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 00:42:45 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.370 0.576 0.412- 31 1.10 32 1.11 8 1.87 7 1.88 2 0.365 0.464 0.557- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.460 0.503 0.393- 37 1.08 39 1.09 38 1.09 8 1.87 4 0.622 0.617 0.351- 52 1.10 53 1.10 12 1.85 13 1.86 5 0.589 0.522 0.504- 55 1.10 57 1.10 56 1.10 12 1.86 6 0.634 0.722 0.505- 60 1.10 59 1.10 58 1.10 13 1.87 7 0.346 0.549 0.522- 17 1.65 18 1.66 2 1.87 1 1.88 8 0.432 0.585 0.407- 20 1.68 19 1.70 3 1.87 1 1.87 9 0.241 0.552 0.557- 43 1.49 42 1.50 18 1.63 25 1.75 10 0.199 0.465 0.698- 45 1.49 44 1.49 27 1.73 25 1.75 11 0.222 0.406 0.516- 46 1.49 47 1.49 26 1.72 25 1.76 12 0.580 0.554 0.389- 22 1.63 21 1.65 4 1.85 5 1.86 13 0.616 0.705 0.388- 24 1.66 23 1.69 4 1.86 6 1.87 14 0.572 0.429 0.249- 64 1.49 63 1.49 22 1.65 28 1.73 15 0.541 0.295 0.315- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.640 0.326 0.317- 68 1.49 67 1.50 29 1.72 28 1.76 17 0.359 0.606 0.598- 33 0.98 7 1.65 18 0.291 0.547 0.515- 9 1.63 7 1.66 19 0.444 0.622 0.506- 40 0.97 8 1.70 20 0.443 0.639 0.325- 41 0.97 8 1.68 21 0.533 0.596 0.383- 54 0.98 12 1.65 22 0.579 0.490 0.321- 12 1.63 14 1.65 23 0.561 0.720 0.376- 61 0.97 13 1.69 24 0.643 0.755 0.318- 62 0.97 13 1.66 25 0.221 0.474 0.591- 9 1.75 10 1.75 11 1.76 26 0.216 0.427 0.405- 49 1.02 48 1.02 11 1.72 27 0.148 0.504 0.718- 51 1.02 50 1.02 10 1.73 28 0.585 0.351 0.292- 14 1.73 16 1.76 15 1.76 29 0.681 0.372 0.266- 69 1.02 70 1.02 16 1.72 30 0.517 0.252 0.228- 71 1.02 72 1.02 15 1.72 31 0.360 0.540 0.359- 1 1.10 32 0.354 0.624 0.395- 1 1.11 33 0.389 0.624 0.589- 17 0.98 34 0.357 0.425 0.508- 2 1.10 35 0.349 0.450 0.621- 2 1.10 36 0.402 0.463 0.567- 2 1.10 37 0.495 0.513 0.390- 3 1.08 38 0.452 0.481 0.329- 3 1.09 39 0.455 0.469 0.449- 3 1.09 40 0.475 0.635 0.513- 19 0.97 41 0.475 0.639 0.311- 20 0.97 42 0.239 0.596 0.637- 9 1.50 43 0.212 0.580 0.485- 9 1.49 44 0.192 0.392 0.713- 10 1.49 45 0.230 0.495 0.764- 10 1.49 46 0.265 0.370 0.522- 11 1.49 47 0.184 0.361 0.542- 11 1.49 48 0.243 0.442 0.369- 26 1.02 49 0.188 0.451 0.383- 26 1.02 50 0.148 0.554 0.733- 27 1.02 51 0.120 0.491 0.685- 27 1.02 52 0.655 0.599 0.370- 4 1.10 53 0.620 0.618 0.278- 4 1.10 54 0.533 0.644 0.379- 21 0.98 55 0.621 0.496 0.506- 5 1.10 56 0.563 0.487 0.524- 5 1.10 57 0.590 0.563 0.553- 5 1.10 58 0.628 0.775 0.523- 6 1.10 59 0.669 0.711 0.514- 6 1.10 60 0.615 0.692 0.553- 6 1.10 61 0.550 0.766 0.373- 23 0.97 62 0.661 0.790 0.343- 24 0.97 63 0.525 0.428 0.220- 14 1.49 64 0.602 0.446 0.171- 14 1.49 65 0.561 0.244 0.376- 15 1.49 66 0.505 0.333 0.358- 15 1.49 67 0.649 0.332 0.414- 16 1.50 68 0.643 0.255 0.289- 16 1.49 69 0.694 0.413 0.296- 29 1.02 70 0.684 0.375 0.198- 29 1.02 71 0.495 0.275 0.187- 30 1.02 72 0.535 0.217 0.194- 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) 0.369644780 0.575812300 0.411709350 0.365193390 0.463867160 0.557084360 0.460099500 0.502926250 0.392902440 0.621763280 0.617112760 0.351181070 0.589238030 0.522441350 0.503770480 0.633716830 0.722477340 0.505033260 0.346443900 0.549137860 0.522301970 0.431544800 0.585090360 0.407243800 0.241000860 0.551895660 0.556550920 0.198767130 0.465469260 0.698264990 0.221796450 0.406098740 0.515698430 0.580253110 0.554450630 0.388815520 0.615715910 0.705380610 0.387859880 0.572441530 0.429473510 0.248660770 0.541387690 0.295271800 0.315357790 0.639637870 0.326127450 0.316877090 0.359440940 0.605789370 0.598363140 0.291217300 0.547387770 0.515398310 0.443885610 0.621992930 0.506020540 0.443363130 0.638984880 0.324641240 0.532550870 0.595521760 0.383251590 0.578940330 0.490237000 0.321469660 0.560658430 0.720433580 0.376349470 0.643390540 0.754730430 0.318013210 0.221221010 0.473711860 0.590825640 0.215689160 0.427419910 0.405326570 0.148303710 0.504471990 0.718385870 0.584934990 0.351454960 0.291670410 0.680622300 0.372303480 0.265849380 0.517456610 0.252037530 0.228223570 0.359639800 0.540016980 0.359432800 0.353952220 0.624139540 0.394662930 0.389304380 0.624205450 0.588676970 0.356545770 0.425300950 0.507730940 0.349487310 0.450051580 0.620799300 0.401547470 0.462653150 0.566948120 0.495338870 0.512564460 0.389822570 0.451887260 0.480616940 0.328638930 0.454988080 0.468772710 0.448504130 0.474811160 0.635476700 0.512782420 0.475032540 0.639327940 0.310752940 0.239187360 0.596062980 0.636881310 0.212028100 0.579992510 0.485002830 0.192072280 0.392389120 0.712521410 0.230309250 0.494666870 0.764259290 0.265053930 0.369543920 0.521544700 0.184191540 0.361434140 0.542300440 0.242714130 0.441927570 0.369223410 0.187687060 0.450682560 0.383095620 0.147563920 0.554082150 0.733400970 0.120293250 0.490734250 0.684831530 0.654846290 0.598719390 0.369952220 0.620492810 0.617698590 0.277641940 0.532851770 0.644218190 0.378894390 0.621274680 0.495926100 0.506428810 0.563026440 0.487005760 0.523863920 0.590084480 0.563030410 0.553254200 0.628474880 0.775242810 0.523214030 0.669307950 0.711062330 0.514391060 0.614763630 0.691913570 0.552816250 0.550264930 0.766257410 0.373385280 0.661254130 0.790498780 0.343034640 0.524829080 0.427653770 0.219963370 0.601718470 0.445672040 0.171308940 0.561343910 0.244457760 0.376367380 0.504567060 0.333235430 0.358498560 0.648855580 0.332224100 0.414495450 0.643365210 0.254689740 0.288854790 0.693869890 0.413112810 0.296152440 0.683586930 0.375284110 0.198450980 0.495285090 0.275306680 0.187334590 0.534903490 0.216573490 0.194334070 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) 0.36964478 0.57581230 0.41170935 0.36519339 0.46386716 0.55708436 0.46009950 0.50292625 0.39290244 0.62176328 0.61711276 0.35118107 0.58923803 0.52244135 0.50377048 0.63371683 0.72247734 0.50503326 0.34644390 0.54913786 0.52230197 0.43154480 0.58509036 0.40724380 0.24100086 0.55189566 0.55655092 0.19876713 0.46546926 0.69826499 0.22179645 0.40609874 0.51569843 0.58025311 0.55445063 0.38881552 0.61571591 0.70538061 0.38785988 0.57244153 0.42947351 0.24866077 0.54138769 0.29527180 0.31535779 0.63963787 0.32612745 0.31687709 0.35944094 0.60578937 0.59836314 0.29121730 0.54738777 0.51539831 0.44388561 0.62199293 0.50602054 0.44336313 0.63898488 0.32464124 0.53255087 0.59552176 0.38325159 0.57894033 0.49023700 0.32146966 0.56065843 0.72043358 0.37634947 0.64339054 0.75473043 0.31801321 0.22122101 0.47371186 0.59082564 0.21568916 0.42741991 0.40532657 0.14830371 0.50447199 0.71838587 0.58493499 0.35145496 0.29167041 0.68062230 0.37230348 0.26584938 0.51745661 0.25203753 0.22822357 0.35963980 0.54001698 0.35943280 0.35395222 0.62413954 0.39466293 0.38930438 0.62420545 0.58867697 0.35654577 0.42530095 0.50773094 0.34948731 0.45005158 0.62079930 0.40154747 0.46265315 0.56694812 0.49533887 0.51256446 0.38982257 0.45188726 0.48061694 0.32863893 0.45498808 0.46877271 0.44850413 0.47481116 0.63547670 0.51278242 0.47503254 0.63932794 0.31075294 0.23918736 0.59606298 0.63688131 0.21202810 0.57999251 0.48500283 0.19207228 0.39238912 0.71252141 0.23030925 0.49466687 0.76425929 0.26505393 0.36954392 0.52154470 0.18419154 0.36143414 0.54230044 0.24271413 0.44192757 0.36922341 0.18768706 0.45068256 0.38309562 0.14756392 0.55408215 0.73340097 0.12029325 0.49073425 0.68483153 0.65484629 0.59871939 0.36995222 0.62049281 0.61769859 0.27764194 0.53285177 0.64421819 0.37889439 0.62127468 0.49592610 0.50642881 0.56302644 0.48700576 0.52386392 0.59008448 0.56303041 0.55325420 0.62847488 0.77524281 0.52321403 0.66930795 0.71106233 0.51439106 0.61476363 0.69191357 0.55281625 0.55026493 0.76625741 0.37338528 0.66125413 0.79049878 0.34303464 0.52482908 0.42765377 0.21996337 0.60171847 0.44567204 0.17130894 0.56134391 0.24445776 0.37636738 0.50456706 0.33323543 0.35849856 0.64885558 0.33222410 0.41449545 0.64336521 0.25468974 0.28885479 0.69386989 0.41311281 0.29615244 0.68358693 0.37528411 0.19845098 0.49528509 0.27530668 0.18733459 0.53490349 0.21657349 0.19433407 position of ions in cartesian coordinates (Angst): 11.08934340 11.51624600 6.17564025 10.95580170 9.27734320 8.35626540 13.80298500 10.05852500 5.89353660 18.65289840 12.34225520 5.26771605 17.67714090 10.44882700 7.55655720 19.01150490 14.44954680 7.57549890 10.39331700 10.98275720 7.83452955 12.94634400 11.70180720 6.10865700 7.23002580 11.03791320 8.34826380 5.96301390 9.30938520 10.47397485 6.65389350 8.12197480 7.73547645 17.40759330 11.08901260 5.83223280 18.47147730 14.10761220 5.81789820 17.17324590 8.58947020 3.72991155 16.24163070 5.90543600 4.73036685 19.18913610 6.52254900 4.75315635 10.78322820 12.11578740 8.97544710 8.73651900 10.94775540 7.73097465 13.31656830 12.43985860 7.59030810 13.30089390 12.77969760 4.86961860 15.97652610 11.91043520 5.74877385 17.36820990 9.80474000 4.82204490 16.81975290 14.40867160 5.64524205 19.30171620 15.09460860 4.77019815 6.63663030 9.47423720 8.86238460 6.47067480 8.54839820 6.07989855 4.44911130 10.08943980 10.77578805 17.54804970 7.02909920 4.37505615 20.41866900 7.44606960 3.98774070 15.52369830 5.04075060 3.42335355 10.78919400 10.80033960 5.39149200 10.61856660 12.48279080 5.91994395 11.67913140 12.48410900 8.83015455 10.69637310 8.50601900 7.61596410 10.48461930 9.00103160 9.31198950 12.04642410 9.25306300 8.50422180 14.86016610 10.25128920 5.84733855 13.55661780 9.61233880 4.92958395 13.64964240 9.37545420 6.72756195 14.24433480 12.70953400 7.69173630 14.25097620 12.78655880 4.66129410 7.17562080 11.92125960 9.55321965 6.36084300 11.59985020 7.27504245 5.76216840 7.84778240 10.68782115 6.90927750 9.89333740 11.46388935 7.95161790 7.39087840 7.82317050 5.52574620 7.22868280 8.13450660 7.28142390 8.83855140 5.53835115 5.63061180 9.01365120 5.74643430 4.42691760 11.08164300 11.00101455 3.60879750 9.81468500 10.27247295 19.64538870 11.97438780 5.54928330 18.61478430 12.35397180 4.16462910 15.98555310 12.88436380 5.68341585 18.63824040 9.91852200 7.59643215 16.89079320 9.74011520 7.85795880 17.70253440 11.26060820 8.29881300 18.85424640 15.50485620 7.84821045 20.07923850 14.22124660 7.71586590 18.44290890 13.83827140 8.29224375 16.50794790 15.32514820 5.60077920 19.83762390 15.80997560 5.14551960 15.74487240 8.55307540 3.29945055 18.05155410 8.91344080 2.56963410 16.84031730 4.88915520 5.64551070 15.13701180 6.66470860 5.37747840 19.46566740 6.64448200 6.21743175 19.30095630 5.09379480 4.33282185 20.81609670 8.26225620 4.44228660 20.50760790 7.50568220 2.97676470 14.85855270 5.50613360 2.81001885 16.04710470 4.33146980 2.91501105 -------------------------------------------------------------------------------------------------------- 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 1508465. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7987. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2394 Maximum index for augmentation-charges 4250 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 306 total energy-change (2. order) : 0.1630941E+04 (-0.4228638E+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 = 16509.39936134 -Hartree energ DENC = -22022.67903166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.48958791 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03033400 eigenvalues EBANDS = -926.14889884 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1630.94130494 eV energy without entropy = 1630.91097094 energy(sigma->0) = 1630.93119361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1326916E+04 (-0.1247913E+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 = 16509.39936134 -Hartree energ DENC = -22022.67903166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.48958791 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.05522773 eigenvalues EBANDS = -2252.97980232 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 304.02483974 eV energy without entropy = 304.08006746 energy(sigma->0) = 304.04324898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) :-0.6616628E+03 (-0.6554810E+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 = 16509.39936134 -Hartree energ DENC = -22022.67903166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.48958791 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01907637 eigenvalues EBANDS = -2914.71691123 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -357.63796508 eV energy without entropy = -357.65704145 energy(sigma->0) = -357.64432387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.7551049E+02 (-0.7523082E+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 = 16509.39936134 -Hartree energ DENC = -22022.67903166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.48958791 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03322954 eigenvalues EBANDS = -2990.24155711 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.14845778 eV energy without entropy = -433.18168733 energy(sigma->0) = -433.15953430 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1689233E+01 (-0.1686003E+01) number of electron 184.0000045 magnetization augmentation part 8.3015865 magnetization Broyden mixing: rms(total) = 0.42684E+01 rms(broyden)= 0.42658E+01 rms(prec ) = 0.44282E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16509.39936134 -Hartree energ DENC = -22022.67903166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.48958791 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03351830 eigenvalues EBANDS = -2991.93107861 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.83769054 eV energy without entropy = -434.87120883 energy(sigma->0) = -434.84886330 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4603002E+02 (-0.1491570E+02) number of electron 184.0000032 magnetization augmentation part 6.4173251 magnetization Broyden mixing: rms(total) = 0.20825E+01 rms(broyden)= 0.20817E+01 rms(prec ) = 0.21204E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1535 1.1535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16509.39936134 -Hartree energ DENC = -22448.05476875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.75235800 PAW double counting = 10137.06645169 -9991.59303138 entropy T*S EENTRO = 0.04162748 eigenvalues EBANDS = -2540.66137799 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.80767402 eV energy without entropy = -388.84930149 energy(sigma->0) = -388.82154984 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.3524152E+01 (-0.1238659E+01) number of electron 184.0000030 magnetization augmentation part 6.1207039 magnetization Broyden mixing: rms(total) = 0.10369E+01 rms(broyden)= 0.10366E+01 rms(prec ) = 0.10617E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2924 1.2924 1.2924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16509.39936134 -Hartree energ DENC = -22589.19864269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.97242478 PAW double counting = 15074.45845075 -14929.73637629 entropy T*S EENTRO = 0.04358886 eigenvalues EBANDS = -2403.46403481 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.28352246 eV energy without entropy = -385.32711132 energy(sigma->0) = -385.29805208 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1436736E+01 (-0.1853936E+00) number of electron 184.0000031 magnetization augmentation part 6.2178008 magnetization Broyden mixing: rms(total) = 0.42039E+00 rms(broyden)= 0.42033E+00 rms(prec ) = 0.43943E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4850 2.2926 1.0812 1.0812 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16509.39936134 -Hartree energ DENC = -22661.77384978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.95483782 PAW double counting = 17306.45940382 -17161.95611680 entropy T*S EENTRO = 0.04613195 eigenvalues EBANDS = -2333.21825992 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.84678597 eV energy without entropy = -383.89291792 energy(sigma->0) = -383.86216329 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5230070E+00 (-0.1316350E+00) number of electron 184.0000030 magnetization augmentation part 6.1853968 magnetization Broyden mixing: rms(total) = 0.12465E+00 rms(broyden)= 0.12442E+00 rms(prec ) = 0.14486E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3064 2.3223 1.0626 1.0626 0.7782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16509.39936134 -Hartree energ DENC = -22746.22824624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.20016395 PAW double counting = 18989.08616701 -18844.89752096 entropy T*S EENTRO = 0.02983258 eigenvalues EBANDS = -2252.15524223 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32377895 eV energy without entropy = -383.35361153 energy(sigma->0) = -383.33372314 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.6415287E-01 (-0.2743065E-01) number of electron 184.0000030 magnetization augmentation part 6.1798394 magnetization Broyden mixing: rms(total) = 0.12235E+00 rms(broyden)= 0.12212E+00 rms(prec ) = 0.13947E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1206 2.3134 1.0578 1.0578 0.5869 0.5869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16509.39936134 -Hartree energ DENC = -22760.83309599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.59050972 PAW double counting = 19052.29250182 -18908.07549876 entropy T*S EENTRO = 0.04187319 eigenvalues EBANDS = -2237.91698298 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25962608 eV energy without entropy = -383.30149927 energy(sigma->0) = -383.27358381 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.2660597E-01 (-0.2104706E-01) number of electron 184.0000031 magnetization augmentation part 6.1758942 magnetization Broyden mixing: rms(total) = 0.73905E-01 rms(broyden)= 0.73488E-01 rms(prec ) = 0.89845E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1431 2.2240 1.5788 1.0531 1.0531 0.4748 0.4748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16509.39936134 -Hartree energ DENC = -22766.07324073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.68314692 PAW double counting = 19050.19697009 -18905.96026508 entropy T*S EENTRO = 0.04311736 eigenvalues EBANDS = -2232.76381560 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.23302011 eV energy without entropy = -383.27613747 energy(sigma->0) = -383.24739257 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.2733507E-01 (-0.2308356E-02) number of electron 184.0000030 magnetization augmentation part 6.1765295 magnetization Broyden mixing: rms(total) = 0.41148E-01 rms(broyden)= 0.41132E-01 rms(prec ) = 0.57625E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2429 2.2965 2.2965 1.1119 1.1119 0.9382 0.4726 0.4726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16509.39936134 -Hartree energ DENC = -22782.55548113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.95834180 PAW double counting = 19037.63061510 -18893.32738792 entropy T*S EENTRO = 0.03949102 eigenvalues EBANDS = -2216.59233085 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.20568504 eV energy without entropy = -383.24517606 energy(sigma->0) = -383.21884872 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.2173502E-01 (-0.2035160E-02) number of electron 184.0000031 magnetization augmentation part 6.1748361 magnetization Broyden mixing: rms(total) = 0.34840E-01 rms(broyden)= 0.34795E-01 rms(prec ) = 0.45884E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2767 2.5128 2.5128 1.0742 1.0742 1.0615 1.0615 0.4585 0.4585 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16509.39936134 -Hartree energ DENC = -22805.18113980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35218958 PAW double counting = 19032.13328287 -18887.77465635 entropy T*S EENTRO = 0.04126203 eigenvalues EBANDS = -2194.39595529 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.18395002 eV energy without entropy = -383.22521205 energy(sigma->0) = -383.19770403 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.4664303E-03 (-0.6094899E-02) number of electron 184.0000030 magnetization augmentation part 6.1699627 magnetization Broyden mixing: rms(total) = 0.40582E-01 rms(broyden)= 0.40349E-01 rms(prec ) = 0.48089E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2703 3.1294 2.5203 1.1344 1.1344 1.0850 0.7558 0.7558 0.4589 0.4589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16509.39936134 -Hartree energ DENC = -22819.01249236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.55893943 PAW double counting = 19018.66856670 -18874.29626370 entropy T*S EENTRO = 0.03910647 eigenvalues EBANDS = -2180.78333993 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.18441645 eV energy without entropy = -383.22352292 energy(sigma->0) = -383.19745194 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) : 0.2197757E-03 (-0.2249174E-02) number of electron 184.0000030 magnetization augmentation part 6.1699241 magnetization Broyden mixing: rms(total) = 0.15034E-01 rms(broyden)= 0.14850E-01 rms(prec ) = 0.21017E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2773 3.3600 2.4948 1.1788 1.1599 1.1599 0.8790 0.8790 0.7498 0.4561 0.4561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16509.39936134 -Hartree energ DENC = -22829.40418749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.68271034 PAW double counting = 19000.10352851 -18855.70953577 entropy T*S EENTRO = 0.04133293 eigenvalues EBANDS = -2170.53911212 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.18419667 eV energy without entropy = -383.22552960 energy(sigma->0) = -383.19797432 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1091883E-01 (-0.4787753E-03) number of electron 184.0000030 magnetization augmentation part 6.1698853 magnetization Broyden mixing: rms(total) = 0.10817E-01 rms(broyden)= 0.10809E-01 rms(prec ) = 0.15364E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3968 4.1915 2.4820 2.0341 1.0723 1.0723 1.0451 0.9296 0.9296 0.6922 0.4580 0.4580 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16509.39936134 -Hartree energ DENC = -22836.87431741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.73603823 PAW double counting = 18986.35516384 -18841.95517361 entropy T*S EENTRO = 0.04113198 eigenvalues EBANDS = -2163.13902548 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.19511550 eV energy without entropy = -383.23624748 energy(sigma->0) = -383.20882616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.1268803E-01 (-0.3827298E-03) number of electron 184.0000030 magnetization augmentation part 6.1699636 magnetization Broyden mixing: rms(total) = 0.83249E-02 rms(broyden)= 0.82963E-02 rms(prec ) = 0.10435E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4666 5.0949 2.5584 2.3431 1.0959 1.0959 1.0711 1.0711 0.8585 0.8585 0.6353 0.4582 0.4582 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16509.39936134 -Hartree energ DENC = -22845.57386688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.78277830 PAW double counting = 18972.13581540 -18827.73016715 entropy T*S EENTRO = 0.04311298 eigenvalues EBANDS = -2154.50654311 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.20780353 eV energy without entropy = -383.25091651 energy(sigma->0) = -383.22217453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7645358E-02 (-0.2384728E-03) number of electron 184.0000031 magnetization augmentation part 6.1696474 magnetization Broyden mixing: rms(total) = 0.11822E-01 rms(broyden)= 0.11794E-01 rms(prec ) = 0.13283E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4344 5.3441 2.5651 2.3800 1.2113 1.1044 1.1044 0.9390 0.9390 0.9003 0.4578 0.4578 0.6218 0.6218 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16509.39936134 -Hartree energ DENC = -22849.23111026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.79772720 PAW double counting = 18969.53105758 -18825.12526156 entropy T*S EENTRO = 0.04510316 eigenvalues EBANDS = -2150.87403196 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21544889 eV energy without entropy = -383.26055206 energy(sigma->0) = -383.23048328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.4682132E-02 (-0.1830813E-03) number of electron 184.0000030 magnetization augmentation part 6.1693336 magnetization Broyden mixing: rms(total) = 0.47767E-02 rms(broyden)= 0.47230E-02 rms(prec ) = 0.59443E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4587 5.4695 2.6356 2.5386 1.3450 1.3450 0.8449 0.8449 1.0964 0.9780 0.9780 0.4578 0.4578 0.7154 0.7154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16509.39936134 -Hartree energ DENC = -22850.27580443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.79564596 PAW double counting = 18972.57255231 -18828.16744707 entropy T*S EENTRO = 0.04523048 eigenvalues EBANDS = -2149.83137521 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22013102 eV energy without entropy = -383.26536150 energy(sigma->0) = -383.23520785 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.6619410E-02 (-0.6054676E-04) number of electron 184.0000030 magnetization augmentation part 6.1690630 magnetization Broyden mixing: rms(total) = 0.51407E-02 rms(broyden)= 0.51299E-02 rms(prec ) = 0.61260E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4725 5.8717 2.8657 2.4867 1.5068 1.5068 0.8950 0.8950 1.1380 1.0082 1.0082 0.4577 0.4577 0.6566 0.6670 0.6670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16509.39936134 -Hartree energ DENC = -22851.62936682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.79304541 PAW double counting = 18980.28761138 -18835.88376882 entropy T*S EENTRO = 0.04676053 eigenvalues EBANDS = -2148.48209905 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22675043 eV energy without entropy = -383.27351097 energy(sigma->0) = -383.24233728 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 388 total energy-change (2. order) :-0.2956725E-02 (-0.5334644E-04) number of electron 184.0000030 magnetization augmentation part 6.1689144 magnetization Broyden mixing: rms(total) = 0.60016E-02 rms(broyden)= 0.59965E-02 rms(prec ) = 0.69979E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3918 5.9064 2.8889 2.4796 1.5494 1.4279 1.1841 0.8907 0.8907 1.0018 1.0018 0.4577 0.4577 0.6415 0.6515 0.6515 0.1873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16509.39936134 -Hartree energ DENC = -22852.33839712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.78864917 PAW double counting = 18981.91288552 -18837.50851833 entropy T*S EENTRO = 0.04810378 eigenvalues EBANDS = -2147.77349711 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22970716 eV energy without entropy = -383.27781094 energy(sigma->0) = -383.24574175 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.3333565E-03 (-0.1308851E-04) number of electron 184.0000030 magnetization augmentation part 6.1688993 magnetization Broyden mixing: rms(total) = 0.54669E-02 rms(broyden)= 0.54657E-02 rms(prec ) = 0.64665E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3264 5.9076 2.8907 2.4765 1.6348 1.3652 1.1820 0.8945 0.8945 1.0020 1.0020 0.4577 0.4577 0.6594 0.6594 0.6512 0.2066 0.2066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16509.39936134 -Hartree energ DENC = -22852.43885400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.78782737 PAW double counting = 18981.88921374 -18837.48460709 entropy T*S EENTRO = 0.04846650 eigenvalues EBANDS = -2147.67315397 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.23004052 eV energy without entropy = -383.27850702 energy(sigma->0) = -383.24619602 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2131028E-04 (-0.3473659E-06) number of electron 184.0000030 magnetization augmentation part 6.1688736 magnetization Broyden mixing: rms(total) = 0.54718E-02 rms(broyden)= 0.54718E-02 rms(prec ) = 0.64750E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2795 5.9000 2.8876 2.4721 1.6374 1.3544 1.1848 0.8983 0.8983 1.0016 1.0016 0.6645 0.6645 0.6514 0.4577 0.4577 0.3227 0.3227 0.2544 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16509.39936134 -Hartree energ DENC = -22852.44449742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.78778634 PAW double counting = 18981.88913541 -18837.48451180 entropy T*S EENTRO = 0.04848050 eigenvalues EBANDS = -2147.66752179 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.23006183 eV energy without entropy = -383.27854233 energy(sigma->0) = -383.24622199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.9916428E-05 (-0.1071398E-06) number of electron 184.0000030 magnetization augmentation part 6.1688736 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16509.39936134 -Hartree energ DENC = -22852.44276692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.78785688 PAW double counting = 18981.97990647 -18837.57538814 entropy T*S EENTRO = 0.04846513 eigenvalues EBANDS = -2147.66921210 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.23007174 eV energy without entropy = -383.27853687 energy(sigma->0) = -383.24622679 -------------------------------------------------------------------------------------------------------- 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 -57.0838 2 -57.1834 3 -57.1216 4 -57.9708 5 -57.9247 6 -58.3668 7 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1292.01907 816.25385 -2017.69262 E(xc) -723.49050 -724.25137 -725.52678 0.71543 0.39417 -0.19628 Local -12756.57579-15895.51915-16658.79376 -2815.03481 -1776.30139 4221.99565 n-local -67.02113 -62.37601 -67.03813 0.44238 0.49129 0.40437 augment 8.32515 9.65299 13.55154 -1.21222 -1.12040 -0.13419 Kinetic 2697.83402 2730.66504 2790.09492 -21.00436 -27.32894 -4.95930 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -6.2026728 -10.0532438 -11.6050070 2.4027943 -0.1253400 -0.1365752 in kB -1.1041980 -1.7896755 -2.0659199 0.4277447 -0.0223130 -0.0243131 external PRESSURE = -1.6532645 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 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-.540E+02 -.363E+01 0.507E+01 0.353E+01 -.130E-01 0.191E-01 0.141E-01 ----------------------------------------------------------------------------------------------- -.102E+03 -.559E+02 0.653E+01 0.675E-12 -.384E-12 -.128E-12 0.102E+03 0.564E+02 -.613E+01 -.579E-01 -.588E+00 -.425E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08934 11.51625 6.17564 -0.035079 -0.008124 0.037311 10.95580 9.27734 8.35627 -0.002783 0.021153 0.002934 13.80298 10.05853 5.89354 -0.129843 0.243320 0.018561 18.65290 12.34226 5.26772 0.335904 0.071316 -0.049773 17.67714 10.44883 7.55656 0.088953 -0.031664 0.035644 19.01150 14.44955 7.57550 0.002970 -0.002666 0.009905 10.39332 10.98276 7.83453 -0.105209 -0.023361 -0.069762 12.94634 11.70181 6.10866 -0.412056 0.350317 0.019815 7.23003 11.03791 8.34826 -0.071345 0.036182 0.025357 5.96301 9.30939 10.47397 -0.001434 -0.006680 0.002215 6.65389 8.12197 7.73548 -0.010663 -0.020517 0.011398 17.40759 11.08901 5.83223 -0.215788 0.197647 -0.022100 18.47148 14.10761 5.81790 -0.012217 0.009239 0.013135 17.17325 8.58947 3.72991 0.022250 0.038939 0.041218 16.24163 5.90544 4.73037 -0.100177 -0.128872 -0.134299 19.18914 6.52255 4.75316 -0.139899 -0.018731 0.045581 10.78323 12.11579 8.97545 0.021767 0.022341 0.039722 8.73652 10.94776 7.73097 0.183599 -0.001669 -0.025476 13.31657 12.43986 7.59031 0.033027 -0.183637 -0.152903 13.30089 12.77970 4.86962 -0.038788 -0.308168 0.224584 15.97653 11.91044 5.74877 -0.509400 -0.220523 0.065176 17.36821 9.80474 4.82204 0.031372 -0.009040 -0.020118 16.81975 14.40867 5.64524 0.132577 0.121072 0.007866 19.30172 15.09461 4.77020 -0.000445 0.025471 -0.003173 6.63663 9.47424 8.86238 0.010689 0.027496 -0.012019 6.47067 8.54840 6.07990 0.029175 -0.004211 -0.001883 4.44911 10.08944 10.77579 0.019205 0.010407 0.005050 17.54805 7.02910 4.37506 0.137424 0.054886 0.023861 20.41867 7.44607 3.98774 0.036489 0.032434 -0.061052 15.52370 5.04075 3.42335 0.036999 0.046611 0.088472 10.78919 10.80034 5.39149 -0.001743 -0.003352 0.005270 10.61857 12.48279 5.91994 0.046107 -0.021888 0.011915 11.67913 12.48411 8.83015 -0.014345 -0.001066 -0.005141 10.69637 8.50602 7.61596 -0.003566 -0.013970 -0.003305 10.48462 9.00103 9.31199 0.001756 -0.007431 -0.001660 12.04642 9.25306 8.50422 -0.020213 -0.008442 0.010605 14.86017 10.25129 5.84734 0.402171 -0.013099 0.016625 13.55662 9.61234 4.92958 -0.355544 -0.334051 -0.117716 13.64964 9.37545 6.72756 -0.361893 -0.322289 0.076340 14.24433 12.70953 7.69174 0.008160 -0.061105 0.033653 14.25098 12.78656 4.66129 -0.044891 -0.096007 -0.173829 7.17562 11.92126 9.55322 -0.003637 -0.001029 0.002438 6.36084 11.59985 7.27504 -0.012762 -0.002421 0.005465 5.76217 7.84778 10.68782 0.002853 0.001984 0.002342 6.90928 9.89334 11.46389 0.006750 0.007197 0.000193 7.95162 7.39088 7.82317 0.006669 -0.000501 0.000337 5.52575 7.22868 8.13451 0.000218 0.010916 -0.005154 7.28142 8.83855 5.53835 -0.004833 0.001063 -0.002076 5.63061 9.01365 5.74643 -0.025147 0.022956 -0.011504 4.42692 11.08164 11.00101 -0.001305 -0.013537 -0.005841 3.60880 9.81469 10.27247 -0.003546 -0.000924 -0.002819 19.64539 11.97439 5.54928 0.371165 0.059706 -0.043815 18.61478 12.35397 4.16463 0.043165 -0.006556 -0.031589 15.98555 12.88436 5.68342 0.556691 0.377081 0.011976 18.63824 9.91852 7.59643 0.073796 -0.080971 0.112872 16.89079 9.74012 7.85796 0.001926 0.024638 -0.058995 17.70253 11.26061 8.29881 0.009276 0.008617 -0.007396 18.85425 15.50486 7.84821 -0.002875 0.005338 0.002309 20.07924 14.22125 7.71587 0.000337 -0.000797 0.000039 18.44291 13.83827 8.29224 -0.004093 -0.000836 0.001350 16.50795 15.32515 5.60078 -0.009926 0.070424 -0.010117 19.83762 15.80998 5.14552 -0.009912 -0.000835 -0.009616 15.74487 8.55308 3.29945 -0.007456 0.009280 0.004012 18.05155 8.91344 2.56963 -0.000901 -0.000533 -0.003665 16.84032 4.88916 5.64551 0.005433 0.004477 0.019025 15.13701 6.66471 5.37748 -0.009431 0.016835 0.013315 19.46567 6.64448 6.21743 0.002346 0.004579 -0.018771 19.30096 5.09379 4.33282 0.012639 0.005442 -0.005782 20.81610 8.26226 4.44229 0.013157 0.008490 0.004511 20.50761 7.50568 2.97676 -0.001283 0.002608 0.013666 14.85855 5.50613 2.81002 -0.003117 -0.002144 -0.001212 16.04710 4.33147 2.91501 0.000535 0.011184 0.006501 ----------------------------------------------------------------------------------- total drift: 0.023260 -0.014995 -0.023624 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.2300717420 eV energy without entropy= -383.2785368742 energy(sigma->0) = -383.24622679 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.671 1.494 0.013 2.178 2 0.672 1.505 0.017 2.194 3 0.676 1.529 0.018 2.223 4 0.673 1.507 0.014 2.193 5 0.672 1.509 0.017 2.198 6 0.671 1.505 0.017 2.193 7 0.667 0.957 0.331 1.954 8 0.673 0.949 0.303 1.925 9 0.673 0.967 0.277 1.917 10 0.679 0.981 0.235 1.896 11 0.680 0.981 0.236 1.897 12 0.666 0.973 0.350 1.988 13 0.672 0.957 0.315 1.944 14 0.672 0.964 0.276 1.911 15 0.678 0.981 0.237 1.896 16 0.679 0.978 0.238 1.896 17 1.244 2.949 0.011 4.204 18 1.233 2.979 0.004 4.216 19 1.245 2.940 0.010 4.194 20 1.249 2.931 0.011 4.191 21 1.241 2.978 0.010 4.228 22 1.230 2.989 0.004 4.222 23 1.240 2.958 0.010 4.207 24 1.245 2.945 0.010 4.200 25 0.977 2.186 0.006 3.169 26 0.962 2.238 0.014 3.214 27 0.965 2.232 0.014 3.211 28 0.974 2.197 0.006 3.177 29 0.960 2.244 0.014 3.217 30 0.962 2.235 0.014 3.211 31 0.160 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.149 0.006 0.000 0.156 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.164 36 0.162 0.002 0.000 0.164 37 0.167 0.003 0.000 0.170 38 0.163 0.002 0.000 0.166 39 0.164 0.002 0.000 0.166 40 0.155 0.006 0.000 0.161 41 0.155 0.006 0.000 0.161 42 0.152 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.151 0.001 0.000 0.152 47 0.152 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 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.161 0.002 0.000 0.164 53 0.158 0.002 0.000 0.160 54 0.148 0.006 0.000 0.155 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.163 59 0.161 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 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.153 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.11 55.85 3.04 91.99 total amount of memory used by VASP MPI-rank0 1508465. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7987. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 264.837 User time (sec): 260.460 System time (sec): 4.378 Elapsed time (sec): 264.941 Maximum memory used (kb): 2846864. Average memory used (kb): N/A Minor page faults: 204587 Major page faults: 0 Voluntary context switches: 3661