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 10:23:22 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 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 NPAR = 3 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 0.226 0.525 0.345- 31 1.10 32 1.11 8 1.83 7 1.86 2 0.280 0.394 0.298- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.149 0.454 0.247- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.657 0.644 0.468- 52 1.10 53 1.16 12 1.91 13 1.93 5 0.570 0.578 0.533- 56 1.10 57 1.12 55 1.18 12 1.91 6 0.585 0.775 0.465- 59 1.11 60 1.11 58 1.12 13 1.96 7 0.279 0.487 0.304- 18 1.65 17 1.66 1 1.86 2 1.87 8 0.180 0.534 0.265- 20 1.67 19 1.68 1 1.83 3 1.87 9 0.364 0.532 0.377- 42 1.50 43 1.54 18 1.61 25 1.74 10 0.442 0.465 0.335- 44 1.54 45 1.63 25 1.74 27 1.84 11 0.384 0.416 0.501- 46 1.49 47 1.49 25 1.73 26 1.74 12 0.612 0.579 0.438- 22 1.63 21 1.65 5 1.91 4 1.91 13 0.639 0.730 0.421- 23 1.68 24 1.72 4 1.93 6 1.96 14 0.628 0.424 0.415- 63 1.49 64 1.49 22 1.65 28 1.76 15 0.558 0.324 0.345- 66 1.47 65 1.50 30 1.73 28 1.80 16 0.555 0.367 0.542- 68 1.49 67 1.52 29 1.71 28 1.77 17 0.293 0.517 0.204- 33 0.98 7 1.66 18 0.312 0.515 0.383- 9 1.61 7 1.65 19 0.205 0.561 0.172- 40 0.97 8 1.68 20 0.145 0.594 0.295- 41 0.96 8 1.67 21 0.583 0.594 0.347- 54 0.96 12 1.65 22 0.631 0.503 0.445- 12 1.63 14 1.65 23 0.630 0.720 0.311- 61 0.98 13 1.68 24 0.681 0.788 0.428- 62 0.99 13 1.72 25 0.395 0.461 0.405- 11 1.73 9 1.74 10 1.74 26 0.358 0.456 0.589- 49 1.02 48 1.02 11 1.74 27 0.437 0.551 0.293- 50 1.00 10 1.84 28 0.579 0.376 0.434- 14 1.76 16 1.77 15 1.80 29 0.591 0.386 0.627- 70 1.02 69 1.02 16 1.71 30 0.593 0.261 0.306- 71 1.02 72 1.02 15 1.73 31 0.216 0.496 0.405- 1 1.10 32 0.236 0.575 0.369- 1 1.11 33 0.269 0.541 0.174- 17 0.98 34 0.274 0.371 0.364- 2 1.10 35 0.311 0.375 0.272- 2 1.10 36 0.253 0.377 0.253- 2 1.10 37 0.123 0.460 0.197- 3 1.10 38 0.134 0.437 0.310- 3 1.10 39 0.171 0.413 0.224- 3 1.10 40 0.186 0.583 0.128- 19 0.97 41 0.117 0.579 0.320- 20 0.96 42 0.375 0.554 0.284- 9 1.50 43 0.374 0.591 0.440- 9 1.54 44 0.483 0.458 0.394- 10 1.54 45 0.447 0.407 0.259- 10 1.63 46 0.353 0.362 0.477- 11 1.49 47 0.425 0.387 0.542- 11 1.49 48 0.326 0.474 0.582- 26 1.02 49 0.373 0.487 0.634- 26 1.02 50 0.464 0.576 0.314- 27 1.00 51 0.405 0.597 0.316- 52 0.650 0.651 0.539- 4 1.10 53 0.695 0.649 0.471- 4 1.16 54 0.594 0.622 0.301- 21 0.96 55 0.582 0.609 0.595- 5 1.18 56 0.562 0.527 0.554- 5 1.10 57 0.538 0.597 0.503- 5 1.12 58 0.583 0.826 0.435- 6 1.12 59 0.586 0.783 0.538- 6 1.11 60 0.553 0.752 0.449- 6 1.11 61 0.633 0.755 0.267- 23 0.98 62 0.680 0.814 0.485- 24 0.99 63 0.635 0.416 0.318- 14 1.49 64 0.665 0.396 0.469- 14 1.49 65 0.517 0.291 0.378- 15 1.50 66 0.550 0.366 0.266- 15 1.47 67 0.519 0.418 0.558- 16 1.52 68 0.537 0.299 0.551- 16 1.49 69 0.595 0.435 0.644- 29 1.02 70 0.619 0.359 0.643- 29 1.02 71 0.617 0.272 0.261- 30 1.02 72 0.602 0.221 0.345- 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) 0.225880260 0.524703710 0.345035060 0.279517690 0.393704540 0.298411330 0.149496260 0.453537150 0.247010940 0.656581900 0.643928540 0.467709940 0.569871800 0.577977210 0.532914630 0.585294860 0.775253300 0.464764510 0.278804060 0.487194180 0.303574150 0.180221930 0.533584370 0.265105700 0.364430090 0.532038590 0.377034280 0.441515300 0.464762540 0.335195150 0.384235680 0.416188500 0.500697640 0.612253480 0.579330870 0.438346900 0.638739760 0.729834510 0.420794810 0.627555630 0.423887980 0.415294570 0.558386080 0.324318280 0.345012150 0.555310550 0.367417160 0.541595500 0.293084530 0.516967960 0.204345540 0.312203350 0.514501350 0.383004230 0.205225640 0.561376230 0.172159870 0.144816030 0.593944130 0.294730540 0.582808800 0.593527940 0.347465110 0.631476380 0.503424390 0.444521590 0.629657400 0.719528960 0.311028940 0.680816350 0.787831840 0.428286280 0.395253140 0.461478850 0.404834240 0.358018280 0.456080380 0.589067830 0.436857120 0.550750420 0.292854880 0.579242370 0.375725780 0.434388070 0.591254930 0.385673700 0.626805630 0.592667700 0.260852580 0.306316330 0.215923120 0.496195110 0.404622250 0.236205130 0.574598070 0.369022920 0.268734580 0.540763870 0.174390130 0.274151160 0.370565730 0.364113850 0.311313930 0.374792990 0.271657800 0.252861040 0.376767760 0.253098570 0.122985060 0.460013310 0.197275100 0.133987680 0.436854290 0.309660630 0.171473810 0.413018070 0.224109120 0.186426100 0.582640810 0.128319180 0.116906890 0.579379530 0.320139550 0.375388170 0.554008720 0.283691740 0.373597670 0.591465820 0.439734600 0.483310420 0.458472110 0.394201850 0.447153770 0.407222970 0.259282720 0.352534980 0.361801800 0.477393460 0.424718740 0.386624930 0.542462300 0.326407920 0.474454390 0.582385900 0.373040470 0.487007490 0.633843460 0.463803320 0.575757700 0.314488460 0.405081020 0.596780140 0.316176810 0.649580470 0.650742460 0.538998400 0.695197590 0.648795770 0.471000730 0.593680610 0.622347790 0.301140140 0.582336780 0.609435090 0.595027000 0.561718040 0.527062130 0.554356430 0.538176210 0.596861370 0.502889490 0.582892280 0.826416110 0.435427350 0.585518340 0.783295870 0.537809390 0.552501640 0.752295710 0.449159680 0.633104130 0.755464540 0.267168590 0.680280010 0.813735430 0.484895390 0.634977520 0.415742050 0.317807910 0.665129440 0.396369200 0.469334930 0.516773650 0.290719690 0.377974090 0.549975620 0.366213200 0.266413400 0.518557210 0.418129050 0.557509110 0.536658490 0.298555810 0.551386840 0.595336220 0.434788870 0.643949280 0.619049470 0.359054990 0.642814970 0.617027390 0.271672570 0.261083900 0.601724460 0.221093710 0.345284250 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) 0.22588026 0.52470371 0.34503506 0.27951769 0.39370454 0.29841133 0.14949626 0.45353715 0.24701094 0.65658190 0.64392854 0.46770994 0.56987180 0.57797721 0.53291463 0.58529486 0.77525330 0.46476451 0.27880406 0.48719418 0.30357415 0.18022193 0.53358437 0.26510570 0.36443009 0.53203859 0.37703428 0.44151530 0.46476254 0.33519515 0.38423568 0.41618850 0.50069764 0.61225348 0.57933087 0.43834690 0.63873976 0.72983451 0.42079481 0.62755563 0.42388798 0.41529457 0.55838608 0.32431828 0.34501215 0.55531055 0.36741716 0.54159550 0.29308453 0.51696796 0.20434554 0.31220335 0.51450135 0.38300423 0.20522564 0.56137623 0.17215987 0.14481603 0.59394413 0.29473054 0.58280880 0.59352794 0.34746511 0.63147638 0.50342439 0.44452159 0.62965740 0.71952896 0.31102894 0.68081635 0.78783184 0.42828628 0.39525314 0.46147885 0.40483424 0.35801828 0.45608038 0.58906783 0.43685712 0.55075042 0.29285488 0.57924237 0.37572578 0.43438807 0.59125493 0.38567370 0.62680563 0.59266770 0.26085258 0.30631633 0.21592312 0.49619511 0.40462225 0.23620513 0.57459807 0.36902292 0.26873458 0.54076387 0.17439013 0.27415116 0.37056573 0.36411385 0.31131393 0.37479299 0.27165780 0.25286104 0.37676776 0.25309857 0.12298506 0.46001331 0.19727510 0.13398768 0.43685429 0.30966063 0.17147381 0.41301807 0.22410912 0.18642610 0.58264081 0.12831918 0.11690689 0.57937953 0.32013955 0.37538817 0.55400872 0.28369174 0.37359767 0.59146582 0.43973460 0.48331042 0.45847211 0.39420185 0.44715377 0.40722297 0.25928272 0.35253498 0.36180180 0.47739346 0.42471874 0.38662493 0.54246230 0.32640792 0.47445439 0.58238590 0.37304047 0.48700749 0.63384346 0.46380332 0.57575770 0.31448846 0.40508102 0.59678014 0.31617681 0.64958047 0.65074246 0.53899840 0.69519759 0.64879577 0.47100073 0.59368061 0.62234779 0.30114014 0.58233678 0.60943509 0.59502700 0.56171804 0.52706213 0.55435643 0.53817621 0.59686137 0.50288949 0.58289228 0.82641611 0.43542735 0.58551834 0.78329587 0.53780939 0.55250164 0.75229571 0.44915968 0.63310413 0.75546454 0.26716859 0.68028001 0.81373543 0.48489539 0.63497752 0.41574205 0.31780791 0.66512944 0.39636920 0.46933493 0.51677365 0.29071969 0.37797409 0.54997562 0.36621320 0.26641340 0.51855721 0.41812905 0.55750911 0.53665849 0.29855581 0.55138684 0.59533622 0.43478887 0.64394928 0.61904947 0.35905499 0.64281497 0.61702739 0.27167257 0.26108390 0.60172446 0.22109371 0.34528425 position of ions in cartesian coordinates (Angst): 6.77640780 10.49407420 5.17552590 8.38553070 7.87409080 4.47616995 4.48488780 9.07074300 3.70516410 19.69745700 12.87857080 7.01564910 17.09615400 11.55954420 7.99371945 17.55884580 15.50506600 6.97146765 8.36412180 9.74388360 4.55361225 5.40665790 10.67168740 3.97658550 10.93290270 10.64077180 5.65551420 13.24545900 9.29525080 5.02792725 11.52707040 8.32377000 7.51046460 18.36760440 11.58661740 6.57520350 19.16219280 14.59669020 6.31192215 18.82666890 8.47775960 6.22941855 16.75158240 6.48636560 5.17518225 16.65931650 7.34834320 8.12393250 8.79253590 10.33935920 3.06518310 9.36610050 10.29002700 5.74506345 6.15676920 11.22752460 2.58239805 4.34448090 11.87888260 4.42095810 17.48426400 11.87055880 5.21197665 18.94429140 10.06848780 6.66782385 18.88972200 14.39057920 4.66543410 20.42449050 15.75663680 6.42429420 11.85759420 9.22957700 6.07251360 10.74054840 9.12160760 8.83601745 13.10571360 11.01500840 4.39282320 17.37727110 7.51451560 6.51582105 17.73764790 7.71347400 9.40208445 17.78003100 5.21705160 4.59474495 6.47769360 9.92390220 6.06933375 7.08615390 11.49196140 5.53534380 8.06203740 10.81527740 2.61585195 8.22453480 7.41131460 5.46170775 9.33941790 7.49585980 4.07486700 7.58583120 7.53535520 3.79647855 3.68955180 9.20026620 2.95912650 4.01963040 8.73708580 4.64490945 5.14421430 8.26036140 3.36163680 5.59278300 11.65281620 1.92478770 3.50720670 11.58759060 4.80209325 11.26164510 11.08017440 4.25537610 11.20793010 11.82931640 6.59601900 14.49931260 9.16944220 5.91302775 13.41461310 8.14445940 3.88924080 10.57604940 7.23603600 7.16090190 12.74156220 7.73249860 8.13693450 9.79223760 9.48908780 8.73578850 11.19121410 9.74014980 9.50765190 13.91409960 11.51515400 4.71732690 12.15243060 11.93560280 4.74265215 19.48741410 13.01484920 8.08497600 20.85592770 12.97591540 7.06501095 17.81041830 12.44695580 4.51710210 17.47010340 12.18870180 8.92540500 16.85154120 10.54124260 8.31534645 16.14528630 11.93722740 7.54334235 17.48676840 16.52832220 6.53141025 17.56555020 15.66591740 8.06714085 16.57504920 15.04591420 6.73739520 18.99312390 15.10929080 4.00752885 20.40840030 16.27470860 7.27343085 19.04932560 8.31484100 4.76711865 19.95388320 7.92738400 7.04002395 15.50320950 5.81439380 5.66961135 16.49926860 7.32426400 3.99620100 15.55671630 8.36258100 8.36263665 16.09975470 5.97111620 8.27080260 17.86008660 8.69577740 9.65923920 18.57148410 7.18109980 9.64222455 18.51082170 5.43345140 3.91625850 18.05173380 4.42187420 5.17926375 -------------------------------------------------------------------------------------------------------- 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 563005. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7973. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. 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 2385 Maximum index for augmentation-charges 1426 (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 : 330 total energy-change (2. order) : 0.1437848E+04 (-0.4413062E+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 = 15121.24934426 -Hartree energ DENC = -20657.36008416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.28258824 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.04275938 eigenvalues EBANDS = -1095.13133765 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1437.84770349 eV energy without entropy = 1437.89046287 energy(sigma->0) = 1437.86195661 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1207928E+04 (-0.1132870E+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 = 15121.24934426 -Hartree energ DENC = -20657.36008416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.28258824 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01960491 eigenvalues EBANDS = -2303.12208545 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 229.91931998 eV energy without entropy = 229.89971507 energy(sigma->0) = 229.91278501 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5857581E+03 (-0.5818680E+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 = 15121.24934426 -Hartree energ DENC = -20657.36008416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.28258824 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01334566 eigenvalues EBANDS = -2888.87393253 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.83878635 eV energy without entropy = -355.85213201 energy(sigma->0) = -355.84323490 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7086280E+02 (-0.7054029E+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 = 15121.24934426 -Hartree energ DENC = -20657.36008416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.28258824 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01294960 eigenvalues EBANDS = -2959.73633310 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.70158297 eV energy without entropy = -426.71453258 energy(sigma->0) = -426.70589951 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.1684605E+01 (-0.1681406E+01) number of electron 183.9999993 magnetization augmentation part 8.2192240 magnetization Broyden mixing: rms(total) = 0.42043E+01 rms(broyden)= 0.42018E+01 rms(prec ) = 0.43640E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15121.24934426 -Hartree energ DENC = -20657.36008416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.28258824 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01285931 eigenvalues EBANDS = -2961.42084793 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.38618810 eV energy without entropy = -428.39904741 energy(sigma->0) = -428.39047453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4478737E+02 (-0.1482200E+02) number of electron 183.9999998 magnetization augmentation part 6.2893636 magnetization Broyden mixing: rms(total) = 0.20576E+01 rms(broyden)= 0.20568E+01 rms(prec ) = 0.20943E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1289 1.1289 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15121.24934426 -Hartree energ DENC = -21080.40553279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.18913110 PAW double counting = 9989.67311867 -9844.01880519 entropy T*S EENTRO = 0.01776519 eigenvalues EBANDS = -2513.54554489 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.59881806 eV energy without entropy = -383.61658325 energy(sigma->0) = -383.60473979 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3219735E+01 (-0.1183187E+01) number of electron 183.9999999 magnetization augmentation part 6.0267770 magnetization Broyden mixing: rms(total) = 0.10330E+01 rms(broyden)= 0.10328E+01 rms(prec ) = 0.10590E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2753 1.2753 1.2753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15121.24934426 -Hartree energ DENC = -21211.85339211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 455.69958866 PAW double counting = 14629.31241003 -14484.23446621 entropy T*S EENTRO = 0.05041992 eigenvalues EBANDS = -2385.84469331 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.37908317 eV energy without entropy = -380.42950308 energy(sigma->0) = -380.39588981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1391620E+01 (-0.3311254E+00) number of electron 184.0000000 magnetization augmentation part 6.1075041 magnetization Broyden mixing: rms(total) = 0.43200E+00 rms(broyden)= 0.43189E+00 rms(prec ) = 0.45070E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4358 2.1886 1.0594 1.0594 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15121.24934426 -Hartree energ DENC = -21287.17408230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 459.65862655 PAW double counting = 16796.02208928 -16651.14091933 entropy T*S EENTRO = 0.02958661 eigenvalues EBANDS = -2312.87381432 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.98746365 eV energy without entropy = -379.01705027 energy(sigma->0) = -378.99732586 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5436332E+00 (-0.7890435E-01) number of electron 183.9999999 magnetization augmentation part 6.0893751 magnetization Broyden mixing: rms(total) = 0.11504E+00 rms(broyden)= 0.11487E+00 rms(prec ) = 0.13412E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3416 2.2875 1.0199 1.0199 1.0392 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15121.24934426 -Hartree energ DENC = -21364.46648463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.46756206 PAW double counting = 18299.19941318 -18154.57319248 entropy T*S EENTRO = 0.03896837 eigenvalues EBANDS = -2238.60114686 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.44383050 eV energy without entropy = -378.48279886 energy(sigma->0) = -378.45681995 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.7244277E-01 (-0.2173234E-01) number of electron 184.0000000 magnetization augmentation part 6.0680480 magnetization Broyden mixing: rms(total) = 0.86549E-01 rms(broyden)= 0.86254E-01 rms(prec ) = 0.10209E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2458 2.2628 1.3464 1.0018 1.0018 0.6159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15121.24934426 -Hartree energ DENC = -21388.84780080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.24218266 PAW double counting = 18455.07220313 -18310.43311781 entropy T*S EENTRO = 0.03905932 eigenvalues EBANDS = -2214.93496408 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.37138772 eV energy without entropy = -378.41044705 energy(sigma->0) = -378.38440750 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2902254E-01 (-0.7088451E-02) number of electron 183.9999999 magnetization augmentation part 6.0709233 magnetization Broyden mixing: rms(total) = 0.59325E-01 rms(broyden)= 0.59200E-01 rms(prec ) = 0.75209E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2749 2.0450 2.0450 1.0923 1.0923 0.8323 0.5426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15121.24934426 -Hartree energ DENC = -21400.34792053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.44061209 PAW double counting = 18448.07383283 -18303.38819571 entropy T*S EENTRO = 0.04878548 eigenvalues EBANDS = -2203.66052918 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.34236518 eV energy without entropy = -378.39115066 energy(sigma->0) = -378.35862700 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1944401E-01 (-0.1345065E-02) number of electron 183.9999999 magnetization augmentation part 6.0676629 magnetization Broyden mixing: rms(total) = 0.89007E-01 rms(broyden)= 0.88797E-01 rms(prec ) = 0.10245E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1964 2.0579 2.0579 1.1908 1.1908 1.0079 0.4946 0.3746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15121.24934426 -Hartree energ DENC = -21417.83212501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.73170151 PAW double counting = 18418.86757673 -18274.12198764 entropy T*S EENTRO = 0.05229264 eigenvalues EBANDS = -2186.51142925 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.32292117 eV energy without entropy = -378.37521381 energy(sigma->0) = -378.34035205 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1128763E-01 (-0.1607024E-01) number of electron 183.9999999 magnetization augmentation part 6.0705998 magnetization Broyden mixing: rms(total) = 0.49705E-01 rms(broyden)= 0.49253E-01 rms(prec ) = 0.60995E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2337 2.4929 2.4929 1.0471 1.0471 1.0167 1.0167 0.4120 0.3438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15121.24934426 -Hartree energ DENC = -21426.84403568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.88100727 PAW double counting = 18421.26571981 -18276.50275019 entropy T*S EENTRO = 0.05467594 eigenvalues EBANDS = -2177.65730055 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.31163354 eV energy without entropy = -378.36630948 energy(sigma->0) = -378.32985886 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.4960358E-02 (-0.2378987E-02) number of electron 183.9999999 magnetization augmentation part 6.0669361 magnetization Broyden mixing: rms(total) = 0.52276E-01 rms(broyden)= 0.52026E-01 rms(prec ) = 0.61176E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2261 2.6187 2.6187 0.9984 0.9984 1.1000 1.1000 0.8629 0.4664 0.2715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15121.24934426 -Hartree energ DENC = -21440.37467719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.09319548 PAW double counting = 18406.46889959 -18261.68125749 entropy T*S EENTRO = 0.05398411 eigenvalues EBANDS = -2164.35786753 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.30667318 eV energy without entropy = -378.36065730 energy(sigma->0) = -378.32466789 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6690094E-03 (-0.1590433E-02) number of electron 183.9999999 magnetization augmentation part 6.0657703 magnetization Broyden mixing: rms(total) = 0.16849E-01 rms(broyden)= 0.16764E-01 rms(prec ) = 0.24618E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2980 3.1356 2.5895 1.3416 1.3416 1.0441 1.0441 0.8728 0.8728 0.4608 0.2768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15121.24934426 -Hartree energ DENC = -21448.79730845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.18390613 PAW double counting = 18392.70648830 -18247.90813349 entropy T*S EENTRO = 0.05271901 eigenvalues EBANDS = -2156.03606355 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.30734219 eV energy without entropy = -378.36006120 energy(sigma->0) = -378.32491520 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1081884E-01 (-0.8964123E-03) number of electron 183.9999999 magnetization augmentation part 6.0639118 magnetization Broyden mixing: rms(total) = 0.15669E-01 rms(broyden)= 0.15590E-01 rms(prec ) = 0.19498E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2889 3.3706 2.5189 1.4822 1.4822 1.0563 1.0563 0.9919 0.9919 0.4758 0.4758 0.2759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15121.24934426 -Hartree energ DENC = -21461.86984455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.31093901 PAW double counting = 18376.71876684 -18231.90994712 entropy T*S EENTRO = 0.05097423 eigenvalues EBANDS = -2143.11009930 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.31816104 eV energy without entropy = -378.36913527 energy(sigma->0) = -378.33515245 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5742322E-02 (-0.3679481E-03) number of electron 183.9999999 magnetization augmentation part 6.0644235 magnetization Broyden mixing: rms(total) = 0.91908E-02 rms(broyden)= 0.91762E-02 rms(prec ) = 0.12550E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2831 3.6822 2.5054 1.7495 1.1472 1.1472 1.1619 1.1619 0.9051 0.7401 0.2760 0.4607 0.4607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15121.24934426 -Hartree energ DENC = -21465.98356532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.34058793 PAW double counting = 18374.10235846 -18229.29197540 entropy T*S EENTRO = 0.05111687 eigenvalues EBANDS = -2139.03347576 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.32390336 eV energy without entropy = -378.37502023 energy(sigma->0) = -378.34094232 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7078104E-02 (-0.9796109E-04) number of electron 183.9999999 magnetization augmentation part 6.0644508 magnetization Broyden mixing: rms(total) = 0.74090E-02 rms(broyden)= 0.74029E-02 rms(prec ) = 0.98178E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4088 4.7867 2.5012 1.9758 1.4664 1.4664 1.0789 1.0789 1.1348 0.8195 0.8195 0.2761 0.4593 0.4510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15121.24934426 -Hartree energ DENC = -21470.29046981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.36434871 PAW double counting = 18371.65459058 -18226.84256092 entropy T*S EENTRO = 0.05102359 eigenvalues EBANDS = -2134.75896346 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.33098146 eV energy without entropy = -378.38200505 energy(sigma->0) = -378.34798933 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.9015428E-02 (-0.1186262E-03) number of electron 183.9999999 magnetization augmentation part 6.0638854 magnetization Broyden mixing: rms(total) = 0.66621E-02 rms(broyden)= 0.66572E-02 rms(prec ) = 0.78641E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4935 5.7819 2.5433 2.2597 1.8956 1.1826 1.1826 1.1290 1.1290 0.9573 0.8268 0.8268 0.2761 0.4595 0.4595 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15121.24934426 -Hartree energ DENC = -21475.66228876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.39126837 PAW double counting = 18370.40234769 -18225.58726506 entropy T*S EENTRO = 0.05071384 eigenvalues EBANDS = -2129.42582282 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.33999689 eV energy without entropy = -378.39071073 energy(sigma->0) = -378.35690150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.6398049E-02 (-0.7586533E-04) number of electron 183.9999999 magnetization augmentation part 6.0639507 magnetization Broyden mixing: rms(total) = 0.31285E-02 rms(broyden)= 0.31036E-02 rms(prec ) = 0.38602E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5008 6.1716 2.7274 2.4176 1.6094 1.3707 1.3707 1.0370 1.0370 1.0208 1.0208 0.7876 0.7432 0.2761 0.4608 0.4608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15121.24934426 -Hartree energ DENC = -21477.84011432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.39228871 PAW double counting = 18370.71103756 -18225.89544000 entropy T*S EENTRO = 0.05048199 eigenvalues EBANDS = -2127.25569874 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.34639494 eV energy without entropy = -378.39687692 energy(sigma->0) = -378.36322227 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.3358605E-02 (-0.2392128E-04) number of electron 183.9999999 magnetization augmentation part 6.0639752 magnetization Broyden mixing: rms(total) = 0.26999E-02 rms(broyden)= 0.26986E-02 rms(prec ) = 0.32063E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4920 6.4406 2.9045 2.4609 1.5310 1.5310 1.2012 1.0695 1.0695 1.0290 1.0290 0.8119 0.7988 0.7988 0.2761 0.4597 0.4597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15121.24934426 -Hartree energ DENC = -21478.37549404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.38801607 PAW double counting = 18372.12711650 -18227.31215233 entropy T*S EENTRO = 0.05043524 eigenvalues EBANDS = -2126.71872484 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.34975354 eV energy without entropy = -378.40018879 energy(sigma->0) = -378.36656529 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.2040556E-02 (-0.6634927E-05) number of electron 183.9999999 magnetization augmentation part 6.0638482 magnetization Broyden mixing: rms(total) = 0.17864E-02 rms(broyden)= 0.17848E-02 rms(prec ) = 0.22336E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5595 7.0730 3.2338 2.2064 2.2064 1.2605 1.2605 1.3029 1.3029 1.0403 1.0403 0.8904 0.8904 0.8039 0.8039 0.2761 0.4598 0.4598 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15121.24934426 -Hartree energ DENC = -21478.81615908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.38685751 PAW double counting = 18374.20433073 -18229.38947665 entropy T*S EENTRO = 0.05035813 eigenvalues EBANDS = -2126.27875460 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.35179410 eV energy without entropy = -378.40215223 energy(sigma->0) = -378.36858014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2693864E-02 (-0.1487504E-04) number of electron 183.9999999 magnetization augmentation part 6.0639381 magnetization Broyden mixing: rms(total) = 0.11618E-02 rms(broyden)= 0.11572E-02 rms(prec ) = 0.14227E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5858 7.4621 3.6401 2.2436 2.0352 2.0352 1.2390 1.2390 1.0274 1.0274 0.9956 0.9956 0.9277 0.9277 0.7771 0.7771 0.2761 0.4597 0.4597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15121.24934426 -Hartree energ DENC = -21479.14333807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.38022405 PAW double counting = 18375.46867205 -18230.65313972 entropy T*S EENTRO = 0.05037403 eigenvalues EBANDS = -2125.94833015 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.35448796 eV energy without entropy = -378.40486199 energy(sigma->0) = -378.37127931 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1190818E-02 (-0.4524078E-05) number of electron 183.9999999 magnetization augmentation part 6.0639311 magnetization Broyden mixing: rms(total) = 0.82994E-03 rms(broyden)= 0.82973E-03 rms(prec ) = 0.99661E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6208 7.7738 4.0574 2.3622 2.3622 1.6959 1.4052 1.1787 1.1787 1.1349 1.1349 0.9048 0.9048 0.9546 0.9546 0.7984 0.7984 0.2761 0.4597 0.4597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15121.24934426 -Hartree energ DENC = -21479.31655968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.37889801 PAW double counting = 18376.29121250 -18231.47584999 entropy T*S EENTRO = 0.05034563 eigenvalues EBANDS = -2125.77477511 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.35567878 eV energy without entropy = -378.40602441 energy(sigma->0) = -378.37246066 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.7078941E-03 (-0.2568245E-05) number of electron 183.9999999 magnetization augmentation part 6.0638632 magnetization Broyden mixing: rms(total) = 0.51772E-03 rms(broyden)= 0.51730E-03 rms(prec ) = 0.64552E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6643 8.0392 4.4466 2.5332 2.5332 1.8802 1.8802 1.1883 1.1883 1.1180 1.1180 0.9266 0.9266 1.0239 0.8096 0.8096 0.8345 0.8345 0.2761 0.4597 0.4597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15121.24934426 -Hartree energ DENC = -21479.38033276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.37721444 PAW double counting = 18375.93525840 -18231.12011070 entropy T*S EENTRO = 0.05033242 eigenvalues EBANDS = -2125.70979833 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.35638668 eV energy without entropy = -378.40671910 energy(sigma->0) = -378.37316415 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.4105424E-03 (-0.1267780E-05) number of electron 183.9999999 magnetization augmentation part 6.0637966 magnetization Broyden mixing: rms(total) = 0.51461E-03 rms(broyden)= 0.51356E-03 rms(prec ) = 0.57938E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6910 8.2435 4.9983 2.6247 2.6247 1.9989 1.9989 1.0853 1.0853 1.0793 1.0793 1.1175 1.1175 0.9055 0.9055 0.9445 0.9445 0.7816 0.7816 0.2761 0.4597 0.4597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15121.24934426 -Hartree energ DENC = -21479.44577647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.37749287 PAW double counting = 18375.73244459 -18230.91727851 entropy T*S EENTRO = 0.05031525 eigenvalues EBANDS = -2125.64504480 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.35679722 eV energy without entropy = -378.40711247 energy(sigma->0) = -378.37356897 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1929774E-03 (-0.9687747E-06) number of electron 183.9999999 magnetization augmentation part 6.0638008 magnetization Broyden mixing: rms(total) = 0.28824E-03 rms(broyden)= 0.28737E-03 rms(prec ) = 0.35025E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6988 8.4343 5.2773 2.6618 2.6618 1.7556 1.7556 1.5257 1.5257 1.1872 1.1872 1.0077 1.0077 0.8781 0.8781 0.9854 0.9854 0.9203 0.7716 0.7716 0.2761 0.4597 0.4597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15121.24934426 -Hartree energ DENC = -21479.45589904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.37701683 PAW double counting = 18375.73676355 -18230.92154827 entropy T*S EENTRO = 0.05034254 eigenvalues EBANDS = -2125.63471566 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.35699020 eV energy without entropy = -378.40733274 energy(sigma->0) = -378.37377104 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.8906575E-04 (-0.5785990E-06) number of electron 183.9999999 magnetization augmentation part 6.0638493 magnetization Broyden mixing: rms(total) = 0.28661E-03 rms(broyden)= 0.28617E-03 rms(prec ) = 0.31707E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6968 8.5840 5.5367 2.8950 2.4854 1.9453 1.9453 1.6448 1.1259 1.1259 1.2417 1.2417 1.0755 1.0755 0.8763 0.8763 0.9308 0.9308 0.7933 0.7933 0.2761 0.4597 0.4597 0.7078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15121.24934426 -Hartree energ DENC = -21479.46375904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.37686094 PAW double counting = 18375.67031839 -18230.85504132 entropy T*S EENTRO = 0.05033325 eigenvalues EBANDS = -2125.62684133 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.35707926 eV energy without entropy = -378.40741251 energy(sigma->0) = -378.37385701 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.4339101E-04 (-0.1724798E-06) number of electron 183.9999999 magnetization augmentation part 6.0638445 magnetization Broyden mixing: rms(total) = 0.23337E-03 rms(broyden)= 0.23307E-03 rms(prec ) = 0.25710E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7056 8.6270 5.7175 2.9680 2.4814 1.9801 1.9801 1.9981 1.1601 1.1601 1.1608 1.1608 1.1057 1.1057 1.1317 0.9149 0.9149 0.8879 0.8879 0.8519 0.7727 0.7727 0.2761 0.4597 0.4597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15121.24934426 -Hartree energ DENC = -21479.47491215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.37705531 PAW double counting = 18375.62292350 -18230.80767249 entropy T*S EENTRO = 0.05032528 eigenvalues EBANDS = -2125.61589196 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.35712265 eV energy without entropy = -378.40744793 energy(sigma->0) = -378.37389774 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.3606111E-04 (-0.1490607E-06) number of electron 183.9999999 magnetization augmentation part 6.0638230 magnetization Broyden mixing: rms(total) = 0.78075E-04 rms(broyden)= 0.77801E-04 rms(prec ) = 0.97769E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7337 8.6762 6.1897 3.4874 2.3223 2.3223 1.9549 1.9549 1.1823 1.1823 1.2176 1.2176 1.2184 1.0024 1.0024 0.9171 0.9171 1.0188 1.0188 0.9340 0.8434 0.7834 0.7834 0.2761 0.4597 0.4597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15121.24934426 -Hartree energ DENC = -21479.48078187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.37711915 PAW double counting = 18375.59011637 -18230.77490452 entropy T*S EENTRO = 0.05032829 eigenvalues EBANDS = -2125.61008599 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.35715871 eV energy without entropy = -378.40748700 energy(sigma->0) = -378.37393481 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2199774E-04 (-0.7975922E-07) number of electron 183.9999999 magnetization augmentation part 6.0638230 magnetization Broyden mixing: rms(total) = 0.53500E-04 rms(broyden)= 0.53417E-04 rms(prec ) = 0.65573E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7651 8.7705 6.4866 4.0404 2.4998 2.4998 2.0936 1.2001 1.2001 1.5001 1.5001 1.3295 1.2107 1.2107 0.2761 1.0361 1.0361 0.9223 0.9223 0.4597 0.4597 0.9327 0.9327 0.9797 0.8475 0.7732 0.7732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15121.24934426 -Hartree energ DENC = -21479.48307811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.37704192 PAW double counting = 18375.56045136 -18230.74521798 entropy T*S EENTRO = 0.05032856 eigenvalues EBANDS = -2125.60775632 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.35718071 eV energy without entropy = -378.40750927 energy(sigma->0) = -378.37395690 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1311645E-04 (-0.4690520E-07) number of electron 183.9999999 magnetization augmentation part 6.0638233 magnetization Broyden mixing: rms(total) = 0.58193E-04 rms(broyden)= 0.58124E-04 rms(prec ) = 0.67307E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7912 8.8000 6.8739 4.3119 2.5120 2.5120 2.0224 2.0224 1.6750 1.2084 1.2084 1.2243 1.2243 0.2761 1.2269 1.2269 1.0697 1.0697 0.9073 0.9073 0.4597 0.4597 0.9303 0.9303 0.7811 0.7811 0.8818 0.8604 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15121.24934426 -Hartree energ DENC = -21479.48745857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.37705776 PAW double counting = 18375.55182200 -18230.73657382 entropy T*S EENTRO = 0.05032772 eigenvalues EBANDS = -2125.60341876 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.35719383 eV energy without entropy = -378.40752154 energy(sigma->0) = -378.37396973 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.6836875E-05 (-0.2628168E-07) number of electron 183.9999999 magnetization augmentation part 6.0638233 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15121.24934426 -Hartree energ DENC = -21479.48892981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.37704530 PAW double counting = 18375.56239104 -18230.74714506 entropy T*S EENTRO = 0.05032919 eigenvalues EBANDS = -2125.60194117 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.35720066 eV energy without entropy = -378.40752985 energy(sigma->0) = -378.37397706 -------------------------------------------------------------------------------------------------------- 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 -57.4525 2 -57.5187 3 -57.9602 4 -58.0752 5 -57.5018 6 -57.8677 7 -93.0860 8 -93.4104 9 -93.1436 10 -93.5220 11 -92.9126 12 -93.4298 13 -93.7838 14 -93.1857 15 -92.9383 16 -92.7968 17 -79.4628 18 -79.8108 19 -80.4288 20 -80.1848 21 -80.0209 22 -79.8749 23 -80.2163 24 -80.0705 25 -72.2889 26 -72.2902 27 -72.1839 28 -71.9509 29 -72.1711 30 -72.3282 31 -41.7028 32 -41.5604 33 -43.4987 34 -41.2692 35 -41.2480 36 -41.3459 37 -41.7867 38 -41.8259 39 -41.7572 40 -44.8134 41 -44.6879 42 -40.3138 43 -39.8700 44 -39.7942 45 -39.8064 46 -39.6649 47 -39.9446 48 -42.8783 49 -42.9438 50 -42.7469 51 -42.2858 52 -41.9810 53 -41.5895 54 -44.2751 55 -40.8048 56 -41.2359 57 -41.0039 58 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along one line pseudopotential strength for first ion, spin component: 1 10.173 13.528 0.001 0.003 -0.000 -0.003 -0.010 0.001 13.528 17.988 0.001 0.004 -0.001 -0.004 -0.013 0.002 0.001 0.001 -4.308 0.002 -0.003 8.429 -0.003 0.006 0.003 0.004 0.002 -4.307 0.000 -0.003 8.426 -0.001 -0.000 -0.001 -0.003 0.000 -4.302 0.006 -0.001 8.417 -0.003 -0.004 8.429 -0.003 0.006 -18.627 0.005 -0.011 -0.010 -0.013 -0.003 8.426 -0.001 0.005 -18.620 0.002 0.001 0.002 0.006 -0.001 8.417 -0.011 0.002 -18.602 total augmentation occupancy for first ion, spin component: 1 7.454 -3.189 0.081 0.175 -0.000 0.012 0.028 0.001 -3.189 1.392 -0.060 -0.143 0.007 -0.006 -0.016 -0.000 0.081 -0.060 1.593 -0.007 -0.009 0.138 -0.004 0.006 0.175 -0.143 -0.007 1.605 0.022 -0.004 0.135 0.001 -0.000 0.007 -0.009 0.022 1.650 0.006 0.001 0.128 0.012 -0.006 0.138 -0.004 0.006 0.012 -0.001 0.001 0.028 -0.016 -0.004 0.135 0.001 -0.001 0.012 0.000 0.001 -0.000 0.006 0.001 0.128 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 4401.68887 4576.96563 6142.58246 502.48083 -616.05966 1144.25925 Hartree 6382.48043 6728.99715 8368.01280 468.88648 -499.10607 1079.01297 E(xc) -721.19565 -721.91591 -721.74745 0.16679 -0.32244 -0.08316 Local -12764.59984-13301.36660-16483.21105 -970.75989 1086.64286 -2215.35209 n-local -63.10606 -58.89190 -60.97113 -2.11345 -0.29731 1.78531 augment 10.69767 10.59181 9.23076 -0.00760 1.69420 -0.58892 Kinetic 2735.68228 2728.91713 2714.78009 4.43462 22.78266 -10.56775 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -5.5895428 -23.9399479 -18.5607829 3.0877770 -4.6657524 -1.5343892 in kB -0.9950488 -4.2617824 -3.3041851 0.5496851 -0.8305958 -0.2731515 external PRESSURE = -2.8536721 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.120E+03 -.312E+02 -.106E+03 -.120E+03 0.302E+02 0.103E+03 -.442E+00 0.984E+00 0.319E+01 0.260E-05 -.217E-04 0.186E-04 0.682E+02 0.190E+03 0.267E+02 -.678E+02 -.187E+03 -.263E+02 -.454E+00 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0.259E+02 0.608E+02 0.600E+02 -.790E+00 -.677E+01 -.184E+01 0.116E-04 0.489E-04 -.101E-04 -.790E+02 0.554E+02 -.473E+02 0.848E+02 -.592E+02 0.489E+02 -.583E+01 0.377E+01 -.178E+01 0.500E-04 -.266E-04 -.183E-04 -.700E+02 0.122E+02 0.661E+02 0.749E+02 -.107E+02 -.708E+02 -.503E+01 -.148E+01 0.482E+01 -.958E-05 0.205E-04 0.301E-04 -.342E+02 0.851E+02 -.295E+02 0.359E+02 -.904E+02 0.334E+02 -.180E+01 0.553E+01 -.397E+01 -.102E-04 0.408E-04 0.668E-06 ----------------------------------------------------------------------------------------------- 0.244E+02 -.484E+02 -.260E+02 -.526E-12 0.284E-12 -.107E-12 -.243E+02 0.483E+02 0.260E+02 0.651E-03 -.711E-03 -.766E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.77641 10.49407 5.17553 -0.030587 -0.037065 0.051716 8.38553 7.87409 4.47617 -0.040319 0.056790 -0.005642 4.48489 9.07074 3.70516 -0.076979 0.025715 -0.038653 19.69746 12.87857 7.01565 0.520342 1.751263 -0.012306 17.09615 11.55954 7.99372 0.278080 1.555407 0.608191 17.55885 15.50507 6.97147 0.198998 -0.040850 0.133349 8.36412 9.74388 4.55361 -0.317865 -0.137672 -0.125566 5.40666 10.67169 3.97659 -0.141501 0.159641 -0.046149 10.93290 10.64077 5.65551 0.039197 0.825731 0.480302 13.24546 9.29525 5.02793 0.833955 0.437445 -0.287883 11.52707 8.32377 7.51046 -0.520576 -0.446528 0.836042 18.36760 11.58662 6.57520 -0.257337 -0.132361 1.264232 19.16219 14.59669 6.31192 -0.266628 1.221507 -0.379619 18.82667 8.47776 6.22942 0.138266 -0.532665 0.385649 16.75158 6.48637 5.17518 0.401038 0.038429 0.666722 16.65932 7.34834 8.12393 -0.167138 0.470979 -0.102385 8.79254 10.33936 3.06518 -0.082708 -0.038372 0.193563 9.36610 10.29003 5.74506 -0.768216 -0.401821 0.380685 6.15677 11.22752 2.58240 0.050023 -0.131438 0.178692 4.34448 11.87888 4.42096 0.062142 -0.009673 -0.173780 17.48426 11.87056 5.21198 -0.002736 -0.360142 0.344750 18.94429 10.06849 6.66782 0.178520 -0.857021 -0.697211 18.88972 14.39058 4.66543 0.314826 -0.100063 -0.151768 20.42449 15.75664 6.42429 -0.690945 -0.321141 0.926588 11.85759 9.22958 6.07251 0.175590 0.083725 -0.351695 10.74055 9.12161 8.83602 -0.315705 0.513023 -0.079475 13.10571 11.01501 4.39282 -0.665412 2.291367 0.865018 17.37727 7.51452 6.51582 -0.255440 -0.105726 -0.288197 17.73765 7.71347 9.40208 0.309327 0.237311 0.341107 17.78003 5.21705 4.59474 0.081938 -0.028974 0.100827 6.47769 9.92390 6.06933 -0.119489 -0.012335 -0.003108 7.08615 11.49196 5.53534 -0.098197 -0.022511 -0.056347 8.06204 10.81528 2.61585 0.005846 -0.001694 0.019197 8.22453 7.41131 5.46171 -0.003628 0.021726 -0.020255 9.33942 7.49586 4.07487 -0.033154 0.062061 0.017574 7.58583 7.53536 3.79648 0.049760 -0.047455 0.029925 3.68955 9.20027 2.95913 -0.089227 -0.060732 -0.064658 4.01963 8.73709 4.64491 -0.045122 -0.029742 0.022093 5.14421 8.26036 3.36164 0.030130 0.036761 -0.018998 5.59278 11.65282 1.92479 -0.137162 0.134667 -0.208317 3.50721 11.58759 4.80209 -0.248626 0.001479 0.096426 11.26165 11.08017 4.25538 -2.406548 -0.439410 0.055243 11.20793 11.82932 6.59602 -0.129908 -0.493262 -0.305413 14.49931 9.16944 5.91303 -0.428182 0.087730 -0.560758 13.41461 8.14446 3.88924 -0.469690 1.345394 1.038346 10.57605 7.23604 7.16090 -0.046340 -0.109039 -0.113502 12.74156 7.73250 8.13693 0.238349 0.098165 -0.291071 9.79224 9.48909 8.73579 -0.033211 -0.276149 -0.233345 11.19121 9.74015 9.50765 0.452533 -0.144730 -0.118888 13.91410 11.51515 4.71733 1.553563 0.253128 0.082433 12.15243 11.93560 4.74265 3.743657 -3.586061 -1.255201 19.48741 13.01485 8.08498 -0.227314 -0.030423 0.389374 20.85593 12.97592 7.06501 -1.583365 -0.883740 -0.859484 17.81042 12.44696 4.51710 0.374938 0.513474 -0.404223 17.47010 12.18870 8.92541 -1.036163 -1.066460 -1.663316 16.85154 10.54124 8.31535 0.244735 -0.107765 0.100910 16.14529 11.93723 7.54334 0.347980 0.260558 0.664272 17.48677 16.52832 6.53141 0.347464 -0.402077 0.000426 17.56555 15.66592 8.06714 0.082118 -0.120613 -0.097102 16.57505 15.04591 6.73740 0.472999 -0.249985 -0.009335 18.99312 15.10929 4.00753 -0.000351 -0.254881 0.611234 20.40840 16.27471 7.27343 0.038016 -0.504688 -0.923223 19.04933 8.31484 4.76712 0.095615 0.095695 -0.127537 19.95388 7.92738 7.04002 -0.009172 -0.175372 -0.152695 15.50321 5.81439 5.66961 0.146613 0.195196 0.056336 16.49927 7.32426 3.99620 -0.074926 0.241082 -0.268374 15.55672 8.36258 8.36264 0.200817 -0.257379 -0.220696 16.09975 5.97112 8.27080 0.110133 0.000564 -0.081372 17.86009 8.69578 9.65924 -0.044384 -0.245595 0.002245 18.57148 7.18110 9.64222 -0.081811 -0.019552 -0.120438 18.51082 5.43345 3.91626 -0.077240 -0.027787 0.105270 18.05173 4.42187 5.17926 -0.094209 0.234936 -0.130747 ----------------------------------------------------------------------------------- total drift: 0.039599 -0.024384 0.025923 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -378.3572006643 eV energy without entropy= -378.4075298545 energy(sigma->0) = -378.37397706 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.674 1.511 0.013 2.198 2 0.671 1.502 0.017 2.190 3 0.672 1.508 0.017 2.197 4 0.667 1.437 0.013 2.117 5 0.666 1.460 0.015 2.142 6 0.668 1.465 0.017 2.150 7 0.672 0.970 0.335 1.977 8 0.675 0.972 0.323 1.970 9 0.683 0.983 0.307 1.972 10 0.674 0.900 0.200 1.774 11 0.678 0.983 0.240 1.901 12 0.662 0.948 0.340 1.950 13 0.667 0.891 0.274 1.832 14 0.671 0.948 0.265 1.884 15 0.678 0.965 0.223 1.866 16 0.678 0.973 0.236 1.887 17 1.244 2.946 0.010 4.200 18 1.245 2.980 0.007 4.232 19 1.242 2.954 0.010 4.207 20 1.246 2.944 0.011 4.201 21 1.243 2.960 0.010 4.214 22 1.239 2.975 0.005 4.219 23 1.237 2.948 0.009 4.195 24 1.250 2.903 0.010 4.163 25 0.974 2.209 0.007 3.189 26 0.966 2.223 0.014 3.203 27 1.003 2.071 0.013 3.086 28 0.974 2.163 0.006 3.143 29 0.960 2.242 0.014 3.216 30 0.963 2.227 0.014 3.203 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.160 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.162 0.002 0.000 0.164 38 0.162 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.156 0.006 0.000 0.162 41 0.157 0.006 0.000 0.163 42 0.151 0.001 0.000 0.153 43 0.147 0.001 0.000 0.147 44 0.146 0.001 0.000 0.146 45 0.136 0.000 0.000 0.137 46 0.153 0.001 0.000 0.154 47 0.151 0.001 0.000 0.152 48 0.160 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.167 0.004 0.000 0.172 51 0.104 0.002 0.000 0.106 52 0.161 0.002 0.000 0.164 53 0.145 0.002 0.000 0.147 54 0.155 0.006 0.000 0.161 55 0.147 0.002 0.000 0.149 56 0.163 0.002 0.000 0.165 57 0.158 0.002 0.000 0.161 58 0.159 0.002 0.000 0.161 59 0.161 0.002 0.000 0.163 60 0.159 0.002 0.000 0.161 61 0.150 0.005 0.000 0.156 62 0.149 0.005 0.000 0.154 63 0.153 0.001 0.000 0.153 64 0.152 0.001 0.000 0.153 65 0.150 0.001 0.000 0.151 66 0.154 0.001 0.000 0.154 67 0.149 0.001 0.000 0.150 68 0.151 0.001 0.000 0.152 69 0.159 0.004 0.000 0.164 70 0.161 0.004 0.000 0.165 71 0.160 0.004 0.000 0.164 72 0.159 0.004 0.000 0.163 -------------------------------------------------- tot 33.02 55.27 2.98 91.27 total amount of memory used by VASP MPI-rank0 563005. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7973. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 703.605 User time (sec): 630.988 System time (sec): 72.617 Elapsed time (sec): 706.445 Maximum memory used (kb): 1281808. Average memory used (kb): N/A Minor page faults: 465843 Major page faults: 0 Voluntary context switches: 12331