0.00000
|
2046
|
+
53 6.3702 0.00000
|
2047
|
+
54 6.9061 0.00000
|
2048
|
+
55 7.2788 0.00000
|
2049
|
+
56 7.4113 0.00000
|
2050
|
+
57 7.7722 0.00000
|
2051
|
+
58 8.1844 0.00000
|
2052
|
+
59 8.7315 0.00000
|
2053
|
+
60 9.2340 0.00000
|
2054
|
+
|
2055
|
+
k-point 14 : 0.3750 -0.3750 0.3750
|
2056
|
+
band No. band energies occupation
|
2057
|
+
1 -43.3731 2.00000
|
2058
|
+
2 -43.3638 2.00000
|
2059
|
+
3 -42.9336 2.00000
|
2060
|
+
4 -42.9055 2.00000
|
2061
|
+
5 -42.5894 2.00000
|
2062
|
+
6 -42.5341 2.00000
|
2063
|
+
7 -42.0977 2.00000
|
2064
|
+
8 -42.0954 2.00000
|
2065
|
+
9 -22.9761 2.00000
|
2066
|
+
10 -22.9611 2.00000
|
2067
|
+
11 -22.9241 2.00000
|
2068
|
+
12 -22.7686 2.00000
|
2069
|
+
13 -22.7246 2.00000
|
2070
|
+
14 -22.6939 2.00000
|
2071
|
+
15 -22.6820 2.00000
|
2072
|
+
16 -22.6649 2.00000
|
2073
|
+
17 -22.4804 2.00000
|
2074
|
+
18 -22.4705 2.00000
|
2075
|
+
19 -17.3182 2.00000
|
2076
|
+
20 -16.9775 2.00000
|
2077
|
+
21 -16.1774 2.00000
|
2078
|
+
22 -15.9372 2.00000
|
2079
|
+
23 -15.8500 2.00000
|
2080
|
+
24 -15.7381 2.00000
|
2081
|
+
25 -15.6836 2.00000
|
2082
|
+
26 -15.4044 2.00000
|
2083
|
+
27 -6.0691 2.00000
|
2084
|
+
28 -5.8179 2.00000
|
2085
|
+
29 -3.4688 2.00000
|
2086
|
+
30 -3.2844 2.00000
|
2087
|
+
31 -3.0389 2.00000
|
2088
|
+
32 -2.8680 2.00000
|
2089
|
+
33 -2.8246 2.00000
|
2090
|
+
34 -2.5641 2.00000
|
2091
|
+
35 -2.0298 2.00000
|
2092
|
+
36 -1.8499 2.00000
|
2093
|
+
37 -1.7821 2.00000
|
2094
|
+
38 -1.6541 2.00000
|
2095
|
+
39 -1.4692 2.00000
|
2096
|
+
40 -1.4124 2.00000
|
2097
|
+
41 -1.1757 2.00000
|
2098
|
+
42 -1.0000 2.00000
|
2099
|
+
43 -0.8951 2.00000
|
2100
|
+
44 -0.8145 2.00000
|
2101
|
+
45 -0.7516 2.00000
|
2102
|
+
46 -0.5234 2.00000
|
2103
|
+
47 -0.4723 2.00000
|
2104
|
+
48 -0.4218 2.00000
|
2105
|
+
49 -0.2390 2.00000
|
2106
|
+
50 -0.1406 2.00000
|
2107
|
+
51 5.4483 0.00000
|
2108
|
+
52 5.7738 0.00000
|
2109
|
+
53 6.7088 0.00000
|
2110
|
+
54 7.0548 0.00000
|
2111
|
+
55 7.4379 0.00000
|
2112
|
+
56 7.5133 0.00000
|
2113
|
+
57 7.8225 0.00000
|
2114
|
+
58 8.0804 0.00000
|
2115
|
+
59 8.8486 0.00000
|
2116
|
+
60 9.1590 0.00000
|
2117
|
+
|
2118
|
+
k-point 15 : 0.1250 -0.1250 0.3750
|
2119
|
+
band No. band energies occupation
|
2120
|
+
1 -43.3743 2.00000
|
2121
|
+
2 -43.3626 2.00000
|
2122
|
+
3 -42.9340 2.00000
|
2123
|
+
4 -42.9051 2.00000
|
2124
|
+
5 -42.5894 2.00000
|
2125
|
+
6 -42.5342 2.00000
|
2126
|
+
7 -42.0993 2.00000
|
2127
|
+
8 -42.0938 2.00000
|
2128
|
+
9 -22.9762 2.00000
|
2129
|
+
10 -22.9610 2.00000
|
2130
|
+
11 -22.9244 2.00000
|
2131
|
+
12 -22.7686 2.00000
|
2132
|
+
13 -22.7246 2.00000
|
2133
|
+
14 -22.6944 2.00000
|
2134
|
+
15 -22.6820 2.00000
|
2135
|
+
16 -22.6653 2.00000
|
2136
|
+
17 -22.4804 2.00000
|
2137
|
+
18 -22.4706 2.00000
|
2138
|
+
19 -17.3480 2.00000
|
2139
|
+
20 -17.0324 2.00000
|
2140
|
+
21 -16.1672 2.00000
|
2141
|
+
22 -15.8810 2.00000
|
2142
|
+
23 -15.8315 2.00000
|
2143
|
+
24 -15.6926 2.00000
|
2144
|
+
25 -15.6722 2.00000
|
2145
|
+
26 -15.4092 2.00000
|
2146
|
+
27 -6.1397 2.00000
|
2147
|
+
28 -5.8293 2.00000
|
2148
|
+
29 -3.5382 2.00000
|
2149
|
+
30 -3.3599 2.00000
|
2150
|
+
31 -3.2447 2.00000
|
2151
|
+
32 -3.1138 2.00000
|
2152
|
+
33 -2.9117 2.00000
|
2153
|
+
34 -2.6836 2.00000
|
2154
|
+
35 -1.9078 2.00000
|
2155
|
+
36 -1.7981 2.00000
|
2156
|
+
37 -1.6089 2.00000
|
2157
|
+
38 -1.5480 2.00000
|
2158
|
+
39 -1.4313 2.00000
|
2159
|
+
40 -1.3600 2.00000
|
2160
|
+
41 -1.1475 2.00000
|
2161
|
+
42 -1.0313 2.00000
|
2162
|
+
43 -0.8894 2.00000
|
2163
|
+
44 -0.7273 2.00000
|
2164
|
+
45 -0.5840 2.00000
|
2165
|
+
46 -0.5286 2.00000
|
2166
|
+
47 -0.4085 2.00000
|
2167
|
+
48 -0.3470 2.00000
|
2168
|
+
49 -0.1916 2.00000
|
2169
|
+
50 -0.0657 2.00000
|
2170
|
+
51 4.8989 0.00000
|
2171
|
+
52 5.6385 0.00000
|
2172
|
+
53 6.4684 0.00000
|
2173
|
+
54 7.1469 0.00000
|
2174
|
+
55 7.4972 0.00000
|
2175
|
+
56 7.7986 0.00000
|
2176
|
+
57 8.0850 0.00000
|
2177
|
+
58 8.4250 0.00000
|
2178
|
+
59 8.9704 0.00000
|
2179
|
+
60 9.4670 0.00000
|
2180
|
+
|
2181
|
+
k-point 16 : 0.3750 -0.1250 0.3750
|
2182
|
+
band No. band energies occupation
|
2183
|
+
1 -43.3731 2.00000
|
2184
|
+
2 -43.3638 2.00000
|
2185
|
+
3 -42.9336 2.00000
|
2186
|
+
4 -42.9055 2.00000
|
2187
|
+
5 -42.5894 2.00000
|
2188
|
+
6 -42.5342 2.00000
|
2189
|
+
7 -42.0977 2.00000
|
2190
|
+
8 -42.0954 2.00000
|
2191
|
+
9 -22.9762 2.00000
|
2192
|
+
10 -22.9610 2.00000
|
2193
|
+
11 -22.9244 2.00000
|
2194
|
+
12 -22.7686 2.00000
|
2195
|
+
13 -22.7246 2.00000
|
2196
|
+
14 -22.6944 2.00000
|
2197
|
+
15 -22.6820 2.00000
|
2198
|
+
16 -22.6653 2.00000
|
2199
|
+
17 -22.4804 2.00000
|
2200
|
+
18 -22.4706 2.00000
|
2201
|
+
19 -17.3410 2.00000
|
2202
|
+
20 -17.0305 2.00000
|
2203
|
+
21 -16.1807 2.00000
|
2204
|
+
22 -15.8833 2.00000
|
2205
|
+
23 -15.8418 2.00000
|
2206
|
+
24 -15.6894 2.00000
|
2207
|
+
25 -15.6646 2.00000
|
2208
|
+
26 -15.4083 2.00000
|
2209
|
+
27 -6.0738 2.00000
|
2210
|
+
28 -5.7750 2.00000
|
2211
|
+
29 -3.5503 2.00000
|
2212
|
+
30 -3.3835 2.00000
|
2213
|
+
31 -3.2583 2.00000
|
2214
|
+
32 -3.0804 2.00000
|
2215
|
+
33 -2.8727 2.00000
|
2216
|
+
34 -2.6874 2.00000
|
2217
|
+
35 -1.9669 2.00000
|
2218
|
+
36 -1.8166 2.00000
|
2219
|
+
37 -1.6820 2.00000
|
2220
|
+
38 -1.5807 2.00000
|
2221
|
+
39 -1.3923 2.00000
|
2222
|
+
40 -1.3139 2.00000
|
2223
|
+
41 -1.1339 2.00000
|
2224
|
+
42 -0.9875 2.00000
|
2225
|
+
43 -0.9188 2.00000
|
2226
|
+
44 -0.7709 2.00000
|
2227
|
+
45 -0.7205 2.00000
|
2228
|
+
46 -0.4841 2.00000
|
2229
|
+
47 -0.4411 2.00000
|
2230
|
+
48 -0.3511 2.00000
|
2231
|
+
49 -0.2483 2.00000
|
2232
|
+
50 -0.2019 2.00000
|
2233
|
+
51 5.2573 0.00000
|
2234
|
+
52 5.6432 0.00000
|
2235
|
+
53 6.7044 0.00000
|
2236
|
+
54 7.0315 0.00000
|
2237
|
+
55 7.7862 0.00000
|
2238
|
+
56 8.1649 0.00000
|
2239
|
+
57 8.3204 0.00000
|
2240
|
+
58 8.5517 0.00000
|
2241
|
+
59 8.9743 0.00000
|
2242
|
+
60 9.1505 0.00000
|
2243
|
+
|
2244
|
+
|
2245
|
+
--------------------------------------------------------------------------------------------------------
|
2246
|
+
|
2247
|
+
|
2248
|
+
soft charge-density along one line, spin component 1
|
2249
|
+
0 1 2 3 4 5 6 7 8 9
|
2250
|
+
total charge-density along one line
|
2251
|
+
|
2252
|
+
pseudopotential strength for first ion, spin component: 1
|
2253
|
+
-49.882 0.000 9.675 0.000 0.002 0.000 -0.006 0.000 0.001 0.000 0.003 0.000 -0.009 0.000 0.001 0.000
|
2254
|
+
9.675 0.000 -0.648 0.000 -0.001 0.000 0.005 0.000 -0.001 0.000 -0.001 0.000 0.004 0.000 -0.001 0.000
|
2255
|
+
0.002 0.000 -0.001 0.000 -0.554 0.000 0.002 0.000 -0.001 0.000 0.261 0.000 0.000 0.000 0.000 0.000
|
2256
|
+
-0.006 0.000 0.005 0.000 0.002 0.000 -0.551 0.000 -0.001 0.000 0.000 0.000 0.263 0.000 0.000 0.000
|
2257
|
+
0.001 0.000 -0.001 0.000 -0.001 0.000 -0.001 0.000 -0.555 0.000 0.000 0.000 0.000 0.000 0.262 0.000
|
2258
|
+
0.003 0.000 -0.001 0.000 0.261 0.000 0.000 0.000 0.000 0.000 1.918 0.000 0.000 0.000 0.000 0.000
|
2259
|
+
-0.009 0.000 0.004 0.000 0.000 0.000 0.263 0.000 0.000 0.000 0.000 0.000 1.919 0.000 0.000 0.000
|
2260
|
+
0.001 0.000 -0.001 0.000 0.000 0.000 0.000 0.000 0.262 0.000 0.000 0.000 0.000 0.000 1.919 0.000
|
2261
|
+
total augmentation occupancy for first ion, spin component: 1
|
2262
|
+
2.019 0.128 0.001 -0.004 0.001 -0.001 0.004 -0.001
|
2263
|
+
0.128 0.879 0.009 -0.054 0.008 0.000 0.010 -0.001
|
2264
|
+
0.001 0.009 0.098 -0.015 0.009 -0.018 0.003 -0.001
|
2265
|
+
-0.004 -0.054 -0.015 0.085 0.007 0.003 -0.015 -0.001
|
2266
|
+
0.001 0.008 0.009 0.007 0.120 -0.001 -0.001 -0.022
|
2267
|
+
-0.001 0.000 -0.018 0.003 -0.001 0.004 -0.001 0.000
|
2268
|
+
0.004 0.010 0.003 -0.015 -0.001 -0.001 0.003 0.000
|
2269
|
+
-0.001 -0.001 -0.001 -0.001 -0.022 0.000 0.000 0.004
|
2270
|
+
|
2271
|
+
|
2272
|
+
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
2273
|
+
|
2274
|
+
|
2275
|
+
|
2276
|
+
|
2277
|
+
--------------------------------------------------------------------------------------------------------
|
2278
|
+
|
2279
|
+
|
2280
|
+
CHARGE: VPU time 5.37: CPU time 5.37
|
2281
|
+
FORLOC: VPU time 0.47: CPU time 0.47
|
2282
|
+
FORNL : VPU time 31.31: CPU time 31.35
|
2283
|
+
STRESS: VPU time 83.00: CPU time 83.11
|
2284
|
+
FORCOR: VPU time 1.48: CPU time 1.48
|
2285
|
+
FORHAR: VPU time 0.79: CPU time 0.79
|
2286
|
+
MIXING: VPU time 0.09: CPU time 0.09
|
2287
|
+
|
2288
|
+
|
2289
|
+
--------------------------------------------------------------------------------------------------------
|
2290
|
+
|
2291
|
+
|
2292
|
+
|
2293
|
+
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
|
2294
|
+
---------------------------------------------------
|
2295
|
+
free energy TOTEN = -97.870407 eV
|
2296
|
+
|
2297
|
+
energy without entropy= -97.870407 energy(sigma->0) = -97.870407
|
2298
|
+
|
2299
|
+
|
2300
|
+
FORCE on cell =-STRESS in cart. coord. units (eV/reduce length):
|
2301
|
+
Direction X Y Z XY YZ ZX
|
2302
|
+
--------------------------------------------------------------------------------------
|
2303
|
+
Alpha Z 351.27 351.27 351.27
|
2304
|
+
Ewald -1820.10 -1770.42 -1777.53 0.00 173.75 0.00
|
2305
|
+
Hartree 1065.98 1111.17 1056.24 0.00 113.33 0.00
|
2306
|
+
E(xc) -505.81 -505.72 -505.55 0.00 0.15 0.00
|
2307
|
+
Local -370.21 -467.39 -396.76 0.00 -282.50 0.00
|
2308
|
+
n-local -4.39 -3.77 -4.24 0.00 1.61 0.00
|
2309
|
+
augment 178.69 179.16 177.47 0.00 -1.05 0.00
|
2310
|
+
Kinetic 1104.49 1105.64 1099.06 0.01 -5.32 -0.11
|
2311
|
+
-------------------------------------------------------------------------------------
|
2312
|
+
Total -0.08 -0.07 -0.04 0.00 -0.03 0.00
|
2313
|
+
in kB -0.65 -0.57 -0.36 0.00 -0.26 0.00
|
2314
|
+
external pressure = -0.53 kB Pullay stress = 0.00 kB
|
2315
|
+
|
2316
|
+
|
2317
|
+
VOLUME and BASIS-vectors are now :
|
2318
|
+
-----------------------------------------------------------------------------
|
2319
|
+
energy-cutoff : 400.00
|
2320
|
+
volume of cell : 189.57
|
2321
|
+
direct lattice vectors reciprocal lattice vectors
|
2322
|
+
6.414228945 0.000000000 0.000000000 0.155903384 0.000000000 0.000000000
|
2323
|
+
0.000000000 5.336996137 -0.035023814 0.000000000 0.187381661 0.001576155
|
2324
|
+
0.000000000 -0.046583564 5.538102111 0.000000000 0.001185031 0.180577242
|
2325
|
+
|
2326
|
+
length of vectors
|
2327
|
+
6.414228945 5.337111057 5.538298026 0.155903384 0.187388290 0.180581130
|
2328
|
+
|
2329
|
+
|
2330
|
+
FORCES acting on ions
|
2331
|
+
electron-ion (+dipol) ewald-force non-local-force convergence-correction
|
2332
|
+
-----------------------------------------------------------------------------------------------
|
2333
|
+
0.565E+01 0.296E+01 -.115E+02 -.539E+01 -.253E+01 0.981E+01 -.257E+00 -.413E+00 0.169E+01 -.258E-03 -.477E-03 0.117E-03
|
2334
|
+
-.565E+01 0.296E+01 -.115E+02 0.539E+01 -.253E+01 0.981E+01 0.257E+00 -.413E+00 0.169E+01 0.258E-03 -.477E-03 0.117E-03
|
2335
|
+
-.418E-13 -.328E+02 -.394E+02 0.773E-13 0.312E+02 0.391E+02 0.249E-18 0.161E+01 0.335E+00 0.263E-13 0.108E-02 0.941E-03
|
2336
|
+
-.237E+02 -.818E+01 0.356E+00 0.229E+02 0.870E+01 0.152E+01 0.736E+00 -.518E+00 -.187E+01 0.349E-03 0.534E-03 -.204E-03
|
2337
|
+
0.237E+02 -.818E+01 0.356E+00 -.229E+02 0.870E+01 0.152E+01 -.736E+00 -.518E+00 -.187E+01 -.349E-03 0.534E-03 -.204E-03
|
2338
|
+
0.716E-13 0.213E+02 -.128E+02 -.247E-12 -.207E+02 0.119E+02 -.159E-18 -.657E+00 0.886E+00 -.124E-13 -.692E-03 0.120E-03
|
2339
|
+
0.365E+02 -.266E+01 -.174E+01 -.363E+02 0.326E+01 0.103E+01 -.230E+00 -.602E+00 0.706E+00 -.900E-03 0.305E-03 0.235E-03
|
2340
|
+
-.365E+02 -.266E+01 -.174E+01 0.363E+02 0.326E+01 0.103E+01 0.230E+00 -.602E+00 0.706E+00 0.900E-03 0.305E-03 0.235E-03
|
2341
|
+
-.828E-13 -.267E+01 0.613E+02 0.579E-12 -.215E-01 -.582E+02 -.381E-19 0.269E+01 -.313E+01 -.559E-13 -.380E-02 -.609E-03
|
2342
|
+
0.193E-11 0.411E+02 0.107E+02 -.429E-11 -.435E+02 -.132E+02 -.402E-19 0.246E+01 0.252E+01 -.120E-12 -.113E-02 0.134E-02
|
2343
|
+
0.261E-12 -.180E+03 0.423E+02 -.125E-11 0.202E+03 -.440E+02 -.263E-18 -.219E+02 0.166E+01 0.308E-13 0.690E-02 -.155E-02
|
2344
|
+
-.201E+03 0.675E+02 0.836E+02 0.224E+03 -.755E+02 -.951E+02 -.236E+02 0.803E+01 0.115E+02 0.255E-02 -.435E-02 -.100E-02
|
2345
|
+
0.201E+03 0.675E+02 0.836E+02 -.224E+03 -.755E+02 -.951E+02 0.236E+02 0.803E+01 0.115E+02 -.255E-02 -.435E-02 -.100E-02
|
2346
|
+
0.124E-11 -.135E+02 -.232E+03 -.419E-11 0.153E+02 0.257E+03 -.779E-19 -.176E+01 -.248E+02 0.272E-13 0.163E-02 0.996E-03
|
2347
|
+
0.503E-12 0.233E+03 0.117E+03 -.367E-12 -.263E+03 -.132E+03 -.722E-18 0.293E+02 0.153E+02 -.367E-13 -.288E-02 -.222E-03
|
2348
|
+
0.183E+03 -.115E+03 0.767E+02 -.204E+03 0.128E+03 -.852E+02 0.205E+02 -.130E+02 0.856E+01 -.280E-02 0.223E-02 -.547E-03
|
2349
|
+
-.183E+03 -.115E+03 0.767E+02 0.204E+03 0.128E+03 -.852E+02 -.205E+02 -.130E+02 0.856E+01 0.280E-02 0.223E-02 -.547E-03
|
2350
|
+
-.775E-13 0.412E+02 -.247E+03 0.212E-12 -.458E+02 0.275E+03 0.961E-19 0.455E+01 -.284E+02 0.481E-13 -.180E-02 0.307E-02
|
2351
|
+
-----------------------------------------------------------------------------------------------
|
2352
|
+
0.208E-11 -.333E+01 -.554E+01 -.720E-13 -.284E-13 -.568E-13 -.355E-14 0.335E+01 0.553E+01 0.461E-14 -.420E-02 0.129E-02
|
2353
|
+
|
2354
|
+
|
2355
|
+
POSITION TOTAL-FORCE (eV/Angst)
|
2356
|
+
-----------------------------------------------------------------------------------
|
2357
|
+
1.58937 3.64160 2.68259 -0.001844 0.011674 -0.001231
|
2358
|
+
4.82486 3.64160 2.68259 0.001844 0.011674 -0.001231
|
2359
|
+
0.00000 0.80734 1.83537 0.000000 0.005267 -0.006500
|
2360
|
+
1.84053 1.97124 0.47954 0.001563 0.003523 0.005557
|
2361
|
+
4.57370 1.97124 0.47954 -0.001563 0.003523 0.005557
|
2362
|
+
3.20711 4.44951 5.41813 0.000000 -0.007934 -0.005166
|
2363
|
+
1.24007 1.68067 4.10951 0.002132 -0.002948 -0.002303
|
2364
|
+
5.17416 1.68067 4.10951 -0.002132 -0.002948 -0.002303
|
2365
|
+
0.00000 4.28882 5.49575 0.000000 -0.008120 -0.009293
|
2366
|
+
3.20711 0.77563 2.82086 0.000000 -0.014903 -0.003027
|
2367
|
+
0.00000 0.75918 5.25599 0.000000 -0.008579 0.008644
|
2368
|
+
1.45125 3.48550 4.81807 -0.007177 -0.001740 0.003465
|
2369
|
+
4.96298 3.48550 4.81807 0.007177 -0.001740 0.003465
|
2370
|
+
3.20711 0.96348 4.63916 0.000000 0.008433 -0.009707
|
2371
|
+
3.20711 4.51648 2.07051 0.000000 0.012018 -0.001617
|
2372
|
+
1.72319 1.65174 2.30946 0.000975 -0.001482 0.007627
|
2373
|
+
4.69104 1.65174 2.30946 -0.000975 -0.001482 0.007627
|
2374
|
+
0.00000 4.21638 1.73033 0.000000 -0.004236 0.000436
|
2375
|
+
-----------------------------------------------------------------------------------
|
2376
|
+
total drift: 0.000000 0.017987 -0.004723
|
2377
|
+
|
2378
|
+
|
2379
|
+
--------------------------------------------------------------------------------------------------------
|
2380
|
+
|
2381
|
+
|
2382
|
+
|
2383
|
+
|
2384
|
+
--------------------------------------------------------------------------------------------------------
|
2385
|
+
|
2386
|
+
|
2387
|
+
|
2388
|
+
reached required accuracy - stopping structural energy minimisation
|
2389
|
+
writing wavefunctions
|
2390
|
+
LOOP+: VPU time 1266.84: CPU time 1272.23
|
2391
|
+
|
2392
|
+
|
2393
|
+
General timing and accounting informations for this job:
|
2394
|
+
========================================================
|
2395
|
+
|
2396
|
+
Total CPU time used (sec): 1294.973
|
2397
|
+
User time (sec): 1251.798
|
2398
|
+
System time (sec): 43.175
|
2399
|
+
Elapsed time (sec): 1300.804
|
2400
|
+
|
2401
|
+
Maximum memory used (kb): 331044.
|
2402
|
+
Average memory used (kb): 0.
|
2403
|
+
|
2404
|
+
Minor page faults: 12346088
|
2405
|
+
Major page faults: 11
|
2406
|
+
Voluntary context switches: 349
|