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 +1,3541 @@
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vasp.4.6.31 08Feb07 complex
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executed on LinuxIFC date 2011.01.15 23:53:04
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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 0.196 0.668 0.632- 16 2.00 12 2.02 15 2.05 11 2.15 5 2.59
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2 0.648 0.532 0.441- 17 1.93 13 2.04 14 2.09 15 2.17 8 2.37
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3 0.923 0.149 0.276- 17 1.85 16 1.88 18 1.95 4 2.50 10 2.61 9 2.72
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4 0.258 0.313 0.193- 12 1.94 16 1.98 14 2.08 18 2.20 3 2.50 7 2.58
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5 0.194 0.241 0.668- 12 1.91 16 2.01 11 2.02 14 2.03 8 2.44 1 2.59
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+
6 0.961 0.484 0.940- 17 1.90 13 1.92 12 1.93 7 2.57
|
224
|
+
7 0.253 0.735 0.139- 12 1.86 15 1.91 18 1.95 6 2.57 4 2.58
|
225
|
+
8 0.498 0.460 0.808- 12 1.84 13 1.89 14 2.07 2 2.37 5 2.44
|
226
|
+
9 0.781 0.911 0.858- 13 1.76 11 1.96 18 2.42 3 2.72 10 2.76
|
227
|
+
10 0.584 0.015 0.442- 15 1.77 14 1.78 3 2.61 9 2.76
|
228
|
+
11 0.060 0.963 0.784- 18 1.55 9 1.96 5 2.02 1 2.15
|
229
|
+
12 0.244 0.485 0.913- 8 1.84 7 1.86 5 1.91 6 1.93 4 1.94 1 2.02
|
230
|
+
13 0.745 0.619 0.792- 9 1.76 8 1.89 6 1.92 2 2.04
|
231
|
+
14 0.448 0.261 0.483- 10 1.78 5 2.03 8 2.07 4 2.08 2 2.09
|
232
|
+
15 0.422 0.772 0.424- 10 1.77 7 1.91 1 2.05 2 2.17
|
233
|
+
16 0.056 0.412 0.424- 17 1.53 3 1.88 4 1.98 1 2.00 5 2.01
|
234
|
+
17 0.877 0.449 0.260- 16 1.53 3 1.85 6 1.90 2 1.93
|
235
|
+
18 0.104 0.990 0.061- 11 1.55 7 1.95 3 1.95 4 2.20 9 2.42
|
236
|
+
|
237
|
+
LATTYP: Found a triclinic cell.
|
238
|
+
ALAT = 8.5368328501
|
239
|
+
B/A-ratio = 0.7030714160
|
240
|
+
C/A-ratio = 1.0401956184
|
241
|
+
COS(alpha) = 0.0161763475
|
242
|
+
COS(beta) = 0.4310461741
|
243
|
+
COS(gamma) = 0.7641501305
|
244
|
+
|
245
|
+
Lattice vectors:
|
246
|
+
|
247
|
+
A1 = ( -0.1745316345, 6.1255543961, -5.9434533026)
|
248
|
+
A2 = ( -0.2010288968, 5.9843251708, -0.4141033322)
|
249
|
+
A3 = ( 6.7908082106, -0.0237424752, -5.7217424035)
|
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
|
+
triclinic supercell.
|
258
|
+
|
259
|
+
|
260
|
+
Subroutine GETGRP returns: Found 1 space group operations
|
261
|
+
(whereof 1 operations were pure point group operations)
|
262
|
+
out of a pool of 2 trial point group operations.
|
263
|
+
|
264
|
+
|
265
|
+
The static configuration has the point symmetry C_1 .
|
266
|
+
|
267
|
+
Analysis of symmetry for dynamics (positions and initial velocities):
|
268
|
+
|
269
|
+
Subroutine DYNSYM returns: Found 1 space group operations
|
270
|
+
(whereof 1 operations were pure point group operations)
|
271
|
+
out of a pool of 1 trial space group operations
|
272
|
+
(whereof 1 operations were pure point group operations)
|
273
|
+
and found also 1 'primitive' translations
|
274
|
+
|
275
|
+
|
276
|
+
The dynamic configuration has the point symmetry C_1 .
|
277
|
+
|
278
|
+
|
279
|
+
KPOINTS: Automatic mesh
|
280
|
+
|
281
|
+
Automatic generation of k-mesh.
|
282
|
+
|
283
|
+
Subroutine IBZKPT returns following result:
|
284
|
+
===========================================
|
285
|
+
|
286
|
+
Found 32 irreducible k-points:
|
287
|
+
|
288
|
+
Following reciprocal coordinates:
|
289
|
+
Coordinates Weight
|
290
|
+
0.125000 0.125000 0.125000 2.000000
|
291
|
+
0.375000 0.125000 0.125000 2.000000
|
292
|
+
-0.375000 0.125000 0.125000 2.000000
|
293
|
+
-0.125000 0.125000 0.125000 2.000000
|
294
|
+
0.125000 0.375000 0.125000 2.000000
|
295
|
+
0.375000 0.375000 0.125000 2.000000
|
296
|
+
-0.375000 0.375000 0.125000 2.000000
|
297
|
+
-0.125000 0.375000 0.125000 2.000000
|
298
|
+
0.125000 -0.375000 0.125000 2.000000
|
299
|
+
0.375000 -0.375000 0.125000 2.000000
|
300
|
+
-0.375000 -0.375000 0.125000 2.000000
|
301
|
+
-0.125000 -0.375000 0.125000 2.000000
|
302
|
+
0.125000 -0.125000 0.125000 2.000000
|
303
|
+
0.375000 -0.125000 0.125000 2.000000
|
304
|
+
-0.375000 -0.125000 0.125000 2.000000
|
305
|
+
-0.125000 -0.125000 0.125000 2.000000
|
306
|
+
0.125000 0.125000 0.375000 2.000000
|
307
|
+
0.375000 0.125000 0.375000 2.000000
|
308
|
+
-0.375000 0.125000 0.375000 2.000000
|
309
|
+
-0.125000 0.125000 0.375000 2.000000
|
310
|
+
0.125000 0.375000 0.375000 2.000000
|
311
|
+
0.375000 0.375000 0.375000 2.000000
|
312
|
+
-0.375000 0.375000 0.375000 2.000000
|
313
|
+
-0.125000 0.375000 0.375000 2.000000
|
314
|
+
0.125000 -0.375000 0.375000 2.000000
|
315
|
+
0.375000 -0.375000 0.375000 2.000000
|
316
|
+
-0.375000 -0.375000 0.375000 2.000000
|
317
|
+
-0.125000 -0.375000 0.375000 2.000000
|
318
|
+
0.125000 -0.125000 0.375000 2.000000
|
319
|
+
0.375000 -0.125000 0.375000 2.000000
|
320
|
+
-0.375000 -0.125000 0.375000 2.000000
|
321
|
+
-0.125000 -0.125000 0.375000 2.000000
|
322
|
+
|
323
|
+
Following cartesian coordinates:
|
324
|
+
Coordinates Weight
|
325
|
+
0.019707 0.023162 0.023293 2.000000
|
326
|
+
0.056702 0.024419 0.023502 2.000000
|
327
|
+
-0.054284 0.020647 0.022874 2.000000
|
328
|
+
-0.017289 0.021904 0.023083 2.000000
|
329
|
+
0.020759 0.065047 0.024368 2.000000
|
330
|
+
0.057754 0.066304 0.024577 2.000000
|
331
|
+
-0.053232 0.062533 0.023949 2.000000
|
332
|
+
-0.016236 0.063790 0.024158 2.000000
|
333
|
+
0.017603 -0.060609 0.021143 2.000000
|
334
|
+
0.054598 -0.059352 0.021352 2.000000
|
335
|
+
-0.056388 -0.063124 0.020724 2.000000
|
336
|
+
-0.019393 -0.061867 0.020934 2.000000
|
337
|
+
0.018655 -0.018724 0.022218 2.000000
|
338
|
+
0.055650 -0.017467 0.022427 2.000000
|
339
|
+
-0.055336 -0.021238 0.021799 2.000000
|
340
|
+
-0.018341 -0.019981 0.022008 2.000000
|
341
|
+
0.021073 0.026342 0.068594 2.000000
|
342
|
+
0.058068 0.027600 0.068803 2.000000
|
343
|
+
-0.052918 0.023828 0.068175 2.000000
|
344
|
+
-0.015923 0.025085 0.068384 2.000000
|
345
|
+
0.022125 0.068228 0.069669 2.000000
|
346
|
+
0.059120 0.069485 0.069878 2.000000
|
347
|
+
-0.051866 0.065713 0.069250 2.000000
|
348
|
+
-0.014870 0.066971 0.069459 2.000000
|
349
|
+
0.018969 -0.057429 0.066444 2.000000
|
350
|
+
0.055964 -0.056171 0.066653 2.000000
|
351
|
+
-0.055022 -0.059943 0.066025 2.000000
|
352
|
+
-0.018027 -0.058686 0.066235 2.000000
|
353
|
+
0.020021 -0.015543 0.067519 2.000000
|
354
|
+
0.057016 -0.014286 0.067728 2.000000
|
355
|
+
-0.053970 -0.018058 0.067100 2.000000
|
356
|
+
-0.016975 -0.016800 0.067309 2.000000
|
357
|
+
|
358
|
+
|
359
|
+
|
360
|
+
--------------------------------------------------------------------------------------------------------
|
361
|
+
|
362
|
+
|
363
|
+
|
364
|
+
|
365
|
+
Dimension of arrays:
|
366
|
+
k-Points NKPTS = 32 number of bands NBANDS= 60
|
367
|
+
number of dos NEDOS = 301 number of ions NIONS = 18
|
368
|
+
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
|
369
|
+
total plane-waves NPLWV = 69120
|
370
|
+
max r-space proj IRMAX = 4503 max aug-charges IRDMAX= 83504
|
371
|
+
dimension x,y,z NGX = 48 NGY = 40 NGZ = 36
|
372
|
+
dimension x,y,z NGXF= 96 NGYF= 80 NGZF= 72
|
373
|
+
support grid NGXF= 192 NGYF= 160 NGZF= 144
|
374
|
+
ions per type = 8 2 8
|
375
|
+
NGX,Y,Z is equivalent to a cutoff of 11.79, 11.08, 10.82 a.u.
|
376
|
+
NGXF,Y,Z is equivalent to a cutoff of 23.58, 22.16, 21.64 a.u.
|
377
|
+
|
378
|
+
|
379
|
+
I would recommend the setting:
|
380
|
+
dimension x,y,z NGX = 44 NGY = 39 NGZ = 36
|
381
|
+
SYSTEM = (Li4 Ge O4)2 (P1) ~ POSCAR (VASP)
|
382
|
+
POSCAR = POSCAR of Li3Zn05GeO4
|
383
|
+
|
384
|
+
Startparameter for this run:
|
385
|
+
NWRITE = 2 write-flag & timer
|
386
|
+
PREC = accura medium, high low
|
387
|
+
ISTART = 0 job : 0-new 1-cont 2-samecut
|
388
|
+
ICHARG = 2 charge: 1-file 2-atom 10-const
|
389
|
+
ISPIN = 1 spin polarized calculation?
|
390
|
+
LNONCOLLINEAR = F non collinear calculations
|
391
|
+
LSORBIT = F spin-orbit coupling
|
392
|
+
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
|
393
|
+
LASPH = F aspherical Exc in radial PAW
|
394
|
+
METAGGA= F non-selfconsistent MetaGGA calc.
|
395
|
+
|
396
|
+
Electronic Relaxation 1
|
397
|
+
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 11.04 9.79 9.02*2*pi/ulx,y,z
|
398
|
+
ENINI = 400.0 initial cutoff
|
399
|
+
ENAUG = 531.4 eV augmentation charge cutoff
|
400
|
+
NELM = 60; NELMIN= 4; NELMDL= -5 # of ELM steps
|
401
|
+
EDIFF = 0.1E-04 stopping-criterion for ELM
|
402
|
+
LREAL = T real-space projection
|
403
|
+
LCOMPAT= F compatible to vasp.4.4
|
404
|
+
LREAL_COMPAT= F compatible to vasp.4.5.1-3
|
405
|
+
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
|
406
|
+
LMAXPAW = -100 max onsite density
|
407
|
+
LMAXMIX = 2 max onsite mixed and CHGCAR
|
408
|
+
VOSKOWN= 1 Vosko Wilk Nusair interpolation
|
409
|
+
ROPT = -0.00025 -0.00025 -0.00025
|
410
|
+
Ionic relaxation
|
411
|
+
EDIFFG = -.2E-01 stopping-criterion for IOM
|
412
|
+
NSW = 100 number of steps for IOM
|
413
|
+
NBLOCK = 1; KBLOCK = 100 inner block; outer block
|
414
|
+
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
|
415
|
+
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
|
416
|
+
ISIF = 3 stress and relaxation
|
417
|
+
IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb
|
418
|
+
ISYM = 2 0-nonsym 1-usesym 2-fastsym
|
419
|
+
LCORR = T Harris-Foulkes like correction to forces
|
420
|
+
|
421
|
+
POTIM = 0.50 time-step for ionic-motion
|
422
|
+
TEIN = 0.0 initial temperature
|
423
|
+
TEBEG = 0.0; TEEND = 0.0 temperature during run
|
424
|
+
SMASS = -3.00 Nose mass-parameter (am)
|
425
|
+
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps =****** mass= -0.105E-26a.u.
|
426
|
+
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
|
427
|
+
PSTRESS= 0.0 pullay stress
|
428
|
+
|
429
|
+
Mass of Ions in am
|
430
|
+
POMASS = 7.01 72.61 16.00
|
431
|
+
Ionic Valenz
|
432
|
+
ZVAL = 3.00 14.00 6.00
|
433
|
+
Atomic Wigner-Seitz radii
|
434
|
+
RWIGS = -1.00 -1.00 -1.00
|
435
|
+
NELECT = 100.0000 total number of electrons
|
436
|
+
NUPDOWN= -1.0000 fix difference up-down
|
437
|
+
|
438
|
+
DOS related values:
|
439
|
+
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
|
440
|
+
ISMEAR = 0; SIGMA = 0.01 broadening in eV -4-tet -1-fermi 0-gaus
|
441
|
+
|
442
|
+
Electronic relaxation 2 (details)
|
443
|
+
IALGO = 38 algorithm
|
444
|
+
LDIAG = T sub-space diagonalisation
|
445
|
+
IMIX = 4 mixing-type and parameters
|
446
|
+
AMIX = 0.40; BMIX = 1.00
|
447
|
+
AMIX_MAG = 1.60; BMIX_MAG = 1.00
|
448
|
+
AMIN = 0.10
|
449
|
+
WC = 100.; INIMIX= 1; MIXPRE= 1
|
450
|
+
|
451
|
+
Intra band minimization:
|
452
|
+
WEIMIN = 0.0010 energy-eigenvalue tresh-hold
|
453
|
+
EBREAK = 0.42E-07 absolut break condition
|
454
|
+
DEPER = 0.30 relativ break condition
|
455
|
+
|
456
|
+
TIME = 0.10 timestep for ELM
|
457
|
+
|
458
|
+
volume/ion in A,a.u. = 12.40 83.68
|
459
|
+
Fermi-wavevector in a.u.,eV,Ry = 1.252670 21.350019 1.569182
|
460
|
+
|
461
|
+
Second variation
|
462
|
+
LSECVAR= F do a second variation
|
463
|
+
|
464
|
+
Write flags
|
465
|
+
LWAVE = T write WAVECAR
|
466
|
+
LCHARG = T write CHGCAR
|
467
|
+
LVTOT = F write LOCPOT, local potential
|
468
|
+
LELF = F write electronic localiz. function (ELF)
|
469
|
+
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT)
|
470
|
+
|
471
|
+
|
472
|
+
Dipole corrections
|
473
|
+
IDIPOL = 0 1-x, 2-y, 3-z
|
474
|
+
LDIPOL = F correct potential
|
475
|
+
|
476
|
+
|
477
|
+
|
478
|
+
--------------------------------------------------------------------------------------------------------
|
479
|
+
|
480
|
+
|
481
|
+
conjugate gradient relaxation of ions
|
482
|
+
charge density will be updated during run
|
483
|
+
non-spin polarized calculation
|
484
|
+
Variant of blocked Davidson
|
485
|
+
Davidson routine will perform the subspace rotation
|
486
|
+
performe sub-space diagonalisation
|
487
|
+
after iterative eigenvector-optimisation
|
488
|
+
modified Broyden-mixing scheme, WC = 100.0
|
489
|
+
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
|
490
|
+
Hartree-type preconditioning will be used
|
491
|
+
using additional bands 10
|
492
|
+
real space projection scheme for non local part
|
493
|
+
use partial core corrections
|
494
|
+
calculate Harris-corrections to forces (improved forces if not selfconsistent
|
495
|
+
)
|
496
|
+
use gradient corrections
|
497
|
+
use of overlap-Matrix (Vanderbilt PP)
|
498
|
+
Gauss-broadening in eV SIGMA = 0.01
|
499
|
+
|
500
|
+
|
501
|
+
--------------------------------------------------------------------------------------------------------
|
502
|
+
|
503
|
+
|
504
|
+
energy-cutoff : 400.00
|
505
|
+
volume of cell : 223.21
|
506
|
+
direct lattice vectors reciprocal lattice vectors
|
507
|
+
6.764310948 -0.164971700 -0.192392433 0.147981192 0.005029029 0.000837593
|
508
|
+
-0.201028897 5.984325171 -0.414103332 0.004208395 0.167542106 0.004299484
|
509
|
+
-0.026497262 -0.141229225 5.529349970 0.005464145 0.012722525 0.181204225
|
510
|
+
|
511
|
+
length of vectors
|
512
|
+
6.769057033 6.002003160 5.531216764 0.148068990 0.167650092 0.181732470
|
513
|
+
|
514
|
+
|
515
|
+
|
516
|
+
k-points in units of 2pi/SCALE and weight: Automatic mesh
|
517
|
+
0.01970672 0.02316171 0.02329266 0.031
|
518
|
+
0.05670201 0.02441896 0.02350206 0.031
|
519
|
+
-0.05428388 0.02064719 0.02287387 0.031
|
520
|
+
-0.01728858 0.02190445 0.02308326 0.031
|
521
|
+
0.02075882 0.06504723 0.02436753 0.031
|
522
|
+
0.05775411 0.06630449 0.02457693 0.031
|
523
|
+
-0.05323178 0.06253272 0.02394874 0.031
|
524
|
+
-0.01623648 0.06378998 0.02415814 0.031
|
525
|
+
0.01760252 -0.06060935 0.02114292 0.031
|
526
|
+
0.05459782 -0.05935209 0.02135232 0.031
|
527
|
+
-0.05638808 -0.06312386 0.02072412 0.031
|
528
|
+
-0.01939278 -0.06186660 0.02093352 0.031
|
529
|
+
0.01865462 -0.01872382 0.02221779 0.031
|
530
|
+
0.05564992 -0.01746656 0.02242719 0.031
|
531
|
+
-0.05533598 -0.02123833 0.02179900 0.031
|
532
|
+
-0.01834068 -0.01998108 0.02200839 0.031
|
533
|
+
0.02107275 0.02634234 0.06859372 0.031
|
534
|
+
0.05806805 0.02759960 0.06880312 0.031
|
535
|
+
-0.05291784 0.02382782 0.06817492 0.031
|
536
|
+
-0.01592255 0.02508508 0.06838432 0.031
|
537
|
+
0.02212485 0.06822786 0.06966859 0.031
|
538
|
+
0.05912015 0.06948512 0.06987799 0.031
|
539
|
+
-0.05186574 0.06571335 0.06924979 0.031
|
540
|
+
-0.01487045 0.06697061 0.06945919 0.031
|
541
|
+
0.01896856 -0.05742871 0.06644398 0.031
|
542
|
+
0.05596385 -0.05617146 0.06665338 0.031
|
543
|
+
-0.05502204 -0.05994323 0.06602518 0.031
|
544
|
+
-0.01802674 -0.05868597 0.06623458 0.031
|
545
|
+
0.02002065 -0.01554319 0.06751885 0.031
|
546
|
+
0.05701595 -0.01428593 0.06772825 0.031
|
547
|
+
-0.05396994 -0.01805770 0.06710005 0.031
|
548
|
+
-0.01697464 -0.01680045 0.06730945 0.031
|
549
|
+
|
550
|
+
k-points in reciprocal lattice and weights: Automatic mesh
|
551
|
+
0.12500000 0.12500000 0.12500000 0.031
|
552
|
+
0.37500000 0.12500000 0.12500000 0.031
|
553
|
+
-0.37500000 0.12500000 0.12500000 0.031
|
554
|
+
-0.12500000 0.12500000 0.12500000 0.031
|
555
|
+
0.12500000 0.37500000 0.12500000 0.031
|
556
|
+
0.37500000 0.37500000 0.12500000 0.031
|
557
|
+
-0.37500000 0.37500000 0.12500000 0.031
|
558
|
+
-0.12500000 0.37500000 0.12500000 0.031
|
559
|
+
0.12500000 -0.37500000 0.12500000 0.031
|
560
|
+
0.37500000 -0.37500000 0.12500000 0.031
|
561
|
+
-0.37500000 -0.37500000 0.12500000 0.031
|
562
|
+
-0.12500000 -0.37500000 0.12500000 0.031
|
563
|
+
0.12500000 -0.12500000 0.12500000 0.031
|
564
|
+
0.37500000 -0.12500000 0.12500000 0.031
|
565
|
+
-0.37500000 -0.12500000 0.12500000 0.031
|
566
|
+
-0.12500000 -0.12500000 0.12500000 0.031
|
567
|
+
0.12500000 0.12500000 0.37500000 0.031
|
568
|
+
0.37500000 0.12500000 0.37500000 0.031
|
569
|
+
-0.37500000 0.12500000 0.37500000 0.031
|
570
|
+
-0.12500000 0.12500000 0.37500000 0.031
|
571
|
+
0.12500000 0.37500000 0.37500000 0.031
|
572
|
+
0.37500000 0.37500000 0.37500000 0.031
|
573
|
+
-0.37500000 0.37500000 0.37500000 0.031
|
574
|
+
-0.12500000 0.37500000 0.37500000 0.031
|
575
|
+
0.12500000 -0.37500000 0.37500000 0.031
|
576
|
+
0.37500000 -0.37500000 0.37500000 0.031
|
577
|
+
-0.37500000 -0.37500000 0.37500000 0.031
|
578
|
+
-0.12500000 -0.37500000 0.37500000 0.031
|
579
|
+
0.12500000 -0.12500000 0.37500000 0.031
|
580
|
+
0.37500000 -0.12500000 0.37500000 0.031
|
581
|
+
-0.37500000 -0.12500000 0.37500000 0.031
|
582
|
+
-0.12500000 -0.12500000 0.37500000 0.031
|
583
|
+
|
584
|
+
position of ions in fractional coordinates (direct lattice)
|
585
|
+
0.19569124 0.66825663 0.63182790
|
586
|
+
0.64772778 0.53232020 0.44057966
|
587
|
+
0.92305326 0.14855102 0.27640359
|
588
|
+
0.25807247 0.31302131 0.19268440
|
589
|
+
0.19413991 0.24068510 0.66760475
|
590
|
+
0.96128173 0.48355738 0.94049685
|
591
|
+
0.25250931 0.73532763 0.13926522
|
592
|
+
0.49752772 0.45964012 0.80831200
|
593
|
+
0.78127710 0.91062367 0.85796071
|
594
|
+
0.58393375 0.01517024 0.44230408
|
595
|
+
0.05955385 0.96327373 0.78376232
|
596
|
+
0.24441281 0.48541300 0.91312996
|
597
|
+
0.74450827 0.61907692 0.79218216
|
598
|
+
0.44814824 0.26104737 0.48294175
|
599
|
+
0.42167174 0.77245441 0.42412422
|
600
|
+
0.05629966 0.41182941 0.42383698
|
601
|
+
0.87660534 0.44856807 0.26046600
|
602
|
+
0.10358583 0.99043379 0.06131746
|
603
|
+
|
604
|
+
position of ions in cartesian coordinates (Angst):
|
605
|
+
1.17263578 3.87754890 3.17922079
|
606
|
+
4.26274625 3.01649770 2.09106563
|
607
|
+
6.20663226 0.69766370 1.28922825
|
608
|
+
1.67765051 1.80343396 0.88614514
|
609
|
+
1.24714838 1.31402498 3.55440077
|
610
|
+
6.38027890 2.60235468 4.81515019
|
611
|
+
1.55653925 4.33911443 0.41696362
|
612
|
+
3.25161317 2.55440068 4.18338084
|
613
|
+
5.07900595 5.19941041 4.21656092
|
614
|
+
3.93513996 -0.06801516 2.32702755
|
615
|
+
0.18842737 5.64402836 3.92334357
|
616
|
+
1.53150678 2.73558740 4.80098080
|
617
|
+
4.89064243 3.47005552 3.98065284
|
618
|
+
2.96613935 1.42005511 2.47603303
|
619
|
+
2.68579496 4.49315576 1.94412882
|
620
|
+
0.28680824 2.39537509 2.16217142
|
621
|
+
5.83255429 2.50297671 1.08580190
|
622
|
+
0.49995621 5.90132930 -0.09102535
|
623
|
+
|
624
|
+
|
625
|
+
|
626
|
+
--------------------------------------------------------------------------------------------------------
|
627
|
+
|
628
|
+
|
629
|
+
k-point 1 : 0.12500.12500.1250 plane waves: 4049
|
630
|
+
k-point 2 : 0.37500.12500.1250 plane waves: 4057
|
631
|
+
k-point 3 : -.37500.12500.1250 plane waves: 4042
|
632
|
+
k-point 4 : -.12500.12500.1250 plane waves: 4040
|
633
|
+
k-point 5 : 0.12500.37500.1250 plane waves: 4050
|
634
|
+
k-point 6 : 0.37500.37500.1250 plane waves: 4058
|
635
|
+
k-point 7 : -.37500.37500.1250 plane waves: 4056
|
636
|
+
k-point 8 : -.12500.37500.1250 plane waves: 4048
|
637
|
+
k-point 9 : 0.1250-.37500.1250 plane waves: 4065
|
638
|
+
k-point 10 : 0.3750-.37500.1250 plane waves: 4059
|
639
|
+
k-point 11 : -.3750-.37500.1250 plane waves: 4047
|
640
|
+
k-point 12 : -.1250-.37500.1250 plane waves: 4045
|
641
|
+
k-point 13 : 0.1250-.12500.1250 plane waves: 4055
|
642
|
+
k-point 14 : 0.3750-.12500.1250 plane waves: 4061
|
643
|
+
k-point 15 : -.3750-.12500.1250 plane waves: 4039
|
644
|
+
k-point 16 : -.1250-.12500.1250 plane waves: 4036
|
645
|
+
k-point 17 : 0.12500.12500.3750 plane waves: 4059
|
646
|
+
k-point 18 : 0.37500.12500.3750 plane waves: 4069
|
647
|
+
k-point 19 : -.37500.12500.3750 plane waves: 4054
|
648
|
+
k-point 20 : -.12500.12500.3750 plane waves: 4056
|
649
|
+
k-point 21 : 0.12500.37500.3750 plane waves: 4050
|
650
|
+
k-point 22 : 0.37500.37500.3750 plane waves: 4069
|
651
|
+
k-point 23 : -.37500.37500.3750 plane waves: 4068
|
652
|
+
k-point 24 : -.12500.37500.3750 plane waves: 4052
|
653
|
+
k-point 25 : 0.1250-.37500.3750 plane waves: 4066
|
654
|
+
k-point 26 : 0.3750-.37500.3750 plane waves: 4065
|
655
|
+
k-point 27 : -.3750-.37500.3750 plane waves: 4061
|
656
|
+
k-point 28 : -.1250-.37500.3750 plane waves: 4062
|
657
|
+
k-point 29 : 0.1250-.12500.3750 plane waves: 4061
|
658
|
+
k-point 30 : 0.3750-.12500.3750 plane waves: 4067
|
659
|
+
k-point 31 : -.3750-.12500.3750 plane waves: 4047
|
660
|
+
k-point 32 : -.1250-.12500.3750 plane waves: 4053
|
661
|
+
|
662
|
+
maximum and minimum number of plane-waves per node : 4069 4036
|
663
|
+
|
664
|
+
maximum number of plane-waves: 4069
|
665
|
+
maximal index in each direction:
|
666
|
+
IXMAX= 11 IYMAX= 10 IZMAX= 8
|
667
|
+
IXMIN=-11 IYMIN=-10 IZMIN= -9
|
668
|
+
|
669
|
+
NGX is ok and might be reduce to 46
|
670
|
+
WARNING: wrap around error must be expected set NGY to 42
|
671
|
+
NGZ is ok and might be reduce to 36
|
672
|
+
|
673
|
+
real space projection operators:
|
674
|
+
total allocation : 5154.45 KBytes
|
675
|
+
max/ min on nodes : 5154.45 5154.45
|
676
|
+
|
677
|
+
|
678
|
+
parallel 3dFFT wavefunction:
|
679
|
+
minimum data exchange during FFTs selected (reduces bandwidth)
|
680
|
+
parallel 3dFFT charge:
|
681
|
+
minimum data exchange during FFTs selected (reduces bandwidth)
|
682
|
+
|
683
|
+
For storing wavefunctions 124.58 MBYTES are necessary
|
684
|
+
For predicting wavefunctions 17.57 MBYTES are necessary
|
685
|
+
Broyden mixing: mesh for mixing (old mesh)
|
686
|
+
NGX = 23 NGY = 19 NGZ = 19
|
687
|
+
(NGX = 96 NGY = 80 NGZ = 72)
|
688
|
+
gives a total of 8303 points
|
689
|
+
initial charge density was supplied:
|
690
|
+
charge density of overlapping atoms calculated
|
691
|
+
number of electron 100.0000000 magnetization
|
692
|
+
keeping initial charge density in first step
|
693
|
+
|
694
|
+
|
695
|
+
--------------------------------------------------------------------------------------------------------
|
696
|
+
|
697
|
+
|
698
|
+
Maximum index for non-local projection operator 4342
|
699
|
+
Maximum index for augmentation-charges 80841 (set IRDMAX)
|
700
|
+
|
701
|
+
|
702
|
+
--------------------------------------------------------------------------------------------------------
|
703
|
+
|
704
|
+
|
705
|
+
First call to EWALD: gamma= 0.292
|
706
|
+
Maximum number of real-space cells 3x 3x 3
|
707
|
+
Maximum number of reciprocal cells 3x 3x 3
|
708
|
+
|
709
|
+
FEWALD: VPU time 0.01: CPU time 0.01
|
710
|
+
|
711
|
+
|
712
|
+
----------------------------------------- Iteration 1( 1) ---------------------------------------
|
713
|
+
|
714
|
+
|
715
|
+
POTLOK: VPU time 2.04: CPU time 2.04
|
716
|
+
SETDIJ: VPU time 1.74: CPU time 1.74
|
717
|
+
EDDAV : VPU time 215.95: CPU time 216.35
|
718
|
+
DOS : VPU time 0.00: CPU time 0.00
|
719
|
+
------------------------------------------
|
720
|
+
LOOP: VPU time 219.79: CPU time 220.19
|
721
|
+
|
722
|
+
eigenvalue-minimisations : 5488
|
723
|
+
total energy-change (2. order) : 0.1153843E+04 (-0.4394325E+04)
|
724
|
+
number of electron 100.0000000 magnetization
|
725
|
+
augmentation part 100.0000000 magnetization
|
726
|
+
|
727
|
+
Free energy of the ion-electron system (eV)
|
728
|
+
---------------------------------------------------
|
729
|
+
alpha Z PSCENC = 298.33779976
|
730
|
+
Ewald energy TEWEN = -5062.13519971
|
731
|
+
-1/2 Hartree DENC = -3294.86887556
|
732
|
+
-V(xc)+E(xc) XCENC = 455.19151848
|
733
|
+
PAW double counting = 6023.91347704 -7102.19378297
|
734
|
+
entropy T*S EENTRO = -0.00001139
|
735
|
+
eigenvalues EBANDS = -437.67527177
|
736
|
+
atomic energy EATOM = 10273.27345462
|
737
|
+
---------------------------------------------------
|
738
|
+
free energy TOTEN = 1153.84310850 eV
|
739
|
+
|
740
|
+
energy without entropy = 1153.84311989 energy(sigma->0) = 1153.84311420
|
741
|
+
|
742
|
+
|
743
|
+
--------------------------------------------------------------------------------------------------------
|
744
|
+
|
745
|
+
|
746
|
+
|
747
|
+
|
748
|
+
----------------------------------------- Iteration 1( 2) ---------------------------------------
|
749
|
+
|
750
|
+
|
751
|
+
EDDAV : VPU time 175.73: CPU time 176.07
|
752
|
+
DOS : VPU time 0.00: CPU time 0.00
|
753
|
+
------------------------------------------
|
754
|
+
LOOP: VPU time 175.79: CPU time 176.16
|
755
|
+
|
756
|
+
eigenvalue-minimisations : 4224
|
757
|
+
total energy-change (2. order) :-0.1062977E+04 (-0.1018805E+04)
|
758
|
+
number of electron 100.0000000 magnetization
|
759
|
+
augmentation part 100.0000000 magnetization
|
760
|
+
|
761
|
+
Free energy of the ion-electron system (eV)
|
762
|
+
---------------------------------------------------
|
763
|
+
alpha Z PSCENC = 298.33779976
|
764
|
+
Ewald energy TEWEN = -5062.13519971
|
765
|
+
-1/2 Hartree DENC = -3294.86887556
|
766
|
+
-V(xc)+E(xc) XCENC = 455.19151848
|
767
|
+
PAW double counting = 6023.91347704 -7102.19378297
|
768
|
+
entropy T*S EENTRO = -0.00008002
|
769
|
+
eigenvalues EBANDS = -1500.65229705
|
770
|
+
atomic energy EATOM = 10273.27345462
|
771
|
+
---------------------------------------------------
|
772
|
+
free energy TOTEN = 90.86601459 eV
|
773
|
+
|
774
|
+
energy without entropy = 90.86609461 energy(sigma->0) = 90.86605460
|
775
|
+
|
776
|
+
|
777
|
+
--------------------------------------------------------------------------------------------------------
|
778
|
+
|
779
|
+
|
780
|
+
|
781
|
+
|
782
|
+
----------------------------------------- Iteration 1( 3) ---------------------------------------
|
783
|
+
|
784
|
+
|
785
|
+
EDDAV : VPU time 174.36: CPU time 174.60
|
786
|
+
DOS : VPU time 0.00: CPU time 0.00
|
787
|
+
------------------------------------------
|
788
|
+
LOOP: VPU time 174.41: CPU time 174.66
|
789
|
+
|
790
|
+
eigenvalue-minimisations : 4188
|
791
|
+
total energy-change (2. order) :-0.1834167E+03 (-0.1811349E+03)
|
792
|
+
number of electron 100.0000000 magnetization
|
793
|
+
augmentation part 100.0000000 magnetization
|
794
|
+
|
795
|
+
Free energy of the ion-electron system (eV)
|
796
|
+
---------------------------------------------------
|
797
|
+
alpha Z PSCENC = 298.33779976
|
798
|
+
Ewald energy TEWEN = -5062.13519971
|
799
|
+
-1/2 Hartree DENC = -3294.86887556
|
800
|
+
-V(xc)+E(xc) XCENC = 455.19151848
|
801
|
+
PAW double counting = 6023.91347704 -7102.19378297
|
802
|
+
entropy T*S EENTRO = 0.00000000
|
803
|
+
eigenvalues EBANDS = -1684.06906244
|
804
|
+
atomic energy EATOM = 10273.27345462
|
805
|
+
---------------------------------------------------
|
806
|
+
free energy TOTEN = -92.55067077 eV
|
807
|
+
|
808
|
+
energy without entropy = -92.55067077 energy(sigma->0) = -92.55067077
|
809
|
+
|
810
|
+
|
811
|
+
--------------------------------------------------------------------------------------------------------
|
812
|
+
|
813
|
+
|
814
|
+
|
815
|
+
|
816
|
+
----------------------------------------- Iteration 1( 4) ---------------------------------------
|
817
|
+
|
818
|
+
|
819
|
+
EDDAV : VPU time 183.85: CPU time 184.18
|
820
|
+
DOS : VPU time 0.00: CPU time 0.00
|
821
|
+
------------------------------------------
|
822
|
+
LOOP: VPU time 183.90: CPU time 184.24
|
823
|
+
|
824
|
+
eigenvalue-minimisations : 4480
|
825
|
+
total energy-change (2. order) :-0.1313662E+02 (-0.1307915E+02)
|
826
|
+
number of electron 100.0000000 magnetization
|
827
|
+
augmentation part 100.0000000 magnetization
|
828
|
+
|
829
|
+
Free energy of the ion-electron system (eV)
|
830
|
+
---------------------------------------------------
|
831
|
+
alpha Z PSCENC = 298.33779976
|
832
|
+
Ewald energy TEWEN = -5062.13519971
|
833
|
+
-1/2 Hartree DENC = -3294.86887556
|
834
|
+
-V(xc)+E(xc) XCENC = 455.19151848
|
835
|
+
PAW double counting = 6023.91347704 -7102.19378297
|
836
|
+
entropy T*S EENTRO = 0.00000000
|
837
|
+
eigenvalues EBANDS = -1697.20567902
|
838
|
+
atomic energy EATOM = 10273.27345462
|
839
|
+
---------------------------------------------------
|
840
|
+
free energy TOTEN = -105.68728736 eV
|
841
|
+
|
842
|
+
energy without entropy = -105.68728736 energy(sigma->0) = -105.68728736
|
843
|
+
|
844
|
+
|
845
|
+
--------------------------------------------------------------------------------------------------------
|
846
|
+
|
847
|
+
|
848
|
+
|
849
|
+
|
850
|
+
----------------------------------------- Iteration 1( 5) ---------------------------------------
|
851
|
+
|
852
|
+
|
853
|
+
EDDAV : VPU time 181.80: CPU time 182.09
|
854
|
+
DOS : VPU time 0.00: CPU time 0.00
|
855
|
+
CHARGE: VPU time 12.72: CPU time 12.75
|
856
|
+
MIXING: VPU time 0.10: CPU time 0.10
|
857
|
+
------------------------------------------
|
858
|
+
LOOP: VPU time 194.67: CPU time 195.00
|
859
|
+
|
860
|
+
eigenvalue-minimisations : 4416
|
861
|
+
total energy-change (2. order) :-0.4286707E+00 (-0.4282781E+00)
|
862
|
+
number of electron 100.0000003 magnetization
|
863
|
+
augmentation part 39.2796920 magnetization
|
864
|
+
|
865
|
+
Broyden mixing:
|
866
|
+
rms(total) = 0.20339E+01 rms(broyden)= 0.20331E+01
|
867
|
+
rms(prec ) = 0.36670E+01
|
868
|
+
weight for this iteration 100.00
|
869
|
+
|
870
|
+
Free energy of the ion-electron system (eV)
|
871
|
+
---------------------------------------------------
|
872
|
+
alpha Z PSCENC = 298.33779976
|
873
|
+
Ewald energy TEWEN = -5062.13519971
|
874
|
+
-1/2 Hartree DENC = -3294.86887556
|
875
|
+
-V(xc)+E(xc) XCENC = 455.19151848
|
876
|
+
PAW double counting = 6023.91347704 -7102.19378297
|
877
|
+
entropy T*S EENTRO = 0.00000000
|
878
|
+
eigenvalues EBANDS = -1697.63434970
|
879
|
+
atomic energy EATOM = 10273.27345462
|
880
|
+
---------------------------------------------------
|
881
|
+
free energy TOTEN = -106.11595803 eV
|
882
|
+
|
883
|
+
energy without entropy = -106.11595803 energy(sigma->0) = -106.11595803
|
884
|
+
|
885
|
+
|
886
|
+
--------------------------------------------------------------------------------------------------------
|
887
|
+
|
888
|
+
|
889
|
+
|
890
|
+
|
891
|
+
----------------------------------------- Iteration 1( 6) ---------------------------------------
|
892
|
+
|
893
|
+
|
894
|
+
POTLOK: VPU time 2.04: CPU time 2.04
|
895
|
+
SETDIJ: VPU time 1.75: CPU time 1.75
|
896
|
+
EDDAV : VPU time 212.88: CPU time 213.23
|
897
|
+
DOS : VPU time 0.00: CPU time 0.00
|
898
|
+
CHARGE: VPU time 12.78: CPU time 12.80
|
899
|
+
MIXING: VPU time 0.10: CPU time 0.10
|
900
|
+
------------------------------------------
|
901
|
+
LOOP: VPU time 229.60: CPU time 229.98
|
902
|
+
|
903
|
+
eigenvalue-minimisations : 5392
|
904
|
+
total energy-change (2. order) : 0.1533612E+02 (-0.6263123E+01)
|
905
|
+
number of electron 100.0000003 magnetization
|
906
|
+
augmentation part 37.2882640 magnetization
|
907
|
+
|
908
|
+
Broyden mixing:
|
909
|
+
rms(total) = 0.73849E+00 rms(broyden)= 0.73807E+00
|
910
|
+
rms(prec ) = 0.11407E+01
|
911
|
+
weight for this iteration 100.00
|
912
|
+
|
913
|
+
eigenvalues of (default mixing * dielectric matrix)
|
914
|
+
average eigenvalue GAMMA= 0.8766
|
915
|
+
0.8766
|
916
|
+
|
917
|
+
Free energy of the ion-electron system (eV)
|
918
|
+
---------------------------------------------------
|
919
|
+
alpha Z PSCENC = 298.33779976
|
920
|
+
Ewald energy TEWEN = -5062.13519971
|
921
|
+
-1/2 Hartree DENC = -3407.32633453
|
922
|
+
-V(xc)+E(xc) XCENC = 463.32456800
|
923
|
+
PAW double counting = 6436.97015615 -7519.07006561
|
924
|
+
entropy T*S EENTRO = 0.00000000
|
925
|
+
eigenvalues EBANDS = -1574.15421508
|
926
|
+
atomic energy EATOM = 10273.27345462
|
927
|
+
---------------------------------------------------
|
928
|
+
free energy TOTEN = -90.77983640 eV
|
929
|
+
|
930
|
+
energy without entropy = -90.77983640 energy(sigma->0) = -90.77983640
|
931
|
+
|
932
|
+
|
933
|
+
--------------------------------------------------------------------------------------------------------
|
934
|
+
|
935
|
+
|
936
|
+
|
937
|
+
|
938
|
+
----------------------------------------- Iteration 1( 7) ---------------------------------------
|
939
|
+
|
940
|
+
|
941
|
+
POTLOK: VPU time 2.04: CPU time 2.04
|
942
|
+
SETDIJ: VPU time 1.71: CPU time 1.71
|
943
|
+
EDDAV : VPU time 181.12: CPU time 181.37
|
944
|
+
DOS : VPU time 0.00: CPU time 0.00
|
945
|
+
CHARGE: VPU time 12.71: CPU time 12.74
|
946
|
+
MIXING: VPU time 0.10: CPU time 0.10
|
947
|
+
------------------------------------------
|
948
|
+
LOOP: VPU time 197.73: CPU time 198.03
|
949
|
+
|
950
|
+
eigenvalue-minimisations : 4376
|
951
|
+
total energy-change (2. order) : 0.2955368E+00 (-0.7099330E+00)
|
952
|
+
number of electron 100.0000003 magnetization
|
953
|
+
augmentation part 37.1889593 magnetization
|
954
|
+
|
955
|
+
Broyden mixing:
|
956
|
+
rms(total) = 0.47606E+00 rms(broyden)= 0.47602E+00
|
957
|
+
rms(prec ) = 0.72947E+00
|
958
|
+
weight for this iteration 100.00
|
959
|
+
|
960
|
+
eigenvalues of (default mixing * dielectric matrix)
|
961
|
+
average eigenvalue GAMMA= 1.4453
|
962
|
+
1.1002 1.7904
|
963
|
+
|
964
|
+
Free energy of the ion-electron system (eV)
|
965
|
+
---------------------------------------------------
|
966
|
+
alpha Z PSCENC = 298.33779976
|
967
|
+
Ewald energy TEWEN = -5062.13519971
|
968
|
+
-1/2 Hartree DENC = -3403.11082127
|
969
|
+
-V(xc)+E(xc) XCENC = 463.08960663
|
970
|
+
PAW double counting = 6573.86257222 -7658.44339739
|
971
|
+
entropy T*S EENTRO = 0.00000000
|
972
|
+
eigenvalues EBANDS = -1575.35831446
|
973
|
+
atomic energy EATOM = 10273.27345462
|
974
|
+
---------------------------------------------------
|
975
|
+
free energy TOTEN = -90.48429959 eV
|
976
|
+
|
977
|
+
energy without entropy = -90.48429959 energy(sigma->0) = -90.48429959
|
978
|
+
|
979
|
+
|
980
|
+
--------------------------------------------------------------------------------------------------------
|
981
|
+
|
982
|
+
|
983
|
+
|
984
|
+
|
985
|
+
----------------------------------------- Iteration 1( 8) ---------------------------------------
|
986
|
+
|
987
|
+
|
988
|
+
POTLOK: VPU time 2.04: CPU time 2.04
|
989
|
+
SETDIJ: VPU time 1.72: CPU time 1.72
|
990
|
+
EDDAV : VPU time 188.73: CPU time 189.05
|
991
|
+
DOS : VPU time 0.00: CPU time 0.00
|
992
|
+
CHARGE: VPU time 12.81: CPU time 12.84
|
993
|
+
MIXING: VPU time 0.10: CPU time 0.10
|
994
|
+
------------------------------------------
|
995
|
+
LOOP: VPU time 205.44: CPU time 205.81
|
996
|
+
|
997
|
+
eigenvalue-minimisations : 4612
|
998
|
+
total energy-change (2. order) : 0.3219011E+00 (-0.1875285E+00)
|
999
|
+
number of electron 100.0000003 magnetization
|
1000
|
+
augmentation part 37.3125013 magnetization
|
1001
|
+
|
1002
|
+
Broyden mixing:
|
1003
|
+
rms(total) = 0.15738E+00 rms(broyden)= 0.15733E+00
|
1004
|
+
rms(prec ) = 0.30367E+00
|
1005
|
+
weight for this iteration 100.00
|
1006
|
+
|
1007
|
+
eigenvalues of (default mixing * dielectric matrix)
|
1008
|
+
average eigenvalue GAMMA= 1.3745
|
1009
|
+
2.2086 0.9574 0.9574
|
1010
|
+
|
1011
|
+
Free energy of the ion-electron system (eV)
|
1012
|
+
---------------------------------------------------
|
1013
|
+
alpha Z PSCENC = 298.33779976
|
1014
|
+
Ewald energy TEWEN = -5062.13519971
|
1015
|
+
-1/2 Hartree DENC = -3402.85704171
|
1016
|
+
-V(xc)+E(xc) XCENC = 462.78411131
|
1017
|
+
PAW double counting = 6748.47177754 -7839.19494063
|
1018
|
+
entropy T*S EENTRO = 0.00000000
|
1019
|
+
eigenvalues EBANDS = -1568.84235970
|
1020
|
+
atomic energy EATOM = 10273.27345462
|
1021
|
+
---------------------------------------------------
|
1022
|
+
free energy TOTEN = -90.16239852 eV
|
1023
|
+
|
1024
|
+
energy without entropy = -90.16239852 energy(sigma->0) = -90.16239852
|
1025
|
+
|
1026
|
+
|
1027
|
+
--------------------------------------------------------------------------------------------------------
|
1028
|
+
|
1029
|
+
|
1030
|
+
|
1031
|
+
|
1032
|
+
----------------------------------------- Iteration 1( 9) ---------------------------------------
|
1033
|
+
|
1034
|
+
|
1035
|
+
POTLOK: VPU time 2.04: CPU time 2.04
|
1036
|
+
SETDIJ: VPU time 1.72: CPU time 1.71
|
1037
|
+
EDDAV : VPU time 219.38: CPU time 219.73
|
1038
|
+
DOS : VPU time 0.00: CPU time 0.00
|
1039
|
+
CHARGE: VPU time 12.82: CPU time 12.83
|
1040
|
+
MIXING: VPU time 0.10: CPU time 0.10
|
1041
|
+
------------------------------------------
|
1042
|
+
LOOP: VPU time 236.10: CPU time 236.49
|
1043
|
+
|
1044
|
+
eigenvalue-minimisations : 5576
|
1045
|
+
total energy-change (2. order) : 0.4618299E-01 (-0.4437041E-01)
|
1046
|
+
number of electron 100.0000003 magnetization
|
1047
|
+
augmentation part 37.1792362 magnetization
|
1048
|
+
|
1049
|
+
Broyden mixing:
|
1050
|
+
rms(total) = 0.61646E-01 rms(broyden)= 0.61596E-01
|
1051
|
+
rms(prec ) = 0.10432E+00
|
1052
|
+
weight for this iteration 100.00
|
1053
|
+
|
1054
|
+
eigenvalues of (default mixing * dielectric matrix)
|
1055
|
+
average eigenvalue GAMMA= 1.3427
|
1056
|
+
2.2763 1.3370 0.8788 0.8788
|
1057
|
+
|
1058
|
+
Free energy of the ion-electron system (eV)
|
1059
|
+
---------------------------------------------------
|
1060
|
+
alpha Z PSCENC = 298.33779976
|
1061
|
+
Ewald energy TEWEN = -5062.13519971
|
1062
|
+
-1/2 Hartree DENC = -3411.27090041
|
1063
|
+
-V(xc)+E(xc) XCENC = 463.27150972
|
1064
|
+
PAW double counting = 6802.27185850 -7893.14448337
|
1065
|
+
entropy T*S EENTRO = 0.00000000
|
1066
|
+
eigenvalues EBANDS = -1560.72025466
|
1067
|
+
atomic energy EATOM = 10273.27345462
|
1068
|
+
---------------------------------------------------
|
1069
|
+
free energy TOTEN = -90.11621554 eV
|
1070
|
+
|
1071
|
+
energy without entropy = -90.11621554 energy(sigma->0) = -90.11621554
|
1072
|
+
|
1073
|
+
|
1074
|
+
--------------------------------------------------------------------------------------------------------
|
1075
|
+
|
1076
|
+
|
1077
|
+
|
1078
|
+
|
1079
|
+
----------------------------------------- Iteration 1( 10) ---------------------------------------
|
1080
|
+
|
1081
|
+
|
1082
|
+
POTLOK: VPU time 2.04: CPU time 2.04
|
1083
|
+
SETDIJ: VPU time 1.71: CPU time 1.71
|
1084
|
+
EDDAV : VPU time 172.37: CPU time 172.63
|
1085
|
+
DOS : VPU time 0.00: CPU time 0.00
|
1086
|
+
CHARGE: VPU time 12.70: CPU time 12.73
|
1087
|
+
MIXING: VPU time 0.10: CPU time 0.10
|
1088
|
+
------------------------------------------
|
1089
|
+
LOOP: VPU time 188.97: CPU time 189.28
|
1090
|
+
|
1091
|
+
eigenvalue-minimisations : 4116
|
1092
|
+
total energy-change (2. order) :-0.1009601E-01 (-0.6925728E-02)
|
1093
|
+
number of electron 100.0000003 magnetization
|
1094
|
+
augmentation part 37.1781483 magnetization
|
1095
|
+
|
1096
|
+
Broyden mixing:
|
1097
|
+
rms(total) = 0.38071E-01 rms(broyden)= 0.38065E-01
|
1098
|
+
rms(prec ) = 0.66543E-01
|
1099
|
+
weight for this iteration 100.00
|
1100
|
+
|
1101
|
+
eigenvalues of (default mixing * dielectric matrix)
|
1102
|
+
average eigenvalue GAMMA= 1.3375
|
1103
|
+
2.3700 1.5187 0.9702 0.9702 0.8584
|
1104
|
+
|
1105
|
+
Free energy of the ion-electron system (eV)
|
1106
|
+
---------------------------------------------------
|
1107
|
+
alpha Z PSCENC = 298.33779976
|
1108
|
+
Ewald energy TEWEN = -5062.13519971
|
1109
|
+
-1/2 Hartree DENC = -3413.20317603
|
1110
|
+
-V(xc)+E(xc) XCENC = 463.29391411
|
1111
|
+
PAW double counting = 6807.16885713 -7897.83094640
|
1112
|
+
entropy T*S EENTRO = 0.00000000
|
1113
|
+
eigenvalues EBANDS = -1559.03101503
|
1114
|
+
atomic energy EATOM = 10273.27345462
|
1115
|
+
---------------------------------------------------
|
1116
|
+
free energy TOTEN = -90.12631155 eV
|
1117
|
+
|
1118
|
+
energy without entropy = -90.12631155 energy(sigma->0) = -90.12631155
|
1119
|
+
|
1120
|
+
|
1121
|
+
--------------------------------------------------------------------------------------------------------
|
1122
|
+
|
1123
|
+
|
1124
|
+
|
1125
|
+
|
1126
|
+
----------------------------------------- Iteration 1( 11) ---------------------------------------
|
1127
|
+
|
1128
|
+
|
1129
|
+
POTLOK: VPU time 2.04: CPU time 2.04
|
1130
|
+
SETDIJ: VPU time 1.71: CPU time 1.72
|
1131
|
+
EDDAV : VPU time 211.69: CPU time 212.12
|
1132
|
+
DOS : VPU time 0.00: CPU time 0.00
|
1133
|
+
CHARGE: VPU time 12.82: CPU time 12.82
|
1134
|
+
MIXING: VPU time 0.10: CPU time 0.11
|
1135
|
+
------------------------------------------
|
1136
|
+
LOOP: VPU time 228.41: CPU time 228.87
|
1137
|
+
|
1138
|
+
eigenvalue-minimisations : 5328
|
1139
|
+
total energy-change (2. order) :-0.3002554E-02 (-0.1551293E-02)
|
1140
|
+
number of electron 100.0000003 magnetization
|
1141
|
+
augmentation part 37.1999817 magnetization
|
1142
|
+
|
1143
|
+
Broyden mixing:
|
1144
|
+
rms(total) = 0.18102E-01 rms(broyden)= 0.18096E-01
|
1145
|
+
rms(prec ) = 0.31252E-01
|
1146
|
+
weight for this iteration 100.00
|
1147
|
+
|
1148
|
+
eigenvalues of (default mixing * dielectric matrix)
|
1149
|
+
average eigenvalue GAMMA= 1.4090
|
1150
|
+
2.6392 2.1680 1.0218 0.8419 0.8916 0.8916
|
1151
|
+
|
1152
|
+
Free energy of the ion-electron system (eV)
|
1153
|
+
---------------------------------------------------
|
1154
|
+
alpha Z PSCENC = 298.33779976
|
1155
|
+
Ewald energy TEWEN = -5062.13519971
|
1156
|
+
-1/2 Hartree DENC = -3414.41254328
|
1157
|
+
-V(xc)+E(xc) XCENC = 463.28750414
|
1158
|
+
PAW double counting = 6810.41353844 -7901.30715478
|
1159
|
+
entropy T*S EENTRO = 0.00000000
|
1160
|
+
eigenvalues EBANDS = -1557.58671329
|
1161
|
+
atomic energy EATOM = 10273.27345462
|
1162
|
+
---------------------------------------------------
|
1163
|
+
free energy TOTEN = -90.12931411 eV
|
1164
|
+
|
1165
|
+
energy without entropy = -90.12931411 energy(sigma->0) = -90.12931411
|
1166
|
+
|
1167
|
+
|
1168
|
+
--------------------------------------------------------------------------------------------------------
|
1169
|
+
|
1170
|
+
|
1171
|
+
|
1172
|
+
|
1173
|
+
----------------------------------------- Iteration 1( 12) ---------------------------------------
|
1174
|
+
|
1175
|
+
|
1176
|
+
POTLOK: VPU time 2.03: CPU time 2.04
|
1177
|
+
SETDIJ: VPU time 1.72: CPU time 1.72
|
1178
|
+
EDDAV : VPU time 181.89: CPU time 182.29
|
1179
|
+
DOS : VPU time 0.00: CPU time 0.00
|
1180
|
+
CHARGE: VPU time 12.80: CPU time 12.83
|
1181
|
+
MIXING: VPU time 0.11: CPU time 0.11
|
1182
|
+
------------------------------------------
|
1183
|
+
LOOP: VPU time 198.60: CPU time 199.04
|
1184
|
+
|
1185
|
+
eigenvalue-minimisations : 4408
|
1186
|
+
total energy-change (2. order) :-0.1951591E-02 (-0.4540898E-03)
|
1187
|
+
number of electron 100.0000003 magnetization
|
1188
|
+
augmentation part 37.1957405 magnetization
|
1189
|
+
|
1190
|
+
Broyden mixing:
|
1191
|
+
rms(total) = 0.61644E-02 rms(broyden)= 0.61627E-02
|
1192
|
+
rms(prec ) = 0.99763E-02
|
1193
|
+
weight for this iteration 100.00
|
1194
|
+
|
1195
|
+
eigenvalues of (default mixing * dielectric matrix)
|
1196
|
+
average eigenvalue GAMMA= 1.4195
|
1197
|
+
2.8671 2.2811 1.0835 1.0835 0.8143 0.9036 0.9036
|
1198
|
+
|
1199
|
+
Free energy of the ion-electron system (eV)
|
1200
|
+
---------------------------------------------------
|
1201
|
+
alpha Z PSCENC = 298.33779976
|
1202
|
+
Ewald energy TEWEN = -5062.13519971
|
1203
|
+
-1/2 Hartree DENC = -3416.05947888
|
1204
|
+
-V(xc)+E(xc) XCENC = 463.34552911
|
1205
|
+
PAW double counting = 6809.76156238 -7900.50092772
|
1206
|
+
entropy T*S EENTRO = 0.00000000
|
1207
|
+
eigenvalues EBANDS = -1556.15400526
|
1208
|
+
atomic energy EATOM = 10273.27345462
|
1209
|
+
---------------------------------------------------
|
1210
|
+
free energy TOTEN = -90.13126570 eV
|
1211
|
+
|
1212
|
+
energy without entropy = -90.13126570 energy(sigma->0) = -90.13126570
|
1213
|
+
|
1214
|
+
|
1215
|
+
--------------------------------------------------------------------------------------------------------
|
1216
|
+
|
1217
|
+
|
1218
|
+
|
1219
|
+
|
1220
|
+
----------------------------------------- Iteration 1( 13) ---------------------------------------
|
1221
|
+
|
1222
|
+
|
1223
|
+
POTLOK: VPU time 2.04: CPU time 2.04
|
1224
|
+
SETDIJ: VPU time 1.72: CPU time 1.72
|
1225
|
+
EDDAV : VPU time 193.56: CPU time 193.85
|
1226
|
+
DOS : VPU time 0.00: CPU time 0.00
|
1227
|
+
CHARGE: VPU time 12.84: CPU time 12.85
|
1228
|
+
MIXING: VPU time 0.11: CPU time 0.11
|
1229
|
+
------------------------------------------
|
1230
|
+
LOOP: VPU time 210.31: CPU time 210.63
|
1231
|
+
|
1232
|
+
eigenvalue-minimisations : 4776
|
1233
|
+
total energy-change (2. order) :-0.4198028E-03 (-0.6528059E-04)
|
1234
|
+
number of electron 100.0000003 magnetization
|
1235
|
+
augmentation part 37.1939545 magnetization
|
1236
|
+
|
1237
|
+
Broyden mixing:
|
1238
|
+
rms(total) = 0.31372E-02 rms(broyden)= 0.31366E-02
|
1239
|
+
rms(prec ) = 0.51809E-02
|
1240
|
+
weight for this iteration 100.00
|
1241
|
+
|
1242
|
+
eigenvalues of (default mixing * dielectric matrix)
|
1243
|
+
average eigenvalue GAMMA= 1.4950
|
1244
|
+
3.1506 2.2852 1.9330 0.9102 0.9102 0.9776 0.9776 0.8152
|
1245
|
+
|
1246
|
+
Free energy of the ion-electron system (eV)
|
1247
|
+
---------------------------------------------------
|
1248
|
+
alpha Z PSCENC = 298.33779976
|
1249
|
+
Ewald energy TEWEN = -5062.13519971
|
1250
|
+
-1/2 Hartree DENC = -3416.38093087
|
1251
|
+
-V(xc)+E(xc) XCENC = 463.35778163
|
1252
|
+
PAW double counting = 6807.87081190 -7898.51744532
|
1253
|
+
entropy T*S EENTRO = 0.00000000
|
1254
|
+
eigenvalues EBANDS = -1555.93795751
|
1255
|
+
atomic energy EATOM = 10273.27345462
|
1256
|
+
---------------------------------------------------
|
1257
|
+
free energy TOTEN = -90.13168550 eV
|
1258
|
+
|
1259
|
+
energy without entropy = -90.13168550 energy(sigma->0) = -90.13168550
|
1260
|
+
|
1261
|
+
|
1262
|
+
--------------------------------------------------------------------------------------------------------
|
1263
|
+
|
1264
|
+
|
1265
|
+
|
1266
|
+
|
1267
|
+
----------------------------------------- Iteration 1( 14) ---------------------------------------
|
1268
|
+
|
1269
|
+
|
1270
|
+
POTLOK: VPU time 2.04: CPU time 2.04
|
1271
|
+
SETDIJ: VPU time 1.71: CPU time 1.72
|
1272
|
+
EDDAV : VPU time 164.75: CPU time 165.07
|
1273
|
+
DOS : VPU time 0.00: CPU time 0.00
|
1274
|
+
CHARGE: VPU time 12.80: CPU time 12.83
|
1275
|
+
MIXING: VPU time 0.12: CPU time 0.11
|
1276
|
+
------------------------------------------
|
1277
|
+
LOOP: VPU time 181.47: CPU time 181.84
|
1278
|
+
|
1279
|
+
eigenvalue-minimisations : 3872
|
1280
|
+
total energy-change (2. order) :-0.1212081E-03 (-0.1928803E-04)
|
1281
|
+
number of electron 100.0000003 magnetization
|
1282
|
+
augmentation part 37.1951042 magnetization
|
1283
|
+
|
1284
|
+
Broyden mixing:
|
1285
|
+
rms(total) = 0.13878E-02 rms(broyden)= 0.13871E-02
|
1286
|
+
rms(prec ) = 0.22369E-02
|
1287
|
+
weight for this iteration 100.00
|
1288
|
+
|
1289
|
+
eigenvalues of (default mixing * dielectric matrix)
|
1290
|
+
average eigenvalue GAMMA= 1.4719
|
1291
|
+
3.2371 2.4618 1.8693 1.1866 0.8822 0.8822 0.8135 0.9573 0.9573
|
1292
|
+
|
1293
|
+
Free energy of the ion-electron system (eV)
|
1294
|
+
---------------------------------------------------
|
1295
|
+
alpha Z PSCENC = 298.33779976
|
1296
|
+
Ewald energy TEWEN = -5062.13519971
|
1297
|
+
-1/2 Hartree DENC = -3416.46330338
|
1298
|
+
-V(xc)+E(xc) XCENC = 463.35952049
|
1299
|
+
PAW double counting = 6806.60934524 -7897.23791392
|
1300
|
+
entropy T*S EENTRO = 0.00000000
|
1301
|
+
eigenvalues EBANDS = -1555.87550981
|
1302
|
+
atomic energy EATOM = 10273.27345462
|
1303
|
+
---------------------------------------------------
|
1304
|
+
free energy TOTEN = -90.13180671 eV
|
1305
|
+
|
1306
|
+
energy without entropy = -90.13180671 energy(sigma->0) = -90.13180671
|
1307
|
+
|
1308
|
+
|
1309
|
+
--------------------------------------------------------------------------------------------------------
|
1310
|
+
|
1311
|
+
|
1312
|
+
|
1313
|
+
|
1314
|
+
----------------------------------------- Iteration 1( 15) ---------------------------------------
|
1315
|
+
|
1316
|
+
|
1317
|
+
POTLOK: VPU time 2.04: CPU time 2.04
|
1318
|
+
SETDIJ: VPU time 1.72: CPU time 1.72
|
1319
|
+
EDDAV : VPU time 160.93: CPU time 161.21
|
1320
|
+
DOS : VPU time 0.00: CPU time 0.00
|
1321
|
+
------------------------------------------
|
1322
|
+
LOOP: VPU time 164.74: CPU time 165.04
|
1323
|
+
|
1324
|
+
eigenvalue-minimisations : 3736
|
1325
|
+
total energy-change (2. order) :-0.9258879E-05 (-0.3010489E-05)
|
1326
|
+
number of electron 100.0000003 magnetization
|
1327
|
+
augmentation part 37.1951042 magnetization
|
1328
|
+
|
1329
|
+
Free energy of the ion-electron system (eV)
|
1330
|
+
---------------------------------------------------
|
1331
|
+
alpha Z PSCENC = 298.33779976
|
1332
|
+
Ewald energy TEWEN = -5062.13519971
|
1333
|
+
-1/2 Hartree DENC = -3416.51233765
|
1334
|
+
-V(xc)+E(xc) XCENC = 463.36168544
|
1335
|
+
PAW double counting = 6806.33730595 -7896.96117730
|
1336
|
+
entropy T*S EENTRO = 0.00000000
|
1337
|
+
eigenvalues EBANDS = -1555.83334706
|
1338
|
+
atomic energy EATOM = 10273.27345462
|
1339
|
+
---------------------------------------------------
|
1340
|
+
free energy TOTEN = -90.13181597 eV
|
1341
|
+
|
1342
|
+
energy without entropy = -90.13181597 energy(sigma->0) = -90.13181597
|
1343
|
+
|
1344
|
+
|
1345
|
+
--------------------------------------------------------------------------------------------------------
|
1346
|
+
|
1347
|
+
|
1348
|
+
|
1349
|
+
|
1350
|
+
average (electrostatic) potential at core
|
1351
|
+
the test charge radii are 0.8577 0.9911 0.8742
|
1352
|
+
(the norm of the test charge is 1.0000)
|
1353
|
+
1 -17.7051 2 -17.8567 3 -18.2502 4 -17.5982 5 -17.6926
|
1354
|
+
6 -17.4456 7 -17.4422 8 -17.7806 9 -33.7889 10 -33.5428
|
1355
|
+
11 -85.6120 12 -81.9108 13 -83.8579 14 -83.9221 15 -83.7608
|
1356
|
+
16 -84.0692 17 -83.9907 18 -84.9557
|
1357
|
+
|
1358
|
+
|
1359
|
+
|
1360
|
+
E-fermi : 0.6182 XC(G=0): -8.8158 alpha+bet : -9.3972
|
1361
|
+
add alpha+bet to get absolut eigen values
|
1362
|
+
|
1363
|
+
k-point 1 : 0.1250 0.1250 0.1250
|
1364
|
+
band No. band energies occupation
|
1365
|
+
1 -43.7512 2.00000
|
1366
|
+
2 -43.3721 2.00000
|
1367
|
+
3 -43.2743 2.00000
|
1368
|
+
4 -43.2180 2.00000
|
1369
|
+
5 -43.1856 2.00000
|
1370
|
+
6 -43.1002 2.00000
|
1371
|
+
7 -42.9450 2.00000
|
1372
|
+
8 -42.9240 2.00000
|
1373
|
+
9 -23.7871 2.00000
|
1374
|
+
10 -23.7742 2.00000
|
1375
|
+
11 -23.7059 2.00000
|
1376
|
+
12 -23.6179 2.00000
|
1377
|
+
13 -23.5816 2.00000
|
1378
|
+
14 -23.5417 2.00000
|
1379
|
+
15 -23.4970 2.00000
|
1380
|
+
16 -23.4316 2.00000
|
1381
|
+
17 -23.4184 2.00000
|
1382
|
+
18 -23.2786 2.00000
|
1383
|
+
19 -20.5277 2.00000
|
1384
|
+
20 -19.3292 2.00000
|
1385
|
+
21 -17.3848 2.00000
|
1386
|
+
22 -17.0556 2.00000
|
1387
|
+
23 -16.5466 2.00000
|
1388
|
+
24 -15.0362 2.00000
|
1389
|
+
25 -14.8232 2.00000
|
1390
|
+
26 -13.7770 2.00000
|
1391
|
+
27 -7.6499 2.00000
|
1392
|
+
28 -6.4538 2.00000
|
1393
|
+
29 -5.6220 2.00000
|
1394
|
+
30 -4.6440 2.00000
|
1395
|
+
31 -4.4468 2.00000
|
1396
|
+
32 -4.2696 2.00000
|
1397
|
+
33 -3.5403 2.00000
|
1398
|
+
34 -3.4301 2.00000
|
1399
|
+
35 -3.1298 2.00000
|
1400
|
+
36 -3.0156 2.00000
|
1401
|
+
37 -2.8512 2.00000
|
1402
|
+
38 -2.2959 2.00000
|
1403
|
+
39 -2.1522 2.00000
|
1404
|
+
40 -1.7814 2.00000
|
1405
|
+
41 -1.6332 2.00000
|
1406
|
+
42 -1.3299 2.00000
|
1407
|
+
43 -1.2213 2.00000
|
1408
|
+
44 -0.8731 2.00000
|
1409
|
+
45 -0.7570 2.00000
|
1410
|
+
46 -0.6560 2.00000
|
1411
|
+
47 -0.5465 2.00000
|
1412
|
+
48 -0.1350 2.00000
|
1413
|
+
49 0.1720 2.00000
|
1414
|
+
50 0.4707 2.00000
|
1415
|
+
51 1.6033 0.00000
|
1416
|
+
52 3.1709 0.00000
|
1417
|
+
53 3.9499 0.00000
|
1418
|
+
54 4.1771 0.00000
|
1419
|
+
55 4.7952 0.00000
|
1420
|
+
56 5.8176 0.00000
|
1421
|
+
57 5.9463 0.00000
|
1422
|
+
58 6.6281 0.00000
|
1423
|
+
59 7.0619 0.00000
|
1424
|
+
60 7.3002 0.00000
|
1425
|
+
|
1426
|
+
k-point 2 : 0.3750 0.1250 0.1250
|
1427
|
+
band No. band energies occupation
|
1428
|
+
1 -43.7512 2.00000
|
1429
|
+
2 -43.3721 2.00000
|
1430
|
+
3 -43.2743 2.00000
|
1431
|
+
4 -43.2180 2.00000
|
1432
|
+
5 -43.1856 2.00000
|
1433
|
+
6 -43.1002 2.00000
|
1434
|
+
7 -42.9450 2.00000
|
1435
|
+
8 -42.9239 2.00000
|
1436
|
+
9 -23.7871 2.00000
|
1437
|
+
10 -23.7742 2.00000
|
1438
|
+
11 -23.7059 2.00000
|
1439
|
+
12 -23.6179 2.00000
|
1440
|
+
13 -23.5816 2.00000
|
1441
|
+
14 -23.5417 2.00000
|
1442
|
+
15 -23.4970 2.00000
|
1443
|
+
16 -23.4316 2.00000
|
1444
|
+
17 -23.4184 2.00000
|
1445
|
+
18 -23.2786 2.00000
|
1446
|
+
19 -20.5275 2.00000
|
1447
|
+
20 -19.3289 2.00000
|
1448
|
+
21 -17.3884 2.00000
|
1449
|
+
22 -17.0533 2.00000
|
1450
|
+
23 -16.5471 2.00000
|
1451
|
+
24 -15.0360 2.00000
|
1452
|
+
25 -14.8233 2.00000
|
1453
|
+
26 -13.7738 2.00000
|
1454
|
+
27 -7.6777 2.00000
|
1455
|
+
28 -6.4214 2.00000
|
1456
|
+
29 -5.6351 2.00000
|
1457
|
+
30 -4.6825 2.00000
|
1458
|
+
31 -4.4401 2.00000
|
1459
|
+
32 -4.2243 2.00000
|
1460
|
+
33 -3.5546 2.00000
|
1461
|
+
34 -3.4370 2.00000
|
1462
|
+
35 -3.1761 2.00000
|
1463
|
+
36 -2.9981 2.00000
|
1464
|
+
37 -2.7923 2.00000
|
1465
|
+
38 -2.2962 2.00000
|
1466
|
+
39 -2.1532 2.00000
|
1467
|
+
40 -1.7497 2.00000
|
1468
|
+
41 -1.6262 2.00000
|
1469
|
+
42 -1.3146 2.00000
|
1470
|
+
43 -1.1943 2.00000
|
1471
|
+
44 -0.8376 2.00000
|
1472
|
+
45 -0.7769 2.00000
|
1473
|
+
46 -0.6752 2.00000
|
1474
|
+
47 -0.5459 2.00000
|
1475
|
+
48 -0.0933 2.00000
|
1476
|
+
49 0.1347 2.00000
|
1477
|
+
50 0.4588 2.00000
|
1478
|
+
51 1.6317 0.00000
|
1479
|
+
52 3.1549 0.00000
|
1480
|
+
53 3.4964 0.00000
|
1481
|
+
54 4.1127 0.00000
|
1482
|
+
55 4.8270 0.00000
|
1483
|
+
56 5.7140 0.00000
|
1484
|
+
57 6.2384 0.00000
|
1485
|
+
58 6.6283 0.00000
|
1486
|
+
59 7.0071 0.00000
|
1487
|
+
60 7.4226 0.00000
|
1488
|
+
|
1489
|
+
k-point 3 : -0.3750 0.1250 0.1250
|
1490
|
+
band No. band energies occupation
|
1491
|
+
1 -43.7511 2.00000
|
1492
|
+
2 -43.3721 2.00000
|
1493
|
+
3 -43.2743 2.00000
|
1494
|
+
4 -43.2180 2.00000
|
1495
|
+
5 -43.1856 2.00000
|
1496
|
+
6 -43.1002 2.00000
|
1497
|
+
7 -42.9450 2.00000
|
1498
|
+
8 -42.9239 2.00000
|
1499
|
+
9 -23.7871 2.00000
|
1500
|
+
10 -23.7741 2.00000
|
1501
|
+
11 -23.7059 2.00000
|
1502
|
+
12 -23.6179 2.00000
|
1503
|
+
13 -23.5816 2.00000
|
1504
|
+
14 -23.5417 2.00000
|
1505
|
+
15 -23.4970 2.00000
|
1506
|
+
16 -23.4316 2.00000
|
1507
|
+
17 -23.4184 2.00000
|
1508
|
+
18 -23.2786 2.00000
|
1509
|
+
19 -20.5276 2.00000
|
1510
|
+
20 -19.3289 2.00000
|
1511
|
+
21 -17.3869 2.00000
|
1512
|
+
22 -17.0546 2.00000
|
1513
|
+
23 -16.5476 2.00000
|
1514
|
+
24 -15.0359 2.00000
|
1515
|
+
25 -14.8232 2.00000
|
1516
|
+
26 -13.7739 2.00000
|
1517
|
+
27 -7.6717 2.00000
|
1518
|
+
28 -6.4416 2.00000
|
1519
|
+
29 -5.6253 2.00000
|
1520
|
+
30 -4.6713 2.00000
|
1521
|
+
31 -4.4440 2.00000
|
1522
|
+
32 -4.1989 2.00000
|
1523
|
+
33 -3.5140 2.00000
|
1524
|
+
34 -3.4153 2.00000
|
1525
|
+
35 -3.2091 2.00000
|
1526
|
+
36 -3.0403 2.00000
|
1527
|
+
37 -2.8489 2.00000
|
1528
|
+
38 -2.2831 2.00000
|
1529
|
+
39 -2.1477 2.00000
|
1530
|
+
40 -1.7836 2.00000
|
1531
|
+
41 -1.6348 2.00000
|
1532
|
+
42 -1.3046 2.00000
|
1533
|
+
43 -1.1494 2.00000
|
1534
|
+
44 -0.7983 2.00000
|
1535
|
+
45 -0.7627 2.00000
|
1536
|
+
46 -0.6831 2.00000
|
1537
|
+
47 -0.5586 2.00000
|
1538
|
+
48 -0.0682 2.00000
|
1539
|
+
49 0.1084 2.00000
|
1540
|
+
50 0.4369 2.00000
|
1541
|
+
51 1.5880 0.00000
|
1542
|
+
52 3.0977 0.00000
|
1543
|
+
53 3.5913 0.00000
|
1544
|
+
54 4.2024 0.00000
|
1545
|
+
55 4.7592 0.00000
|
1546
|
+
56 5.7434 0.00000
|
1547
|
+
57 6.3024 0.00000
|
1548
|
+
58 6.6897 0.00000
|
1549
|
+
59 6.9176 0.00000
|
1550
|
+
60 7.2551 0.00000
|
1551
|
+
|
1552
|
+
k-point 4 : -0.1250 0.1250 0.1250
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60 7.3690 0.00000
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1680
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1741
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1743
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1802
|
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1803
|
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|
1804
|
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1805
|
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1806
|
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|
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1808
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1810
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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1865
|
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1866
|
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|
1867
|
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|
1868
|
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1869
|
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|
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1871
|
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3 -43.2743 2.00000
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1872
|
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1873
|
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|
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|
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1877
|
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|
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|
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|
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|
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|
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|
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1887
|
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1888
|
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|
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1890
|
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1891
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1897
|
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29 -5.6242 2.00000
|
1898
|
+
30 -4.6612 2.00000
|
1899
|
+
31 -4.3872 2.00000
|
1900
|
+
32 -4.2554 2.00000
|
1901
|
+
33 -3.6441 2.00000
|
1902
|
+
34 -3.2681 2.00000
|
1903
|
+
35 -3.1541 2.00000
|
1904
|
+
36 -3.0313 2.00000
|
1905
|
+
37 -2.7219 2.00000
|
1906
|
+
38 -2.3884 2.00000
|
1907
|
+
39 -2.2040 2.00000
|
1908
|
+
40 -1.8553 2.00000
|
1909
|
+
41 -1.7066 2.00000
|
1910
|
+
42 -1.4873 2.00000
|
1911
|
+
43 -1.2170 2.00000
|
1912
|
+
44 -0.8143 2.00000
|
1913
|
+
45 -0.7531 2.00000
|
1914
|
+
46 -0.6378 2.00000
|
1915
|
+
47 -0.5905 2.00000
|
1916
|
+
48 -0.0383 2.00000
|
1917
|
+
49 0.1702 2.00000
|
1918
|
+
50 0.4322 2.00000
|
1919
|
+
51 1.6822 0.00000
|
1920
|
+
52 3.1745 0.00000
|
1921
|
+
53 3.7203 0.00000
|
1922
|
+
54 4.1046 0.00000
|
1923
|
+
55 4.6437 0.00000
|
1924
|
+
56 5.9857 0.00000
|
1925
|
+
57 6.1395 0.00000
|
1926
|
+
58 6.5744 0.00000
|
1927
|
+
59 7.1041 0.00000
|
1928
|
+
60 7.2595 0.00000
|
1929
|
+
|
1930
|
+
k-point 10 : 0.3750 -0.3750 0.1250
|
1931
|
+
band No. band energies occupation
|
1932
|
+
1 -43.7512 2.00000
|
1933
|
+
2 -43.3721 2.00000
|
1934
|
+
3 -43.2742 2.00000
|
1935
|
+
4 -43.2176 2.00000
|
1936
|
+
5 -43.1861 2.00000
|
1937
|
+
6 -43.1001 2.00000
|
1938
|
+
7 -42.9451 2.00000
|
1939
|
+
8 -42.9240 2.00000
|
1940
|
+
9 -23.7871 2.00000
|
1941
|
+
10 -23.7741 2.00000
|
1942
|
+
11 -23.7059 2.00000
|
1943
|
+
12 -23.6178 2.00000
|
1944
|
+
13 -23.5815 2.00000
|
1945
|
+
14 -23.5417 2.00000
|
1946
|
+
15 -23.4973 2.00000
|
1947
|
+
16 -23.4316 2.00000
|
1948
|
+
17 -23.4184 2.00000
|
1949
|
+
18 -23.2786 2.00000
|
1950
|
+
19 -20.5273 2.00000
|
1951
|
+
20 -19.3291 2.00000
|
1952
|
+
21 -17.3414 2.00000
|
1953
|
+
22 -17.0650 2.00000
|
1954
|
+
23 -16.5960 2.00000
|
1955
|
+
24 -15.0376 2.00000
|
1956
|
+
25 -14.8229 2.00000
|
1957
|
+
26 -13.7727 2.00000
|
1958
|
+
27 -7.6954 2.00000
|
1959
|
+
28 -6.3095 2.00000
|
1960
|
+
29 -5.6319 2.00000
|
1961
|
+
30 -4.6716 2.00000
|
1962
|
+
31 -4.3781 2.00000
|
1963
|
+
32 -4.2575 2.00000
|
1964
|
+
33 -3.5199 2.00000
|
1965
|
+
34 -3.3498 2.00000
|
1966
|
+
35 -3.1581 2.00000
|
1967
|
+
36 -3.0510 2.00000
|
1968
|
+
37 -2.7279 2.00000
|
1969
|
+
38 -2.3890 2.00000
|
1970
|
+
39 -2.2330 2.00000
|
1971
|
+
40 -1.8111 2.00000
|
1972
|
+
41 -1.6568 2.00000
|
1973
|
+
42 -1.5139 2.00000
|
1974
|
+
43 -1.2149 2.00000
|
1975
|
+
44 -0.7722 2.00000
|
1976
|
+
45 -0.7202 2.00000
|
1977
|
+
46 -0.6793 2.00000
|
1978
|
+
47 -0.5769 2.00000
|
1979
|
+
48 -0.0959 2.00000
|
1980
|
+
49 0.2278 2.00000
|
1981
|
+
50 0.4313 2.00000
|
1982
|
+
51 1.6871 0.00000
|
1983
|
+
52 3.1544 0.00000
|
1984
|
+
53 3.5267 0.00000
|
1985
|
+
54 3.8106 0.00000
|
1986
|
+
55 4.7752 0.00000
|
1987
|
+
56 5.8979 0.00000
|
1988
|
+
57 6.3848 0.00000
|
1989
|
+
58 6.5792 0.00000
|
1990
|
+
59 7.0321 0.00000
|
1991
|
+
60 7.2745 0.00000
|
1992
|
+
|
1993
|
+
k-point 11 : -0.3750 -0.3750 0.1250
|
1994
|
+
band No. band energies occupation
|
1995
|
+
1 -43.7511 2.00000
|
1996
|
+
2 -43.3721 2.00000
|
1997
|
+
3 -43.2742 2.00000
|
1998
|
+
4 -43.2176 2.00000
|
1999
|
+
5 -43.1861 2.00000
|
2000
|
+
6 -43.1001 2.00000
|
2001
|
+
7 -42.9451 2.00000
|
2002
|
+
8 -42.9240 2.00000
|
2003
|
+
9 -23.7871 2.00000
|
2004
|
+
10 -23.7741 2.00000
|
2005
|
+
11 -23.7059 2.00000
|
2006
|
+
12 -23.6179 2.00000
|
2007
|
+
13 -23.5815 2.00000
|
2008
|
+
14 -23.5417 2.00000
|
2009
|
+
15 -23.4973 2.00000
|
2010
|
+
16 -23.4316 2.00000
|
2011
|
+
17 -23.4184 2.00000
|
2012
|
+
18 -23.2786 2.00000
|
2013
|
+
19 -20.5273 2.00000
|
2014
|
+
20 -19.3291 2.00000
|
2015
|
+
21 -17.3405 2.00000
|
2016
|
+
22 -17.0660 2.00000
|
2017
|
+
23 -16.5958 2.00000
|
2018
|
+
24 -15.0382 2.00000
|
2019
|
+
25 -14.8226 2.00000
|
2020
|
+
26 -13.7730 2.00000
|
2021
|
+
27 -7.6884 2.00000
|
2022
|
+
28 -6.3233 2.00000
|
2023
|
+
29 -5.6269 2.00000
|
2024
|
+
30 -4.6594 2.00000
|
2025
|
+
31 -4.3695 2.00000
|
2026
|
+
32 -4.2699 2.00000
|
2027
|
+
33 -3.6053 2.00000
|
2028
|
+
34 -3.3098 2.00000
|
2029
|
+
35 -3.1490 2.00000
|
2030
|
+
36 -3.0237 2.00000
|
2031
|
+
37 -2.7226 2.00000
|
2032
|
+
38 -2.4249 2.00000
|
2033
|
+
39 -2.1723 2.00000
|
2034
|
+
40 -1.8211 2.00000
|
2035
|
+
41 -1.6549 2.00000
|
2036
|
+
42 -1.5096 2.00000
|
2037
|
+
43 -1.1589 2.00000
|
2038
|
+
44 -0.8069 2.00000
|
2039
|
+
45 -0.7518 2.00000
|
2040
|
+
46 -0.6581 2.00000
|
2041
|
+
47 -0.5918 2.00000
|
2042
|
+
48 -0.1993 2.00000
|
2043
|
+
49 0.3069 2.00000
|
2044
|
+
50 0.4519 2.00000
|
2045
|
+
51 1.6592 0.00000
|
2046
|
+
52 3.1008 0.00000
|
2047
|
+
53 3.6096 0.00000
|
2048
|
+
54 3.8253 0.00000
|
2049
|
+
55 4.6841 0.00000
|
2050
|
+
56 5.9143 0.00000
|
2051
|
+
57 6.3229 0.00000
|
2052
|
+
58 6.6116 0.00000
|
2053
|
+
59 7.0191 0.00000
|
2054
|
+
60 7.3802 0.00000
|
2055
|
+
|
2056
|
+
k-point 12 : -0.1250 -0.3750 0.1250
|
2057
|
+
band No. band energies occupation
|
2058
|
+
1 -43.7511 2.00000
|
2059
|
+
2 -43.3721 2.00000
|
2060
|
+
3 -43.2743 2.00000
|
2061
|
+
4 -43.2176 2.00000
|
2062
|
+
5 -43.1860 2.00000
|
2063
|
+
6 -43.1001 2.00000
|
2064
|
+
7 -42.9451 2.00000
|
2065
|
+
8 -42.9240 2.00000
|
2066
|
+
9 -23.7871 2.00000
|
2067
|
+
10 -23.7740 2.00000
|
2068
|
+
11 -23.7059 2.00000
|
2069
|
+
12 -23.6179 2.00000
|
2070
|
+
13 -23.5815 2.00000
|
2071
|
+
14 -23.5417 2.00000
|
2072
|
+
15 -23.4973 2.00000
|
2073
|
+
16 -23.4316 2.00000
|
2074
|
+
17 -23.4184 2.00000
|
2075
|
+
18 -23.2785 2.00000
|
2076
|
+
19 -20.5275 2.00000
|
2077
|
+
20 -19.3294 2.00000
|
2078
|
+
21 -17.3380 2.00000
|
2079
|
+
22 -17.0665 2.00000
|
2080
|
+
23 -16.5956 2.00000
|
2081
|
+
24 -15.0388 2.00000
|
2082
|
+
25 -14.8221 2.00000
|
2083
|
+
26 -13.7762 2.00000
|
2084
|
+
27 -7.6630 2.00000
|
2085
|
+
28 -6.3465 2.00000
|
2086
|
+
29 -5.6197 2.00000
|
2087
|
+
30 -4.6467 2.00000
|
2088
|
+
31 -4.3823 2.00000
|
2089
|
+
32 -4.2656 2.00000
|
2090
|
+
33 -3.6930 2.00000
|
2091
|
+
34 -3.2857 2.00000
|
2092
|
+
35 -3.1261 2.00000
|
2093
|
+
36 -2.9975 2.00000
|
2094
|
+
37 -2.7220 2.00000
|
2095
|
+
38 -2.4190 2.00000
|
2096
|
+
39 -2.1502 2.00000
|
2097
|
+
40 -1.8572 2.00000
|
2098
|
+
41 -1.7014 2.00000
|
2099
|
+
42 -1.4923 2.00000
|
2100
|
+
43 -1.1637 2.00000
|
2101
|
+
44 -0.8569 2.00000
|
2102
|
+
45 -0.7609 2.00000
|
2103
|
+
46 -0.6433 2.00000
|
2104
|
+
47 -0.5970 2.00000
|
2105
|
+
48 -0.1479 2.00000
|
2106
|
+
49 0.2598 2.00000
|
2107
|
+
50 0.4533 2.00000
|
2108
|
+
51 1.6582 0.00000
|
2109
|
+
52 3.1266 0.00000
|
2110
|
+
53 3.8071 0.00000
|
2111
|
+
54 4.1254 0.00000
|
2112
|
+
55 4.5563 0.00000
|
2113
|
+
56 5.9314 0.00000
|
2114
|
+
57 6.0694 0.00000
|
2115
|
+
58 6.6763 0.00000
|
2116
|
+
59 7.1064 0.00000
|
2117
|
+
60 7.2950 0.00000
|
2118
|
+
|
2119
|
+
k-point 13 : 0.1250 -0.1250 0.1250
|
2120
|
+
band No. band energies occupation
|
2121
|
+
1 -43.7512 2.00000
|
2122
|
+
2 -43.3721 2.00000
|
2123
|
+
3 -43.2743 2.00000
|
2124
|
+
4 -43.2180 2.00000
|
2125
|
+
5 -43.1856 2.00000
|
2126
|
+
6 -43.1002 2.00000
|
2127
|
+
7 -42.9450 2.00000
|
2128
|
+
8 -42.9240 2.00000
|
2129
|
+
9 -23.7871 2.00000
|
2130
|
+
10 -23.7741 2.00000
|
2131
|
+
11 -23.7059 2.00000
|
2132
|
+
12 -23.6179 2.00000
|
2133
|
+
13 -23.5816 2.00000
|
2134
|
+
14 -23.5417 2.00000
|
2135
|
+
15 -23.4970 2.00000
|
2136
|
+
16 -23.4316 2.00000
|
2137
|
+
17 -23.4184 2.00000
|
2138
|
+
18 -23.2785 2.00000
|
2139
|
+
19 -20.5277 2.00000
|
2140
|
+
20 -19.3291 2.00000
|
2141
|
+
21 -17.3849 2.00000
|
2142
|
+
22 -17.0549 2.00000
|
2143
|
+
23 -16.5474 2.00000
|
2144
|
+
24 -15.0359 2.00000
|
2145
|
+
25 -14.8233 2.00000
|
2146
|
+
26 -13.7771 2.00000
|
2147
|
+
27 -7.6493 2.00000
|
2148
|
+
28 -6.4544 2.00000
|
2149
|
+
29 -5.6179 2.00000
|
2150
|
+
30 -4.6625 2.00000
|
2151
|
+
31 -4.4423 2.00000
|
2152
|
+
32 -4.2613 2.00000
|
2153
|
+
33 -3.5709 2.00000
|
2154
|
+
34 -3.3313 2.00000
|
2155
|
+
35 -3.1282 2.00000
|
2156
|
+
36 -3.0517 2.00000
|
2157
|
+
37 -2.8852 2.00000
|
2158
|
+
38 -2.3091 2.00000
|
2159
|
+
39 -2.1356 2.00000
|
2160
|
+
40 -1.7898 2.00000
|
2161
|
+
41 -1.6489 2.00000
|
2162
|
+
42 -1.3196 2.00000
|
2163
|
+
43 -1.2382 2.00000
|
2164
|
+
44 -0.8516 2.00000
|
2165
|
+
45 -0.7385 2.00000
|
2166
|
+
46 -0.6475 2.00000
|
2167
|
+
47 -0.5667 2.00000
|
2168
|
+
48 -0.1510 2.00000
|
2169
|
+
49 0.1675 2.00000
|
2170
|
+
50 0.4725 2.00000
|
2171
|
+
51 1.6124 0.00000
|
2172
|
+
52 3.1819 0.00000
|
2173
|
+
53 3.9582 0.00000
|
2174
|
+
54 4.2656 0.00000
|
2175
|
+
55 4.7979 0.00000
|
2176
|
+
56 5.8038 0.00000
|
2177
|
+
57 5.9335 0.00000
|
2178
|
+
58 6.7002 0.00000
|
2179
|
+
59 6.8988 0.00000
|
2180
|
+
60 7.2034 0.00000
|
2181
|
+
|
2182
|
+
k-point 14 : 0.3750 -0.1250 0.1250
|
2183
|
+
band No. band energies occupation
|
2184
|
+
1 -43.7512 2.00000
|
2185
|
+
2 -43.3721 2.00000
|
2186
|
+
3 -43.2743 2.00000
|
2187
|
+
4 -43.2180 2.00000
|
2188
|
+
5 -43.1856 2.00000
|
2189
|
+
6 -43.1002 2.00000
|
2190
|
+
7 -42.9450 2.00000
|
2191
|
+
8 -42.9239 2.00000
|
2192
|
+
9 -23.7871 2.00000
|
2193
|
+
10 -23.7742 2.00000
|
2194
|
+
11 -23.7059 2.00000
|
2195
|
+
12 -23.6179 2.00000
|
2196
|
+
13 -23.5816 2.00000
|
2197
|
+
14 -23.5417 2.00000
|
2198
|
+
15 -23.4970 2.00000
|
2199
|
+
16 -23.4316 2.00000
|
2200
|
+
17 -23.4185 2.00000
|
2201
|
+
18 -23.2786 2.00000
|
2202
|
+
19 -20.5276 2.00000
|
2203
|
+
20 -19.3288 2.00000
|
2204
|
+
21 -17.3887 2.00000
|
2205
|
+
22 -17.0526 2.00000
|
2206
|
+
23 -16.5478 2.00000
|
2207
|
+
24 -15.0358 2.00000
|
2208
|
+
25 -14.8234 2.00000
|
2209
|
+
26 -13.7738 2.00000
|
2210
|
+
27 -7.6787 2.00000
|
2211
|
+
28 -6.4225 2.00000
|
2212
|
+
29 -5.6317 2.00000
|
2213
|
+
30 -4.6744 2.00000
|
2214
|
+
31 -4.4401 2.00000
|
2215
|
+
32 -4.2207 2.00000
|
2216
|
+
33 -3.5373 2.00000
|
2217
|
+
34 -3.4556 2.00000
|
2218
|
+
35 -3.1341 2.00000
|
2219
|
+
36 -2.9912 2.00000
|
2220
|
+
37 -2.8670 2.00000
|
2221
|
+
38 -2.2758 2.00000
|
2222
|
+
39 -2.1844 2.00000
|
2223
|
+
40 -1.7437 2.00000
|
2224
|
+
41 -1.6050 2.00000
|
2225
|
+
42 -1.3511 2.00000
|
2226
|
+
43 -1.2287 2.00000
|
2227
|
+
44 -0.7959 2.00000
|
2228
|
+
45 -0.7515 2.00000
|
2229
|
+
46 -0.6590 2.00000
|
2230
|
+
47 -0.5450 2.00000
|
2231
|
+
48 -0.1772 2.00000
|
2232
|
+
49 0.2001 2.00000
|
2233
|
+
50 0.4556 2.00000
|
2234
|
+
51 1.6336 0.00000
|
2235
|
+
52 3.1456 0.00000
|
2236
|
+
53 3.5122 0.00000
|
2237
|
+
54 4.2017 0.00000
|
2238
|
+
55 4.8143 0.00000
|
2239
|
+
56 5.7459 0.00000
|
2240
|
+
57 6.2613 0.00000
|
2241
|
+
58 6.6065 0.00000
|
2242
|
+
59 6.9333 0.00000
|
2243
|
+
60 7.2476 0.00000
|
2244
|
+
|
2245
|
+
k-point 15 : -0.3750 -0.1250 0.1250
|
2246
|
+
band No. band energies occupation
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56 5.7669 0.00000
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2303
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2304
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2305
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60 7.5149 0.00000
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2308
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2322
|
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2323
|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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45 -0.7533 2.00000
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|
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|
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|
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|
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|
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55 4.7765 0.00000
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|
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56 5.7109 0.00000
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|
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57 5.9466 0.00000
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|
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58 6.6634 0.00000
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2368
|
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59 6.9664 0.00000
|
2369
|
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60 7.4230 0.00000
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2370
|
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|
2371
|
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|
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2373
|
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2374
|
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|
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4 -43.2177 2.00000
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|
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2381
|
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11 -23.7063 2.00000
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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23 -16.5477 2.00000
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|
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|
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|
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|
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|
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27 -7.5137 2.00000
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|
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2401
|
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29 -5.5235 2.00000
|
2402
|
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30 -4.6782 2.00000
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|
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31 -4.4874 2.00000
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|
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32 -4.3310 2.00000
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|
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33 -3.5114 2.00000
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|
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|
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|
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|
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|
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|
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|
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|
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|
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42 -1.3269 2.00000
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|
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43 -1.1843 2.00000
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|
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44 -0.8878 2.00000
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2417
|
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45 -0.7415 2.00000
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|
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|
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47 -0.5374 2.00000
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2420
|
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48 -0.4945 2.00000
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2421
|
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49 0.1691 2.00000
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2422
|
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50 0.3806 2.00000
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|
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51 2.6642 0.00000
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|
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52 2.8892 0.00000
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2425
|
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56 5.3158 0.00000
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|
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57 6.0523 0.00000
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58 6.4125 0.00000
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2431
|
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59 6.8073 0.00000
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2432
|
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60 7.2613 0.00000
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2433
|
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|
2434
|
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|
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2436
|
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1 -43.7511 2.00000
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2437
|
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2438
|
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3 -43.2743 2.00000
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|
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4 -43.2178 2.00000
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2440
|
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5 -43.1851 2.00000
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2441
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2442
|
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2443
|
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2444
|
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2445
|
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|
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11 -23.7063 2.00000
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|
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12 -23.6189 2.00000
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|
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2449
|
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2450
|
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|
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|
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|
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2454
|
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2455
|
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|
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|
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2458
|
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|
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|
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|
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2462
|
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2463
|
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|
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29 -5.5203 2.00000
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2465
|
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30 -4.6621 2.00000
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2466
|
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31 -4.4582 2.00000
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|
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|
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|
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2470
|
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|
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|
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|
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|
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|
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|
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|
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|
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2480
|
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|
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2482
|
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|
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2484
|
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|
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50 0.3967 2.00000
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|
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51 2.5190 0.00000
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2487
|
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2488
|
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|
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|
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|
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56 5.2056 0.00000
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2492
|
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57 5.9964 0.00000
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|
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2494
|
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59 6.9554 0.00000
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2495
|
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60 7.5252 0.00000
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2496
|
+
|
2497
|
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|
2498
|
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band No. band energies occupation
|
2499
|
+
1 -43.7511 2.00000
|
2500
|
+
2 -43.3719 2.00000
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2501
|
+
3 -43.2743 2.00000
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2502
|
+
4 -43.2178 2.00000
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2503
|
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5 -43.1851 2.00000
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2504
|
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6 -43.1009 2.00000
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2505
|
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2506
|
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8 -42.9239 2.00000
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2507
|
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2508
|
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2509
|
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11 -23.7063 2.00000
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2510
|
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12 -23.6189 2.00000
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2511
|
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13 -23.5803 2.00000
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2512
|
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2513
|
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2514
|
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16 -23.4316 2.00000
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2515
|
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17 -23.4185 2.00000
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2516
|
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18 -23.2785 2.00000
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2517
|
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19 -20.5252 2.00000
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2518
|
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20 -19.3294 2.00000
|
2519
|
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21 -17.3813 2.00000
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2520
|
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2521
|
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2522
|
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24 -15.0497 2.00000
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|
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2524
|
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26 -13.7714 2.00000
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2525
|
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2526
|
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2527
|
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29 -5.5089 2.00000
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2528
|
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30 -4.6163 2.00000
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2529
|
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31 -4.4557 2.00000
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2530
|
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2531
|
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33 -3.5731 2.00000
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2532
|
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34 -3.4136 2.00000
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|
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2534
|
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2535
|
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|
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|
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|
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|
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|
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|
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2542
|
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|
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|
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2545
|
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2546
|
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48 -0.4254 2.00000
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2547
|
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49 0.1395 2.00000
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2548
|
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50 0.3911 2.00000
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2549
|
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51 2.4649 0.00000
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2550
|
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52 2.7971 0.00000
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2551
|
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53 4.2335 0.00000
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2552
|
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54 4.3907 0.00000
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|
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55 5.0169 0.00000
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2554
|
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56 5.3155 0.00000
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2555
|
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57 6.0273 0.00000
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2556
|
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58 6.5820 0.00000
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2557
|
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59 7.0759 0.00000
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2558
|
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60 7.4118 0.00000
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2559
|
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|
2560
|
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|
2561
|
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band No. band energies occupation
|
2562
|
+
1 -43.7511 2.00000
|
2563
|
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2 -43.3720 2.00000
|
2564
|
+
3 -43.2743 2.00000
|
2565
|
+
4 -43.2177 2.00000
|
2566
|
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5 -43.1851 2.00000
|
2567
|
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6 -43.1009 2.00000
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2568
|
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7 -42.9452 2.00000
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2569
|
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8 -42.9239 2.00000
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2570
|
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2571
|
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10 -23.7741 2.00000
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2572
|
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11 -23.7063 2.00000
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2573
|
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12 -23.6189 2.00000
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2574
|
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13 -23.5803 2.00000
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2575
|
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14 -23.5412 2.00000
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2576
|
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15 -23.4970 2.00000
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2577
|
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16 -23.4316 2.00000
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2578
|
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17 -23.4185 2.00000
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2579
|
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18 -23.2785 2.00000
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2580
|
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19 -20.5253 2.00000
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2581
|
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20 -19.3297 2.00000
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2582
|
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21 -17.3808 2.00000
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2583
|
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2584
|
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|
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24 -15.0494 2.00000
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2586
|
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2587
|
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2588
|
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27 -7.5061 2.00000
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2589
|
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28 -6.6165 2.00000
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2590
|
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29 -5.5117 2.00000
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2591
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2623
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2686
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|
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2736
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2746
|
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59 7.0601 0.00000
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2747
|
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60 7.3135 0.00000
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2748
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|
2749
|
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2751
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2752
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|
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2755
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2756
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2759
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2761
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2762
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2765
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2766
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2768
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2769
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2770
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2773
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|
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2777
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2778
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|
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2780
|
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|
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|
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|
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|
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|
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2799
|
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|
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2801
|
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51 2.5412 0.00000
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2802
|
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2803
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2804
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2805
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55 4.7797 0.00000
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2806
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2807
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2808
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2809
|
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2810
|
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2811
|
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|
2812
|
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2813
|
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2814
|
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2815
|
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2816
|
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2817
|
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2818
|
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|
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2820
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2821
|
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2822
|
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2823
|
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2824
|
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2825
|
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2826
|
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2827
|
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2828
|
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2829
|
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2830
|
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2831
|
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2832
|
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2833
|
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2834
|
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2835
|
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2836
|
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2837
|
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2838
|
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2839
|
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2840
|
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2841
|
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2842
|
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2843
|
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2844
|
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|
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|
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|
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|
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2849
|
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|
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|
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|
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|
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|
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|
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|
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2857
|
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|
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|
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2860
|
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2861
|
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2862
|
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2863
|
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50 0.3672 2.00000
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2864
|
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51 2.6568 0.00000
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2865
|
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2866
|
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2867
|
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2868
|
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55 4.9549 0.00000
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2869
|
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2870
|
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2871
|
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2872
|
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59 7.0029 0.00000
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2873
|
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60 7.4317 0.00000
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2874
|
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|
2875
|
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|
2876
|
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2877
|
+
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2878
|
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2 -43.3720 2.00000
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2879
|
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3 -43.2743 2.00000
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2880
|
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4 -43.2174 2.00000
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2881
|
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5 -43.1856 2.00000
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2882
|
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6 -43.1008 2.00000
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|
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|
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2885
|
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2886
|
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|
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11 -23.7063 2.00000
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2888
|
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2889
|
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2890
|
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2891
|
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2892
|
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2893
|
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|
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2895
|
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|
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2897
|
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2898
|
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2899
|
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2900
|
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2901
|
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25 -14.8238 2.00000
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2902
|
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26 -13.7727 2.00000
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2903
|
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2904
|
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2905
|
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2906
|
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2907
|
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31 -4.4494 2.00000
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2908
|
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2909
|
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2910
|
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2911
|
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2912
|
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2913
|
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2914
|
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2915
|
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2916
|
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2917
|
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2918
|
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|
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2920
|
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2921
|
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2922
|
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2923
|
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2924
|
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2925
|
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2926
|
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2927
|
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51 2.7017 0.00000
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2928
|
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52 2.9519 0.00000
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2929
|
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53 3.8684 0.00000
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2930
|
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54 4.6112 0.00000
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2931
|
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55 5.0165 0.00000
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2932
|
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56 5.2106 0.00000
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2933
|
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57 6.0146 0.00000
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2934
|
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58 6.6274 0.00000
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2935
|
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59 6.9977 0.00000
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2936
|
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3127
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3141
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3189
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3190
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3191
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3192
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3193
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3194
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3196
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3197
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3199
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3200
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3201
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3202
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3203
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3204
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3206
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3207
|
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3210
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3211
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3212
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3213
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3214
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3225
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|
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3243
|
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|
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3253
|
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|
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3256
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3259
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3260
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3263
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3264
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3265
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3266
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3268
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3269
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3270
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3272
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3273
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3274
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3276
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3277
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3279
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3280
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3281
|
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27 -7.5214 2.00000
|
3282
|
+
28 -6.6325 2.00000
|
3283
|
+
29 -5.5057 2.00000
|
3284
|
+
30 -4.6036 2.00000
|
3285
|
+
31 -4.4682 2.00000
|
3286
|
+
32 -4.2758 2.00000
|
3287
|
+
33 -3.6340 2.00000
|
3288
|
+
34 -3.4661 2.00000
|
3289
|
+
35 -3.1708 2.00000
|
3290
|
+
36 -3.0751 2.00000
|
3291
|
+
37 -2.8133 2.00000
|
3292
|
+
38 -2.2554 2.00000
|
3293
|
+
39 -2.1634 2.00000
|
3294
|
+
40 -1.8014 2.00000
|
3295
|
+
41 -1.6328 2.00000
|
3296
|
+
42 -1.3180 2.00000
|
3297
|
+
43 -1.1312 2.00000
|
3298
|
+
44 -0.8092 2.00000
|
3299
|
+
45 -0.7439 2.00000
|
3300
|
+
46 -0.6877 2.00000
|
3301
|
+
47 -0.5362 2.00000
|
3302
|
+
48 -0.4893 2.00000
|
3303
|
+
49 0.1341 2.00000
|
3304
|
+
50 0.3971 2.00000
|
3305
|
+
51 2.4931 0.00000
|
3306
|
+
52 2.7990 0.00000
|
3307
|
+
53 4.1906 0.00000
|
3308
|
+
54 4.3817 0.00000
|
3309
|
+
55 5.0878 0.00000
|
3310
|
+
56 5.2946 0.00000
|
3311
|
+
57 5.9443 0.00000
|
3312
|
+
58 6.4903 0.00000
|
3313
|
+
59 7.0311 0.00000
|
3314
|
+
60 7.6072 0.00000
|
3315
|
+
|
3316
|
+
k-point 32 : -0.1250 -0.1250 0.3750
|
3317
|
+
band No. band energies occupation
|
3318
|
+
1 -43.7511 2.00000
|
3319
|
+
2 -43.3720 2.00000
|
3320
|
+
3 -43.2743 2.00000
|
3321
|
+
4 -43.2177 2.00000
|
3322
|
+
5 -43.1851 2.00000
|
3323
|
+
6 -43.1009 2.00000
|
3324
|
+
7 -42.9452 2.00000
|
3325
|
+
8 -42.9239 2.00000
|
3326
|
+
9 -23.7874 2.00000
|
3327
|
+
10 -23.7742 2.00000
|
3328
|
+
11 -23.7063 2.00000
|
3329
|
+
12 -23.6189 2.00000
|
3330
|
+
13 -23.5803 2.00000
|
3331
|
+
14 -23.5412 2.00000
|
3332
|
+
15 -23.4970 2.00000
|
3333
|
+
16 -23.4316 2.00000
|
3334
|
+
17 -23.4185 2.00000
|
3335
|
+
18 -23.2785 2.00000
|
3336
|
+
19 -20.5253 2.00000
|
3337
|
+
20 -19.3296 2.00000
|
3338
|
+
21 -17.3812 2.00000
|
3339
|
+
22 -17.0588 2.00000
|
3340
|
+
23 -16.5480 2.00000
|
3341
|
+
24 -15.0496 2.00000
|
3342
|
+
25 -14.8237 2.00000
|
3343
|
+
26 -13.7745 2.00000
|
3344
|
+
27 -7.5021 2.00000
|
3345
|
+
28 -6.6153 2.00000
|
3346
|
+
29 -5.5077 2.00000
|
3347
|
+
30 -4.6510 2.00000
|
3348
|
+
31 -4.5023 2.00000
|
3349
|
+
32 -4.3261 2.00000
|
3350
|
+
33 -3.5615 2.00000
|
3351
|
+
34 -3.4791 2.00000
|
3352
|
+
35 -3.1608 2.00000
|
3353
|
+
36 -3.0728 2.00000
|
3354
|
+
37 -2.8480 2.00000
|
3355
|
+
38 -2.2582 2.00000
|
3356
|
+
39 -2.1039 2.00000
|
3357
|
+
40 -1.7696 2.00000
|
3358
|
+
41 -1.6286 2.00000
|
3359
|
+
42 -1.3034 2.00000
|
3360
|
+
43 -1.1283 2.00000
|
3361
|
+
44 -0.9179 2.00000
|
3362
|
+
45 -0.7800 2.00000
|
3363
|
+
46 -0.6632 2.00000
|
3364
|
+
47 -0.5551 2.00000
|
3365
|
+
48 -0.4876 2.00000
|
3366
|
+
49 0.1491 2.00000
|
3367
|
+
50 0.3837 2.00000
|
3368
|
+
51 2.6321 0.00000
|
3369
|
+
52 2.8714 0.00000
|
3370
|
+
53 4.1737 0.00000
|
3371
|
+
54 4.6882 0.00000
|
3372
|
+
55 5.0362 0.00000
|
3373
|
+
56 5.3761 0.00000
|
3374
|
+
57 5.9290 0.00000
|
3375
|
+
58 6.3317 0.00000
|
3376
|
+
59 6.9756 0.00000
|
3377
|
+
60 7.1611 0.00000
|
3378
|
+
|
3379
|
+
|
3380
|
+
--------------------------------------------------------------------------------------------------------
|
3381
|
+
|
3382
|
+
|
3383
|
+
soft charge-density along one line, spin component 1
|
3384
|
+
0 1 2 3 4 5 6 7 8 9
|
3385
|
+
total charge-density along one line
|
3386
|
+
|
3387
|
+
pseudopotential strength for first ion, spin component: 1
|
3388
|
+
-50.602 0.000 9.940 0.000 -0.006 0.000 0.002 0.000 0.001 0.000 -0.010 0.000 0.003 0.000 0.002 0.000
|
3389
|
+
9.940 0.000 -0.709 0.000 0.006 0.000 -0.002 0.000 -0.001 0.000 0.005 0.000 -0.001 0.000 -0.001 0.000
|
3390
|
+
-0.006 0.000 0.006 0.000 -0.547 0.000 0.001 0.000 -0.001 0.000 0.216 0.000 0.000 0.000 0.000 0.000
|
3391
|
+
0.002 0.000 -0.002 0.000 0.001 0.000 -0.547 0.000 0.000 0.000 0.000 0.000 0.216 0.000 0.000 0.000
|
3392
|
+
0.001 0.000 -0.001 0.000 -0.001 0.000 0.000 0.000 -0.544 0.000 0.000 0.000 0.000 0.000 0.216 0.000
|
3393
|
+
-0.010 0.000 0.005 0.000 0.216 0.000 0.000 0.000 0.000 0.000 1.885 0.000 0.000 0.000 0.000 0.000
|
3394
|
+
0.003 0.000 -0.001 0.000 0.000 0.000 0.216 0.000 0.000 0.000 0.000 0.000 1.885 0.000 0.000 0.000
|
3395
|
+
0.002 0.000 -0.001 0.000 0.000 0.000 0.000 0.000 0.216 0.000 0.000 0.000 0.000 0.000 1.885 0.000
|
3396
|
+
total augmentation occupancy for first ion, spin component: 1
|
3397
|
+
2.016 0.111 -0.006 0.002 0.001 0.005 -0.001 -0.001
|
3398
|
+
0.111 0.783 -0.067 0.021 0.015 0.011 -0.002 -0.002
|
3399
|
+
-0.006 -0.067 0.092 -0.010 0.011 -0.016 0.001 -0.002
|
3400
|
+
0.002 0.021 -0.010 0.100 0.000 0.001 -0.017 0.001
|
3401
|
+
0.001 0.015 0.011 0.000 0.070 -0.002 0.001 -0.012
|
3402
|
+
0.005 0.011 -0.016 0.001 -0.002 0.003 0.000 0.000
|
3403
|
+
-0.001 -0.002 0.001 -0.017 0.001 0.000 0.003 0.000
|
3404
|
+
-0.001 -0.002 -0.002 0.001 -0.012 0.000 0.000 0.002
|
3405
|
+
|
3406
|
+
|
3407
|
+
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
3408
|
+
|
3409
|
+
|
3410
|
+
|
3411
|
+
|
3412
|
+
--------------------------------------------------------------------------------------------------------
|
3413
|
+
|
3414
|
+
|
3415
|
+
CHARGE: VPU time 12.87: CPU time 12.87
|
3416
|
+
FORLOC: VPU time 0.60: CPU time 0.60
|
3417
|
+
FORNL : VPU time 67.67: CPU time 67.76
|
3418
|
+
STRESS: VPU time 190.64: CPU time 190.90
|
3419
|
+
FORCOR: VPU time 1.94: CPU time 1.95
|
3420
|
+
FORHAR: VPU time 1.01: CPU time 1.02
|
3421
|
+
MIXING: VPU time 0.12: CPU time 0.12
|
3422
|
+
|
3423
|
+
|
3424
|
+
--------------------------------------------------------------------------------------------------------
|
3425
|
+
|
3426
|
+
|
3427
|
+
|
3428
|
+
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
|
3429
|
+
---------------------------------------------------
|
3430
|
+
free energy TOTEN = -90.131816 eV
|
3431
|
+
|
3432
|
+
energy without entropy= -90.131816 energy(sigma->0) = -90.131816
|
3433
|
+
|
3434
|
+
|
3435
|
+
FORCE on cell =-STRESS in cart. coord. units (eV/reduce length):
|
3436
|
+
Direction X Y Z XY YZ ZX
|
3437
|
+
--------------------------------------------------------------------------------------
|
3438
|
+
Alpha Z 298.34 298.34 298.34
|
3439
|
+
Ewald -1552.36 -1368.74 -2141.04 118.81 95.30 332.33
|
3440
|
+
Hartree 1231.05 1358.66 826.85 78.99 60.88 220.13
|
3441
|
+
E(xc) -502.24 -502.01 -503.15 0.07 0.23 0.17
|
3442
|
+
Local -745.19 -1079.87 275.08 -198.61 -158.07 -517.98
|
3443
|
+
n-local -1.18 4.53 -7.32 0.64 1.04 -2.52
|
3444
|
+
augment 173.17 182.24 162.50 0.71 0.88 -11.15
|
3445
|
+
Kinetic 1098.46 1106.93 1088.80 -0.63 -0.24 -20.99
|
3446
|
+
-------------------------------------------------------------------------------------
|
3447
|
+
Total 0.05 0.08 0.05 -0.02 0.01 -0.01
|
3448
|
+
in kB 0.36 0.57 0.34 -0.12 0.09 -0.05
|
3449
|
+
external pressure = 0.43 kB Pullay stress = 0.00 kB
|
3450
|
+
|
3451
|
+
|
3452
|
+
VOLUME and BASIS-vectors are now :
|
3453
|
+
-----------------------------------------------------------------------------
|
3454
|
+
energy-cutoff : 400.00
|
3455
|
+
volume of cell : 223.21
|
3456
|
+
direct lattice vectors reciprocal lattice vectors
|
3457
|
+
6.764310948 -0.164971700 -0.192392433 0.147981192 0.005029029 0.000837593
|
3458
|
+
-0.201028897 5.984325171 -0.414103332 0.004208395 0.167542106 0.004299484
|
3459
|
+
-0.026497262 -0.141229225 5.529349970 0.005464145 0.012722525 0.181204225
|
3460
|
+
|
3461
|
+
length of vectors
|
3462
|
+
6.769057033 6.002003160 5.531216764 0.148068990 0.167650092 0.181732470
|
3463
|
+
|
3464
|
+
|
3465
|
+
FORCES acting on ions
|
3466
|
+
electron-ion (+dipol) ewald-force non-local-force convergence-correction
|
3467
|
+
-----------------------------------------------------------------------------------------------
|
3468
|
+
-.502E+01 -.253E+02 0.797E+01 0.546E+01 0.233E+02 -.732E+01 -.446E+00 0.204E+01 -.656E+00 0.719E-03 -.678E-03 0.941E-03
|
3469
|
+
0.889E+01 0.580E+01 0.435E+02 -.740E+01 -.672E+01 -.430E+02 -.148E+01 0.917E+00 -.406E+00 -.399E-03 -.942E-03 -.118E-02
|
3470
|
+
0.100E+02 0.472E+02 -.240E+02 -.914E+01 -.440E+02 0.227E+02 -.879E+00 -.321E+01 0.134E+01 0.709E-03 -.791E-03 0.120E-03
|
3471
|
+
-.487E+02 0.118E+02 0.214E+02 0.470E+02 -.967E+01 -.219E+02 0.173E+01 -.208E+01 0.542E+00 0.145E-02 -.716E-03 -.181E-02
|
3472
|
+
0.599E+00 0.303E+02 -.365E+01 -.117E-01 -.277E+02 0.522E+01 -.595E+00 -.260E+01 -.157E+01 0.899E-03 0.772E-03 0.903E-03
|
3473
|
+
0.932E+01 0.284E+02 0.108E+02 -.854E+01 -.272E+02 -.918E+01 -.783E+00 -.118E+01 -.166E+01 0.395E-03 -.944E-03 0.220E-03
|
3474
|
+
-.954E+01 -.830E+01 -.240E+01 0.101E+02 0.659E+01 0.109E+01 -.608E+00 0.171E+01 0.131E+01 0.872E-03 0.418E-03 -.158E-02
|
3475
|
+
-.136E+02 0.223E+02 -.514E+02 0.109E+02 -.204E+02 0.515E+02 0.266E+01 -.188E+01 -.133E+00 -.782E-03 -.204E-02 0.274E-02
|
3476
|
+
0.207E+03 -.217E+03 -.165E+03 -.218E+03 0.225E+03 0.170E+03 0.117E+02 -.829E+01 -.477E+01 -.567E-02 0.763E-02 0.505E-02
|
3477
|
+
-.170E+03 -.450E+02 0.146E+03 0.180E+03 0.443E+02 -.147E+03 -.102E+02 0.677E+00 0.126E+01 0.434E-02 0.312E-02 -.851E-02
|
3478
|
+
-.168E+03 -.263E+02 0.170E+03 0.179E+03 0.255E+02 -.205E+03 -.103E+02 0.830E+00 0.349E+02 0.310E-02 0.174E-02 -.143E-02
|
3479
|
+
-.501E+02 -.119E+01 -.237E+02 0.497E+02 0.127E+01 0.240E+02 0.391E+00 -.787E-01 -.306E+00 0.404E-02 -.167E-02 0.771E-04
|
3480
|
+
0.432E+02 0.247E+03 -.134E+02 -.444E+02 -.273E+03 0.939E+01 0.121E+01 0.262E+02 0.405E+01 -.267E-02 -.490E-02 0.263E-02
|
3481
|
+
0.997E+02 -.162E+03 0.685E+01 -.113E+03 0.183E+03 -.621E+01 0.136E+02 -.210E+02 -.641E+00 -.194E-02 0.210E-02 0.785E-03
|
3482
|
+
0.144E+03 0.177E+03 0.199E+02 -.158E+03 -.199E+03 -.176E+02 0.139E+02 0.225E+02 -.228E+01 -.263E-02 -.167E-02 -.132E-02
|
3483
|
+
-.607E+02 -.137E+02 -.670E+02 0.857E+02 0.146E+02 0.881E+02 -.250E+02 -.859E+00 -.211E+02 0.546E-02 -.331E-02 0.296E-02
|
3484
|
+
0.118E+03 -.601E+02 0.701E+02 -.145E+03 0.722E+02 -.895E+02 0.267E+02 -.121E+02 0.194E+02 -.412E-02 -.128E-02 -.422E-02
|
3485
|
+
-.125E+03 -.974E+01 -.143E+03 0.136E+03 0.117E+02 0.174E+03 -.114E+02 -.193E+01 -.317E+02 0.607E-02 0.127E-02 0.586E-02
|
3486
|
+
-----------------------------------------------------------------------------------------------
|
3487
|
+
-.102E+02 0.327E+00 0.241E+01 -.284E-13 0.711E-14 0.568E-13 0.102E+02 -.324E+00 -.241E+01 0.984E-02 -.188E-02 0.223E-02
|
3488
|
+
|
3489
|
+
|
3490
|
+
POSITION TOTAL-FORCE (eV/Angst)
|
3491
|
+
-----------------------------------------------------------------------------------
|
3492
|
+
1.17264 3.87755 3.17922 -0.003453 0.001657 -0.005964
|
3493
|
+
4.26275 3.01650 2.09107 0.003560 0.000128 0.003973
|
3494
|
+
6.20663 0.69766 1.28923 0.003449 -0.001930 0.004491
|
3495
|
+
1.67765 1.80343 0.88615 0.004239 0.006507 -0.010169
|
3496
|
+
1.24715 1.31402 3.55440 -0.007149 0.003228 -0.001795
|
3497
|
+
6.38028 2.60235 4.81515 0.001929 -0.005971 0.005504
|
3498
|
+
1.55654 4.33911 0.41696 0.003760 0.001624 0.001131
|
3499
|
+
3.25161 2.55440 4.18338 -0.008555 -0.000183 0.000831
|
3500
|
+
5.07901 5.19941 4.21656 -0.007160 0.008765 0.002363
|
3501
|
+
3.93514 -0.06802 2.32703 -0.012010 0.000972 0.008101
|
3502
|
+
0.18843 5.64403 3.92334 0.001680 0.008496 -0.002619
|
3503
|
+
1.53151 2.73559 4.80098 0.002618 -0.001670 0.011749
|
3504
|
+
4.89064 3.47006 3.98065 0.000170 -0.010454 -0.002835
|
3505
|
+
2.96614 1.42006 2.47603 0.006649 -0.007949 0.000341
|
3506
|
+
2.68579 4.49316 1.94413 -0.000840 0.007984 -0.001422
|
3507
|
+
0.28681 2.39538 2.16217 0.007946 0.003804 -0.002421
|
3508
|
+
5.83255 2.50298 1.08580 -0.003538 -0.002193 -0.003434
|
3509
|
+
0.49996 5.90133 -0.09103 0.006705 -0.012814 -0.007825
|
3510
|
+
-----------------------------------------------------------------------------------
|
3511
|
+
total drift: 0.000108 0.001591 -0.002709
|
3512
|
+
|
3513
|
+
|
3514
|
+
--------------------------------------------------------------------------------------------------------
|
3515
|
+
|
3516
|
+
|
3517
|
+
|
3518
|
+
|
3519
|
+
--------------------------------------------------------------------------------------------------------
|
3520
|
+
|
3521
|
+
|
3522
|
+
|
3523
|
+
reached required accuracy - stopping structural energy minimisation
|
3524
|
+
writing wavefunctions
|
3525
|
+
LOOP+: VPU time 3266.30: CPU time 3275.24
|
3526
|
+
|
3527
|
+
|
3528
|
+
General timing and accounting informations for this job:
|
3529
|
+
========================================================
|
3530
|
+
|
3531
|
+
Total CPU time used (sec): 3316.575
|
3532
|
+
User time (sec): 3207.244
|
3533
|
+
System time (sec): 109.331
|
3534
|
+
Elapsed time (sec): 3326.271
|
3535
|
+
|
3536
|
+
Maximum memory used (kb): 471832.
|
3537
|
+
Average memory used (kb): 0.
|
3538
|
+
|
3539
|
+
Minor page faults: 30998726
|
3540
|
+
Major page faults: 0
|
3541
|
+
Voluntary context switches: 449
|