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 05:39:19 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 0.203 0.530 0.305- 31 1.10 32 1.11 8 1.86 7 1.88 2 0.254 0.398 0.257- 34 1.10 36 1.10 35 1.10 7 1.86 3 0.124 0.458 0.207- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.658 0.638 0.507- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.561 0.579 0.510- 56 1.10 57 1.10 55 1.10 12 1.88 6 0.608 0.774 0.506- 60 1.10 58 1.10 59 1.11 13 1.88 7 0.256 0.492 0.263- 17 1.65 18 1.66 2 1.86 1 1.88 8 0.156 0.537 0.224- 20 1.66 19 1.67 1 1.86 3 1.87 9 0.348 0.542 0.340- 42 1.48 43 1.48 18 1.65 25 1.75 10 0.437 0.477 0.341- 44 1.49 45 1.49 27 1.72 25 1.74 11 0.363 0.424 0.464- 46 1.49 47 1.49 26 1.73 25 1.76 12 0.618 0.573 0.460- 22 1.65 21 1.66 5 1.88 4 1.88 13 0.655 0.724 0.461- 24 1.66 23 1.68 4 1.86 6 1.88 14 0.649 0.421 0.457- 64 1.50 63 1.50 22 1.65 28 1.74 15 0.583 0.320 0.385- 65 1.49 66 1.49 30 1.73 28 1.76 16 0.578 0.364 0.580- 67 1.50 68 1.50 29 1.73 28 1.76 17 0.268 0.523 0.164- 33 0.98 7 1.65 18 0.297 0.511 0.333- 9 1.65 7 1.66 19 0.180 0.563 0.129- 40 0.97 8 1.67 20 0.121 0.598 0.254- 41 0.98 8 1.66 21 0.616 0.581 0.350- 54 0.98 12 1.66 22 0.639 0.499 0.485- 14 1.65 12 1.65 23 0.654 0.712 0.351- 61 0.97 13 1.68 24 0.702 0.767 0.477- 62 0.97 13 1.66 25 0.383 0.479 0.382- 10 1.74 9 1.75 11 1.76 26 0.333 0.461 0.549- 48 1.01 49 1.02 11 1.73 27 0.460 0.556 0.348- 51 1.01 50 1.03 10 1.72 28 0.603 0.369 0.474- 14 1.74 15 1.76 16 1.76 29 0.613 0.383 0.668- 70 1.02 69 1.02 16 1.73 30 0.618 0.257 0.347- 71 1.01 72 1.02 15 1.73 31 0.191 0.501 0.363- 1 1.10 32 0.211 0.581 0.328- 1 1.11 33 0.244 0.546 0.134- 17 0.98 34 0.249 0.375 0.322- 2 1.10 35 0.286 0.379 0.231- 2 1.10 36 0.227 0.382 0.213- 2 1.10 37 0.098 0.465 0.157- 3 1.10 38 0.108 0.441 0.269- 3 1.10 39 0.146 0.418 0.184- 3 1.10 40 0.161 0.587 0.088- 19 0.97 41 0.092 0.585 0.279- 20 0.98 42 0.365 0.562 0.251- 9 1.48 43 0.347 0.600 0.400- 9 1.48 44 0.461 0.423 0.392- 10 1.49 45 0.439 0.459 0.245- 10 1.49 46 0.331 0.375 0.423- 11 1.49 47 0.402 0.390 0.503- 11 1.49 48 0.301 0.478 0.538- 26 1.01 49 0.348 0.493 0.593- 26 1.02 50 0.482 0.571 0.301- 27 1.03 51 0.466 0.579 0.406- 27 1.01 52 0.654 0.639 0.580- 4 1.10 53 0.692 0.620 0.494- 4 1.10 54 0.628 0.623 0.327- 21 0.98 55 0.560 0.570 0.582- 5 1.10 56 0.539 0.542 0.478- 5 1.10 57 0.546 0.628 0.498- 5 1.10 58 0.607 0.825 0.477- 6 1.10 59 0.610 0.780 0.580- 6 1.11 60 0.575 0.750 0.492- 6 1.10 61 0.660 0.750 0.313- 23 0.97 62 0.703 0.801 0.523- 24 0.97 63 0.660 0.415 0.360- 14 1.50 64 0.688 0.400 0.512- 14 1.50 65 0.542 0.288 0.418- 15 1.49 66 0.575 0.362 0.305- 15 1.49 67 0.540 0.412 0.587- 16 1.50 68 0.562 0.294 0.591- 16 1.50 69 0.620 0.432 0.681- 29 1.02 70 0.641 0.355 0.681- 29 1.02 71 0.642 0.267 0.302- 30 1.01 72 0.627 0.218 0.387- 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) 0.202634040 0.529609260 0.304824750 0.254267680 0.398489710 0.257270860 0.124020680 0.458094300 0.206978070 0.657677840 0.637648840 0.506932140 0.560844030 0.578653610 0.509549180 0.607645010 0.774407550 0.506455300 0.256214790 0.491577460 0.263426840 0.155981110 0.537313660 0.224132100 0.348198150 0.541519570 0.339662560 0.437465610 0.476529540 0.341232530 0.362634530 0.424233310 0.464146920 0.618280400 0.573168350 0.460213230 0.655354210 0.723903160 0.461354350 0.648917190 0.420694390 0.456814650 0.583438580 0.319569240 0.385490670 0.578409380 0.363909880 0.579863610 0.268322630 0.522931910 0.164448600 0.297225770 0.510967670 0.332656840 0.180178470 0.562505920 0.129394740 0.121176500 0.597944580 0.254065080 0.616410320 0.580910460 0.350197290 0.639235410 0.498997220 0.485157220 0.653866110 0.711826380 0.350661100 0.702131450 0.767099040 0.476922670 0.383195200 0.479257340 0.382323140 0.332663760 0.461109510 0.549408350 0.459715710 0.555853550 0.348278600 0.603226450 0.368740520 0.473997110 0.613253260 0.383080140 0.667793480 0.618046580 0.256803840 0.347184560 0.190854350 0.500956030 0.363057310 0.210900450 0.580517210 0.328199030 0.243621630 0.545736450 0.133862640 0.249033060 0.374775470 0.322432160 0.285867740 0.378800140 0.230958030 0.227424730 0.381905940 0.212662980 0.097612310 0.465074490 0.156806900 0.108297320 0.441046680 0.269349560 0.146090840 0.417819610 0.183542590 0.161462320 0.586945350 0.087619680 0.092190120 0.585244100 0.278521050 0.364630010 0.561976490 0.251032370 0.346586990 0.599687940 0.400441590 0.460794340 0.423430050 0.392372360 0.439100720 0.459354710 0.244771920 0.331288240 0.375375390 0.423249120 0.402091800 0.389604800 0.502920690 0.301219590 0.477658120 0.537895750 0.348216290 0.492778270 0.592934050 0.482409340 0.571386410 0.301479950 0.465979590 0.578931750 0.406499560 0.654113880 0.638882100 0.580073060 0.691925130 0.619899440 0.493842120 0.628223730 0.623171240 0.327394620 0.560020470 0.569663930 0.581960820 0.538808770 0.541586880 0.478013270 0.545963680 0.628157640 0.497702660 0.606727600 0.824946390 0.477181120 0.609921210 0.779839910 0.579638950 0.575358090 0.750490200 0.492294730 0.659924550 0.750225290 0.312861870 0.703011470 0.800660790 0.523172420 0.660124490 0.415475670 0.359678630 0.688128590 0.399549950 0.511776940 0.541552080 0.288164110 0.417861410 0.575311170 0.362049680 0.305488290 0.540447520 0.412270140 0.586977330 0.562039090 0.293652960 0.591280370 0.619823040 0.432314610 0.680814940 0.640661880 0.354904080 0.680910900 0.642148360 0.267361530 0.302162410 0.627140460 0.217681390 0.387275560 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) 0.20263404 0.52960926 0.30482475 0.25426768 0.39848971 0.25727086 0.12402068 0.45809430 0.20697807 0.65767784 0.63764884 0.50693214 0.56084403 0.57865361 0.50954918 0.60764501 0.77440755 0.50645530 0.25621479 0.49157746 0.26342684 0.15598111 0.53731366 0.22413210 0.34819815 0.54151957 0.33966256 0.43746561 0.47652954 0.34123253 0.36263453 0.42423331 0.46414692 0.61828040 0.57316835 0.46021323 0.65535421 0.72390316 0.46135435 0.64891719 0.42069439 0.45681465 0.58343858 0.31956924 0.38549067 0.57840938 0.36390988 0.57986361 0.26832263 0.52293191 0.16444860 0.29722577 0.51096767 0.33265684 0.18017847 0.56250592 0.12939474 0.12117650 0.59794458 0.25406508 0.61641032 0.58091046 0.35019729 0.63923541 0.49899722 0.48515722 0.65386611 0.71182638 0.35066110 0.70213145 0.76709904 0.47692267 0.38319520 0.47925734 0.38232314 0.33266376 0.46110951 0.54940835 0.45971571 0.55585355 0.34827860 0.60322645 0.36874052 0.47399711 0.61325326 0.38308014 0.66779348 0.61804658 0.25680384 0.34718456 0.19085435 0.50095603 0.36305731 0.21090045 0.58051721 0.32819903 0.24362163 0.54573645 0.13386264 0.24903306 0.37477547 0.32243216 0.28586774 0.37880014 0.23095803 0.22742473 0.38190594 0.21266298 0.09761231 0.46507449 0.15680690 0.10829732 0.44104668 0.26934956 0.14609084 0.41781961 0.18354259 0.16146232 0.58694535 0.08761968 0.09219012 0.58524410 0.27852105 0.36463001 0.56197649 0.25103237 0.34658699 0.59968794 0.40044159 0.46079434 0.42343005 0.39237236 0.43910072 0.45935471 0.24477192 0.33128824 0.37537539 0.42324912 0.40209180 0.38960480 0.50292069 0.30121959 0.47765812 0.53789575 0.34821629 0.49277827 0.59293405 0.48240934 0.57138641 0.30147995 0.46597959 0.57893175 0.40649956 0.65411388 0.63888210 0.58007306 0.69192513 0.61989944 0.49384212 0.62822373 0.62317124 0.32739462 0.56002047 0.56966393 0.58196082 0.53880877 0.54158688 0.47801327 0.54596368 0.62815764 0.49770266 0.60672760 0.82494639 0.47718112 0.60992121 0.77983991 0.57963895 0.57535809 0.75049020 0.49229473 0.65992455 0.75022529 0.31286187 0.70301147 0.80066079 0.52317242 0.66012449 0.41547567 0.35967863 0.68812859 0.39954995 0.51177694 0.54155208 0.28816411 0.41786141 0.57531117 0.36204968 0.30548829 0.54044752 0.41227014 0.58697733 0.56203909 0.29365296 0.59128037 0.61982304 0.43231461 0.68081494 0.64066188 0.35490408 0.68091090 0.64214836 0.26736153 0.30216241 0.62714046 0.21768139 0.38727556 position of ions in cartesian coordinates (Angst): 6.07902120 10.59218520 4.57237125 7.62803040 7.96979420 3.85906290 3.72062040 9.16188600 3.10467105 19.73033520 12.75297680 7.60398210 16.82532090 11.57307220 7.64323770 18.22935030 15.48815100 7.59682950 7.68644370 9.83154920 3.95140260 4.67943330 10.74627320 3.36198150 10.44594450 10.83039140 5.09493840 13.12396830 9.53059080 5.11848795 10.87903590 8.48466620 6.96220380 18.54841200 11.46336700 6.90319845 19.66062630 14.47806320 6.92031525 19.46751570 8.41388780 6.85221975 17.50315740 6.39138480 5.78236005 17.35228140 7.27819760 8.69795415 8.04967890 10.45863820 2.46672900 8.91677310 10.21935340 4.98985260 5.40535410 11.25011840 1.94092110 3.63529500 11.95889160 3.81097620 18.49230960 11.61820920 5.25295935 19.17706230 9.97994440 7.27735830 19.61598330 14.23652760 5.25991650 21.06394350 15.34198080 7.15384005 11.49585600 9.58514680 5.73484710 9.97991280 9.22219020 8.24112525 13.79147130 11.11707100 5.22417900 18.09679350 7.37481040 7.10995665 18.39759780 7.66160280 10.01690220 18.54139740 5.13607680 5.20776840 5.72563050 10.01912060 5.44585965 6.32701350 11.61034420 4.92298545 7.30864890 10.91472900 2.00793960 7.47099180 7.49550940 4.83648240 8.57603220 7.57600280 3.46437045 6.82274190 7.63811880 3.18994470 2.92836930 9.30148980 2.35210350 3.24891960 8.82093360 4.04024340 4.38272520 8.35639220 2.75313885 4.84386960 11.73890700 1.31429520 2.76570360 11.70488200 4.17781575 10.93890030 11.23952980 3.76548555 10.39760970 11.99375880 6.00662385 13.82383020 8.46860100 5.88558540 13.17302160 9.18709420 3.67157880 9.93864720 7.50750780 6.34873680 12.06275400 7.79209600 7.54381035 9.03658770 9.55316240 8.06843625 10.44648870 9.85556540 8.89401075 14.47228020 11.42772820 4.52219925 13.97938770 11.57863500 6.09749340 19.62341640 12.77764200 8.70109590 20.75775390 12.39798880 7.40763180 18.84671190 12.46342480 4.91091930 16.80061410 11.39327860 8.72941230 16.16426310 10.83173760 7.17019905 16.37891040 12.56315280 7.46553990 18.20182800 16.49892780 7.15771680 18.29763630 15.59679820 8.69458425 17.26074270 15.00980400 7.38442095 19.79773650 15.00450580 4.69292805 21.09034410 16.01321580 7.84758630 19.80373470 8.30951340 5.39517945 20.64385770 7.99099900 7.67665410 16.24656240 5.76328220 6.26792115 17.25933510 7.24099360 4.58232435 16.21342560 8.24540280 8.80465995 16.86117270 5.87305920 8.86920555 18.59469120 8.64629220 10.21222410 19.21985640 7.09808160 10.21366350 19.26445080 5.34723060 4.53243615 18.81421380 4.35362780 5.80913340 -------------------------------------------------------------------------------------------------------- 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 2380 Maximum index for augmentation-charges 1425 (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) : 0.1447077E+04 (-0.4418789E+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 = 13780.58689140 -Hartree energ DENC = -19299.93508960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.67733724 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01907019 eigenvalues EBANDS = -1103.12160809 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.07655332 eV energy without entropy = 1447.05748313 energy(sigma->0) = 1447.07019659 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1219340E+04 (-0.1142220E+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 = 13780.58689140 -Hartree energ DENC = -19299.93508960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.67733724 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01642013 eigenvalues EBANDS = -2322.45916935 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 227.73634201 eV energy without entropy = 227.71992188 energy(sigma->0) = 227.73086863 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5909136E+03 (-0.5874255E+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 = 13780.58689140 -Hartree energ DENC = -19299.93508960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.67733724 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02739298 eigenvalues EBANDS = -2913.38372916 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.17724495 eV energy without entropy = -363.20463793 energy(sigma->0) = -363.18637595 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7032924E+02 (-0.7005740E+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 = 13780.58689140 -Hartree energ DENC = -19299.93508960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.67733724 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03952854 eigenvalues EBANDS = -2983.72510002 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.50648025 eV energy without entropy = -433.54600879 energy(sigma->0) = -433.51965643 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1571542E+01 (-0.1569619E+01) number of electron 184.0000035 magnetization augmentation part 8.2920030 magnetization Broyden mixing: rms(total) = 0.42654E+01 rms(broyden)= 0.42629E+01 rms(prec ) = 0.44260E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13780.58689140 -Hartree energ DENC = -19299.93508960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.67733724 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04013527 eigenvalues EBANDS = -2985.29724921 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.07802271 eV energy without entropy = -435.11815798 energy(sigma->0) = -435.09140114 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4603014E+02 (-0.1501839E+02) number of electron 184.0000027 magnetization augmentation part 6.3865367 magnetization Broyden mixing: rms(total) = 0.20795E+01 rms(broyden)= 0.20787E+01 rms(prec ) = 0.21176E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1479 1.1479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13780.58689140 -Hartree energ DENC = -19729.69170595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.03292326 PAW double counting = 10123.24205866 -9977.75618161 entropy T*S EENTRO = 0.04152542 eigenvalues EBANDS = -2529.74509866 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.04788190 eV energy without entropy = -389.08940732 energy(sigma->0) = -389.06172370 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3486363E+01 (-0.1272879E+01) number of electron 184.0000025 magnetization augmentation part 6.0983816 magnetization Broyden mixing: rms(total) = 0.10417E+01 rms(broyden)= 0.10414E+01 rms(prec ) = 0.10670E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2907 1.2907 1.2907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13780.58689140 -Hartree energ DENC = -19870.84376334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.19507412 PAW double counting = 14998.47471131 -14853.69995620 entropy T*S EENTRO = 0.04611342 eigenvalues EBANDS = -2392.56229478 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.56151846 eV energy without entropy = -385.60763188 energy(sigma->0) = -385.57688960 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1443112E+01 (-0.2308376E+00) number of electron 184.0000025 magnetization augmentation part 6.1939384 magnetization Broyden mixing: rms(total) = 0.42949E+00 rms(broyden)= 0.42942E+00 rms(prec ) = 0.44924E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4671 2.2564 1.0724 1.0724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13780.58689140 -Hartree energ DENC = -19944.43879308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.23027647 PAW double counting = 17235.69645476 -17091.13584968 entropy T*S EENTRO = 0.03212713 eigenvalues EBANDS = -2321.33121922 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.11840663 eV energy without entropy = -384.15053376 energy(sigma->0) = -384.12911568 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5604157E+00 (-0.1296664E+00) number of electron 184.0000026 magnetization augmentation part 6.1679798 magnetization Broyden mixing: rms(total) = 0.11561E+00 rms(broyden)= 0.11548E+00 rms(prec ) = 0.13522E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3236 2.3036 1.0114 1.0114 0.9682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13780.58689140 -Hartree energ DENC = -20026.59409916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.33658522 PAW double counting = 18875.35906464 -18731.09922108 entropy T*S EENTRO = 0.02104245 eigenvalues EBANDS = -2242.40995995 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.55799089 eV energy without entropy = -383.57903334 energy(sigma->0) = -383.56500504 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.7671042E-01 (-0.1853728E-01) number of electron 184.0000026 magnetization augmentation part 6.1552084 magnetization Broyden mixing: rms(total) = 0.93832E-01 rms(broyden)= 0.93743E-01 rms(prec ) = 0.11001E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2297 2.2965 1.1546 0.9744 0.8616 0.8616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13780.58689140 -Hartree energ DENC = -20046.13511268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.90966289 PAW double counting = 18974.70990292 -18830.42725445 entropy T*S EENTRO = 0.04207045 eigenvalues EBANDS = -2223.40914659 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48128047 eV energy without entropy = -383.52335092 energy(sigma->0) = -383.49530395 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2453486E-01 (-0.1142078E-01) number of electron 184.0000025 magnetization augmentation part 6.1522233 magnetization Broyden mixing: rms(total) = 0.72307E-01 rms(broyden)= 0.72170E-01 rms(prec ) = 0.88485E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2140 2.1372 1.6876 1.0696 1.0696 0.6599 0.6599 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13780.58689140 -Hartree energ DENC = -20055.51519753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.08215206 PAW double counting = 18977.60060138 -18833.28037848 entropy T*S EENTRO = 0.04426843 eigenvalues EBANDS = -2214.21678846 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45674561 eV energy without entropy = -383.50101404 energy(sigma->0) = -383.47150175 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2499677E-01 (-0.2885415E-02) number of electron 184.0000026 magnetization augmentation part 6.1525257 magnetization Broyden mixing: rms(total) = 0.54820E-01 rms(broyden)= 0.54653E-01 rms(prec ) = 0.68391E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1817 2.0135 2.0135 1.0455 1.0455 0.8704 0.8704 0.4128 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13780.58689140 -Hartree energ DENC = -20071.64406371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.33639024 PAW double counting = 18950.00638866 -18805.62284425 entropy T*S EENTRO = 0.04713254 eigenvalues EBANDS = -2198.38334931 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43174884 eV energy without entropy = -383.47888138 energy(sigma->0) = -383.44745969 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.9824381E-02 (-0.1358464E-02) number of electron 184.0000026 magnetization augmentation part 6.1524025 magnetization Broyden mixing: rms(total) = 0.47279E-01 rms(broyden)= 0.47169E-01 rms(prec ) = 0.60337E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2137 2.4128 2.4128 1.1065 1.1065 0.9076 0.6493 0.6493 0.4645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13780.58689140 -Hartree energ DENC = -20081.85856675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.53044213 PAW double counting = 18957.00524023 -18812.60551781 entropy T*S EENTRO = 0.05088693 eigenvalues EBANDS = -2188.37300620 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42192446 eV energy without entropy = -383.47281140 energy(sigma->0) = -383.43888677 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.6083687E-02 (-0.1709802E-02) number of electron 184.0000025 magnetization augmentation part 6.1483094 magnetization Broyden mixing: rms(total) = 0.73801E-01 rms(broyden)= 0.73533E-01 rms(prec ) = 0.84385E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1973 2.6173 2.6173 1.0793 1.0793 0.9257 0.9257 0.7958 0.3676 0.3676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13780.58689140 -Hartree energ DENC = -20097.43367751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.78800806 PAW double counting = 18948.45836706 -18804.02310928 entropy T*S EENTRO = 0.05361953 eigenvalues EBANDS = -2173.08764562 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41584078 eV energy without entropy = -383.46946030 energy(sigma->0) = -383.43371395 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5303004E-02 (-0.7969096E-02) number of electron 184.0000025 magnetization augmentation part 6.1473846 magnetization Broyden mixing: rms(total) = 0.23732E-01 rms(broyden)= 0.23379E-01 rms(prec ) = 0.31257E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1912 2.8496 2.6494 1.1106 1.1106 0.9231 0.9231 0.8156 0.8156 0.3571 0.3571 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13780.58689140 -Hartree energ DENC = -20106.76864054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.91733210 PAW double counting = 18935.92873870 -18791.47963986 entropy T*S EENTRO = 0.05033500 eigenvalues EBANDS = -2163.88726016 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41053777 eV energy without entropy = -383.46087277 energy(sigma->0) = -383.42731611 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.6066174E-02 (-0.5412759E-03) number of electron 184.0000025 magnetization augmentation part 6.1463553 magnetization Broyden mixing: rms(total) = 0.16696E-01 rms(broyden)= 0.16664E-01 rms(prec ) = 0.22644E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2004 3.0118 2.5860 1.1841 1.1841 1.0482 1.0482 0.8178 0.8178 0.7988 0.3541 0.3541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13780.58689140 -Hartree energ DENC = -20113.84395244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.98504284 PAW double counting = 18921.04725044 -18776.58919388 entropy T*S EENTRO = 0.04929572 eigenvalues EBANDS = -2156.89364361 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41660395 eV energy without entropy = -383.46589966 energy(sigma->0) = -383.43303585 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.6916830E-02 (-0.7785339E-03) number of electron 184.0000025 magnetization augmentation part 6.1466421 magnetization Broyden mixing: rms(total) = 0.16193E-01 rms(broyden)= 0.16157E-01 rms(prec ) = 0.21176E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2282 3.7184 2.4667 1.3225 1.2493 1.2493 0.9984 0.9984 0.7239 0.7239 0.5826 0.3526 0.3526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13780.58689140 -Hartree energ DENC = -20118.24442326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.01727657 PAW double counting = 18914.68284387 -18770.22045530 entropy T*S EENTRO = 0.05092484 eigenvalues EBANDS = -2152.53828450 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42352078 eV energy without entropy = -383.47444561 energy(sigma->0) = -383.44049572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.8944426E-02 (-0.2632896E-03) number of electron 184.0000025 magnetization augmentation part 6.1461219 magnetization Broyden mixing: rms(total) = 0.10943E-01 rms(broyden)= 0.10921E-01 rms(prec ) = 0.13626E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2572 4.1013 2.5081 1.8231 0.9375 0.9375 1.0945 1.0945 0.9382 0.9382 0.6869 0.5820 0.3510 0.3510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13780.58689140 -Hartree energ DENC = -20126.80837867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09011193 PAW double counting = 18903.44998355 -18758.98246822 entropy T*S EENTRO = 0.05013372 eigenvalues EBANDS = -2144.06044450 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43246520 eV energy without entropy = -383.48259892 energy(sigma->0) = -383.44917644 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6915173E-02 (-0.2482494E-03) number of electron 184.0000025 magnetization augmentation part 6.1454292 magnetization Broyden mixing: rms(total) = 0.13750E-01 rms(broyden)= 0.13704E-01 rms(prec ) = 0.16132E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2781 4.4699 2.4883 1.8262 1.3280 1.1642 1.1642 0.8988 0.8988 0.8815 0.8815 0.5950 0.5950 0.3513 0.3513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13780.58689140 -Hartree energ DENC = -20130.64717255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10970662 PAW double counting = 18898.32515459 -18753.85727352 entropy T*S EENTRO = 0.04893238 eigenvalues EBANDS = -2140.24732489 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43938038 eV energy without entropy = -383.48831275 energy(sigma->0) = -383.45569117 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.8433829E-02 (-0.2198698E-03) number of electron 184.0000025 magnetization augmentation part 6.1456582 magnetization Broyden mixing: rms(total) = 0.87579E-02 rms(broyden)= 0.87010E-02 rms(prec ) = 0.10147E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3862 5.7842 2.5696 2.5073 1.2867 1.2867 1.1967 0.9362 0.9362 0.9243 0.7433 0.7433 0.5884 0.5884 0.3509 0.3509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13780.58689140 -Hartree energ DENC = -20133.43317922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11193170 PAW double counting = 18900.63945671 -18756.17057523 entropy T*S EENTRO = 0.05023363 eigenvalues EBANDS = -2137.47427879 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44781420 eV energy without entropy = -383.49804783 energy(sigma->0) = -383.46455875 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5912017E-02 (-0.6513451E-04) number of electron 184.0000025 magnetization augmentation part 6.1453289 magnetization Broyden mixing: rms(total) = 0.45686E-02 rms(broyden)= 0.45587E-02 rms(prec ) = 0.54149E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4280 6.3244 2.9305 2.4350 1.3892 1.3892 1.2061 1.0209 1.0209 0.8964 0.8964 0.7275 0.7275 0.5906 0.5906 0.3510 0.3510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13780.58689140 -Hartree energ DENC = -20136.16632697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12068510 PAW double counting = 18901.40901080 -18756.93983657 entropy T*S EENTRO = 0.04998034 eigenvalues EBANDS = -2134.75583592 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45372622 eV energy without entropy = -383.50370657 energy(sigma->0) = -383.47038634 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4278469E-02 (-0.2704198E-04) number of electron 184.0000025 magnetization augmentation part 6.1455282 magnetization Broyden mixing: rms(total) = 0.50257E-02 rms(broyden)= 0.50226E-02 rms(prec ) = 0.57067E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4465 6.6253 3.1338 2.4425 1.5323 1.5323 1.2444 1.0877 1.0877 0.9347 0.9347 0.7294 0.7182 0.7182 0.5833 0.5833 0.3509 0.3509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13780.58689140 -Hartree energ DENC = -20136.85461166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11409241 PAW double counting = 18903.03832423 -18758.56910898 entropy T*S EENTRO = 0.04995910 eigenvalues EBANDS = -2134.06525679 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45800469 eV energy without entropy = -383.50796379 energy(sigma->0) = -383.47465772 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3242273E-02 (-0.1643287E-04) number of electron 184.0000025 magnetization augmentation part 6.1455068 magnetization Broyden mixing: rms(total) = 0.24170E-02 rms(broyden)= 0.24047E-02 rms(prec ) = 0.27990E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4551 6.9833 3.2712 2.3683 1.6744 1.6744 1.2776 1.0905 1.0905 0.9345 0.9345 0.7994 0.7994 0.7052 0.7052 0.5905 0.5905 0.3509 0.3509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13780.58689140 -Hartree energ DENC = -20137.24690714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10904359 PAW double counting = 18905.68235713 -18761.21290289 entropy T*S EENTRO = 0.04990774 eigenvalues EBANDS = -2133.67134240 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46124696 eV energy without entropy = -383.51115471 energy(sigma->0) = -383.47788288 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1533030E-02 (-0.5339429E-05) number of electron 184.0000025 magnetization augmentation part 6.1454651 magnetization Broyden mixing: rms(total) = 0.13819E-02 rms(broyden)= 0.13766E-02 rms(prec ) = 0.16686E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5118 7.3872 3.6441 2.2977 2.2977 1.6387 1.2665 1.1306 1.1306 1.0232 1.0232 0.8796 0.8796 0.7912 0.7301 0.7301 0.5864 0.5864 0.3509 0.3509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13780.58689140 -Hartree energ DENC = -20137.42779141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10610586 PAW double counting = 18906.04983940 -18761.58007628 entropy T*S EENTRO = 0.04981499 eigenvalues EBANDS = -2133.48926954 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46277999 eV energy without entropy = -383.51259499 energy(sigma->0) = -383.47938499 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1847926E-02 (-0.1122369E-04) number of electron 184.0000025 magnetization augmentation part 6.1453750 magnetization Broyden mixing: rms(total) = 0.93377E-03 rms(broyden)= 0.93234E-03 rms(prec ) = 0.11115E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5421 7.7615 4.2041 2.4733 2.4733 1.3961 1.3961 1.0542 1.0542 1.1014 1.1014 1.0209 0.8490 0.8490 0.7855 0.7234 0.7234 0.5865 0.5865 0.3509 0.3509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13780.58689140 -Hartree energ DENC = -20137.57354730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10248474 PAW double counting = 18907.44837664 -18762.97852921 entropy T*S EENTRO = 0.04977989 eigenvalues EBANDS = -2133.34178968 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46462792 eV energy without entropy = -383.51440781 energy(sigma->0) = -383.48122122 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.5174937E-03 (-0.1479752E-05) number of electron 184.0000025 magnetization augmentation part 6.1453118 magnetization Broyden mixing: rms(total) = 0.13205E-02 rms(broyden)= 0.13178E-02 rms(prec ) = 0.14822E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5571 8.0343 4.3300 2.5610 2.5610 1.4231 1.4231 1.1656 1.1656 1.1535 1.1535 1.0798 0.9030 0.9030 0.7431 0.7431 0.7399 0.7399 0.5871 0.5871 0.3509 0.3509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13780.58689140 -Hartree energ DENC = -20137.62762259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10126277 PAW double counting = 18907.76310110 -18763.29328717 entropy T*S EENTRO = 0.04982403 eigenvalues EBANDS = -2133.28702054 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46514541 eV energy without entropy = -383.51496945 energy(sigma->0) = -383.48175342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3663549E-03 (-0.1418250E-05) number of electron 184.0000025 magnetization augmentation part 6.1453431 magnetization Broyden mixing: rms(total) = 0.10350E-02 rms(broyden)= 0.10347E-02 rms(prec ) = 0.11632E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6003 8.2123 5.0335 2.6162 2.6162 1.6794 1.6794 1.1260 1.1260 1.1767 1.0916 1.0916 0.9828 0.9828 0.8439 0.8439 0.7799 0.7245 0.7245 0.5870 0.5870 0.3509 0.3509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13780.58689140 -Hartree energ DENC = -20137.66038971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10097181 PAW double counting = 18907.26373662 -18762.79385803 entropy T*S EENTRO = 0.04982953 eigenvalues EBANDS = -2133.25439898 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46551177 eV energy without entropy = -383.51534130 energy(sigma->0) = -383.48212161 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2568766E-03 (-0.1077679E-05) number of electron 184.0000025 magnetization augmentation part 6.1453432 magnetization Broyden mixing: rms(total) = 0.46998E-03 rms(broyden)= 0.46457E-03 rms(prec ) = 0.53760E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6027 8.3824 5.1335 2.7171 2.7171 1.6617 1.6617 1.1448 1.1448 1.2866 1.2866 0.9848 0.9848 1.0445 0.8319 0.8319 0.8612 0.8612 0.7245 0.7245 0.5869 0.5869 0.3509 0.3509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13780.58689140 -Hartree energ DENC = -20137.67836977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10082364 PAW double counting = 18907.30116663 -18762.83150085 entropy T*S EENTRO = 0.04987915 eigenvalues EBANDS = -2133.23636444 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46576865 eV energy without entropy = -383.51564780 energy(sigma->0) = -383.48239503 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1052586E-03 (-0.3218558E-06) number of electron 184.0000025 magnetization augmentation part 6.1453280 magnetization Broyden mixing: rms(total) = 0.26903E-03 rms(broyden)= 0.26847E-03 rms(prec ) = 0.31210E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6346 8.4566 5.5591 2.8561 2.5429 2.0096 2.0096 1.3356 1.3356 1.1126 1.1126 1.1679 1.0399 1.0399 0.8970 0.8970 0.8674 0.8674 0.8004 0.7243 0.7243 0.5869 0.5869 0.3509 0.3509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13780.58689140 -Hartree energ DENC = -20137.70071881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10086023 PAW double counting = 18906.87838376 -18762.40873466 entropy T*S EENTRO = 0.04985747 eigenvalues EBANDS = -2133.21411889 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46587390 eV energy without entropy = -383.51573137 energy(sigma->0) = -383.48249306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.7287524E-04 (-0.2268062E-06) number of electron 184.0000025 magnetization augmentation part 6.1453265 magnetization Broyden mixing: rms(total) = 0.16626E-03 rms(broyden)= 0.16576E-03 rms(prec ) = 0.19264E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6501 8.5407 5.8764 3.2836 2.5488 2.0902 2.0902 1.3745 1.3745 1.1013 1.1013 1.2577 0.9177 0.9177 0.9891 0.9625 0.9625 0.8503 0.8503 0.8412 0.7230 0.7230 0.5869 0.5869 0.3509 0.3509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13780.58689140 -Hartree energ DENC = -20137.71285193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10081065 PAW double counting = 18906.80793674 -18762.33832213 entropy T*S EENTRO = 0.04984526 eigenvalues EBANDS = -2133.20196235 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46594678 eV energy without entropy = -383.51579204 energy(sigma->0) = -383.48256186 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.4705143E-04 (-0.1368015E-06) number of electron 184.0000025 magnetization augmentation part 6.1453270 magnetization Broyden mixing: rms(total) = 0.12210E-03 rms(broyden)= 0.12195E-03 rms(prec ) = 0.13661E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6723 8.6332 6.0852 3.5546 2.4293 2.4293 1.8286 1.8286 1.1409 1.1409 1.3336 1.2015 1.2015 1.0584 1.0584 0.9336 0.9336 0.8522 0.8522 0.8305 0.8305 0.7236 0.7236 0.5869 0.5869 0.3509 0.3509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13780.58689140 -Hartree energ DENC = -20137.72985580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10097712 PAW double counting = 18906.62104007 -18762.15142310 entropy T*S EENTRO = 0.04984351 eigenvalues EBANDS = -2133.18517263 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46599383 eV energy without entropy = -383.51583735 energy(sigma->0) = -383.48260834 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1726018E-04 (-0.8066443E-07) number of electron 184.0000025 magnetization augmentation part 6.1453292 magnetization Broyden mixing: rms(total) = 0.96548E-04 rms(broyden)= 0.96333E-04 rms(prec ) = 0.10992E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6894 8.6807 6.2239 3.8383 2.4953 2.4953 2.0946 2.0946 1.1167 1.1167 1.2954 1.2954 1.3312 0.3509 0.3509 0.9681 0.9681 1.0245 1.0245 0.5869 0.5869 0.8590 0.8590 0.8543 0.8543 0.7244 0.7244 0.7999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13780.58689140 -Hartree energ DENC = -20137.73446927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10103745 PAW double counting = 18906.63972609 -18762.17009876 entropy T*S EENTRO = 0.04985111 eigenvalues EBANDS = -2133.18065471 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46601109 eV energy without entropy = -383.51586220 energy(sigma->0) = -383.48262813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.1525379E-04 (-0.5934236E-07) number of electron 184.0000025 magnetization augmentation part 6.1453316 magnetization Broyden mixing: rms(total) = 0.99389E-04 rms(broyden)= 0.99256E-04 rms(prec ) = 0.10616E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7055 8.8272 6.6440 4.4365 2.6817 2.5622 1.6519 1.6519 1.5485 1.5485 1.1491 1.1491 1.2384 1.1098 1.1098 0.3509 0.3509 0.5869 0.5869 1.0119 1.0119 0.8917 0.8917 0.8716 0.8716 0.7242 0.7242 0.8009 0.7685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13780.58689140 -Hartree energ DENC = -20137.74092610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10104000 PAW double counting = 18906.66808400 -18762.19843018 entropy T*S EENTRO = 0.04984341 eigenvalues EBANDS = -2133.17423447 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46602634 eV energy without entropy = -383.51586976 energy(sigma->0) = -383.48264081 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.4516185E-05 (-0.2413350E-07) number of electron 184.0000025 magnetization augmentation part 6.1453316 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13780.58689140 -Hartree energ DENC = -20137.74240343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10103114 PAW double counting = 18906.67450940 -18762.20485398 entropy T*S EENTRO = 0.04984235 eigenvalues EBANDS = -2133.17275334 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46603086 eV energy without entropy = -383.51587321 energy(sigma->0) = -383.48264498 -------------------------------------------------------------------------------------------------------- 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 -57.5903 2 -57.3840 3 -57.9840 4 -57.6452 5 -57.6192 6 -58.0345 7 -93.0582 8 -93.5127 9 -93.0383 10 -92.7745 11 -92.7806 12 -93.2353 13 -93.5657 14 -93.1640 15 -92.8277 16 -92.8123 17 -79.3577 18 -79.6966 19 -80.4669 20 -80.2651 21 -79.5147 22 -79.8016 23 -80.4805 24 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-64.43984 0.13531 -0.18331 -1.74304 augment 11.10382 10.08633 10.06983 -0.24390 1.47810 -0.01711 Kinetic 2747.61966 2739.05755 2721.98654 -6.60558 21.26627 4.10709 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.8486445 -11.3395387 -10.9536581 0.1241586 0.2614743 0.2680906 in kB -2.1092922 -2.0186613 -1.9499670 0.0221027 0.0465476 0.0477254 external PRESSURE = -2.0259735 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 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0.171E-12 -.284E-13 0.000E+00 -.453E+02 0.633E+02 0.321E+02 0.206E-02 -.379E-02 0.164E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.07902 10.59219 4.57237 0.155738 -0.101624 0.020367 7.62803 7.96979 3.85906 -0.024686 -0.057712 0.010411 3.72062 9.16189 3.10467 -0.006324 -0.005596 -0.001399 19.73034 12.75298 7.60398 0.025637 -0.003820 0.037133 16.82532 11.57307 7.64324 0.031758 0.013211 -0.036604 18.22935 15.48815 7.59683 -0.066277 -0.002084 -0.051761 7.68644 9.83155 3.95140 0.163495 -0.048345 -0.036056 4.67943 10.74627 3.36198 0.060002 -0.075011 0.091981 10.44594 10.83039 5.09494 -0.066237 -0.290252 0.064681 13.12397 9.53059 5.11849 -0.105022 0.127330 0.024877 10.87904 8.48467 6.96220 -0.065737 0.062111 -0.022107 18.54841 11.46337 6.90320 0.094592 -0.060161 -0.041169 19.66063 14.47806 6.92032 -0.012189 0.120750 -0.012958 19.46752 8.41389 6.85222 0.011817 0.023453 -0.018517 17.50316 6.39138 5.78236 0.066642 0.085186 -0.124022 17.35228 7.27820 8.69795 -0.018368 -0.052785 0.216680 8.04968 10.45864 2.46673 -0.050280 0.133625 -0.129292 8.91677 10.21935 4.98985 -0.101201 0.096001 0.023861 5.40535 11.25012 1.94092 -0.137114 0.161547 -0.134342 3.63529 11.95889 3.81098 -0.483903 0.056300 0.122536 18.49231 11.61821 5.25296 -0.132796 -0.107937 0.140443 19.17706 9.97994 7.27736 -0.105062 -0.035086 -0.049676 19.61598 14.23653 5.25992 -0.184803 0.059007 0.057647 21.06394 15.34198 7.15384 0.123724 -0.094812 -0.067340 11.49586 9.58515 5.73485 -0.081447 -0.088543 0.054275 9.97991 9.22219 8.24113 0.268315 0.122721 0.167965 13.79147 11.11707 5.22418 0.312698 0.030654 -0.761611 18.09679 7.37481 7.10996 0.036930 0.011906 -0.061251 18.39760 7.66160 10.01690 -0.067760 0.285815 -0.044054 18.54140 5.13608 5.20777 -0.103196 -0.283041 0.349738 5.72563 10.01912 5.44586 0.003130 0.046540 0.066539 6.32701 11.61034 4.92299 -0.056016 -0.025912 0.020121 7.30865 10.91473 2.00794 0.107824 -0.148638 0.145003 7.47099 7.49551 4.83648 -0.040773 0.026096 0.113572 8.57603 7.57600 3.46437 0.021490 0.042815 -0.064809 6.82274 7.63812 3.18994 -0.045554 -0.055710 -0.075436 2.92837 9.30149 2.35210 0.007855 -0.032806 0.014654 3.24892 8.82093 4.04024 -0.001056 -0.007014 -0.023586 4.38273 8.35639 2.75314 -0.020712 -0.009500 -0.006314 4.84387 11.73891 1.31430 0.086912 -0.060674 0.048111 2.76570 11.70488 4.17782 0.367033 0.100672 -0.172512 10.93890 11.23953 3.76549 0.104398 0.063677 -0.219372 10.39761 11.99376 6.00662 -0.045586 0.177860 0.144236 13.82383 8.46860 5.88559 0.100465 -0.116478 0.110975 13.17302 9.18709 3.67158 0.020541 0.012651 -0.107149 9.93865 7.50751 6.34874 -0.011608 -0.042033 -0.034750 12.06275 7.79210 7.54381 -0.013135 0.023655 0.026635 9.03659 9.55316 8.06844 -0.155496 -0.011208 -0.085469 10.44649 9.85557 8.89401 -0.030185 -0.128203 -0.098242 14.47228 11.42773 4.52220 -0.241995 -0.157821 0.164121 13.97939 11.57864 6.09749 0.011071 0.149891 0.531249 19.62342 12.77764 8.70110 -0.019939 0.046872 0.030494 20.75775 12.39799 7.40763 -0.014745 -0.080048 -0.023779 18.84671 12.46342 4.91092 0.065944 0.063110 0.018476 16.80061 11.39328 8.72941 0.099118 -0.023281 -0.033289 16.16426 10.83174 7.17020 0.022121 -0.057484 -0.026759 16.37891 12.56315 7.46554 0.030368 0.057934 -0.030159 18.20183 16.49893 7.15772 0.008102 -0.036348 0.026533 18.29764 15.59680 8.69458 0.046383 -0.014596 -0.118769 17.26074 15.00980 7.38442 0.009396 -0.002857 -0.015385 19.79774 15.00451 4.69293 0.005941 -0.051285 0.045163 21.09034 16.01322 7.84759 -0.025636 0.090736 0.129766 19.80373 8.30951 5.39518 0.012535 0.021862 0.070190 20.64386 7.99100 7.67665 -0.090129 0.025931 -0.054532 16.24656 5.76328 6.26792 -0.052507 -0.031718 0.057420 17.25934 7.24099 4.58232 0.003420 0.035183 0.027478 16.21343 8.24540 8.80466 0.054934 -0.053361 -0.017665 16.86117 5.87306 8.86921 0.034818 0.097315 -0.019115 18.59469 8.64629 10.21222 -0.046973 -0.219032 -0.025515 19.21986 7.09808 10.21366 0.037803 -0.055345 -0.008462 19.26445 5.34723 4.53244 0.171134 0.040397 -0.148644 18.81421 4.35363 5.80913 -0.059639 0.215344 -0.171460 ----------------------------------------------------------------------------------- total drift: 0.001206 -0.018711 -0.010170 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4660308608 eV energy without entropy= -383.5158732106 energy(sigma->0) = -383.48264498 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.494 0.013 2.179 2 0.673 1.508 0.017 2.198 3 0.672 1.505 0.017 2.193 4 0.672 1.494 0.013 2.179 5 0.672 1.501 0.017 2.190 6 0.671 1.500 0.017 2.188 7 0.667 0.959 0.334 1.960 8 0.673 0.964 0.322 1.960 9 0.679 0.968 0.268 1.915 10 0.679 0.990 0.241 1.910 11 0.679 0.980 0.233 1.893 12 0.664 0.952 0.329 1.945 13 0.672 0.958 0.318 1.948 14 0.672 0.960 0.271 1.903 15 0.679 0.982 0.236 1.897 16 0.679 0.976 0.235 1.890 17 1.243 2.950 0.010 4.203 18 1.235 2.971 0.005 4.211 19 1.242 2.951 0.010 4.204 20 1.245 2.942 0.010 4.197 21 1.243 2.949 0.010 4.202 22 1.235 2.972 0.005 4.211 23 1.242 2.949 0.010 4.201 24 1.244 2.948 0.010 4.203 25 0.974 2.194 0.006 3.174 26 0.965 2.230 0.014 3.209 27 0.964 2.239 0.014 3.216 28 0.975 2.195 0.006 3.175 29 0.963 2.233 0.014 3.210 30 0.963 2.234 0.014 3.211 31 0.160 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 33 0.147 0.006 0.000 0.153 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.163 0.002 0.000 0.165 37 0.161 0.002 0.000 0.163 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.153 0.006 0.000 0.159 41 0.152 0.006 0.000 0.158 42 0.153 0.001 0.000 0.154 43 0.154 0.001 0.000 0.154 44 0.153 0.001 0.000 0.153 45 0.152 0.001 0.000 0.153 46 0.152 0.001 0.000 0.153 47 0.151 0.001 0.000 0.152 48 0.162 0.004 0.000 0.166 49 0.160 0.004 0.000 0.164 50 0.158 0.004 0.000 0.162 51 0.164 0.004 0.000 0.169 52 0.160 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.149 0.006 0.000 0.155 55 0.161 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.165 58 0.161 0.002 0.000 0.163 59 0.160 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.156 0.006 0.000 0.162 63 0.151 0.001 0.000 0.152 64 0.152 0.001 0.000 0.152 65 0.152 0.001 0.000 0.153 66 0.151 0.001 0.000 0.152 67 0.151 0.001 0.000 0.152 68 0.151 0.001 0.000 0.152 69 0.160 0.004 0.000 0.164 70 0.162 0.004 0.000 0.166 71 0.162 0.004 0.000 0.167 72 0.159 0.004 0.000 0.164 -------------------------------------------------- tot 33.10 55.76 3.03 91.89 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): 693.836 User time (sec): 621.306 System time (sec): 72.530 Elapsed time (sec): 696.798 Maximum memory used (kb): 1307260. Average memory used (kb): N/A Minor page faults: 380398 Major page faults: 0 Voluntary context switches: 12551