vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 02:50:44 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.371 0.582 0.412- 31 1.10 32 1.10 8 1.86 7 1.87 2 0.367 0.470 0.557- 36 1.10 35 1.10 34 1.10 7 1.87 3 0.459 0.504 0.393- 37 1.09 38 1.10 39 1.10 8 1.88 4 0.623 0.612 0.351- 53 1.11 52 1.11 13 1.87 12 1.89 5 0.588 0.517 0.504- 57 1.10 56 1.10 55 1.10 12 1.87 6 0.632 0.717 0.506- 59 1.10 58 1.10 60 1.10 13 1.86 7 0.348 0.555 0.522- 18 1.65 17 1.66 1 1.87 2 1.87 8 0.432 0.589 0.407- 20 1.67 19 1.69 1 1.86 3 1.88 9 0.243 0.558 0.556- 43 1.49 42 1.49 18 1.63 25 1.75 10 0.201 0.471 0.698- 45 1.49 44 1.49 27 1.73 25 1.75 11 0.224 0.412 0.515- 46 1.49 47 1.49 26 1.72 25 1.76 12 0.579 0.551 0.389- 22 1.64 21 1.68 5 1.87 4 1.89 13 0.615 0.700 0.388- 24 1.65 23 1.69 6 1.86 4 1.87 14 0.570 0.425 0.250- 64 1.49 63 1.50 22 1.65 28 1.74 15 0.539 0.290 0.316- 66 1.49 65 1.49 30 1.72 28 1.77 16 0.637 0.321 0.317- 67 1.49 68 1.49 29 1.72 28 1.76 17 0.362 0.612 0.598- 33 0.98 7 1.66 18 0.293 0.553 0.515- 9 1.63 7 1.65 19 0.446 0.625 0.506- 40 0.97 8 1.69 20 0.445 0.643 0.325- 41 0.97 8 1.67 21 0.532 0.597 0.384- 54 0.99 12 1.68 22 0.577 0.486 0.322- 12 1.64 14 1.65 23 0.560 0.717 0.377- 61 0.97 13 1.69 24 0.641 0.750 0.318- 62 0.97 13 1.65 25 0.223 0.480 0.590- 9 1.75 10 1.75 11 1.76 26 0.218 0.433 0.405- 48 1.02 49 1.02 11 1.72 27 0.151 0.510 0.718- 50 1.02 51 1.02 10 1.73 28 0.583 0.346 0.293- 14 1.74 16 1.76 15 1.77 29 0.678 0.367 0.266- 69 1.02 70 1.02 16 1.72 30 0.515 0.247 0.229- 72 1.02 71 1.02 15 1.72 31 0.362 0.546 0.359- 1 1.10 32 0.356 0.631 0.394- 1 1.10 33 0.392 0.630 0.588- 17 0.98 34 0.359 0.431 0.507- 2 1.10 35 0.352 0.456 0.620- 2 1.10 36 0.404 0.468 0.567- 2 1.10 37 0.495 0.512 0.391- 3 1.09 38 0.448 0.481 0.330- 3 1.10 39 0.451 0.469 0.447- 3 1.10 40 0.477 0.639 0.512- 19 0.97 41 0.475 0.643 0.306- 20 0.97 42 0.241 0.602 0.636- 9 1.49 43 0.214 0.586 0.485- 9 1.49 44 0.194 0.398 0.712- 10 1.49 45 0.233 0.500 0.764- 10 1.49 46 0.267 0.375 0.521- 11 1.49 47 0.186 0.367 0.542- 11 1.49 48 0.245 0.448 0.369- 26 1.02 49 0.190 0.457 0.383- 26 1.02 50 0.150 0.560 0.733- 27 1.02 51 0.123 0.497 0.684- 27 1.02 52 0.657 0.595 0.368- 4 1.11 53 0.620 0.612 0.278- 4 1.11 54 0.539 0.645 0.380- 21 0.99 55 0.620 0.489 0.510- 5 1.10 56 0.561 0.482 0.522- 5 1.10 57 0.588 0.557 0.554- 5 1.10 58 0.626 0.770 0.524- 6 1.10 59 0.667 0.705 0.515- 6 1.10 60 0.612 0.686 0.553- 6 1.10 61 0.548 0.763 0.373- 23 0.97 62 0.659 0.785 0.343- 24 0.97 63 0.523 0.422 0.221- 14 1.50 64 0.599 0.440 0.172- 14 1.49 65 0.559 0.239 0.377- 15 1.49 66 0.502 0.328 0.359- 15 1.49 67 0.647 0.327 0.415- 16 1.49 68 0.641 0.249 0.289- 16 1.49 69 0.692 0.407 0.297- 29 1.02 70 0.681 0.370 0.199- 29 1.02 71 0.493 0.269 0.188- 30 1.02 72 0.533 0.211 0.195- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.370712750 0.581806060 0.411601870 0.367374330 0.469632370 0.556603600 0.458516720 0.504301860 0.392643400 0.622966140 0.611778370 0.351275090 0.587870720 0.516836840 0.503922690 0.631551480 0.716853130 0.505911050 0.348310380 0.554891110 0.522037560 0.432468170 0.589046800 0.407275350 0.243123200 0.557713280 0.556141830 0.201104570 0.471258040 0.697777490 0.224071060 0.411849780 0.515180840 0.578619390 0.551182020 0.389369780 0.614855490 0.700245730 0.388271680 0.570311840 0.424844940 0.250212570 0.539056890 0.289648650 0.315750890 0.637245780 0.320579170 0.317482750 0.361623670 0.611613400 0.597991680 0.293406490 0.552876650 0.514951520 0.446071550 0.625244670 0.505595720 0.444599640 0.642646180 0.325342600 0.531933650 0.597063190 0.384412940 0.576907360 0.486357930 0.322162670 0.559994330 0.717473720 0.376794880 0.641212310 0.750141470 0.317862560 0.223477460 0.479531000 0.590278450 0.217966210 0.432796350 0.404616580 0.150653140 0.510236210 0.718113910 0.582698400 0.346261810 0.292511970 0.678274270 0.366768340 0.266244360 0.515284550 0.246510110 0.228681170 0.361607180 0.545778280 0.359019530 0.355767740 0.630543510 0.394180160 0.391500310 0.629860230 0.588039450 0.358780180 0.431014700 0.507230070 0.351631310 0.455846930 0.620272550 0.403684080 0.468392550 0.566663280 0.494592560 0.511551370 0.390574160 0.448412250 0.480629940 0.329756300 0.450610210 0.469246190 0.446724270 0.476864210 0.639404450 0.512418140 0.475479880 0.642674700 0.305725280 0.241464010 0.601890560 0.636342550 0.214270770 0.585755400 0.484510190 0.194410600 0.398220460 0.712080620 0.232642100 0.500443380 0.763784680 0.267299450 0.375253800 0.521035720 0.186449190 0.367311770 0.541792850 0.244988110 0.447727850 0.368814760 0.190032210 0.456521340 0.382685380 0.149882100 0.559898010 0.732835500 0.122656610 0.496518560 0.684388470 0.657212510 0.595006310 0.368090040 0.619684370 0.611994350 0.277650560 0.539315520 0.645354280 0.379888850 0.619573990 0.489097270 0.509523160 0.560930250 0.482013540 0.522441100 0.588115440 0.557172270 0.553883220 0.626180710 0.769605540 0.523813930 0.667080210 0.705308970 0.515076790 0.612460870 0.686132400 0.553346550 0.548238880 0.762612290 0.373431880 0.659181950 0.785475090 0.343298080 0.522693710 0.422179310 0.220871550 0.599409720 0.439999270 0.171942030 0.559031520 0.238789790 0.376879890 0.502211210 0.327617680 0.358999550 0.646586010 0.326593400 0.414958150 0.641124530 0.249124180 0.289272970 0.691748450 0.407409010 0.296564790 0.681305530 0.369623860 0.198885560 0.492919490 0.269455060 0.187918670 0.532630460 0.210899250 0.194920900 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 1 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.033333333 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 Length of vectors 0.033333333 0.050000000 0.066666667 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 1 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 129 number of dos NEDOS = 301 number of ions NIONS = 72 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = ****** max r-space proj IRMAX = 2501 max aug-charges IRDMAX= 4568 dimension x,y,z NGX = 150 NGY = 98 NGZ = 80 dimension x,y,z NGXF= 300 NGYF= 196 NGZF= 160 support grid NGXF= 300 NGYF= 196 NGZF= 160 ions per type = 6 10 8 6 42 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.15, 8.87 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.29, 17.73 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 48.92 32.61 24.46*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 -0.00050 ROPT = -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.206E-25a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 12.01 28.09 16.00 14.00 1.00 Ionic Valenz ZVAL = 4.00 4.00 6.00 5.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.77 1.11 0.73 0.75 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 184.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.19E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 125.00 843.54 Fermi-wavevector in a.u.,A,eV,Ry = 0.447645 0.845925 2.726412 0.200386 Thomas-Fermi vector in A = 1.426660 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 37 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 position of ions in fractional coordinates (direct lattice) 0.37071275 0.58180606 0.41160187 0.36737433 0.46963237 0.55660360 0.45851672 0.50430186 0.39264340 0.62296614 0.61177837 0.35127509 0.58787072 0.51683684 0.50392269 0.63155148 0.71685313 0.50591105 0.34831038 0.55489111 0.52203756 0.43246817 0.58904680 0.40727535 0.24312320 0.55771328 0.55614183 0.20110457 0.47125804 0.69777749 0.22407106 0.41184978 0.51518084 0.57861939 0.55118202 0.38936978 0.61485549 0.70024573 0.38827168 0.57031184 0.42484494 0.25021257 0.53905689 0.28964865 0.31575089 0.63724578 0.32057917 0.31748275 0.36162367 0.61161340 0.59799168 0.29340649 0.55287665 0.51495152 0.44607155 0.62524467 0.50559572 0.44459964 0.64264618 0.32534260 0.53193365 0.59706319 0.38441294 0.57690736 0.48635793 0.32216267 0.55999433 0.71747372 0.37679488 0.64121231 0.75014147 0.31786256 0.22347746 0.47953100 0.59027845 0.21796621 0.43279635 0.40461658 0.15065314 0.51023621 0.71811391 0.58269840 0.34626181 0.29251197 0.67827427 0.36676834 0.26624436 0.51528455 0.24651011 0.22868117 0.36160718 0.54577828 0.35901953 0.35576774 0.63054351 0.39418016 0.39150031 0.62986023 0.58803945 0.35878018 0.43101470 0.50723007 0.35163131 0.45584693 0.62027255 0.40368408 0.46839255 0.56666328 0.49459256 0.51155137 0.39057416 0.44841225 0.48062994 0.32975630 0.45061021 0.46924619 0.44672427 0.47686421 0.63940445 0.51241814 0.47547988 0.64267470 0.30572528 0.24146401 0.60189056 0.63634255 0.21427077 0.58575540 0.48451019 0.19441060 0.39822046 0.71208062 0.23264210 0.50044338 0.76378468 0.26729945 0.37525380 0.52103572 0.18644919 0.36731177 0.54179285 0.24498811 0.44772785 0.36881476 0.19003221 0.45652134 0.38268538 0.14988210 0.55989801 0.73283550 0.12265661 0.49651856 0.68438847 0.65721251 0.59500631 0.36809004 0.61968437 0.61199435 0.27765056 0.53931552 0.64535428 0.37988885 0.61957399 0.48909727 0.50952316 0.56093025 0.48201354 0.52244110 0.58811544 0.55717227 0.55388322 0.62618071 0.76960554 0.52381393 0.66708021 0.70530897 0.51507679 0.61246087 0.68613240 0.55334655 0.54823888 0.76261229 0.37343188 0.65918195 0.78547509 0.34329808 0.52269371 0.42217931 0.22087155 0.59940972 0.43999927 0.17194203 0.55903152 0.23878979 0.37687989 0.50221121 0.32761768 0.35899955 0.64658601 0.32659340 0.41495815 0.64112453 0.24912418 0.28927297 0.69174845 0.40740901 0.29656479 0.68130553 0.36962386 0.19888556 0.49291949 0.26945506 0.18791867 0.53263046 0.21089925 0.19492090 position of ions in cartesian coordinates (Angst): 11.12138250 11.63612120 6.17402805 11.02122990 9.39264740 8.34905400 13.75550160 10.08603720 5.88965100 18.68898420 12.23556740 5.26912635 17.63612160 10.33673680 7.55884035 18.94654440 14.33706260 7.58866575 10.44931140 11.09782220 7.83056340 12.97404510 11.78093600 6.10913025 7.29369600 11.15426560 8.34212745 6.03313710 9.42516080 10.46666235 6.72213180 8.23699560 7.72771260 17.35858170 11.02364040 5.84054670 18.44566470 14.00491460 5.82407520 17.10935520 8.49689880 3.75318855 16.17170670 5.79297300 4.73626335 19.11737340 6.41158340 4.76224125 10.84871010 12.23226800 8.96987520 8.80219470 11.05753300 7.72427280 13.38214650 12.50489340 7.58393580 13.33798920 12.85292360 4.88013900 15.95800950 11.94126380 5.76619410 17.30722080 9.72715860 4.83244005 16.79982990 14.34947440 5.65192320 19.23636930 15.00282940 4.76793840 6.70432380 9.59062000 8.85417675 6.53898630 8.65592700 6.06924870 4.51959420 10.20472420 10.77170865 17.48095200 6.92523620 4.38767955 20.34822810 7.33536680 3.99366540 15.45853650 4.93020220 3.43021755 10.84821540 10.91556560 5.38529295 10.67303220 12.61087020 5.91270240 11.74500930 12.59720460 8.82059175 10.76340540 8.62029400 7.60845105 10.54893930 9.11693860 9.30408825 12.11052240 9.36785100 8.49994920 14.83777680 10.23102740 5.85861240 13.45236750 9.61259880 4.94634450 13.51830630 9.38492380 6.70086405 14.30592630 12.78808900 7.68627210 14.26439640 12.85349400 4.58587920 7.24392030 12.03781120 9.54513825 6.42812310 11.71510800 7.26765285 5.83231800 7.96440920 10.68120930 6.97926300 10.00886760 11.45677020 8.01898350 7.50507600 7.81553580 5.59347570 7.34623540 8.12689275 7.34964330 8.95455700 5.53222140 5.70096630 9.13042680 5.74028070 4.49646300 11.19796020 10.99253250 3.67969830 9.93037120 10.26582705 19.71637530 11.90012620 5.52135060 18.59053110 12.23988700 4.16475840 16.17946560 12.90708560 5.69833275 18.58721970 9.78194540 7.64284740 16.82790750 9.64027080 7.83661650 17.64346320 11.14344540 8.30824830 18.78542130 15.39211080 7.85720895 20.01240630 14.10617940 7.72615185 18.37382610 13.72264800 8.30019825 16.44716640 15.25224580 5.60147820 19.77545850 15.70950180 5.14947120 15.68081130 8.44358620 3.31307325 17.98229160 8.79998540 2.57913045 16.77094560 4.77579580 5.65319835 15.06633630 6.55235360 5.38499325 19.39758030 6.53186800 6.22437225 19.23373590 4.98248360 4.33909455 20.75245350 8.14818020 4.44847185 20.43916590 7.39247720 2.98328340 14.78758470 5.38910120 2.81878005 15.97891380 4.21798500 2.92381350 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657 maximum and minimum number of plane-waves per node : 163657 163657 maximum number of plane-waves: 163657 maximum index in each direction: IXMAX= 48 IYMAX= 32 IZMAX= 24 IXMIN= -48 IYMIN= -32 IZMIN= -24 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 196 to avoid them WARNING: aliasing errors must be expected set NGY to 140 to avoid them WARNING: aliasing errors must be expected set NGZ to 98 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 1508451. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7973. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2382 Maximum index for augmentation-charges 4250 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 306 total energy-change (2. order) : 0.1629820E+04 (-0.4226521E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16636.89920257 -Hartree energ DENC = -22153.54911668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.39469337 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01571008 eigenvalues EBANDS = -923.79022380 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1629.82021772 eV energy without entropy = 1629.80450764 energy(sigma->0) = 1629.81498103 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1324583E+04 (-0.1245876E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16636.89920257 -Hartree energ DENC = -22153.54911668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.39469337 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.01729832 eigenvalues EBANDS = -2248.34017607 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 305.23725705 eV energy without entropy = 305.25455537 energy(sigma->0) = 305.24302316 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.6591141E+03 (-0.6537323E+03) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16636.89920257 -Hartree energ DENC = -22153.54911668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.39469337 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02537693 eigenvalues EBANDS = -2907.49691463 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -353.87680625 eV energy without entropy = -353.90218318 energy(sigma->0) = -353.88526523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.7874868E+02 (-0.7844203E+02) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16636.89920257 -Hartree energ DENC = -22153.54911668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.39469337 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03437292 eigenvalues EBANDS = -2986.25458595 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.62548158 eV energy without entropy = -432.65985451 energy(sigma->0) = -432.63693922 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1800425E+01 (-0.1796971E+01) number of electron 183.9999986 magnetization augmentation part 8.2869945 magnetization Broyden mixing: rms(total) = 0.42492E+01 rms(broyden)= 0.42467E+01 rms(prec ) = 0.44085E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16636.89920257 -Hartree energ DENC = -22153.54911668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.39469337 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03475441 eigenvalues EBANDS = -2988.05539256 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.42590670 eV energy without entropy = -434.46066112 energy(sigma->0) = -434.43749151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4567140E+02 (-0.1473702E+02) number of electron 183.9999991 magnetization augmentation part 6.4125411 magnetization Broyden mixing: rms(total) = 0.20733E+01 rms(broyden)= 0.20725E+01 rms(prec ) = 0.21112E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1543 1.1543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16636.89920257 -Hartree energ DENC = -22577.24531569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.56083283 PAW double counting = 10106.32250235 -9960.82044848 entropy T*S EENTRO = 0.04292502 eigenvalues EBANDS = -2538.75591192 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.75450773 eV energy without entropy = -388.79743276 energy(sigma->0) = -388.76881608 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3480648E+01 (-0.1247226E+01) number of electron 183.9999993 magnetization augmentation part 6.1153045 magnetization Broyden mixing: rms(total) = 0.10342E+01 rms(broyden)= 0.10339E+01 rms(prec ) = 0.10595E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2895 1.2895 1.2895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16636.89920257 -Hartree energ DENC = -22718.57825523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.76584608 PAW double counting = 15010.79315440 -14866.04142980 entropy T*S EENTRO = 0.04917252 eigenvalues EBANDS = -2401.40325562 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.27385949 eV energy without entropy = -385.32303201 energy(sigma->0) = -385.29025033 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1414186E+01 (-0.2769998E+00) number of electron 183.9999993 magnetization augmentation part 6.2108809 magnetization Broyden mixing: rms(total) = 0.42624E+00 rms(broyden)= 0.42618E+00 rms(prec ) = 0.44510E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4764 2.2780 1.0756 1.0756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16636.89920257 -Hartree energ DENC = -22790.03030355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.68999293 PAW double counting = 17197.03970690 -17052.50706716 entropy T*S EENTRO = 0.01958064 eigenvalues EBANDS = -2332.21249169 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.85967378 eV energy without entropy = -383.87925442 energy(sigma->0) = -383.86620066 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5802040E+00 (-0.6558959E-01) number of electron 183.9999992 magnetization augmentation part 6.1810544 magnetization Broyden mixing: rms(total) = 0.95546E-01 rms(broyden)= 0.95462E-01 rms(prec ) = 0.11584E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3893 2.2838 1.0221 1.0221 1.2290 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16636.89920257 -Hartree energ DENC = -22873.04241996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.88012806 PAW double counting = 18873.71095699 -18729.49082853 entropy T*S EENTRO = 0.02888486 eigenvalues EBANDS = -2252.50709935 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27946977 eV energy without entropy = -383.30835463 energy(sigma->0) = -383.28909806 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.5120209E-01 (-0.1989596E-01) number of electron 183.9999992 magnetization augmentation part 6.1696786 magnetization Broyden mixing: rms(total) = 0.90225E-01 rms(broyden)= 0.90041E-01 rms(prec ) = 0.10605E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2174 2.2817 1.2801 0.9838 0.9838 0.5579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16636.89920257 -Hartree energ DENC = -22894.79192727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.43392895 PAW double counting = 18932.81327191 -18788.54522048 entropy T*S EENTRO = 0.02894894 eigenvalues EBANDS = -2231.30817790 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22826768 eV energy without entropy = -383.25721662 energy(sigma->0) = -383.23791732 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.1715203E-01 (-0.1274538E-01) number of electron 183.9999992 magnetization augmentation part 6.1681367 magnetization Broyden mixing: rms(total) = 0.61201E-01 rms(broyden)= 0.61016E-01 rms(prec ) = 0.77356E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2334 2.1667 1.7131 1.1162 1.1162 0.8640 0.4244 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16636.89920257 -Hartree energ DENC = -22901.39675105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.55054964 PAW double counting = 18935.67197053 -18791.37769189 entropy T*S EENTRO = 0.02849516 eigenvalues EBANDS = -2224.82859621 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21111564 eV energy without entropy = -383.23961081 energy(sigma->0) = -383.22061403 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.2694313E-01 (-0.1997044E-02) number of electron 183.9999992 magnetization augmentation part 6.1709878 magnetization Broyden mixing: rms(total) = 0.34329E-01 rms(broyden)= 0.34319E-01 rms(prec ) = 0.50000E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3546 2.5457 2.5457 1.0850 1.0850 0.9579 0.8010 0.4617 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16636.89920257 -Hartree energ DENC = -22919.24249578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.83347259 PAW double counting = 18918.29875974 -18773.93496302 entropy T*S EENTRO = 0.02718202 eigenvalues EBANDS = -2207.30703622 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.18417251 eV energy without entropy = -383.21135453 energy(sigma->0) = -383.19323319 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.1848390E-01 (-0.2507693E-02) number of electron 183.9999992 magnetization augmentation part 6.1674759 magnetization Broyden mixing: rms(total) = 0.21872E-01 rms(broyden)= 0.21819E-01 rms(prec ) = 0.32113E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3955 2.6976 2.6976 1.1970 1.1970 1.0496 1.0496 0.8056 0.4698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16636.89920257 -Hartree energ DENC = -22942.85062215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24249565 PAW double counting = 18907.17036046 -18762.75535686 entropy T*S EENTRO = 0.02598016 eigenvalues EBANDS = -2184.13945403 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.16568861 eV energy without entropy = -383.19166877 energy(sigma->0) = -383.17434867 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7464460E-02 (-0.2326675E-02) number of electron 183.9999992 magnetization augmentation part 6.1611006 magnetization Broyden mixing: rms(total) = 0.17847E-01 rms(broyden)= 0.17815E-01 rms(prec ) = 0.23885E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4051 3.3573 2.5093 1.2744 1.2744 1.0210 1.0210 0.9354 0.7785 0.4743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16636.89920257 -Hartree energ DENC = -22957.29485379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42239031 PAW double counting = 18885.20416180 -18740.78458848 entropy T*S EENTRO = 0.02711066 eigenvalues EBANDS = -2169.88828173 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.17315307 eV energy without entropy = -383.20026373 energy(sigma->0) = -383.18218996 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.6349936E-02 (-0.6607692E-03) number of electron 183.9999992 magnetization augmentation part 6.1626718 magnetization Broyden mixing: rms(total) = 0.12447E-01 rms(broyden)= 0.12436E-01 rms(prec ) = 0.16837E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4318 3.5458 2.4487 1.7125 1.0626 1.0626 1.1606 1.1606 0.9545 0.7353 0.4745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16636.89920257 -Hartree energ DENC = -22964.60715336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.47434305 PAW double counting = 18867.44681163 -18723.01052020 entropy T*S EENTRO = 0.02647672 eigenvalues EBANDS = -2162.65036900 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.17950301 eV energy without entropy = -383.20597973 energy(sigma->0) = -383.18832858 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1097001E-01 (-0.3008267E-03) number of electron 183.9999992 magnetization augmentation part 6.1621770 magnetization Broyden mixing: rms(total) = 0.72001E-02 rms(broyden)= 0.71867E-02 rms(prec ) = 0.10587E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5883 5.0952 2.4572 2.4572 1.0274 1.0274 1.0692 1.0692 1.0821 0.8562 0.8562 0.4737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16636.89920257 -Hartree energ DENC = -22970.87928514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.52361937 PAW double counting = 18866.10637674 -18721.67177550 entropy T*S EENTRO = 0.02616477 eigenvalues EBANDS = -2156.43648142 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.19047302 eV energy without entropy = -383.21663778 energy(sigma->0) = -383.19919461 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1027452E-01 (-0.1933246E-03) number of electron 183.9999992 magnetization augmentation part 6.1629572 magnetization Broyden mixing: rms(total) = 0.59515E-02 rms(broyden)= 0.59494E-02 rms(prec ) = 0.73772E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6353 5.5630 2.7370 2.4241 1.1039 1.1039 1.2197 1.2197 1.0200 1.0200 0.9714 0.7669 0.4739 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16636.89920257 -Hartree energ DENC = -22977.10737976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.54000882 PAW double counting = 18854.78640572 -18710.34455582 entropy T*S EENTRO = 0.02611237 eigenvalues EBANDS = -2150.24224703 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.20074754 eV energy without entropy = -383.22685991 energy(sigma->0) = -383.20945167 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.7914617E-02 (-0.1618910E-03) number of electron 183.9999992 magnetization augmentation part 6.1624680 magnetization Broyden mixing: rms(total) = 0.38416E-02 rms(broyden)= 0.38322E-02 rms(prec ) = 0.47754E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5910 5.8811 2.7830 2.3729 1.0772 1.0772 1.2639 1.1951 1.1951 0.9789 0.9789 0.4739 0.7327 0.6726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16636.89920257 -Hartree energ DENC = -22978.89901747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.53984536 PAW double counting = 18857.45302207 -18713.01199231 entropy T*S EENTRO = 0.02627144 eigenvalues EBANDS = -2148.45769941 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.20866216 eV energy without entropy = -383.23493360 energy(sigma->0) = -383.21741930 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.4448050E-02 (-0.3005618E-04) number of electron 183.9999992 magnetization augmentation part 6.1621261 magnetization Broyden mixing: rms(total) = 0.31516E-02 rms(broyden)= 0.31507E-02 rms(prec ) = 0.38504E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6844 6.5737 3.0885 2.3721 2.0000 1.0289 1.0289 1.2562 1.2562 1.0170 1.0170 0.4739 0.7876 0.8409 0.8409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16636.89920257 -Hartree energ DENC = -22979.42883912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.53250085 PAW double counting = 18860.02457551 -18715.58285027 entropy T*S EENTRO = 0.02621572 eigenvalues EBANDS = -2147.92562106 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21311021 eV energy without entropy = -383.23932593 energy(sigma->0) = -383.22184878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5205224E-02 (-0.3346268E-04) number of electron 183.9999992 magnetization augmentation part 6.1621902 magnetization Broyden mixing: rms(total) = 0.13125E-02 rms(broyden)= 0.13118E-02 rms(prec ) = 0.18488E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7678 7.4001 3.7300 2.4161 2.4161 1.0487 1.0487 1.1544 1.1544 1.0365 1.0365 1.1237 0.4739 0.8635 0.8635 0.7514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16636.89920257 -Hartree energ DENC = -22980.04914149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.52330801 PAW double counting = 18865.20410453 -18720.76168430 entropy T*S EENTRO = 0.02615795 eigenvalues EBANDS = -2147.30196829 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21831543 eV energy without entropy = -383.24447338 energy(sigma->0) = -383.22703475 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.2794581E-02 (-0.2059735E-04) number of electron 183.9999992 magnetization augmentation part 6.1622408 magnetization Broyden mixing: rms(total) = 0.12182E-02 rms(broyden)= 0.12175E-02 rms(prec ) = 0.14569E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7681 7.6523 4.0291 2.4564 2.4564 1.0293 1.0293 1.3413 1.2232 1.2232 1.0326 1.0326 0.4739 0.8191 0.8191 0.8361 0.8361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16636.89920257 -Hartree energ DENC = -22980.29139092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51772601 PAW double counting = 18866.90051981 -18722.45769949 entropy T*S EENTRO = 0.02610126 eigenvalues EBANDS = -2147.05727484 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22111001 eV energy without entropy = -383.24721127 energy(sigma->0) = -383.22981043 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.9630917E-03 (-0.4063091E-05) number of electron 183.9999992 magnetization augmentation part 6.1621328 magnetization Broyden mixing: rms(total) = 0.70656E-03 rms(broyden)= 0.70621E-03 rms(prec ) = 0.89943E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7919 7.9851 4.3232 2.5185 2.5185 1.6117 1.0365 1.0365 0.4739 1.2251 1.2251 1.0200 1.0200 1.0059 1.0059 0.7745 0.8411 0.8411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16636.89920257 -Hartree energ DENC = -22980.32714666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51697417 PAW double counting = 18866.19678823 -18721.75404996 entropy T*S EENTRO = 0.02607885 eigenvalues EBANDS = -2147.02162590 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22207311 eV energy without entropy = -383.24815195 energy(sigma->0) = -383.23076605 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 244 total energy-change (2. order) :-0.6436958E-03 (-0.2277389E-05) number of electron 183.9999992 magnetization augmentation part 6.1621375 magnetization Broyden mixing: rms(total) = 0.38386E-03 rms(broyden)= 0.38350E-03 rms(prec ) = 0.53641E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8444 8.1833 4.8874 2.6595 2.6595 2.0538 1.0346 1.0346 1.3243 1.3243 0.4739 1.0417 1.0417 1.0244 1.0244 0.9046 0.9046 0.7685 0.8551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16636.89920257 -Hartree energ DENC = -22980.31873433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51557593 PAW double counting = 18865.30149798 -18720.85864341 entropy T*S EENTRO = 0.02605937 eigenvalues EBANDS = -2147.02938050 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22271680 eV energy without entropy = -383.24877617 energy(sigma->0) = -383.23140326 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 260 total energy-change (2. order) :-0.4297051E-03 (-0.2161693E-05) number of electron 183.9999992 magnetization augmentation part 6.1620983 magnetization Broyden mixing: rms(total) = 0.36655E-03 rms(broyden)= 0.36640E-03 rms(prec ) = 0.43364E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8718 8.3788 5.2935 2.9683 2.6422 2.0171 1.8038 1.0383 1.0383 0.4739 1.0678 1.0678 1.1907 1.1907 1.0109 1.0109 0.8729 0.8729 0.7960 0.8295 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16636.89920257 -Hartree energ DENC = -22980.31441641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51559239 PAW double counting = 18864.62521341 -18720.18248606 entropy T*S EENTRO = 0.02603957 eigenvalues EBANDS = -2147.03399757 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22314651 eV energy without entropy = -383.24918607 energy(sigma->0) = -383.23182636 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.1627312E-03 (-0.5277267E-06) number of electron 183.9999992 magnetization augmentation part 6.1621023 magnetization Broyden mixing: rms(total) = 0.22540E-03 rms(broyden)= 0.22535E-03 rms(prec ) = 0.26772E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8874 8.5537 5.5971 3.2393 2.5631 2.0222 2.0222 1.0365 1.0365 1.3389 1.3389 1.0483 1.0483 0.4739 1.0123 1.0123 0.9640 0.9640 0.7736 0.8515 0.8515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16636.89920257 -Hartree energ DENC = -22980.31352119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51552798 PAW double counting = 18864.44021844 -18719.99745226 entropy T*S EENTRO = 0.02602603 eigenvalues EBANDS = -2147.03501639 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22330924 eV energy without entropy = -383.24933527 energy(sigma->0) = -383.23198458 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.7460257E-04 (-0.4624484E-06) number of electron 183.9999992 magnetization augmentation part 6.1621306 magnetization Broyden mixing: rms(total) = 0.17247E-03 rms(broyden)= 0.17219E-03 rms(prec ) = 0.19628E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8833 8.5532 5.9368 3.3704 2.4138 2.4138 1.0406 1.0406 1.4860 1.4860 1.2434 1.2434 0.4739 1.1045 1.1045 1.1841 1.0053 1.0053 0.7742 0.8992 0.8992 0.8705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16636.89920257 -Hartree energ DENC = -22980.31080688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51545916 PAW double counting = 18864.54397232 -18720.10120158 entropy T*S EENTRO = 0.02602156 eigenvalues EBANDS = -2147.03773658 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22338384 eV energy without entropy = -383.24940540 energy(sigma->0) = -383.23205769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3002249E-04 (-0.1229456E-06) number of electron 183.9999992 magnetization augmentation part 6.1621293 magnetization Broyden mixing: rms(total) = 0.11637E-03 rms(broyden)= 0.11626E-03 rms(prec ) = 0.13515E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9068 8.6301 6.3075 3.6505 2.3817 2.3817 1.8943 1.8943 1.0396 1.0396 1.3657 1.3657 0.4739 1.0504 1.0504 0.9849 0.9849 1.0579 1.0579 0.8796 0.8796 0.7899 0.7899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16636.89920257 -Hartree energ DENC = -22980.31379355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51569746 PAW double counting = 18864.68916303 -18720.24644269 entropy T*S EENTRO = 0.02602161 eigenvalues EBANDS = -2147.03496788 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22341386 eV energy without entropy = -383.24943547 energy(sigma->0) = -383.23208773 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.2410608E-04 (-0.1264024E-06) number of electron 183.9999992 magnetization augmentation part 6.1621172 magnetization Broyden mixing: rms(total) = 0.94367E-04 rms(broyden)= 0.94305E-04 rms(prec ) = 0.10498E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9041 8.7210 6.4829 3.9288 2.4506 2.4506 2.1228 1.6494 1.3203 1.3203 1.0382 1.0382 0.4739 1.0611 1.0611 1.1972 0.9864 0.9864 1.0705 1.0705 0.7759 0.8421 0.8728 0.8728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16636.89920257 -Hartree energ DENC = -22980.31243994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51574319 PAW double counting = 18864.72854523 -18720.28583921 entropy T*S EENTRO = 0.02601916 eigenvalues EBANDS = -2147.03637455 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22343797 eV energy without entropy = -383.24945713 energy(sigma->0) = -383.23211102 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.7687006E-05 (-0.4016379E-07) number of electron 183.9999992 magnetization augmentation part 6.1621172 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16636.89920257 -Hartree energ DENC = -22980.31132585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51568620 PAW double counting = 18864.68405127 -18720.24131975 entropy T*S EENTRO = 0.02601611 eigenvalues EBANDS = -2147.03746180 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22344566 eV energy without entropy = -383.24946177 energy(sigma->0) = -383.23211769 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.9892 0.7215 0.7089 0.5201 (the norm of the test charge is 1.0000) 1 -57.0466 2 -57.1723 3 -57.1992 4 -58.1486 5 -57.9643 6 -58.4540 7 -92.7634 8 -92.8922 9 -92.9603 10 -92.7547 11 -92.7221 12 -93.7140 13 -94.0973 14 -93.5529 15 -93.1962 16 -93.2759 17 -79.1139 18 -79.5552 19 -79.8088 20 -79.4858 21 -79.9663 22 -80.2662 23 -81.1744 24 -80.7112 25 -71.8668 26 -72.0857 27 -72.2428 28 -72.3395 29 -72.7809 30 -72.6120 31 -41.2083 32 -41.0889 33 -43.2099 34 -40.9883 35 -40.9533 36 -41.0244 37 -41.0748 38 -41.0967 39 -41.0965 40 -44.1490 41 -43.8153 42 -39.7606 43 -39.6687 44 -39.7982 45 -39.7876 46 -39.7042 47 -39.7424 48 -42.8080 49 -42.8277 50 -42.9446 51 -42.9586 52 -42.1560 53 -42.1271 54 -43.8226 55 -41.7235 56 -41.6669 57 -41.7678 58 -42.2746 59 -42.2521 60 -42.2324 61 -45.4497 62 -45.1483 63 -40.2483 64 -40.2067 65 -40.2394 66 -40.2051 67 -40.2079 68 -40.2124 69 -43.5141 70 -43.4761 71 -43.2977 72 -43.3201 E-fermi : -5.0949 XC(G=0): -1.0254 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.7117 2.00000 2 -25.0569 2.00000 3 -24.5624 2.00000 4 -24.2988 2.00000 5 -24.0836 2.00000 6 -23.8608 2.00000 7 -23.7105 2.00000 8 -23.3327 2.00000 9 -20.9509 2.00000 10 -20.7309 2.00000 11 -20.4202 2.00000 12 -20.2428 2.00000 13 -19.9552 2.00000 14 -19.4392 2.00000 15 -17.7338 2.00000 16 -17.2001 2.00000 17 -16.8070 2.00000 18 -16.7235 2.00000 19 -16.2076 2.00000 20 -15.8809 2.00000 21 -14.4372 2.00000 22 -13.9629 2.00000 23 -13.3706 2.00000 24 -13.2891 2.00000 25 -13.1406 2.00000 26 -12.7327 2.00000 27 -12.6840 2.00000 28 -12.6573 2.00000 29 -12.2060 2.00000 30 -12.0582 2.00000 31 -11.9183 2.00000 32 -11.7294 2.00000 33 -11.7161 2.00000 34 -11.4078 2.00000 35 -11.3176 2.00000 36 -11.2173 2.00000 37 -11.0961 2.00000 38 -10.6915 2.00000 39 -10.5455 2.00000 40 -10.3413 2.00000 41 -10.2969 2.00000 42 -10.2359 2.00000 43 -9.9913 2.00000 44 -9.9019 2.00000 45 -9.8009 2.00000 46 -9.6894 2.00000 47 -9.6619 2.00000 48 -9.5644 2.00000 49 -9.5282 2.00000 50 -9.4837 2.00000 51 -9.3212 2.00000 52 -9.2458 2.00000 53 -9.0962 2.00000 54 -9.0433 2.00000 55 -8.9180 2.00000 56 -8.9085 2.00000 57 -8.8641 2.00000 58 -8.7931 2.00000 59 -8.6443 2.00000 60 -8.5787 2.00000 61 -8.5259 2.00000 62 -8.4367 2.00000 63 -8.4056 2.00000 64 -8.3676 2.00000 65 -8.3453 2.00000 66 -8.1205 2.00000 67 -7.9308 2.00000 68 -7.9002 2.00000 69 -7.7417 2.00000 70 -7.6924 2.00000 71 -7.6231 2.00000 72 -7.5878 2.00000 73 -7.3608 2.00000 74 -7.3357 2.00000 75 -7.2932 2.00000 76 -7.2632 2.00000 77 -7.2026 2.00000 78 -7.0856 2.00000 79 -7.0692 2.00000 80 -6.8506 2.00000 81 -6.6383 2.00000 82 -6.5002 2.00000 83 -6.4690 2.00000 84 -6.3985 2.00000 85 -6.3853 2.00000 86 -6.2025 2.00000 87 -5.9911 2.00000 88 -5.9086 2.00000 89 -5.7230 2.00008 90 -5.6110 2.00160 91 -5.3145 2.06506 92 -5.2389 1.93326 93 -1.1725 -0.00000 94 -0.7036 -0.00000 95 -0.4752 -0.00000 96 -0.4311 -0.00000 97 -0.2928 -0.00000 98 -0.2349 -0.00000 99 -0.0773 -0.00000 100 0.0214 -0.00000 101 0.0506 -0.00000 102 0.0733 -0.00000 103 0.1334 -0.00000 104 0.2519 0.00000 105 0.3004 0.00000 106 0.3364 0.00000 107 0.3904 0.00000 108 0.4603 0.00000 109 0.4995 0.00000 110 0.5332 0.00000 111 0.5609 0.00000 112 0.6179 0.00000 113 0.6331 0.00000 114 0.6996 0.00000 115 0.7069 0.00000 116 0.7304 0.00000 117 0.7588 0.00000 118 0.8140 0.00000 119 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-0.026 -0.013 -3.111 1.348 -0.030 0.136 0.066 -0.003 0.015 0.007 0.041 -0.030 1.596 -0.004 -0.001 0.140 0.004 -0.003 -0.168 0.136 -0.004 1.600 -0.014 0.004 0.130 0.003 -0.085 0.066 -0.001 -0.014 1.607 -0.003 0.003 0.125 0.005 -0.003 0.140 0.004 -0.003 0.012 0.001 -0.001 -0.026 0.015 0.004 0.130 0.003 0.001 0.011 0.000 -0.013 0.007 -0.003 0.003 0.125 -0.001 0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4422.35020 6087.84240 6126.69423 1470.48015 988.73522 -2214.05958 Hartree 6178.34853 8132.30413 8669.64872 1210.20918 818.76683 -2027.83600 E(xc) -723.12358 -723.82671 -725.23710 0.78975 0.40591 -0.23020 Local -12535.60537-16196.60705-16831.95250 -2652.70820 -1779.85375 4245.29133 n-local -67.18607 -62.05164 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8.62029 7.60845 -0.018136 0.010156 0.000380 10.54894 9.11694 9.30409 -0.016848 -0.007083 0.004064 12.11052 9.36785 8.49995 -0.001378 0.010761 0.020698 14.83778 10.23103 5.85861 -0.169427 -0.288824 -0.015753 13.45237 9.61260 4.94634 -0.090241 0.031398 -0.091205 13.51831 9.38492 6.70086 -0.101521 0.055672 0.059667 14.30593 12.78809 7.68627 -0.019620 -0.110592 -0.065630 14.26440 12.85349 4.58588 -0.027682 -0.154817 0.034635 7.24392 12.03781 9.54514 -0.001783 0.028170 0.015261 6.42812 11.71511 7.26765 -0.017239 0.026057 -0.021159 5.83232 7.96441 10.68121 0.007735 -0.019223 0.006442 6.97926 10.00887 11.45677 0.013618 0.006630 0.013090 8.01898 7.50508 7.81554 0.017692 -0.014338 -0.003169 5.59348 7.34624 8.12689 -0.005692 -0.008696 0.006525 7.34964 8.95456 5.53222 -0.006604 0.004162 0.013703 5.70097 9.13043 5.74028 0.016176 -0.005301 0.011490 4.49646 11.19796 10.99253 0.009889 -0.009655 -0.004945 3.67970 9.93037 10.26583 0.023244 0.002071 0.008272 19.71638 11.90013 5.52135 -0.246203 0.111042 -0.084653 18.59053 12.23989 4.16476 0.171555 0.037862 0.085523 16.17947 12.90709 5.69833 -0.241288 0.129358 -0.026380 18.58722 9.78195 7.64285 -0.087826 0.091819 -0.078022 16.82791 9.64027 7.83662 0.012872 0.048739 -0.047411 17.64346 11.14345 8.30825 0.028870 -0.014701 0.025515 18.78542 15.39211 7.85721 0.012619 0.016855 0.025014 20.01241 14.10618 7.72615 0.058878 0.009870 0.087322 18.37383 13.72265 8.30020 0.008150 0.003903 -0.039873 16.44717 15.25225 5.60148 0.132093 -0.056107 -0.013125 19.77546 15.70950 5.14947 0.093197 0.129880 -0.026140 15.68081 8.44359 3.31307 0.034056 0.045532 0.059272 17.98229 8.79999 2.57913 -0.014015 0.021181 0.065938 16.77095 4.77580 5.65320 -0.009076 0.024090 -0.020953 15.06634 6.55235 5.38499 0.005627 -0.006403 -0.013033 19.39758 6.53187 6.22437 0.001711 0.003670 0.004647 19.23374 4.98248 4.33909 -0.017868 0.027813 -0.002008 20.75245 8.14818 4.44847 0.011343 0.004833 0.004374 20.43917 7.39248 2.98328 -0.000580 0.003908 -0.008131 14.78758 5.38910 2.81878 -0.015319 0.002839 -0.002815 15.97891 4.21798 2.92381 0.006411 -0.008138 0.001325 ----------------------------------------------------------------------------------- total drift: 0.014432 -0.057580 -0.009566 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.2234456555 eV energy without entropy= -383.2494617658 energy(sigma->0) = -383.23211769 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.499 0.013 2.184 2 0.672 1.504 0.017 2.194 3 0.674 1.509 0.017 2.200 4 0.669 1.485 0.013 2.167 5 0.671 1.501 0.017 2.189 6 0.672 1.508 0.017 2.197 7 0.667 0.962 0.335 1.963 8 0.672 0.949 0.307 1.929 9 0.674 0.967 0.277 1.917 10 0.679 0.981 0.236 1.896 11 0.679 0.980 0.237 1.896 12 0.663 0.950 0.329 1.942 13 0.674 0.959 0.316 1.948 14 0.670 0.958 0.273 1.901 15 0.678 0.980 0.235 1.894 16 0.679 0.979 0.238 1.896 17 1.245 2.946 0.011 4.202 18 1.233 2.982 0.004 4.219 19 1.243 2.943 0.010 4.196 20 1.246 2.940 0.011 4.197 21 1.247 2.951 0.010 4.208 22 1.230 2.983 0.004 4.217 23 1.235 2.971 0.009 4.215 24 1.246 2.948 0.011 4.205 25 0.975 2.189 0.006 3.170 26 0.962 2.240 0.014 3.215 27 0.964 2.232 0.014 3.209 28 0.974 2.193 0.006 3.173 29 0.959 2.243 0.014 3.216 30 0.963 2.237 0.014 3.214 31 0.160 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.149 0.006 0.000 0.156 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.164 36 0.162 0.002 0.000 0.164 37 0.164 0.002 0.000 0.166 38 0.162 0.002 0.000 0.164 39 0.162 0.002 0.000 0.164 40 0.154 0.006 0.000 0.161 41 0.154 0.006 0.000 0.160 42 0.152 0.001 0.000 0.152 43 0.153 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.152 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 47 0.152 0.001 0.000 0.153 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.158 0.002 0.000 0.160 53 0.157 0.002 0.000 0.160 54 0.144 0.006 0.000 0.151 55 0.161 0.002 0.000 0.163 56 0.160 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.163 59 0.162 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.152 0.006 0.000 0.158 62 0.155 0.006 0.000 0.162 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.151 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.152 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.08 55.78 3.02 91.87 total amount of memory used by VASP MPI-rank0 1508451. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7973. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 302.690 User time (sec): 298.024 System time (sec): 4.667 Elapsed time (sec): 302.783 Maximum memory used (kb): 2825128. Average memory used (kb): N/A Minor page faults: 235587 Major page faults: 0 Voluntary context switches: 3847