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 2024.09.28 23:05:57 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 0.208 0.528 0.314- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.260 0.398 0.265- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.129 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.653 0.638 0.499- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.556 0.580 0.500- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.603 0.775 0.499- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.262 0.491 0.272- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.353 0.540 0.348- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.442 0.476 0.349- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.367 0.423 0.473- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.613 0.574 0.451- 22 1.65 21 1.65 5 1.87 4 1.88 13 0.650 0.724 0.454- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.643 0.421 0.447- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.578 0.320 0.377- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.573 0.366 0.572- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.274 0.524 0.174- 33 0.98 7 1.65 18 0.302 0.512 0.343- 9 1.65 7 1.65 19 0.185 0.563 0.139- 40 0.97 8 1.68 20 0.126 0.598 0.260- 41 0.97 8 1.67 21 0.611 0.582 0.341- 54 0.98 12 1.65 22 0.633 0.499 0.475- 14 1.64 12 1.65 23 0.646 0.713 0.343- 61 0.97 13 1.68 24 0.698 0.766 0.469- 62 0.97 13 1.67 25 0.388 0.478 0.390- 10 1.74 9 1.75 11 1.76 26 0.338 0.461 0.558- 49 1.02 48 1.02 11 1.73 27 0.464 0.556 0.355- 51 1.02 50 1.02 10 1.73 28 0.598 0.369 0.465- 14 1.74 15 1.75 16 1.76 29 0.609 0.384 0.659- 69 1.02 70 1.02 16 1.72 30 0.613 0.257 0.339- 72 1.02 71 1.02 15 1.73 31 0.196 0.500 0.373- 1 1.10 32 0.215 0.579 0.338- 1 1.10 33 0.249 0.544 0.144- 17 0.98 34 0.254 0.375 0.331- 2 1.10 35 0.291 0.379 0.238- 2 1.10 36 0.233 0.381 0.220- 2 1.10 37 0.103 0.463 0.165- 3 1.10 38 0.114 0.439 0.277- 3 1.10 39 0.152 0.417 0.192- 3 1.10 40 0.167 0.586 0.096- 19 0.97 41 0.097 0.586 0.286- 20 0.97 42 0.369 0.560 0.258- 9 1.49 43 0.352 0.599 0.409- 9 1.49 44 0.466 0.424 0.402- 10 1.50 45 0.444 0.459 0.252- 10 1.49 46 0.336 0.374 0.432- 11 1.49 47 0.407 0.389 0.512- 11 1.49 48 0.307 0.478 0.547- 26 1.02 49 0.354 0.492 0.602- 26 1.02 50 0.487 0.571 0.309- 27 1.02 51 0.470 0.578 0.415- 27 1.02 52 0.648 0.639 0.572- 4 1.10 53 0.687 0.619 0.486- 4 1.10 54 0.623 0.624 0.319- 21 0.98 55 0.556 0.570 0.572- 5 1.10 56 0.534 0.543 0.468- 5 1.10 57 0.542 0.630 0.489- 5 1.10 58 0.602 0.825 0.469- 6 1.10 59 0.605 0.780 0.571- 6 1.10 60 0.571 0.751 0.483- 6 1.10 61 0.654 0.751 0.305- 23 0.97 62 0.698 0.801 0.514- 24 0.97 63 0.655 0.416 0.350- 14 1.50 64 0.683 0.401 0.502- 14 1.49 65 0.537 0.288 0.410- 15 1.49 66 0.570 0.363 0.297- 15 1.49 67 0.536 0.415 0.578- 16 1.49 68 0.556 0.296 0.583- 16 1.49 69 0.615 0.433 0.674- 29 1.02 70 0.636 0.355 0.672- 29 1.02 71 0.638 0.268 0.295- 30 1.02 72 0.623 0.219 0.381- 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) 0.207669950 0.528224660 0.314034740 0.259630400 0.398072050 0.265166460 0.129436550 0.457022470 0.215274220 0.652522910 0.637568860 0.498668920 0.555954060 0.579859360 0.499875670 0.602588000 0.774683240 0.498527050 0.261599460 0.491252670 0.272193700 0.160972970 0.536739270 0.233031920 0.353065290 0.540463930 0.348274090 0.442228460 0.475998170 0.348986430 0.367420120 0.423336580 0.472679770 0.613044200 0.573742170 0.450760210 0.650178690 0.724237580 0.453828990 0.643334800 0.421121320 0.447137750 0.578435910 0.319716340 0.376734320 0.573352300 0.365635980 0.571749120 0.274219910 0.524438540 0.174430150 0.301580300 0.511522670 0.343183510 0.185478640 0.562540300 0.138752320 0.125626750 0.597903440 0.259913540 0.610740140 0.582012390 0.341079970 0.632726440 0.499010830 0.475015580 0.645855870 0.713477090 0.343332910 0.697783620 0.765573650 0.469480560 0.387816930 0.477534080 0.389878690 0.338308980 0.461169040 0.558095970 0.464172350 0.555675240 0.355158720 0.598011300 0.368942360 0.465265470 0.608546280 0.384398410 0.658709370 0.613490600 0.257030700 0.339470500 0.196060450 0.499629500 0.372515230 0.215496350 0.579059840 0.338216540 0.248663850 0.544458360 0.143685850 0.254484010 0.375114610 0.331039950 0.291363940 0.379070290 0.238383860 0.232867330 0.380964770 0.220472110 0.102919990 0.463189200 0.165228110 0.113904280 0.439255920 0.277456290 0.151849710 0.417216240 0.191652790 0.166993350 0.585647590 0.095531940 0.097250810 0.585533260 0.285998620 0.369453430 0.560419770 0.258351150 0.351928270 0.599299060 0.409315740 0.466262330 0.423582760 0.401651170 0.444352300 0.458671690 0.252253860 0.335938760 0.374175960 0.432420900 0.406887800 0.389101360 0.511989440 0.306681880 0.477635730 0.547154940 0.354315500 0.491533670 0.602099590 0.487082860 0.570652800 0.309212350 0.470019270 0.577874050 0.415115250 0.648386540 0.639124330 0.571752460 0.686580150 0.618778650 0.486214910 0.623067190 0.624398860 0.319277990 0.556111100 0.569931370 0.571931670 0.533911850 0.542938840 0.468044380 0.541511300 0.629869960 0.488960880 0.601830820 0.825106880 0.469145460 0.604641600 0.780198880 0.571463940 0.570512910 0.750508810 0.483324820 0.653888930 0.750869010 0.305387460 0.698128890 0.800627290 0.514094630 0.654888120 0.416064320 0.350384490 0.682526980 0.400741710 0.501918300 0.536684830 0.287711050 0.409606730 0.570289900 0.362586390 0.297144570 0.536157150 0.415024570 0.577932510 0.556133570 0.296218210 0.583448640 0.615129490 0.432977050 0.673643810 0.635566170 0.355280070 0.671792210 0.638116460 0.268091640 0.295201810 0.623045270 0.219265210 0.380700110 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) 0.20766995 0.52822466 0.31403474 0.25963040 0.39807205 0.26516646 0.12943655 0.45702247 0.21527422 0.65252291 0.63756886 0.49866892 0.55595406 0.57985936 0.49987567 0.60258800 0.77468324 0.49852705 0.26159946 0.49125267 0.27219370 0.16097297 0.53673927 0.23303192 0.35306529 0.54046393 0.34827409 0.44222846 0.47599817 0.34898643 0.36742012 0.42333658 0.47267977 0.61304420 0.57374217 0.45076021 0.65017869 0.72423758 0.45382899 0.64333480 0.42112132 0.44713775 0.57843591 0.31971634 0.37673432 0.57335230 0.36563598 0.57174912 0.27421991 0.52443854 0.17443015 0.30158030 0.51152267 0.34318351 0.18547864 0.56254030 0.13875232 0.12562675 0.59790344 0.25991354 0.61074014 0.58201239 0.34107997 0.63272644 0.49901083 0.47501558 0.64585587 0.71347709 0.34333291 0.69778362 0.76557365 0.46948056 0.38781693 0.47753408 0.38987869 0.33830898 0.46116904 0.55809597 0.46417235 0.55567524 0.35515872 0.59801130 0.36894236 0.46526547 0.60854628 0.38439841 0.65870937 0.61349060 0.25703070 0.33947050 0.19606045 0.49962950 0.37251523 0.21549635 0.57905984 0.33821654 0.24866385 0.54445836 0.14368585 0.25448401 0.37511461 0.33103995 0.29136394 0.37907029 0.23838386 0.23286733 0.38096477 0.22047211 0.10291999 0.46318920 0.16522811 0.11390428 0.43925592 0.27745629 0.15184971 0.41721624 0.19165279 0.16699335 0.58564759 0.09553194 0.09725081 0.58553326 0.28599862 0.36945343 0.56041977 0.25835115 0.35192827 0.59929906 0.40931574 0.46626233 0.42358276 0.40165117 0.44435230 0.45867169 0.25225386 0.33593876 0.37417596 0.43242090 0.40688780 0.38910136 0.51198944 0.30668188 0.47763573 0.54715494 0.35431550 0.49153367 0.60209959 0.48708286 0.57065280 0.30921235 0.47001927 0.57787405 0.41511525 0.64838654 0.63912433 0.57175246 0.68658015 0.61877865 0.48621491 0.62306719 0.62439886 0.31927799 0.55611110 0.56993137 0.57193167 0.53391185 0.54293884 0.46804438 0.54151130 0.62986996 0.48896088 0.60183082 0.82510688 0.46914546 0.60464160 0.78019888 0.57146394 0.57051291 0.75050881 0.48332482 0.65388893 0.75086901 0.30538746 0.69812889 0.80062729 0.51409463 0.65488812 0.41606432 0.35038449 0.68252698 0.40074171 0.50191830 0.53668483 0.28771105 0.40960673 0.57028990 0.36258639 0.29714457 0.53615715 0.41502457 0.57793251 0.55613357 0.29621821 0.58344864 0.61512949 0.43297705 0.67364381 0.63556617 0.35528007 0.67179221 0.63811646 0.26809164 0.29520181 0.62304527 0.21926521 0.38070011 position of ions in cartesian coordinates (Angst): 6.23009850 10.56449320 4.71052110 7.78891200 7.96144100 3.97749690 3.88309650 9.14044940 3.22911330 19.57568730 12.75137720 7.48003380 16.67862180 11.59718720 7.49813505 18.07764000 15.49366480 7.47790575 7.84798380 9.82505340 4.08290550 4.82918910 10.73478540 3.49547880 10.59195870 10.80927860 5.22411135 13.26685380 9.51996340 5.23479645 11.02260360 8.46673160 7.09019655 18.39132600 11.47484340 6.76140315 19.50536070 14.48475160 6.80743485 19.30004400 8.42242640 6.70706625 17.35307730 6.39432680 5.65101480 17.20056900 7.31271960 8.57623680 8.22659730 10.48877080 2.61645225 9.04740900 10.23045340 5.14775265 5.56435920 11.25080600 2.08128480 3.76880250 11.95806880 3.89870310 18.32220420 11.64024780 5.11619955 18.98179320 9.98021660 7.12523370 19.37567610 14.26954180 5.14999365 20.93350860 15.31147300 7.04220840 11.63450790 9.55068160 5.84818035 10.14926940 9.22338080 8.37143955 13.92517050 11.11350480 5.32738080 17.94033900 7.37884720 6.97898205 18.25638840 7.68796820 9.88064055 18.40471800 5.14061400 5.09205750 5.88181350 9.99259000 5.58772845 6.46489050 11.58119680 5.07324810 7.45991550 10.88916720 2.15528775 7.63452030 7.50229220 4.96559925 8.74091820 7.58140580 3.57575790 6.98601990 7.61929540 3.30708165 3.08759970 9.26378400 2.47842165 3.41712840 8.78511840 4.16184435 4.55549130 8.34432480 2.87479185 5.00980050 11.71295180 1.43297910 2.91752430 11.71066520 4.28997930 11.08360290 11.20839540 3.87526725 10.55784810 11.98598120 6.13973610 13.98786990 8.47165520 6.02476755 13.33056900 9.17343380 3.78380790 10.07816280 7.48351920 6.48631350 12.20663400 7.78202720 7.67984160 9.20045640 9.55271460 8.20732410 10.62946500 9.83067340 9.03149385 14.61248580 11.41305600 4.63818525 14.10057810 11.55748100 6.22672875 19.45159620 12.78248660 8.57628690 20.59740450 12.37557300 7.29322365 18.69201570 12.48797720 4.78916985 16.68333300 11.39862740 8.57897505 16.01735550 10.85877680 7.02066570 16.24533900 12.59739920 7.33441320 18.05492460 16.50213760 7.03718190 18.13924800 15.60397760 8.57195910 17.11538730 15.01017620 7.24987230 19.61666790 15.01738020 4.58081190 20.94386670 16.01254580 7.71141945 19.64664360 8.32128640 5.25576735 20.47580940 8.01483420 7.52877450 16.10054490 5.75422100 6.14410095 17.10869700 7.25172780 4.45716855 16.08471450 8.30049140 8.66898765 16.68400710 5.92436420 8.75172960 18.45388470 8.65954100 10.10465715 19.06698510 7.10560140 10.07688315 19.14349380 5.36183280 4.42802715 18.69135810 4.38530420 5.71050165 -------------------------------------------------------------------------------------------------------- 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 563004. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7972. 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 2384 Maximum index for augmentation-charges 1423 (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) : 0.1448773E+04 (-0.4419436E+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 = 14193.79904609 -Hartree energ DENC = -19712.15162418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84383324 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00193354 eigenvalues EBANDS = -1102.57061389 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.77252699 eV energy without entropy = 1448.77059346 energy(sigma->0) = 1448.77188248 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1224026E+04 (-0.1148263E+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 = 14193.79904609 -Hartree energ DENC = -19712.15162418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84383324 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03392116 eigenvalues EBANDS = -2326.62830447 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.74682403 eV energy without entropy = 224.71290287 energy(sigma->0) = 224.73551698 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5871720E+03 (-0.5835054E+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 = 14193.79904609 -Hartree energ DENC = -19712.15162418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84383324 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02553357 eigenvalues EBANDS = -2913.79189461 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.42515369 eV energy without entropy = -362.45068727 energy(sigma->0) = -362.43366489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7094900E+02 (-0.7071648E+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 = 14193.79904609 -Hartree energ DENC = -19712.15162418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84383324 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03927093 eigenvalues EBANDS = -2984.75463119 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.37415291 eV energy without entropy = -433.41342384 energy(sigma->0) = -433.38724322 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1590970E+01 (-0.1588252E+01) number of electron 183.9999971 magnetization augmentation part 8.2851510 magnetization Broyden mixing: rms(total) = 0.42601E+01 rms(broyden)= 0.42576E+01 rms(prec ) = 0.44201E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.79904609 -Hartree energ DENC = -19712.15162418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84383324 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03946636 eigenvalues EBANDS = -2986.34579673 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.96512302 eV energy without entropy = -435.00458938 energy(sigma->0) = -434.97827848 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.4591747E+02 (-0.1479043E+02) number of electron 183.9999979 magnetization augmentation part 6.3925545 magnetization Broyden mixing: rms(total) = 0.20800E+01 rms(broyden)= 0.20792E+01 rms(prec ) = 0.21184E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1511 1.1511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.79904609 -Hartree energ DENC = -20140.66313130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.13862120 PAW double counting = 10121.06306349 -9975.56994540 entropy T*S EENTRO = 0.04964195 eigenvalues EBANDS = -2532.10665110 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.04764946 eV energy without entropy = -389.09729142 energy(sigma->0) = -389.06419678 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3444097E+01 (-0.1370814E+01) number of electron 183.9999979 magnetization augmentation part 6.0993594 magnetization Broyden mixing: rms(total) = 0.10401E+01 rms(broyden)= 0.10398E+01 rms(prec ) = 0.10653E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2875 1.2875 1.2875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.79904609 -Hartree energ DENC = -20283.68800242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.34722685 PAW double counting = 15015.43500580 -14870.66337151 entropy T*S EENTRO = 0.02783717 eigenvalues EBANDS = -2393.10299971 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.60355213 eV energy without entropy = -385.63138930 energy(sigma->0) = -385.61283118 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1468991E+01 (-0.2112276E+00) number of electron 183.9999978 magnetization augmentation part 6.1959988 magnetization Broyden mixing: rms(total) = 0.43365E+00 rms(broyden)= 0.43357E+00 rms(prec ) = 0.45310E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4740 2.2727 1.0746 1.0746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.79904609 -Hartree energ DENC = -20356.65096465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.30935259 PAW double counting = 17227.93188076 -17083.36885414 entropy T*S EENTRO = 0.04103681 eigenvalues EBANDS = -2322.43776455 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.13456149 eV energy without entropy = -384.17559830 energy(sigma->0) = -384.14824043 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5405372E+00 (-0.1673965E+00) number of electron 183.9999978 magnetization augmentation part 6.1676471 magnetization Broyden mixing: rms(total) = 0.13923E+00 rms(broyden)= 0.13906E+00 rms(prec ) = 0.15805E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3084 2.2832 1.0999 0.9253 0.9253 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.79904609 -Hartree energ DENC = -20439.55202519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.50950777 PAW double counting = 18917.68809402 -18773.43463106 entropy T*S EENTRO = 0.02575737 eigenvalues EBANDS = -2242.87147894 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.59402434 eV energy without entropy = -383.61978171 energy(sigma->0) = -383.60261013 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6283784E-01 (-0.3902654E-01) number of electron 183.9999977 magnetization augmentation part 6.1604685 magnetization Broyden mixing: rms(total) = 0.10341E+00 rms(broyden)= 0.10322E+00 rms(prec ) = 0.12024E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1950 2.3108 1.0887 1.0335 0.7709 0.7709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.79904609 -Hartree energ DENC = -20455.74048254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.91586826 PAW double counting = 18970.79053360 -18826.50603060 entropy T*S EENTRO = 0.03096969 eigenvalues EBANDS = -2227.06279659 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53118649 eV energy without entropy = -383.56215618 energy(sigma->0) = -383.54150972 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3227773E-01 (-0.1877479E-01) number of electron 183.9999978 magnetization augmentation part 6.1556434 magnetization Broyden mixing: rms(total) = 0.94388E-01 rms(broyden)= 0.94214E-01 rms(prec ) = 0.11177E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1857 2.2527 1.3270 1.1064 1.1064 0.9149 0.4065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.79904609 -Hartree energ DENC = -20465.36284680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.14328515 PAW double counting = 19002.56984087 -18858.26264886 entropy T*S EENTRO = 0.04190939 eigenvalues EBANDS = -2217.66920020 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49890876 eV energy without entropy = -383.54081815 energy(sigma->0) = -383.51287856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1835353E-01 (-0.2486691E-01) number of electron 183.9999978 magnetization augmentation part 6.1585785 magnetization Broyden mixing: rms(total) = 0.89554E-01 rms(broyden)= 0.89299E-01 rms(prec ) = 0.10259E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1322 2.0651 1.8852 1.0622 1.0622 0.7503 0.7503 0.3500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.79904609 -Hartree energ DENC = -20480.59825578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.37744917 PAW double counting = 18987.55356885 -18843.18879571 entropy T*S EENTRO = 0.04317936 eigenvalues EBANDS = -2202.70845282 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48055523 eV energy without entropy = -383.52373459 energy(sigma->0) = -383.49494835 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1533353E-01 (-0.1692253E-01) number of electron 183.9999977 magnetization augmentation part 6.1540263 magnetization Broyden mixing: rms(total) = 0.72872E-01 rms(broyden)= 0.72593E-01 rms(prec ) = 0.85742E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1050 2.1148 2.1148 1.0852 1.0852 0.7934 0.7934 0.4265 0.4265 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.79904609 -Hartree energ DENC = -20490.12932999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.54869596 PAW double counting = 18975.37582142 -18830.98860576 entropy T*S EENTRO = 0.04504141 eigenvalues EBANDS = -2193.35759644 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46522170 eV energy without entropy = -383.51026311 energy(sigma->0) = -383.48023550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1339068E-01 (-0.7269735E-02) number of electron 183.9999978 magnetization augmentation part 6.1528725 magnetization Broyden mixing: rms(total) = 0.46672E-01 rms(broyden)= 0.46519E-01 rms(prec ) = 0.56927E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1966 2.5385 2.5385 1.0877 1.0877 0.9561 0.9561 0.8057 0.3998 0.3998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.79904609 -Hartree energ DENC = -20501.20335370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.72984503 PAW double counting = 18968.85688620 -18824.44547125 entropy T*S EENTRO = 0.04390431 eigenvalues EBANDS = -2182.47439331 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45183102 eV energy without entropy = -383.49573533 energy(sigma->0) = -383.46646579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.3298063E-02 (-0.1548231E-02) number of electron 183.9999978 magnetization augmentation part 6.1502741 magnetization Broyden mixing: rms(total) = 0.35894E-01 rms(broyden)= 0.35712E-01 rms(prec ) = 0.43094E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1965 2.7904 2.6781 1.1206 1.1206 1.0347 0.9255 0.9255 0.4766 0.4467 0.4467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.79904609 -Hartree energ DENC = -20518.66381853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.98329718 PAW double counting = 18948.35193901 -18803.90563005 entropy T*S EENTRO = 0.04403357 eigenvalues EBANDS = -2165.29910581 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44853296 eV energy without entropy = -383.49256652 energy(sigma->0) = -383.46321081 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3396073E-02 (-0.1705492E-02) number of electron 183.9999978 magnetization augmentation part 6.1497909 magnetization Broyden mixing: rms(total) = 0.20370E-01 rms(broyden)= 0.20303E-01 rms(prec ) = 0.26005E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2063 3.3051 2.5300 0.9688 0.9688 1.1229 1.1229 0.9759 0.7807 0.6401 0.4271 0.4271 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.79904609 -Hartree energ DENC = -20526.47506980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.07498974 PAW double counting = 18935.61349148 -18791.15842584 entropy T*S EENTRO = 0.04462490 eigenvalues EBANDS = -2157.59229121 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45192903 eV energy without entropy = -383.49655393 energy(sigma->0) = -383.46680400 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.6687336E-02 (-0.2926517E-03) number of electron 183.9999978 magnetization augmentation part 6.1487003 magnetization Broyden mixing: rms(total) = 0.16000E-01 rms(broyden)= 0.15977E-01 rms(prec ) = 0.20276E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2696 3.8001 2.4808 1.4984 1.0179 1.0179 1.1537 1.1537 0.8699 0.8699 0.4618 0.4618 0.4490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.79904609 -Hartree energ DENC = -20533.38525701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13565695 PAW double counting = 18921.97530974 -18777.51394900 entropy T*S EENTRO = 0.04563920 eigenvalues EBANDS = -2150.75676793 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45861637 eV energy without entropy = -383.50425556 energy(sigma->0) = -383.47382943 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1126942E-01 (-0.3380210E-03) number of electron 183.9999978 magnetization augmentation part 6.1477425 magnetization Broyden mixing: rms(total) = 0.10924E-01 rms(broyden)= 0.10868E-01 rms(prec ) = 0.13649E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2829 4.0801 2.4936 1.8533 1.0447 1.0447 1.1740 1.0288 0.9647 0.8157 0.8157 0.4579 0.4579 0.4465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.79904609 -Hartree energ DENC = -20541.38708736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19134473 PAW double counting = 18912.05963323 -18767.59704446 entropy T*S EENTRO = 0.04800887 eigenvalues EBANDS = -2142.82549248 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46988578 eV energy without entropy = -383.51789465 energy(sigma->0) = -383.48588874 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.7309839E-02 (-0.2354853E-03) number of electron 183.9999978 magnetization augmentation part 6.1481530 magnetization Broyden mixing: rms(total) = 0.10086E-01 rms(broyden)= 0.10065E-01 rms(prec ) = 0.12357E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2016 4.0765 2.4917 1.8497 1.0427 1.0427 1.1720 1.0502 0.9360 0.8290 0.8290 0.4584 0.4584 0.4478 0.1386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.79904609 -Hartree energ DENC = -20544.85291256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19805568 PAW double counting = 18908.67157299 -18764.20815484 entropy T*S EENTRO = 0.05043455 eigenvalues EBANDS = -2139.37694314 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47719562 eV energy without entropy = -383.52763018 energy(sigma->0) = -383.49400714 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1250698E-02 (-0.8120109E-04) number of electron 183.9999978 magnetization augmentation part 6.1483052 magnetization Broyden mixing: rms(total) = 0.10450E-01 rms(broyden)= 0.10446E-01 rms(prec ) = 0.12637E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2161 4.2285 2.5054 2.0036 0.9988 0.9988 1.1716 1.0225 1.0225 0.8351 0.8351 0.4584 0.4584 0.4479 0.6274 0.6274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.79904609 -Hartree energ DENC = -20545.12997386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19704693 PAW double counting = 18909.65545143 -18765.19213153 entropy T*S EENTRO = 0.05083867 eigenvalues EBANDS = -2139.10042966 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47844632 eV energy without entropy = -383.52928499 energy(sigma->0) = -383.49539254 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6539333E-03 (-0.1494559E-04) number of electron 183.9999978 magnetization augmentation part 6.1482769 magnetization Broyden mixing: rms(total) = 0.12613E-01 rms(broyden)= 0.12610E-01 rms(prec ) = 0.14967E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1888 4.2676 2.5060 2.0516 0.7584 1.0110 1.0110 1.1640 1.0308 1.0308 0.8292 0.8292 0.4586 0.4586 0.4496 0.5817 0.5817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.79904609 -Hartree energ DENC = -20545.78425721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20143365 PAW double counting = 18910.45652218 -18765.99307123 entropy T*S EENTRO = 0.05109307 eigenvalues EBANDS = -2138.45157240 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47910025 eV energy without entropy = -383.53019332 energy(sigma->0) = -383.49613128 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.8070485E-05 (-0.3551847E-05) number of electron 183.9999978 magnetization augmentation part 6.1482769 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.79904609 -Hartree energ DENC = -20545.78481386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20142124 PAW double counting = 18910.53217076 -18766.06872200 entropy T*S EENTRO = 0.05109888 eigenvalues EBANDS = -2138.45099888 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47909218 eV energy without entropy = -383.53019106 energy(sigma->0) = -383.49612514 -------------------------------------------------------------------------------------------------------- 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 -57.6076 2 -57.4487 3 -57.9873 4 -57.6831 5 -57.6007 6 -58.0483 7 -93.0917 8 -93.5442 9 -93.0725 10 -92.8103 11 -92.7950 12 -93.2134 13 -93.6056 14 -93.1719 15 -92.8492 16 -92.8497 17 -79.3920 18 -79.7346 19 -80.4536 20 -80.2641 21 -79.5381 22 -79.8519 23 -80.5254 24 -80.3267 25 -71.9866 26 -72.2348 27 -72.2812 28 -71.9744 29 -72.2256 30 -72.3638 31 -41.7249 32 -41.6295 33 -43.4365 34 -41.2440 35 -41.1976 36 -41.3070 37 -41.7852 38 -41.8185 39 -41.7531 40 -44.7778 41 -44.7092 42 -39.7727 43 -39.7517 44 -39.7211 45 -39.7841 46 -39.7455 47 -39.8244 48 -42.9376 49 -42.9577 50 -42.9285 51 -42.9847 52 -41.8006 53 -41.7152 54 -43.5696 55 -41.4297 56 -41.3609 57 -41.5012 58 -41.8430 59 -41.8714 60 -41.8187 61 -44.8525 62 -44.7669 63 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component: 1 10.181 13.538 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.538 18.002 0.002 0.004 -0.001 -0.006 -0.013 0.005 0.001 0.002 -4.318 0.001 -0.003 8.449 -0.003 0.005 0.003 0.004 0.001 -4.315 0.001 -0.003 8.444 -0.002 -0.001 -0.001 -0.003 0.001 -4.311 0.005 -0.002 8.437 -0.004 -0.006 8.449 -0.003 0.005 -18.668 0.005 -0.009 -0.010 -0.013 -0.003 8.444 -0.002 0.005 -18.659 0.003 0.004 0.005 0.005 -0.002 8.437 -0.009 0.003 -18.646 total augmentation occupancy for first ion, spin component: 1 7.246 -3.069 0.102 0.203 -0.039 0.015 0.032 -0.006 -3.069 1.328 -0.077 -0.160 0.037 -0.008 -0.018 0.004 0.102 -0.077 1.590 -0.000 -0.004 0.137 -0.003 0.005 0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.039 0.037 -0.004 0.001 1.599 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 5023.89652 3840.73580 5329.15385 626.41794 -454.67168 1363.59489 Hartree 7006.07990 5975.35351 7570.05428 526.39973 -382.11735 1315.14815 E(xc) -723.81607 -724.08073 -723.88412 0.27491 -0.29738 -0.07954 Local -14021.58767-11805.20331-14866.38436 -1144.85758 815.05338 -2680.53244 n-local -65.32568 -62.97312 -64.69187 0.03568 -0.28130 -1.27235 augment 10.97004 10.20684 10.07477 -0.36732 1.46507 -0.05731 Kinetic 2746.19367 2742.18866 2721.79563 -7.69422 20.79625 3.31812 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.8265380 -11.0096206 -11.1190866 0.2091448 -0.0530219 0.1195168 in kB -1.9273371 -1.9599294 -1.9794165 0.0372319 -0.0094390 0.0212763 external PRESSURE = -1.9555610 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.963E+02 -.308E+02 -.107E+03 -.952E+02 0.295E+02 0.103E+03 -.116E+01 0.137E+01 0.329E+01 0.266E-01 -.438E-02 0.180E-01 0.551E+02 0.183E+03 0.277E+02 -.548E+02 -.180E+03 -.274E+02 -.303E+00 -.302E+01 -.265E+00 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0.567E+02 -.133E+01 -.688E+01 -.167E+01 0.873E-02 0.648E-01 0.224E-01 -.757E+02 0.573E+02 -.448E+02 0.813E+02 -.614E+02 0.462E+02 -.567E+01 0.415E+01 -.147E+01 0.513E-01 -.364E-01 0.199E-01 -.702E+02 0.116E+02 0.648E+02 0.753E+02 -.101E+02 -.695E+02 -.515E+01 -.153E+01 0.477E+01 0.262E-01 -.192E-02 -.316E-01 -.350E+02 0.832E+02 -.331E+02 0.370E+02 -.885E+02 0.374E+02 -.195E+01 0.539E+01 -.432E+01 0.112E-01 -.400E-01 0.960E-02 ----------------------------------------------------------------------------------------------- 0.399E+02 -.592E+02 -.314E+02 0.568E-13 0.995E-13 -.497E-12 -.392E+02 0.586E+02 0.319E+02 -.581E+00 0.550E+00 -.531E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.23010 10.56449 4.71052 -0.000258 0.003121 -0.006974 7.78891 7.96144 3.97750 0.007995 -0.001018 0.003902 3.88310 9.14045 3.22911 0.001195 -0.004061 0.000915 19.57569 12.75138 7.48003 -0.000139 0.007134 0.003301 16.67862 11.59719 7.49814 0.019575 0.037717 -0.006014 18.07764 15.49366 7.47791 -0.000659 -0.007734 0.002128 7.84798 9.82505 4.08291 0.001642 0.004267 0.003560 4.82919 10.73479 3.49548 -0.006462 0.000450 -0.002106 10.59196 10.80928 5.22411 -0.013331 0.015918 -0.006431 13.26685 9.51996 5.23480 0.013488 -0.026125 -0.008792 11.02260 8.46673 7.09020 0.009605 -0.036284 -0.013487 18.39133 11.47484 6.76140 0.002922 0.018160 -0.009185 19.50536 14.48475 6.80743 -0.015016 -0.003796 -0.012125 19.30004 8.42243 6.70707 -0.016620 -0.003571 -0.003033 17.35308 6.39433 5.65101 0.030352 -0.005165 -0.006627 17.20057 7.31272 8.57624 0.023428 -0.004004 -0.023833 8.22660 10.48877 2.61645 -0.006053 -0.020523 0.004608 9.04741 10.23045 5.14775 0.000340 -0.004119 -0.010374 5.56436 11.25081 2.08128 0.005572 0.000358 -0.002228 3.76880 11.95807 3.89870 0.014619 -0.008916 0.003717 18.32220 11.64025 5.11620 -0.007802 0.016759 0.001122 18.98179 9.98022 7.12523 0.021363 -0.014912 0.007835 19.37568 14.26954 5.14999 0.019642 -0.003034 0.006259 20.93351 15.31147 7.04221 0.007905 0.012703 0.007571 11.63451 9.55068 5.84818 -0.015124 -0.000408 0.004363 10.14927 9.22338 8.37144 -0.009336 -0.015622 -0.012245 13.92517 11.11350 5.32738 0.002188 0.026041 -0.003318 17.94034 7.37885 6.97898 -0.003130 -0.001514 0.021187 18.25639 7.68797 9.88064 0.007581 -0.009086 0.014654 18.40472 5.14061 5.09206 0.003392 0.016972 -0.011672 5.88181 9.99259 5.58773 -0.001678 -0.002807 0.000227 6.46489 11.58120 5.07325 0.004442 0.002048 -0.004900 7.45992 10.88917 2.15529 -0.004816 0.005851 -0.011479 7.63452 7.50229 4.96560 -0.002876 -0.004638 -0.005395 8.74092 7.58141 3.57576 -0.010043 -0.002416 0.005793 6.98602 7.61930 3.30708 -0.006130 -0.001169 -0.001488 3.08760 9.26378 2.47842 -0.001538 0.004363 -0.002680 3.41713 8.78512 4.16184 -0.002238 0.004075 -0.002971 4.55549 8.34432 2.87479 -0.005362 0.001725 0.000689 5.00980 11.71295 1.43298 -0.003712 0.001583 -0.000302 2.91752 11.71067 4.28998 -0.005380 -0.003795 0.004334 11.08360 11.20840 3.87527 0.000945 0.001825 0.007107 10.55785 11.98598 6.13974 0.001100 0.004888 0.003572 13.98787 8.47166 6.02477 -0.001185 0.008214 -0.009189 13.33057 9.17343 3.78381 -0.006049 -0.010255 -0.012488 10.07816 7.48352 6.48631 0.002468 0.000496 -0.005291 12.20663 7.78203 7.67984 0.001747 -0.003696 -0.001156 9.20046 9.55271 8.20732 -0.028785 0.006019 -0.000980 10.62946 9.83067 9.03149 0.014253 0.029155 0.029440 14.61249 11.41306 4.63819 -0.013879 -0.007628 0.010523 14.10058 11.55748 6.22673 -0.035524 -0.009817 -0.052377 19.45160 12.78249 8.57629 0.003672 0.000135 -0.001751 20.59740 12.37557 7.29322 0.008119 0.006045 -0.001282 18.69202 12.48798 4.78917 -0.007606 -0.014429 0.003314 16.68333 11.39863 8.57898 0.001196 0.002831 0.050876 16.01736 10.85878 7.02067 0.034018 -0.017212 0.014272 16.24534 12.59740 7.33441 0.014726 -0.023702 0.010848 18.05492 16.50214 7.03718 -0.001333 0.003959 -0.002821 18.13925 15.60398 8.57196 -0.001689 0.003520 0.001955 17.11539 15.01018 7.24987 0.007715 0.007638 0.002924 19.61667 15.01738 4.58081 0.001841 0.002526 -0.006876 20.94387 16.01255 7.71142 0.001202 -0.000427 -0.003954 19.64664 8.32129 5.25577 -0.000345 0.002360 0.006831 20.47581 8.01483 7.52877 0.001943 0.003667 0.007055 16.10054 5.75422 6.14410 -0.006944 0.002804 0.003504 17.10870 7.25173 4.45717 -0.002984 -0.002165 0.003375 16.08471 8.30049 8.66899 -0.000081 -0.005852 0.013576 16.68401 5.92436 8.75173 0.006700 0.001059 0.004567 18.45388 8.65954 10.10466 0.001455 -0.006744 -0.008148 19.06699 7.10560 10.07688 -0.016393 0.020576 -0.002025 19.14349 5.36183 4.42803 -0.030559 -0.006005 0.018209 18.69136 4.38530 5.71050 -0.009286 0.005687 -0.012117 ----------------------------------------------------------------------------------- total drift: 0.036160 -0.030889 0.038390 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4790921833 eV energy without entropy= -383.5301910585 energy(sigma->0) = -383.49612514 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.492 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.671 1.493 0.013 2.178 5 0.673 1.506 0.017 2.195 6 0.672 1.504 0.017 2.193 7 0.667 0.959 0.333 1.959 8 0.672 0.958 0.317 1.947 9 0.677 0.961 0.265 1.904 10 0.678 0.984 0.238 1.901 11 0.679 0.981 0.234 1.895 12 0.666 0.960 0.335 1.962 13 0.672 0.959 0.318 1.949 14 0.673 0.966 0.275 1.914 15 0.679 0.981 0.236 1.895 16 0.680 0.980 0.237 1.897 17 1.244 2.950 0.010 4.204 18 1.236 2.970 0.005 4.211 19 1.241 2.954 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.948 0.010 4.202 22 1.234 2.978 0.005 4.217 23 1.242 2.953 0.010 4.204 24 1.245 2.944 0.010 4.200 25 0.974 2.190 0.006 3.169 26 0.963 2.229 0.014 3.207 27 0.964 2.235 0.014 3.213 28 0.975 2.197 0.006 3.178 29 0.961 2.245 0.014 3.221 30 0.964 2.235 0.014 3.213 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 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 0.164 59 0.161 0.002 0.000 0.164 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 0.152 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 0.166 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.77 3.03 91.90 total amount of memory used by VASP MPI-rank0 563004. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7972. 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): 597.906 User time (sec): 532.239 System time (sec): 65.667 Elapsed time (sec): 599.975 Maximum memory used (kb): 1281900. Average memory used (kb): N/A Minor page faults: 327429 Major page faults: 0 Voluntary context switches: 11332