vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 02:35:57 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 0.205 0.529 0.310- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.257 0.399 0.261- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.127 0.457 0.211- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.655 0.637 0.503- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.559 0.579 0.504- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.605 0.774 0.503- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.259 0.492 0.268- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.158 0.537 0.229- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.350 0.541 0.344- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.440 0.476 0.345- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.365 0.424 0.469- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.616 0.573 0.455- 22 1.65 21 1.65 5 1.87 4 1.88 13 0.653 0.724 0.458- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.646 0.421 0.451- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.581 0.319 0.381- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.576 0.365 0.576- 68 1.49 67 1.49 29 1.71 28 1.77 17 0.272 0.525 0.170- 33 0.98 7 1.65 18 0.299 0.512 0.339- 9 1.65 7 1.65 19 0.183 0.563 0.135- 40 0.97 8 1.68 20 0.123 0.598 0.256- 41 0.97 8 1.67 21 0.613 0.582 0.345- 54 0.98 12 1.65 22 0.635 0.499 0.479- 14 1.64 12 1.65 23 0.648 0.713 0.348- 61 0.97 13 1.68 24 0.700 0.765 0.474- 62 0.97 13 1.67 25 0.385 0.478 0.386- 10 1.74 9 1.75 11 1.76 26 0.336 0.462 0.554- 49 1.02 48 1.02 11 1.73 27 0.462 0.556 0.351- 50 1.02 51 1.02 10 1.73 28 0.601 0.368 0.469- 14 1.74 15 1.75 16 1.77 29 0.611 0.384 0.663- 69 1.02 70 1.02 16 1.71 30 0.616 0.256 0.344- 72 1.02 71 1.02 15 1.73 31 0.193 0.500 0.368- 1 1.10 32 0.213 0.580 0.334- 1 1.10 33 0.246 0.545 0.139- 17 0.98 34 0.252 0.376 0.327- 2 1.10 35 0.289 0.380 0.234- 2 1.10 36 0.230 0.381 0.216- 2 1.10 37 0.100 0.464 0.161- 3 1.10 38 0.111 0.440 0.273- 3 1.10 39 0.149 0.418 0.187- 3 1.10 40 0.164 0.586 0.091- 19 0.97 41 0.095 0.586 0.282- 20 0.97 42 0.367 0.561 0.254- 9 1.49 43 0.349 0.600 0.405- 9 1.49 44 0.464 0.424 0.397- 10 1.50 45 0.442 0.459 0.248- 10 1.49 46 0.333 0.375 0.428- 11 1.49 47 0.404 0.390 0.508- 11 1.49 48 0.304 0.478 0.543- 26 1.02 49 0.352 0.492 0.598- 26 1.02 50 0.485 0.571 0.305- 27 1.02 51 0.467 0.578 0.411- 27 1.02 52 0.651 0.639 0.576- 4 1.10 53 0.689 0.618 0.490- 4 1.10 54 0.626 0.624 0.323- 21 0.98 55 0.559 0.570 0.576- 5 1.10 56 0.537 0.542 0.472- 5 1.10 57 0.544 0.629 0.493- 5 1.10 58 0.604 0.825 0.473- 6 1.10 59 0.607 0.780 0.576- 6 1.10 60 0.573 0.750 0.488- 6 1.10 61 0.656 0.750 0.310- 23 0.97 62 0.701 0.800 0.518- 24 0.97 63 0.657 0.416 0.355- 14 1.50 64 0.685 0.400 0.506- 14 1.49 65 0.539 0.287 0.414- 15 1.49 66 0.573 0.362 0.301- 15 1.49 67 0.539 0.415 0.582- 16 1.49 68 0.559 0.296 0.588- 16 1.49 69 0.618 0.432 0.678- 29 1.02 70 0.638 0.355 0.676- 29 1.02 71 0.641 0.268 0.299- 30 1.02 72 0.626 0.219 0.385- 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) 0.205084700 0.528740710 0.309820350 0.257053810 0.398559090 0.261041970 0.126845480 0.457476510 0.211107320 0.655110260 0.637121850 0.502813780 0.558547790 0.579415990 0.504139700 0.605160540 0.774233850 0.502736070 0.259023150 0.491743380 0.268058760 0.158368880 0.537199060 0.228871850 0.350493100 0.540911770 0.344105320 0.439658200 0.476414350 0.344809010 0.364878060 0.423830070 0.468511880 0.615621510 0.573266190 0.454975290 0.652709620 0.723748290 0.457956590 0.645981170 0.420688640 0.451368220 0.581056170 0.319317430 0.380915030 0.575960070 0.365142370 0.576067840 0.271616450 0.524805490 0.170245040 0.299032770 0.511981280 0.338961720 0.182857370 0.562959460 0.134533820 0.123049340 0.598371370 0.255829920 0.613254180 0.581579060 0.345334790 0.635358310 0.498548820 0.479204060 0.648422150 0.713010620 0.347518010 0.700346360 0.765165590 0.473567590 0.385242920 0.478041000 0.385753640 0.335712250 0.461582470 0.553940600 0.461635280 0.556126910 0.350942250 0.600624150 0.368410310 0.469239050 0.611129190 0.383919320 0.662623950 0.616033270 0.256495240 0.343517480 0.193481440 0.500107860 0.368305040 0.212948460 0.579578640 0.333979920 0.246111560 0.544944130 0.139449650 0.251894920 0.375531430 0.326849600 0.288766140 0.379520720 0.234281220 0.230281060 0.381472360 0.216325830 0.100338470 0.463695560 0.161034450 0.111303420 0.439744310 0.273286190 0.149260060 0.417681190 0.187487800 0.164380210 0.586134250 0.091375770 0.094669920 0.585972030 0.281880260 0.366891940 0.560938140 0.254221210 0.349358440 0.599804970 0.405176020 0.463666050 0.424023150 0.397395530 0.441769120 0.459084710 0.248004660 0.333415690 0.374696190 0.428251490 0.404345030 0.389554800 0.507800640 0.304092800 0.478080200 0.542935930 0.351696900 0.492037240 0.597906210 0.484521720 0.571091310 0.305027550 0.467420490 0.578354390 0.410855810 0.650987920 0.638645090 0.575889830 0.689188900 0.618380320 0.490352720 0.625624730 0.623894450 0.323459810 0.558648800 0.569505040 0.576310510 0.536530710 0.542410820 0.472315720 0.544083610 0.629352850 0.493180580 0.604405900 0.824652260 0.473300990 0.607206310 0.779767300 0.575678460 0.573099020 0.750080400 0.487529860 0.656475540 0.750372790 0.309552060 0.700700860 0.800185300 0.518261480 0.657452850 0.415594350 0.354571040 0.685109040 0.400295370 0.506128670 0.539295840 0.287333320 0.413781990 0.572886050 0.362119600 0.301387130 0.538698740 0.414501720 0.582213640 0.558748970 0.295669940 0.587658630 0.617680120 0.432468000 0.677798310 0.638134520 0.354852090 0.676017220 0.640663600 0.267629680 0.299287380 0.625575500 0.218738260 0.384790410 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) 0.20508470 0.52874071 0.30982035 0.25705381 0.39855909 0.26104197 0.12684548 0.45747651 0.21110732 0.65511026 0.63712185 0.50281378 0.55854779 0.57941599 0.50413970 0.60516054 0.77423385 0.50273607 0.25902315 0.49174338 0.26805876 0.15836888 0.53719906 0.22887185 0.35049310 0.54091177 0.34410532 0.43965820 0.47641435 0.34480901 0.36487806 0.42383007 0.46851188 0.61562151 0.57326619 0.45497529 0.65270962 0.72374829 0.45795659 0.64598117 0.42068864 0.45136822 0.58105617 0.31931743 0.38091503 0.57596007 0.36514237 0.57606784 0.27161645 0.52480549 0.17024504 0.29903277 0.51198128 0.33896172 0.18285737 0.56295946 0.13453382 0.12304934 0.59837137 0.25582992 0.61325418 0.58157906 0.34533479 0.63535831 0.49854882 0.47920406 0.64842215 0.71301062 0.34751801 0.70034636 0.76516559 0.47356759 0.38524292 0.47804100 0.38575364 0.33571225 0.46158247 0.55394060 0.46163528 0.55612691 0.35094225 0.60062415 0.36841031 0.46923905 0.61112919 0.38391932 0.66262395 0.61603327 0.25649524 0.34351748 0.19348144 0.50010786 0.36830504 0.21294846 0.57957864 0.33397992 0.24611156 0.54494413 0.13944965 0.25189492 0.37553143 0.32684960 0.28876614 0.37952072 0.23428122 0.23028106 0.38147236 0.21632583 0.10033847 0.46369556 0.16103445 0.11130342 0.43974431 0.27328619 0.14926006 0.41768119 0.18748780 0.16438021 0.58613425 0.09137577 0.09466992 0.58597203 0.28188026 0.36689194 0.56093814 0.25422121 0.34935844 0.59980497 0.40517602 0.46366605 0.42402315 0.39739553 0.44176912 0.45908471 0.24800466 0.33341569 0.37469619 0.42825149 0.40434503 0.38955480 0.50780064 0.30409280 0.47808020 0.54293593 0.35169690 0.49203724 0.59790621 0.48452172 0.57109131 0.30502755 0.46742049 0.57835439 0.41085581 0.65098792 0.63864509 0.57588983 0.68918890 0.61838032 0.49035272 0.62562473 0.62389445 0.32345981 0.55864880 0.56950504 0.57631051 0.53653071 0.54241082 0.47231572 0.54408361 0.62935285 0.49318058 0.60440590 0.82465226 0.47330099 0.60720631 0.77976730 0.57567846 0.57309902 0.75008040 0.48752986 0.65647554 0.75037279 0.30955206 0.70070086 0.80018530 0.51826148 0.65745285 0.41559435 0.35457104 0.68510904 0.40029537 0.50612867 0.53929584 0.28733332 0.41378199 0.57288605 0.36211960 0.30138713 0.53869874 0.41450172 0.58221364 0.55874897 0.29566994 0.58765863 0.61768012 0.43246800 0.67779831 0.63813452 0.35485209 0.67601722 0.64066360 0.26762968 0.29928738 0.62557550 0.21873826 0.38479041 position of ions in cartesian coordinates (Angst): 6.15254100 10.57481420 4.64730525 7.71161430 7.97118180 3.91562955 3.80536440 9.14953020 3.16660980 19.65330780 12.74243700 7.54220670 16.75643370 11.58831980 7.56209550 18.15481620 15.48467700 7.54104105 7.77069450 9.83486760 4.02088140 4.75106640 10.74398120 3.43307775 10.51479300 10.81823540 5.16157980 13.18974600 9.52828700 5.17213515 10.94634180 8.47660140 7.02767820 18.46864530 11.46532380 6.82462935 19.58128860 14.47496580 6.86934885 19.37943510 8.41377280 6.77052330 17.43168510 6.38634860 5.71372545 17.27880210 7.30284740 8.64101760 8.14849350 10.49610980 2.55367560 8.97098310 10.23962560 5.08442580 5.48572110 11.25918920 2.01800730 3.69148020 11.96742740 3.83744880 18.39762540 11.63158120 5.18002185 19.06074930 9.97097640 7.18806090 19.45266450 14.26021240 5.21277015 21.01039080 15.30331180 7.10351385 11.55728760 9.56082000 5.78630460 10.07136750 9.23164940 8.30910900 13.84905840 11.12253820 5.26413375 18.01872450 7.36820620 7.03858575 18.33387570 7.67838640 9.93935925 18.48099810 5.12990480 5.15276220 5.80444320 10.00215720 5.52457560 6.38845380 11.59157280 5.00969880 7.38334680 10.89888260 2.09174475 7.55684760 7.51062860 4.90274400 8.66298420 7.59041440 3.51421830 6.90843180 7.62944720 3.24488745 3.01015410 9.27391120 2.41551675 3.33910260 8.79488620 4.09929285 4.47780180 8.35362380 2.81231700 4.93140630 11.72268500 1.37063655 2.84009760 11.71944060 4.22820390 11.00675820 11.21876280 3.81331815 10.48075320 11.99609940 6.07764030 13.90998150 8.48046300 5.96093295 13.25307360 9.18169420 3.72006990 10.00247070 7.49392380 6.42377235 12.13035090 7.79109600 7.61700960 9.12278400 9.56160400 8.14403895 10.55090700 9.84074480 8.96859315 14.53565160 11.42182620 4.57541325 14.02261470 11.56708780 6.16283715 19.52963760 12.77290180 8.63834745 20.67566700 12.36760640 7.35529080 18.76874190 12.47788900 4.85189715 16.75946400 11.39010080 8.64465765 16.09592130 10.84821640 7.08473580 16.32250830 12.58705700 7.39770870 18.13217700 16.49304520 7.09951485 18.21618930 15.59534600 8.63517690 17.19297060 15.00160800 7.31294790 19.69426620 15.00745580 4.64328090 21.02102580 16.00370600 7.77392220 19.72358550 8.31188700 5.31856560 20.55327120 8.00590740 7.59193005 16.17887520 5.74666640 6.20672985 17.18658150 7.24239200 4.52080695 16.16096220 8.29003440 8.73320460 16.76246910 5.91339880 8.81487945 18.53040360 8.64936000 10.16697465 19.14403560 7.09704180 10.14025830 19.21990800 5.35259360 4.48931070 18.76726500 4.37476520 5.77185615 -------------------------------------------------------------------------------------------------------- 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 563017. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7985. 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 2392 Maximum index for augmentation-charges 1426 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1448069E+04 (-0.4419345E+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 = 13993.03651558 -Hartree energ DENC = -19511.42540811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78020454 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00703761 eigenvalues EBANDS = -1103.17917085 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.06913096 eV energy without entropy = 1448.06209335 energy(sigma->0) = 1448.06678509 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223608E+04 (-0.1147025E+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 = 13993.03651558 -Hartree energ DENC = -19511.42540811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78020454 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05595576 eigenvalues EBANDS = -2326.83579218 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.46142777 eV energy without entropy = 224.40547201 energy(sigma->0) = 224.44277585 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5873062E+03 (-0.5841619E+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 = 13993.03651558 -Hartree energ DENC = -19511.42540811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78020454 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03443214 eigenvalues EBANDS = -2914.12047542 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.84477908 eV energy without entropy = -362.87921122 energy(sigma->0) = -362.85625646 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7061674E+02 (-0.7037849E+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 = 13993.03651558 -Hartree energ DENC = -19511.42540811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78020454 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03915914 eigenvalues EBANDS = -2984.74194739 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.46152405 eV energy without entropy = -433.50068319 energy(sigma->0) = -433.47457709 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1583848E+01 (-0.1581239E+01) number of electron 184.0000037 magnetization augmentation part 8.2860107 magnetization Broyden mixing: rms(total) = 0.42613E+01 rms(broyden)= 0.42588E+01 rms(prec ) = 0.44214E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.03651558 -Hartree energ DENC = -19511.42540811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78020454 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03934909 eigenvalues EBANDS = -2986.32598552 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.04537223 eV energy without entropy = -435.08472132 energy(sigma->0) = -435.05848860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4595665E+02 (-0.1480219E+02) number of electron 184.0000032 magnetization augmentation part 6.3920322 magnetization Broyden mixing: rms(total) = 0.20798E+01 rms(broyden)= 0.20790E+01 rms(prec ) = 0.21183E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1507 1.1507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.03651558 -Hartree energ DENC = -19940.15243639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.08867362 PAW double counting = 10123.45855659 -9977.96779640 entropy T*S EENTRO = 0.04820498 eigenvalues EBANDS = -2531.84214586 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.08872230 eV energy without entropy = -389.13692727 energy(sigma->0) = -389.10479062 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3466000E+01 (-0.1359809E+01) number of electron 184.0000032 magnetization augmentation part 6.1006200 magnetization Broyden mixing: rms(total) = 0.10405E+01 rms(broyden)= 0.10402E+01 rms(prec ) = 0.10657E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2881 1.2881 1.2881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.03651558 -Hartree energ DENC = -20082.99887732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.29839582 PAW double counting = 15016.87569319 -14872.10630489 entropy T*S EENTRO = 0.02648245 eigenvalues EBANDS = -2392.99633258 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.62272215 eV energy without entropy = -385.64920461 energy(sigma->0) = -385.63154964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1477437E+01 (-0.2127289E+00) number of electron 184.0000033 magnetization augmentation part 6.1962496 magnetization Broyden mixing: rms(total) = 0.43283E+00 rms(broyden)= 0.43276E+00 rms(prec ) = 0.45233E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4741 2.2726 1.0748 1.0748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.03651558 -Hartree energ DENC = -20156.35834984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.29196803 PAW double counting = 17240.08911929 -17095.53084857 entropy T*S EENTRO = 0.03889875 eigenvalues EBANDS = -2321.95429355 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.14528472 eV energy without entropy = -384.18418347 energy(sigma->0) = -384.15825097 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.5391729E+00 (-0.1712778E+00) number of electron 184.0000032 magnetization augmentation part 6.1682427 magnetization Broyden mixing: rms(total) = 0.13797E+00 rms(broyden)= 0.13781E+00 rms(prec ) = 0.15651E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3076 2.2863 1.0947 0.9247 0.9247 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.03651558 -Hartree energ DENC = -20239.04774570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.48685967 PAW double counting = 18925.98068056 -18781.73067410 entropy T*S EENTRO = 0.02380010 eigenvalues EBANDS = -2242.59725353 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60611182 eV energy without entropy = -383.62991192 energy(sigma->0) = -383.61404519 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.6908816E-01 (-0.3048704E-01) number of electron 184.0000031 magnetization augmentation part 6.1607247 magnetization Broyden mixing: rms(total) = 0.10514E+00 rms(broyden)= 0.10495E+00 rms(prec ) = 0.12213E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1913 2.3098 1.0854 1.0370 0.7622 0.7622 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.03651558 -Hartree energ DENC = -20255.23004595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.90062387 PAW double counting = 18982.84517805 -18838.56419225 entropy T*S EENTRO = 0.03374535 eigenvalues EBANDS = -2226.80055391 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53702366 eV energy without entropy = -383.57076902 energy(sigma->0) = -383.54827211 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.2211027E-01 (-0.2828122E-01) number of electron 184.0000032 magnetization augmentation part 6.1557604 magnetization Broyden mixing: rms(total) = 0.98627E-01 rms(broyden)= 0.98428E-01 rms(prec ) = 0.11609E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1776 2.2482 1.3330 1.0973 1.0973 0.9074 0.3824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.03651558 -Hartree energ DENC = -20264.43985579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.11695055 PAW double counting = 19010.58036460 -18866.27663274 entropy T*S EENTRO = 0.03845351 eigenvalues EBANDS = -2217.81241470 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51491339 eV energy without entropy = -383.55336690 energy(sigma->0) = -383.52773123 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2573709E-01 (-0.2320041E-01) number of electron 184.0000033 magnetization augmentation part 6.1595379 magnetization Broyden mixing: rms(total) = 0.90801E-01 rms(broyden)= 0.90538E-01 rms(prec ) = 0.10414E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1241 2.0985 1.8379 1.0618 1.0618 0.7367 0.7367 0.3350 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.03651558 -Hartree energ DENC = -20279.27538016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.34466200 PAW double counting = 18993.77686271 -18849.41535497 entropy T*S EENTRO = 0.04363332 eigenvalues EBANDS = -2203.24182040 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48917631 eV energy without entropy = -383.53280963 energy(sigma->0) = -383.50372075 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1654240E-01 (-0.1685190E-01) number of electron 184.0000031 magnetization augmentation part 6.1544872 magnetization Broyden mixing: rms(total) = 0.67157E-01 rms(broyden)= 0.66874E-01 rms(prec ) = 0.79930E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1041 2.1287 2.1287 1.0934 1.0934 0.7489 0.7489 0.4455 0.4455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.03651558 -Hartree energ DENC = -20288.76255044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.52106314 PAW double counting = 18984.89171697 -18840.50871586 entropy T*S EENTRO = 0.04368765 eigenvalues EBANDS = -2193.93605656 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47263391 eV energy without entropy = -383.51632156 energy(sigma->0) = -383.48719646 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1210516E-01 (-0.2605323E-02) number of electron 184.0000032 magnetization augmentation part 6.1528296 magnetization Broyden mixing: rms(total) = 0.33771E-01 rms(broyden)= 0.33594E-01 rms(prec ) = 0.44614E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2130 2.6161 2.6161 1.1057 1.1057 0.9040 0.9040 0.8596 0.4027 0.4027 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.03651558 -Hartree energ DENC = -20300.73052028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.71800499 PAW double counting = 18977.66624310 -18833.25642974 entropy T*S EENTRO = 0.04091249 eigenvalues EBANDS = -2182.17696049 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46052875 eV energy without entropy = -383.50144124 energy(sigma->0) = -383.47416624 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2508326E-02 (-0.1438436E-02) number of electron 184.0000032 magnetization augmentation part 6.1507260 magnetization Broyden mixing: rms(total) = 0.20513E-01 rms(broyden)= 0.20453E-01 rms(prec ) = 0.27923E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2172 2.9825 2.5857 1.1329 1.1329 1.0662 0.9271 0.9271 0.5790 0.4193 0.4193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.03651558 -Hartree energ DENC = -20319.71912059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.99196244 PAW double counting = 18953.20268310 -18808.75539838 entropy T*S EENTRO = 0.04028267 eigenvalues EBANDS = -2163.49665084 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45802042 eV energy without entropy = -383.49830309 energy(sigma->0) = -383.47144798 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.5673184E-02 (-0.6280513E-03) number of electron 184.0000032 magnetization augmentation part 6.1495539 magnetization Broyden mixing: rms(total) = 0.20171E-01 rms(broyden)= 0.20148E-01 rms(prec ) = 0.25281E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2359 3.4340 2.5245 1.1503 1.1503 1.0102 1.0102 0.9767 0.7600 0.7600 0.4095 0.4095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.03651558 -Hartree energ DENC = -20327.45718485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.07570480 PAW double counting = 18939.70344921 -18795.24954174 entropy T*S EENTRO = 0.04072631 eigenvalues EBANDS = -2155.85506851 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46369360 eV energy without entropy = -383.50441992 energy(sigma->0) = -383.47726904 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.8250078E-02 (-0.2427518E-03) number of electron 184.0000032 magnetization augmentation part 6.1487674 magnetization Broyden mixing: rms(total) = 0.13224E-01 rms(broyden)= 0.13180E-01 rms(prec ) = 0.17247E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2901 3.9253 2.4588 1.4809 1.1771 1.1771 1.0590 1.0590 0.8450 0.8450 0.6279 0.4132 0.4132 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.03651558 -Hartree energ DENC = -20334.90538559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13179643 PAW double counting = 18923.95260571 -18779.49071836 entropy T*S EENTRO = 0.04048713 eigenvalues EBANDS = -2148.47895019 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47194368 eV energy without entropy = -383.51243081 energy(sigma->0) = -383.48543939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.9994223E-02 (-0.2321317E-03) number of electron 184.0000032 magnetization augmentation part 6.1484737 magnetization Broyden mixing: rms(total) = 0.81430E-02 rms(broyden)= 0.81066E-02 rms(prec ) = 0.10610E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3774 4.5149 2.4896 2.2797 1.2479 1.0754 1.0754 1.0087 1.0087 0.8836 0.8836 0.6125 0.4134 0.4134 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.03651558 -Hartree energ DENC = -20341.36457286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17589058 PAW double counting = 18918.63305908 -18774.17047975 entropy T*S EENTRO = 0.04046128 eigenvalues EBANDS = -2142.07451741 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48193790 eV energy without entropy = -383.52239918 energy(sigma->0) = -383.49542500 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1083179E-01 (-0.1470790E-03) number of electron 184.0000032 magnetization augmentation part 6.1485321 magnetization Broyden mixing: rms(total) = 0.47972E-02 rms(broyden)= 0.47818E-02 rms(prec ) = 0.62091E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4755 5.7709 2.7534 2.4209 1.1223 1.1223 1.2897 1.1200 1.1200 0.8424 0.8424 0.7944 0.6318 0.4134 0.4134 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.03651558 -Hartree energ DENC = -20346.15357410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18629588 PAW double counting = 18916.32453145 -18771.86228929 entropy T*S EENTRO = 0.04037234 eigenvalues EBANDS = -2137.30632716 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49276969 eV energy without entropy = -383.53314204 energy(sigma->0) = -383.50622714 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6239327E-02 (-0.6784808E-04) number of electron 184.0000032 magnetization augmentation part 6.1485999 magnetization Broyden mixing: rms(total) = 0.49123E-02 rms(broyden)= 0.49006E-02 rms(prec ) = 0.56551E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4587 5.9955 2.8397 2.4989 1.2398 1.2398 1.1533 1.0594 1.0594 0.8562 0.8562 0.8329 0.8329 0.4135 0.4135 0.5895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.03651558 -Hartree energ DENC = -20348.61363127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19144584 PAW double counting = 18917.17549827 -18772.71248595 entropy T*S EENTRO = 0.04036040 eigenvalues EBANDS = -2134.85841748 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49900902 eV energy without entropy = -383.53936942 energy(sigma->0) = -383.51246249 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3751813E-02 (-0.1712087E-04) number of electron 184.0000032 magnetization augmentation part 6.1483174 magnetization Broyden mixing: rms(total) = 0.38106E-02 rms(broyden)= 0.38100E-02 rms(prec ) = 0.44185E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5534 6.6615 3.2073 2.4637 1.6512 1.6512 1.2782 1.0692 1.0692 0.9632 0.9632 0.8414 0.8414 0.4135 0.4135 0.7450 0.6214 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.03651558 -Hartree energ DENC = -20349.22277688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19035079 PAW double counting = 18922.21793367 -18777.75533264 entropy T*S EENTRO = 0.04024117 eigenvalues EBANDS = -2134.25139813 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50276083 eV energy without entropy = -383.54300200 energy(sigma->0) = -383.51617455 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.5330513E-02 (-0.4758734E-04) number of electron 184.0000032 magnetization augmentation part 6.1483976 magnetization Broyden mixing: rms(total) = 0.24628E-02 rms(broyden)= 0.24597E-02 rms(prec ) = 0.27317E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5430 7.0771 3.2961 2.2556 2.2556 1.2025 1.2025 1.1129 1.1129 0.9681 0.9681 0.8385 0.8385 0.8321 0.8321 0.4135 0.4135 0.6119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.03651558 -Hartree energ DENC = -20349.87465254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18046174 PAW double counting = 18927.91814206 -18783.45402075 entropy T*S EENTRO = 0.04009092 eigenvalues EBANDS = -2133.59633395 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50809134 eV energy without entropy = -383.54818227 energy(sigma->0) = -383.52145499 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.8359808E-03 (-0.4085534E-05) number of electron 184.0000032 magnetization augmentation part 6.1483648 magnetization Broyden mixing: rms(total) = 0.19536E-02 rms(broyden)= 0.19512E-02 rms(prec ) = 0.21809E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5464 7.2915 3.3756 2.3215 2.3215 1.2060 1.2060 1.0600 1.0600 1.1909 1.1909 0.8739 0.8739 0.8136 0.8136 0.7975 0.4135 0.4135 0.6126 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.03651558 -Hartree energ DENC = -20350.01380473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17949416 PAW double counting = 18927.36329613 -18782.89882312 entropy T*S EENTRO = 0.04009345 eigenvalues EBANDS = -2133.45740440 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50892733 eV energy without entropy = -383.54902077 energy(sigma->0) = -383.52229181 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7732544E-03 (-0.5713827E-05) number of electron 184.0000032 magnetization augmentation part 6.1482650 magnetization Broyden mixing: rms(total) = 0.10491E-02 rms(broyden)= 0.10458E-02 rms(prec ) = 0.12928E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5734 7.5893 3.7894 2.3675 2.3675 1.2989 1.2989 1.1864 1.1864 1.0173 1.0173 1.0681 0.8725 0.8725 0.8375 0.8375 0.8465 0.4135 0.4135 0.6139 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.03651558 -Hartree energ DENC = -20350.05044072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17697684 PAW double counting = 18926.28298046 -18781.81836837 entropy T*S EENTRO = 0.04009164 eigenvalues EBANDS = -2133.41916162 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50970058 eV energy without entropy = -383.54979222 energy(sigma->0) = -383.52306446 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.1007321E-02 (-0.3009488E-05) number of electron 184.0000032 magnetization augmentation part 6.1482658 magnetization Broyden mixing: rms(total) = 0.79921E-03 rms(broyden)= 0.79905E-03 rms(prec ) = 0.96737E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6342 8.0504 4.3361 2.5661 2.5661 1.5101 1.5101 1.0335 1.0335 1.0915 1.0915 1.1166 1.0071 1.0071 0.8645 0.8645 0.7980 0.7980 0.4135 0.4135 0.6129 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.03651558 -Hartree energ DENC = -20350.13293717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17518912 PAW double counting = 18926.53728772 -18782.07279579 entropy T*S EENTRO = 0.04006319 eigenvalues EBANDS = -2133.33573615 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51070790 eV energy without entropy = -383.55077109 energy(sigma->0) = -383.52406230 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.7162636E-03 (-0.3145673E-05) number of electron 184.0000032 magnetization augmentation part 6.1482820 magnetization Broyden mixing: rms(total) = 0.51620E-03 rms(broyden)= 0.51556E-03 rms(prec ) = 0.61045E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6604 8.1148 4.9508 2.5850 2.5850 1.5899 1.5899 1.3348 1.0452 1.0452 1.1239 1.1239 1.0966 1.0966 0.8676 0.8676 0.4135 0.4135 0.7945 0.7945 0.8209 0.6134 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.03651558 -Hartree energ DENC = -20350.19892275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17430531 PAW double counting = 18926.33285049 -18781.86834883 entropy T*S EENTRO = 0.04002816 eigenvalues EBANDS = -2133.26955773 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51142416 eV energy without entropy = -383.55145233 energy(sigma->0) = -383.52476689 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2463521E-03 (-0.6123808E-06) number of electron 184.0000032 magnetization augmentation part 6.1482539 magnetization Broyden mixing: rms(total) = 0.34875E-03 rms(broyden)= 0.34848E-03 rms(prec ) = 0.41357E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7134 8.5309 5.3262 3.0429 2.5488 2.0603 1.5159 1.5159 1.0432 1.0432 1.0980 1.0980 1.2230 0.4135 0.4135 0.8717 0.8717 1.0059 0.9191 0.9191 0.8109 0.8109 0.6132 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.03651558 -Hartree energ DENC = -20350.22097028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17427641 PAW double counting = 18926.34760717 -18781.88333080 entropy T*S EENTRO = 0.04000360 eigenvalues EBANDS = -2133.24747781 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51167052 eV energy without entropy = -383.55167412 energy(sigma->0) = -383.52500505 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1805848E-03 (-0.6969661E-06) number of electron 184.0000032 magnetization augmentation part 6.1482527 magnetization Broyden mixing: rms(total) = 0.23483E-03 rms(broyden)= 0.23372E-03 rms(prec ) = 0.26846E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7099 8.5943 5.6985 3.0755 2.4061 2.2741 1.3977 1.3977 1.4069 1.0566 1.0566 1.1213 1.1213 0.4135 0.4135 1.0701 1.0701 0.8750 0.8750 0.8718 0.8718 0.8233 0.8233 0.6132 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.03651558 -Hartree energ DENC = -20350.24980871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17429910 PAW double counting = 18925.62312697 -18781.15887950 entropy T*S EENTRO = 0.03997847 eigenvalues EBANDS = -2133.21878861 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51185110 eV energy without entropy = -383.55182957 energy(sigma->0) = -383.52517726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3715487E-04 (-0.2204042E-06) number of electron 184.0000032 magnetization augmentation part 6.1482573 magnetization Broyden mixing: rms(total) = 0.25479E-03 rms(broyden)= 0.25438E-03 rms(prec ) = 0.28403E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7059 8.6012 5.8155 3.0340 2.3719 2.2213 2.2213 1.3315 1.3315 1.0402 1.0402 1.1688 1.1688 0.4135 0.4135 0.8704 0.8704 1.0614 1.0614 0.6133 0.8681 0.8681 0.9384 0.8084 0.8084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.03651558 -Hartree energ DENC = -20350.25165278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17419007 PAW double counting = 18925.64217273 -18781.17796472 entropy T*S EENTRO = 0.03997210 eigenvalues EBANDS = -2133.21682684 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51188826 eV energy without entropy = -383.55186035 energy(sigma->0) = -383.52521229 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.4592200E-04 (-0.2297821E-06) number of electron 184.0000032 magnetization augmentation part 6.1482650 magnetization Broyden mixing: rms(total) = 0.21593E-03 rms(broyden)= 0.21547E-03 rms(prec ) = 0.23358E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7502 8.7291 6.2904 3.7327 2.6767 2.3022 2.3022 1.1688 1.1688 1.0470 1.0470 1.1655 1.1655 1.1995 1.1995 0.4135 0.4135 0.8683 0.8683 1.0483 1.0483 0.6132 0.8094 0.8094 0.8336 0.8336 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.03651558 -Hartree energ DENC = -20350.26141477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17416596 PAW double counting = 18925.73373385 -18781.26954567 entropy T*S EENTRO = 0.03996076 eigenvalues EBANDS = -2133.20705549 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51193418 eV energy without entropy = -383.55189494 energy(sigma->0) = -383.52525443 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1953284E-04 (-0.1132986E-06) number of electron 184.0000032 magnetization augmentation part 6.1482624 magnetization Broyden mixing: rms(total) = 0.17261E-03 rms(broyden)= 0.17236E-03 rms(prec ) = 0.18629E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7466 8.7110 6.4597 3.8337 2.5615 2.2960 2.2960 1.5230 1.5230 1.2333 1.2333 1.0250 1.0250 1.0832 1.0832 0.4135 0.4135 1.0963 1.0963 0.8682 0.8682 0.6132 0.8079 0.8079 0.8640 0.8640 0.8113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.03651558 -Hartree energ DENC = -20350.26975960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17422587 PAW double counting = 18925.71503046 -18781.25082664 entropy T*S EENTRO = 0.03995004 eigenvalues EBANDS = -2133.19879502 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51195371 eV energy without entropy = -383.55190375 energy(sigma->0) = -383.52527039 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.8438055E-05 (-0.8331488E-07) number of electron 184.0000032 magnetization augmentation part 6.1482624 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.03651558 -Hartree energ DENC = -20350.27069024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17425343 PAW double counting = 18925.75405693 -18781.28981394 entropy T*S EENTRO = 0.03994314 eigenvalues EBANDS = -2133.19793264 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51196215 eV energy without entropy = -383.55190529 energy(sigma->0) = -383.52527653 -------------------------------------------------------------------------------------------------------- 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 -57.5726 2 -57.4061 3 -57.9592 4 -57.6640 5 -57.5782 6 -58.0317 7 -93.0507 8 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-.194E+01 0.538E+01 -.431E+01 -.232E-04 0.115E-03 0.275E-04 ----------------------------------------------------------------------------------------------- 0.392E+02 -.587E+02 -.327E+02 0.512E-12 0.369E-12 -.121E-12 -.392E+02 0.587E+02 0.327E+02 0.216E-02 -.199E-02 0.147E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.15254 10.57481 4.64731 0.001569 0.001600 0.003100 7.71161 7.97118 3.91563 -0.009512 -0.000833 0.001981 3.80536 9.14953 3.16661 -0.004513 0.000571 -0.001267 19.65331 12.74244 7.54221 0.006011 -0.008933 -0.005934 16.75643 11.58832 7.56210 0.000542 -0.009133 0.018049 18.15482 15.48468 7.54104 0.001340 0.005536 0.000828 7.77069 9.83487 4.02088 0.001419 -0.004522 0.009192 4.75107 10.74398 3.43308 0.007975 0.006785 -0.000091 10.51479 10.81824 5.16158 0.035801 0.021351 0.011206 13.18975 9.52829 5.17214 -0.013745 0.014387 -0.012963 10.94634 8.47660 7.02768 0.009889 0.025132 0.015950 18.46865 11.46532 6.82463 -0.005880 0.021231 -0.002230 19.58129 14.47497 6.86935 0.024624 0.024688 0.021338 19.37944 8.41377 6.77052 -0.062788 -0.023414 -0.070135 17.43169 6.38635 5.71373 0.053064 -0.127894 -0.069356 17.27880 7.30285 8.64102 -0.173800 -0.070290 -0.379896 8.14849 10.49611 2.55368 0.001324 -0.003074 -0.013494 8.97098 10.23963 5.08443 -0.030127 -0.008807 -0.007412 5.48572 11.25919 2.01801 -0.005044 -0.004520 0.003347 3.69148 11.96743 3.83745 0.001968 -0.002281 0.002375 18.39763 11.63158 5.18002 -0.003392 0.003745 0.006897 19.06075 9.97098 7.18806 0.014355 -0.009138 0.020990 19.45266 14.26021 5.21277 -0.005639 -0.011912 -0.011273 21.01039 15.30331 7.10351 -0.015214 0.009123 0.006971 11.55729 9.56082 5.78630 0.013413 -0.002415 -0.003100 10.07137 9.23165 8.30911 -0.009021 -0.006212 -0.001319 13.84906 11.12254 5.26413 -0.011068 -0.003783 0.003591 18.01872 7.36821 7.03859 0.026882 0.090269 0.251686 18.33388 7.67839 9.93936 0.173159 0.041940 0.129268 18.48100 5.12990 5.15276 -0.044630 0.050968 -0.007634 5.80444 10.00216 5.52458 0.002238 0.007125 -0.004747 6.38845 11.59157 5.00970 -0.001505 -0.003342 -0.004346 7.38335 10.89888 2.09174 0.001602 -0.002111 -0.000099 7.55685 7.51063 4.90274 -0.003177 -0.003038 0.004579 8.66298 7.59041 3.51422 0.004185 -0.002636 -0.000536 6.90843 7.62945 3.24489 -0.000470 0.002320 0.000952 3.01015 9.27391 2.41552 -0.000097 0.000823 0.000090 3.33910 8.79489 4.09929 -0.004052 -0.000305 0.000428 4.47780 8.35362 2.81232 -0.002192 -0.001116 0.000460 4.93141 11.72269 1.37064 -0.007248 0.003509 -0.002900 2.84010 11.71944 4.22820 -0.003314 -0.003083 0.003984 11.00676 11.21876 3.81332 -0.002703 0.001055 0.007091 10.48075 11.99610 6.07764 -0.002931 -0.009027 -0.006617 13.90998 8.48046 5.96093 0.000270 -0.011462 0.000022 13.25307 9.18169 3.72007 0.000342 -0.003317 0.004831 10.00247 7.49392 6.42377 -0.006354 -0.011278 -0.005791 12.13035 7.79110 7.61701 0.000173 -0.000144 -0.002703 9.12278 9.56160 8.14404 0.009320 -0.006663 -0.002814 10.55091 9.84074 8.96859 -0.005106 0.000093 -0.004832 14.53565 11.42183 4.57541 0.009971 -0.003619 -0.008625 14.02261 11.56709 6.16284 -0.006497 -0.004110 -0.010517 19.52964 12.77290 8.63835 0.002584 0.003414 0.004190 20.67567 12.36761 7.35529 -0.000013 0.007840 -0.002125 18.76874 12.47789 4.85190 -0.004619 -0.005681 0.003012 16.75946 11.39010 8.64466 0.000865 0.007811 -0.002747 16.09592 10.84822 7.08474 0.008078 0.000526 0.009742 16.32251 12.58706 7.39771 0.001403 -0.005407 0.002915 18.13218 16.49305 7.09951 0.000947 -0.000708 0.001375 18.21619 15.59535 8.63518 0.001304 0.002211 -0.001712 17.19297 15.00161 7.31295 -0.007789 0.000165 0.001295 19.69427 15.00746 4.64328 0.003809 0.006541 -0.005728 21.02103 16.00371 7.77392 -0.002751 -0.013607 -0.014739 19.72359 8.31189 5.31857 0.010719 0.005820 0.012384 20.55327 8.00591 7.59193 0.024231 -0.002323 0.027367 16.17888 5.74667 6.20673 -0.012351 0.006136 0.010680 17.18658 7.24239 4.52081 -0.003270 0.018301 -0.015047 16.16096 8.29003 8.73320 0.024689 -0.015915 0.024473 16.76247 5.91340 8.81488 0.018947 0.010880 0.024255 18.53040 8.64936 10.16697 -0.011856 0.028904 0.017263 19.14404 7.09704 10.14026 0.001493 -0.015360 0.012529 19.21991 5.35259 4.48931 -0.014944 -0.007956 0.012494 18.76726 4.37477 5.77186 -0.002888 -0.001426 -0.010453 ----------------------------------------------------------------------------------- total drift: -0.014247 -0.019300 0.015219 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5119621489 eV energy without entropy= -383.5519052865 energy(sigma->0) = -383.52527653 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.491 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.493 0.013 2.178 5 0.672 1.505 0.017 2.194 6 0.672 1.504 0.017 2.193 7 0.667 0.959 0.333 1.960 8 0.672 0.958 0.317 1.947 9 0.677 0.961 0.266 1.904 10 0.678 0.983 0.238 1.900 11 0.679 0.981 0.235 1.895 12 0.666 0.960 0.335 1.962 13 0.672 0.959 0.318 1.949 14 0.674 0.966 0.275 1.915 15 0.679 0.982 0.237 1.897 16 0.680 0.980 0.236 1.896 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.212 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.949 0.010 4.203 22 1.234 2.978 0.005 4.217 23 1.242 2.953 0.010 4.205 24 1.245 2.943 0.010 4.199 25 0.974 2.194 0.006 3.174 26 0.963 2.234 0.014 3.211 27 0.964 2.236 0.014 3.213 28 0.974 2.195 0.006 3.175 29 0.963 2.240 0.014 3.217 30 0.964 2.233 0.014 3.210 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 0.154 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 0.165 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 0.153 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.152 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.152 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.77 3.03 91.90 total amount of memory used by VASP MPI-rank0 563017. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7985. 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): 702.637 User time (sec): 632.448 System time (sec): 70.189 Elapsed time (sec): 705.299 Maximum memory used (kb): 1306752. Average memory used (kb): N/A Minor page faults: 375467 Major page faults: 0 Voluntary context switches: 12561