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 01:22:55 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 36 1.10 35 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 0.351 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 1.76 16 0.576 0.365 0.576- 68 1.49 67 1.49 29 1.72 28 1.76 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- 48 1.02 49 1.02 11 1.73 27 0.462 0.556 0.351- 51 1.02 50 1.02 10 1.73 28 0.601 0.368 0.470- 14 1.74 15 1.76 16 1.76 29 0.611 0.384 0.663- 69 1.02 70 1.02 16 1.72 30 0.616 0.257 0.344- 71 1.02 72 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 0.569 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 0.433 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) 0.205072690 0.528732960 0.309831850 0.257054360 0.398579710 0.261011280 0.126847900 0.457473960 0.211098920 0.655097940 0.637080960 0.502814990 0.558530460 0.579414100 0.504087120 0.605164680 0.774229240 0.502732210 0.259008160 0.491760130 0.268077330 0.158369900 0.537210280 0.228861870 0.350508910 0.540950940 0.344099450 0.439645120 0.476424510 0.344802960 0.364879160 0.423845120 0.468523230 0.615610030 0.573254940 0.454950790 0.652740550 0.723748500 0.458012610 0.645916810 0.420662520 0.451307750 0.581091470 0.319208190 0.380890350 0.575887010 0.365124990 0.575651220 0.271620880 0.524848770 0.170266260 0.299028740 0.511980940 0.338974870 0.182870720 0.562975340 0.134559300 0.123049310 0.598376710 0.255783950 0.613294290 0.581568560 0.345307040 0.635343240 0.498529600 0.479212710 0.648418750 0.713000680 0.347502280 0.700344190 0.765142970 0.473613070 0.385246020 0.478036200 0.385704530 0.335714870 0.461596100 0.553921330 0.461624860 0.556119180 0.350988830 0.600620610 0.368478410 0.469512460 0.611148450 0.383920120 0.662801850 0.616044600 0.256546890 0.343583600 0.193485040 0.500100400 0.368301990 0.212940910 0.579552110 0.333997920 0.246101600 0.544943490 0.139467400 0.251903590 0.375558040 0.326825670 0.288771320 0.379519440 0.234255080 0.230287300 0.381452380 0.216320070 0.100336910 0.463687240 0.161034340 0.111313450 0.439739970 0.273291370 0.149269820 0.417682690 0.187478320 0.164395990 0.586126730 0.091368300 0.094670630 0.585987170 0.281852310 0.366872060 0.560906860 0.254233770 0.349352960 0.599763640 0.405124200 0.463668330 0.424051930 0.397420340 0.441773630 0.459123770 0.248073370 0.333386380 0.374674510 0.428251350 0.404325870 0.389557450 0.507804380 0.304102960 0.478100820 0.542968830 0.351706570 0.492019910 0.597897680 0.484507870 0.571117900 0.305071520 0.467449960 0.578354660 0.410869390 0.650980490 0.638649340 0.575901890 0.689174670 0.618352560 0.490378620 0.625635760 0.623906390 0.323452910 0.558660510 0.569480810 0.576214080 0.536503040 0.542447130 0.472257370 0.544085650 0.629362130 0.493161060 0.604405990 0.824646410 0.473302620 0.607212700 0.779744150 0.575674240 0.573099390 0.750061560 0.487515580 0.656473990 0.750388580 0.309551210 0.700706500 0.800164150 0.518258340 0.657463300 0.415592130 0.354562090 0.685112930 0.400280150 0.506133750 0.539279920 0.287293430 0.413780550 0.572874090 0.362120630 0.301348630 0.538724770 0.414526040 0.582197170 0.558736520 0.295696070 0.587676280 0.617703360 0.432538490 0.677837870 0.638171720 0.354800680 0.676029020 0.640661970 0.267623360 0.299362820 0.625592780 0.218786140 0.384818390 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) 0.20507269 0.52873296 0.30983185 0.25705436 0.39857971 0.26101128 0.12684790 0.45747396 0.21109892 0.65509794 0.63708096 0.50281499 0.55853046 0.57941410 0.50408712 0.60516468 0.77422924 0.50273221 0.25900816 0.49176013 0.26807733 0.15836990 0.53721028 0.22886187 0.35050891 0.54095094 0.34409945 0.43964512 0.47642451 0.34480296 0.36487916 0.42384512 0.46852323 0.61561003 0.57325494 0.45495079 0.65274055 0.72374850 0.45801261 0.64591681 0.42066252 0.45130775 0.58109147 0.31920819 0.38089035 0.57588701 0.36512499 0.57565122 0.27162088 0.52484877 0.17026626 0.29902874 0.51198094 0.33897487 0.18287072 0.56297534 0.13455930 0.12304931 0.59837671 0.25578395 0.61329429 0.58156856 0.34530704 0.63534324 0.49852960 0.47921271 0.64841875 0.71300068 0.34750228 0.70034419 0.76514297 0.47361307 0.38524602 0.47803620 0.38570453 0.33571487 0.46159610 0.55392133 0.46162486 0.55611918 0.35098883 0.60062061 0.36847841 0.46951246 0.61114845 0.38392012 0.66280185 0.61604460 0.25654689 0.34358360 0.19348504 0.50010040 0.36830199 0.21294091 0.57955211 0.33399792 0.24610160 0.54494349 0.13946740 0.25190359 0.37555804 0.32682567 0.28877132 0.37951944 0.23425508 0.23028730 0.38145238 0.21632007 0.10033691 0.46368724 0.16103434 0.11131345 0.43973997 0.27329137 0.14926982 0.41768269 0.18747832 0.16439599 0.58612673 0.09136830 0.09467063 0.58598717 0.28185231 0.36687206 0.56090686 0.25423377 0.34935296 0.59976364 0.40512420 0.46366833 0.42405193 0.39742034 0.44177363 0.45912377 0.24807337 0.33338638 0.37467451 0.42825135 0.40432587 0.38955745 0.50780438 0.30410296 0.47810082 0.54296883 0.35170657 0.49201991 0.59789768 0.48450787 0.57111790 0.30507152 0.46744996 0.57835466 0.41086939 0.65098049 0.63864934 0.57590189 0.68917467 0.61835256 0.49037862 0.62563576 0.62390639 0.32345291 0.55866051 0.56948081 0.57621408 0.53650304 0.54244713 0.47225737 0.54408565 0.62936213 0.49316106 0.60440599 0.82464641 0.47330262 0.60721270 0.77974415 0.57567424 0.57309939 0.75006156 0.48751558 0.65647399 0.75038858 0.30955121 0.70070650 0.80016415 0.51825834 0.65746330 0.41559213 0.35456209 0.68511293 0.40028015 0.50613375 0.53927992 0.28729343 0.41378055 0.57287409 0.36212063 0.30134863 0.53872477 0.41452604 0.58219717 0.55873652 0.29569607 0.58767628 0.61770336 0.43253849 0.67783787 0.63817172 0.35480068 0.67602902 0.64066197 0.26762336 0.29936282 0.62559278 0.21878614 0.38481839 position of ions in cartesian coordinates (Angst): 6.15218070 10.57465920 4.64747775 7.71163080 7.97159420 3.91516920 3.80543700 9.14947920 3.16648380 19.65293820 12.74161920 7.54222485 16.75591380 11.58828200 7.56130680 18.15494040 15.48458480 7.54098315 7.77024480 9.83520260 4.02115995 4.75109700 10.74420560 3.43292805 10.51526730 10.81901880 5.16149175 13.18935360 9.52849020 5.17204440 10.94637480 8.47690240 7.02784845 18.46830090 11.46509880 6.82426185 19.58221650 14.47497000 6.87018915 19.37750430 8.41325040 6.76961625 17.43274410 6.38416380 5.71335525 17.27661030 7.30249980 8.63476830 8.14862640 10.49697540 2.55399390 8.97086220 10.23961880 5.08462305 5.48612160 11.25950680 2.01838950 3.69147930 11.96753420 3.83675925 18.39882870 11.63137120 5.17960560 19.06029720 9.97059200 7.18819065 19.45256250 14.26001360 5.21253420 21.01032570 15.30285940 7.10419605 11.55738060 9.56072400 5.78556795 10.07144610 9.23192200 8.30881995 13.84874580 11.12238360 5.26483245 18.01861830 7.36956820 7.04268690 18.33445350 7.67840240 9.94202775 18.48133800 5.13093780 5.15375400 5.80455120 10.00200800 5.52452985 6.38822730 11.59104220 5.00996880 7.38304800 10.89886980 2.09201100 7.55710770 7.51116080 4.90238505 8.66313960 7.59038880 3.51382620 6.90861900 7.62904760 3.24480105 3.01010730 9.27374480 2.41551510 3.33940350 8.79479940 4.09937055 4.47809460 8.35365380 2.81217480 4.93187970 11.72253460 1.37052450 2.84011890 11.71974340 4.22778465 11.00616180 11.21813720 3.81350655 10.48058880 11.99527280 6.07686300 13.91004990 8.48103860 5.96130510 13.25320890 9.18247540 3.72110055 10.00159140 7.49349020 6.42377025 12.12977610 7.79114900 7.61706570 9.12308880 9.56201640 8.14453245 10.55119710 9.84039820 8.96846520 14.53523610 11.42235800 4.57607280 14.02349880 11.56709320 6.16304085 19.52941470 12.77298680 8.63852835 20.67524010 12.36705120 7.35567930 18.76907280 12.47812780 4.85179365 16.75981530 11.38961620 8.64321120 16.09509120 10.84894260 7.08386055 16.32256950 12.58724260 7.39741590 18.13217970 16.49292820 7.09953930 18.21638100 15.59488300 8.63511360 17.19298170 15.00123120 7.31273370 19.69421970 15.00777160 4.64326815 21.02119500 16.00328300 7.77387510 19.72389900 8.31184260 5.31843135 20.55338790 8.00560300 7.59200625 16.17839760 5.74586860 6.20670825 17.18622270 7.24241260 4.52022945 16.16174310 8.29052080 8.73295755 16.76209560 5.91392140 8.81514420 18.53110080 8.65076980 10.16756805 19.14515160 7.09601360 10.14043530 19.21985910 5.35246720 4.49044230 18.76778340 4.37572280 5.77227585 -------------------------------------------------------------------------------------------------------- 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) : 0.1448082E+04 (-0.4419349E+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 = 13993.80042007 -Hartree energ DENC = -19512.18749858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78285955 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00867294 eigenvalues EBANDS = -1103.17237519 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.08203098 eV energy without entropy = 1448.07335803 energy(sigma->0) = 1448.07913999 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223611E+04 (-0.1146971E+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 = 13993.80042007 -Hartree energ DENC = -19512.18749858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78285955 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05708897 eigenvalues EBANDS = -2326.83136716 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.47145503 eV energy without entropy = 224.41436606 energy(sigma->0) = 224.45242538 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5873309E+03 (-0.5842000E+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 = 13993.80042007 -Hartree energ DENC = -19512.18749858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78285955 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03529007 eigenvalues EBANDS = -2914.14046146 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.85943816 eV energy without entropy = -362.89472824 energy(sigma->0) = -362.87120152 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7060371E+02 (-0.7036661E+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 = 13993.80042007 -Hartree energ DENC = -19512.18749858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78285955 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03933590 eigenvalues EBANDS = -2984.74822185 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.46315273 eV energy without entropy = -433.50248863 energy(sigma->0) = -433.47626469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1584050E+01 (-0.1581460E+01) number of electron 184.0000036 magnetization augmentation part 8.2860494 magnetization Broyden mixing: rms(total) = 0.42612E+01 rms(broyden)= 0.42587E+01 rms(prec ) = 0.44213E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.80042007 -Hartree energ DENC = -19512.18749858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78285955 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03954440 eigenvalues EBANDS = -2986.33248069 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.04720306 eV energy without entropy = -435.08674746 energy(sigma->0) = -435.06038453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4596127E+02 (-0.1480097E+02) number of electron 184.0000032 magnetization augmentation part 6.3919046 magnetization Broyden mixing: rms(total) = 0.20792E+01 rms(broyden)= 0.20785E+01 rms(prec ) = 0.21176E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1509 1.1509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.80042007 -Hartree energ DENC = -19940.90953911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.09177950 PAW double counting = 10122.93931857 -9977.44803744 entropy T*S EENTRO = 0.05023037 eigenvalues EBANDS = -2531.85180635 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.08592878 eV energy without entropy = -389.13615915 energy(sigma->0) = -389.10267224 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3468757E+01 (-0.1335068E+01) number of electron 184.0000031 magnetization augmentation part 6.1007117 magnetization Broyden mixing: rms(total) = 0.10398E+01 rms(broyden)= 0.10396E+01 rms(prec ) = 0.10649E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2893 1.2893 1.2893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.80042007 -Hartree energ DENC = -20083.69990329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.30236858 PAW double counting = 15015.63308060 -14870.86323843 entropy T*S EENTRO = 0.03248239 eigenvalues EBANDS = -2393.06408742 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.61717189 eV energy without entropy = -385.64965428 energy(sigma->0) = -385.62799935 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1478312E+01 (-0.2014593E+00) number of electron 184.0000032 magnetization augmentation part 6.1958660 magnetization Broyden mixing: rms(total) = 0.42865E+00 rms(broyden)= 0.42858E+00 rms(prec ) = 0.44788E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4724 2.2697 1.0738 1.0738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.80042007 -Hartree energ DENC = -20157.11234203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.30631314 PAW double counting = 17243.97164141 -17099.41317016 entropy T*S EENTRO = 0.04934548 eigenvalues EBANDS = -2321.98277331 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.13885980 eV energy without entropy = -384.18820528 energy(sigma->0) = -384.15530829 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5508088E+00 (-0.9476660E-01) number of electron 184.0000030 magnetization augmentation part 6.1680767 magnetization Broyden mixing: rms(total) = 0.11946E+00 rms(broyden)= 0.11928E+00 rms(prec ) = 0.13924E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3131 2.3227 1.0575 1.0575 0.8146 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.80042007 -Hartree energ DENC = -20239.70402869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.47951942 PAW double counting = 18918.26696069 -18774.01423843 entropy T*S EENTRO = 0.04042266 eigenvalues EBANDS = -2242.69881226 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58805095 eV energy without entropy = -383.62847361 energy(sigma->0) = -383.60152517 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5529223E-01 (-0.3172738E-01) number of electron 184.0000031 magnetization augmentation part 6.1565459 magnetization Broyden mixing: rms(total) = 0.12000E+00 rms(broyden)= 0.11980E+00 rms(prec ) = 0.13822E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1507 2.2884 1.1886 0.9268 0.9268 0.4226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.80042007 -Hartree energ DENC = -20257.37901173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.98959737 PAW double counting = 19008.04001495 -18863.76567246 entropy T*S EENTRO = 0.04978174 eigenvalues EBANDS = -2225.50959427 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53275873 eV energy without entropy = -383.58254046 energy(sigma->0) = -383.54935264 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2947674E-01 (-0.8726402E-02) number of electron 184.0000031 magnetization augmentation part 6.1575983 magnetization Broyden mixing: rms(total) = 0.78773E-01 rms(broyden)= 0.78510E-01 rms(prec ) = 0.94981E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1407 2.2382 1.3950 1.0470 1.0470 0.8136 0.3034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.80042007 -Hartree energ DENC = -20263.80904403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.07032006 PAW double counting = 18989.40282086 -18845.09676047 entropy T*S EENTRO = 0.05222771 eigenvalues EBANDS = -2219.16497178 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50328198 eV energy without entropy = -383.55550969 energy(sigma->0) = -383.52069122 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1981296E-01 (-0.3101675E-02) number of electron 184.0000032 magnetization augmentation part 6.1577283 magnetization Broyden mixing: rms(total) = 0.86828E-01 rms(broyden)= 0.86649E-01 rms(prec ) = 0.10090E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0861 2.1386 1.7591 1.0629 1.0629 0.6237 0.6237 0.3318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.80042007 -Hartree energ DENC = -20278.37282698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.32350480 PAW double counting = 18984.17922436 -18839.81994352 entropy T*S EENTRO = 0.05348563 eigenvalues EBANDS = -2204.88903899 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48346903 eV energy without entropy = -383.53695466 energy(sigma->0) = -383.50129757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.1157827E-01 (-0.9674635E-02) number of electron 184.0000031 magnetization augmentation part 6.1541133 magnetization Broyden mixing: rms(total) = 0.59378E-01 rms(broyden)= 0.59092E-01 rms(prec ) = 0.72426E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1460 2.3147 2.3147 1.1141 1.1141 0.8885 0.5574 0.5574 0.3070 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.80042007 -Hartree energ DENC = -20286.58966183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.47621590 PAW double counting = 18978.16071840 -18833.78213872 entropy T*S EENTRO = 0.05052173 eigenvalues EBANDS = -2196.82967190 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47189076 eV energy without entropy = -383.52241248 energy(sigma->0) = -383.48873133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1614850E-01 (-0.1361351E-02) number of electron 184.0000031 magnetization augmentation part 6.1522801 magnetization Broyden mixing: rms(total) = 0.23728E-01 rms(broyden)= 0.23612E-01 rms(prec ) = 0.35325E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1706 2.6185 2.6185 1.1055 1.1055 0.9478 0.7635 0.5339 0.5339 0.3081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.80042007 -Hartree energ DENC = -20305.33660671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.78769548 PAW double counting = 18967.73499979 -18823.31181808 entropy T*S EENTRO = 0.05066828 eigenvalues EBANDS = -2178.42280669 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45574226 eV energy without entropy = -383.50641054 energy(sigma->0) = -383.47263168 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.9399335E-03 (-0.1101812E-02) number of electron 184.0000031 magnetization augmentation part 6.1500114 magnetization Broyden mixing: rms(total) = 0.21653E-01 rms(broyden)= 0.21587E-01 rms(prec ) = 0.29190E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1662 2.9748 2.5494 1.1413 1.1413 0.9751 0.9751 0.5252 0.5252 0.5463 0.3082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.80042007 -Hartree energ DENC = -20318.49546398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.98642227 PAW double counting = 18956.64216850 -18812.19709309 entropy T*S EENTRO = 0.04925270 eigenvalues EBANDS = -2165.48221440 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45480233 eV energy without entropy = -383.50405503 energy(sigma->0) = -383.47121989 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4953988E-02 (-0.4425776E-03) number of electron 184.0000031 magnetization augmentation part 6.1487663 magnetization Broyden mixing: rms(total) = 0.14774E-01 rms(broyden)= 0.14730E-01 rms(prec ) = 0.21263E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1844 3.3510 2.5153 1.2130 1.2130 1.0364 0.9481 0.9481 0.5197 0.5197 0.3085 0.4554 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.80042007 -Hartree energ DENC = -20326.12330136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06709611 PAW double counting = 18942.70969102 -18798.25673209 entropy T*S EENTRO = 0.04994670 eigenvalues EBANDS = -2157.94858237 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45975631 eV energy without entropy = -383.50970301 energy(sigma->0) = -383.47640521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.9225775E-02 (-0.2105913E-03) number of electron 184.0000031 magnetization augmentation part 6.1491885 magnetization Broyden mixing: rms(total) = 0.15681E-01 rms(broyden)= 0.15642E-01 rms(prec ) = 0.19495E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3216 4.3153 2.4744 2.1669 1.1312 1.1312 0.9973 0.9973 0.8474 0.5245 0.5245 0.3088 0.4406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.80042007 -Hartree energ DENC = -20334.36163785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12422362 PAW double counting = 18923.44397885 -18778.98114890 entropy T*S EENTRO = 0.04960166 eigenvalues EBANDS = -2149.78612514 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46898209 eV energy without entropy = -383.51858375 energy(sigma->0) = -383.48551597 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1241747E-01 (-0.3950747E-03) number of electron 184.0000031 magnetization augmentation part 6.1487513 magnetization Broyden mixing: rms(total) = 0.75078E-02 rms(broyden)= 0.75003E-02 rms(prec ) = 0.94647E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3829 5.2212 2.5805 2.3194 1.1839 1.1036 1.1036 0.9165 0.8761 0.8761 0.5221 0.5221 0.3087 0.4436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.80042007 -Hartree energ DENC = -20344.11098614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19007529 PAW double counting = 18912.10653236 -18767.64153661 entropy T*S EENTRO = 0.04983028 eigenvalues EBANDS = -2140.11744040 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48139956 eV energy without entropy = -383.53122984 energy(sigma->0) = -383.49800965 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7140291E-02 (-0.1644320E-03) number of electron 184.0000031 magnetization augmentation part 6.1487331 magnetization Broyden mixing: rms(total) = 0.55538E-02 rms(broyden)= 0.55463E-02 rms(prec ) = 0.67716E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3412 5.3134 2.5396 2.4008 1.2049 1.1186 1.1186 0.9533 0.9533 0.8566 0.5230 0.5230 0.3088 0.4379 0.5256 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.80042007 -Hartree energ DENC = -20347.20532791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19821304 PAW double counting = 18908.90626416 -18764.44089756 entropy T*S EENTRO = 0.04973378 eigenvalues EBANDS = -2137.03865104 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48853985 eV energy without entropy = -383.53827364 energy(sigma->0) = -383.50511778 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5053405E-02 (-0.3534087E-04) number of electron 184.0000031 magnetization augmentation part 6.1481405 magnetization Broyden mixing: rms(total) = 0.48569E-02 rms(broyden)= 0.48470E-02 rms(prec ) = 0.58443E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4227 5.8363 2.8513 2.4629 1.4494 1.2547 1.2547 0.9875 0.9875 0.8492 0.8492 0.7616 0.5228 0.5228 0.3087 0.4420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.80042007 -Hartree energ DENC = -20347.90897131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19572982 PAW double counting = 18915.06843108 -18770.60436523 entropy T*S EENTRO = 0.04969373 eigenvalues EBANDS = -2136.33623701 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49359326 eV energy without entropy = -383.54328698 energy(sigma->0) = -383.51015783 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.7857778E-02 (-0.4678039E-04) number of electron 184.0000031 magnetization augmentation part 6.1480310 magnetization Broyden mixing: rms(total) = 0.49582E-02 rms(broyden)= 0.49530E-02 rms(prec ) = 0.55843E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4692 6.4408 3.1291 2.2937 2.1916 1.1773 1.1773 0.9240 0.9240 0.9367 0.9367 0.8235 0.7558 0.5228 0.5228 0.3087 0.4428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.80042007 -Hartree energ DENC = -20349.49665564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18938912 PAW double counting = 18922.95574758 -18778.49211911 entropy T*S EENTRO = 0.04984376 eigenvalues EBANDS = -2134.74978242 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50145103 eV energy without entropy = -383.55129479 energy(sigma->0) = -383.51806562 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.3795300E-02 (-0.2100501E-04) number of electron 184.0000031 magnetization augmentation part 6.1482433 magnetization Broyden mixing: rms(total) = 0.16019E-02 rms(broyden)= 0.15774E-02 rms(prec ) = 0.20371E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5172 7.2447 3.4455 2.3237 2.3237 1.1575 1.1575 0.9795 0.9795 0.9474 0.9474 0.8471 0.8471 0.7944 0.5229 0.5229 0.3087 0.4427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.80042007 -Hartree energ DENC = -20350.08542892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18252711 PAW double counting = 18924.92240900 -18780.45743291 entropy T*S EENTRO = 0.04979075 eigenvalues EBANDS = -2134.15923703 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50524633 eV energy without entropy = -383.55503709 energy(sigma->0) = -383.52184325 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1845363E-02 (-0.6639799E-05) number of electron 184.0000031 magnetization augmentation part 6.1481108 magnetization Broyden mixing: rms(total) = 0.11824E-02 rms(broyden)= 0.11820E-02 rms(prec ) = 0.14928E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5346 7.4240 3.6624 2.3013 2.3013 1.1099 1.1099 1.3039 1.1442 0.9184 0.9184 1.0022 1.0022 0.8141 0.8141 0.5229 0.5229 0.3087 0.4427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.80042007 -Hartree energ DENC = -20350.40143634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18078525 PAW double counting = 18925.81374282 -18781.34870689 entropy T*S EENTRO = 0.04979775 eigenvalues EBANDS = -2133.84339995 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50709170 eV energy without entropy = -383.55688945 energy(sigma->0) = -383.52369095 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1461297E-02 (-0.5907986E-05) number of electron 184.0000031 magnetization augmentation part 6.1479854 magnetization Broyden mixing: rms(total) = 0.80884E-03 rms(broyden)= 0.80808E-03 rms(prec ) = 0.10283E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6313 7.9531 4.5163 2.5724 2.5724 1.7955 1.2019 1.2019 0.9895 0.9895 0.9945 0.9945 0.8319 0.8319 0.8763 0.8763 0.5229 0.5229 0.3087 0.4427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.80042007 -Hartree energ DENC = -20350.49220195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17858044 PAW double counting = 18925.58210297 -18781.11707747 entropy T*S EENTRO = 0.04976989 eigenvalues EBANDS = -2133.75185256 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50855299 eV energy without entropy = -383.55832289 energy(sigma->0) = -383.52514296 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1288659E-02 (-0.7112757E-05) number of electron 184.0000031 magnetization augmentation part 6.1479664 magnetization Broyden mixing: rms(total) = 0.69607E-03 rms(broyden)= 0.69582E-03 rms(prec ) = 0.79173E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6339 8.0727 4.7929 2.5997 2.5997 1.6124 1.6124 1.0495 1.0495 1.1880 1.0416 1.0416 0.8376 0.8594 0.8594 0.8323 0.8323 0.5229 0.5229 0.3087 0.4427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.80042007 -Hartree energ DENC = -20350.55603662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17566014 PAW double counting = 18924.83804508 -18780.37287017 entropy T*S EENTRO = 0.04978052 eigenvalues EBANDS = -2133.68654628 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50984165 eV energy without entropy = -383.55962218 energy(sigma->0) = -383.52643516 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2316880E-03 (-0.6535248E-06) number of electron 184.0000031 magnetization augmentation part 6.1479990 magnetization Broyden mixing: rms(total) = 0.34609E-03 rms(broyden)= 0.34540E-03 rms(prec ) = 0.42977E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6694 8.3262 5.0816 2.6666 2.6666 1.7726 1.7726 1.2900 1.2900 1.0344 1.0344 1.0090 1.0090 0.8687 0.8475 0.8475 0.8720 0.8720 0.5229 0.5229 0.3087 0.4427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.80042007 -Hartree energ DENC = -20350.59478084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17575617 PAW double counting = 18924.38692593 -18779.92175439 entropy T*S EENTRO = 0.04978030 eigenvalues EBANDS = -2133.64812619 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51007334 eV energy without entropy = -383.55985364 energy(sigma->0) = -383.52666677 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.2357176E-03 (-0.9165154E-06) number of electron 184.0000031 magnetization augmentation part 6.1480448 magnetization Broyden mixing: rms(total) = 0.27012E-03 rms(broyden)= 0.26966E-03 rms(prec ) = 0.31098E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6753 8.4516 5.3882 2.8309 2.5092 1.9369 1.6715 1.6715 1.0574 1.0574 1.2242 1.0755 1.0755 0.8911 0.8911 0.8422 0.8422 0.8215 0.8215 0.5229 0.5229 0.3087 0.4427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.80042007 -Hartree energ DENC = -20350.62717259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17539531 PAW double counting = 18923.70623344 -18779.24113882 entropy T*S EENTRO = 0.04978222 eigenvalues EBANDS = -2133.61553429 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51030906 eV energy without entropy = -383.56009128 energy(sigma->0) = -383.52690313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6727404E-04 (-0.2863535E-06) number of electron 184.0000031 magnetization augmentation part 6.1480546 magnetization Broyden mixing: rms(total) = 0.28930E-03 rms(broyden)= 0.28907E-03 rms(prec ) = 0.32408E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7030 8.5301 5.7194 3.0747 2.4293 2.0798 2.0798 1.4760 1.2449 1.2449 1.2827 1.0355 1.0355 0.9159 0.9159 0.8465 0.8465 0.8846 0.8846 0.8438 0.5229 0.5229 0.3087 0.4427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.80042007 -Hartree energ DENC = -20350.64032928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17559807 PAW double counting = 18923.95707253 -18779.49200202 entropy T*S EENTRO = 0.04978314 eigenvalues EBANDS = -2133.60262443 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51037633 eV energy without entropy = -383.56015947 energy(sigma->0) = -383.52697071 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.6584094E-04 (-0.3016637E-06) number of electron 184.0000031 magnetization augmentation part 6.1480288 magnetization Broyden mixing: rms(total) = 0.16325E-03 rms(broyden)= 0.16315E-03 rms(prec ) = 0.18664E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7106 8.6265 5.9718 3.4999 2.4960 2.2752 1.8123 1.4201 1.4201 1.2316 1.2316 1.0416 1.0416 0.9998 0.9998 0.8476 0.8476 0.8774 0.8774 0.8691 0.8691 0.5229 0.5229 0.3087 0.4427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.80042007 -Hartree energ DENC = -20350.64818277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17570198 PAW double counting = 18924.19008382 -18779.72505261 entropy T*S EENTRO = 0.04977906 eigenvalues EBANDS = -2133.59489732 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51044217 eV energy without entropy = -383.56022123 energy(sigma->0) = -383.52703519 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2438840E-04 (-0.1280471E-06) number of electron 184.0000031 magnetization augmentation part 6.1480242 magnetization Broyden mixing: rms(total) = 0.82402E-04 rms(broyden)= 0.82228E-04 rms(prec ) = 0.10027E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7150 8.6906 6.1192 3.6801 2.4366 2.4366 1.5922 1.5922 1.5348 1.5348 1.0348 1.0348 1.1154 1.1154 0.3087 0.5229 0.5229 0.4427 0.8937 0.8937 0.8487 0.8487 0.9591 0.9591 0.9208 0.8377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.80042007 -Hartree energ DENC = -20350.65717464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17576973 PAW double counting = 18923.91983366 -18779.45478381 entropy T*S EENTRO = 0.04978169 eigenvalues EBANDS = -2133.58601887 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51046656 eV energy without entropy = -383.56024825 energy(sigma->0) = -383.52706046 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1740157E-04 (-0.7157841E-07) number of electron 184.0000031 magnetization augmentation part 6.1480212 magnetization Broyden mixing: rms(total) = 0.86437E-04 rms(broyden)= 0.86155E-04 rms(prec ) = 0.98982E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7384 8.7077 6.4357 4.1782 2.5644 2.5644 1.7749 1.7749 1.3782 1.3782 1.0485 1.0485 1.1233 1.1233 0.3087 0.5229 0.5229 0.4427 1.1605 0.8513 0.8513 0.9920 0.9920 0.8727 0.8727 0.8538 0.8538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.80042007 -Hartree energ DENC = -20350.66272846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17583751 PAW double counting = 18923.96704665 -18779.50197635 entropy T*S EENTRO = 0.04978080 eigenvalues EBANDS = -2133.58056978 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51048396 eV energy without entropy = -383.56026477 energy(sigma->0) = -383.52707756 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.1382293E-04 (-0.4843360E-07) number of electron 184.0000031 magnetization augmentation part 6.1480244 magnetization Broyden mixing: rms(total) = 0.58323E-04 rms(broyden)= 0.58272E-04 rms(prec ) = 0.65441E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7518 8.7356 6.7297 4.3377 2.7656 2.4839 1.9353 1.4246 1.4246 1.5536 1.5536 1.0579 1.0579 1.2170 1.0794 1.0794 0.3087 0.5229 0.5229 0.4427 0.8447 0.8447 0.9146 0.9146 0.9126 0.9126 0.8894 0.8319 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.80042007 -Hartree energ DENC = -20350.66607432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17578494 PAW double counting = 18924.03903026 -18779.57396010 entropy T*S EENTRO = 0.04978180 eigenvalues EBANDS = -2133.57718603 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51049779 eV energy without entropy = -383.56027958 energy(sigma->0) = -383.52709172 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.6423892E-05 (-0.2568459E-07) number of electron 184.0000031 magnetization augmentation part 6.1480244 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.80042007 -Hartree energ DENC = -20350.66713378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17574221 PAW double counting = 18924.12328120 -18779.65822217 entropy T*S EENTRO = 0.04978097 eigenvalues EBANDS = -2133.57607831 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51050421 eV energy without entropy = -383.56028519 energy(sigma->0) = -383.52709787 -------------------------------------------------------------------------------------------------------- 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 -57.5898 2 -57.4253 3 -57.9706 4 -57.6514 5 -57.5685 6 -58.0256 7 -93.0715 8 -93.5263 9 -93.0562 10 -92.7912 11 -92.7785 12 -93.1766 13 -93.5791 14 -93.1361 15 -92.8287 16 -92.7982 17 -79.3719 18 -79.7154 19 -80.4339 20 -80.2506 21 -79.5028 22 -79.8117 23 -80.4994 24 -80.3002 25 -71.9825 26 -72.2310 27 -72.2540 28 -71.9456 29 -72.1621 30 -72.3321 31 -41.7071 32 -41.6134 33 -43.4154 34 -41.2220 35 -41.1761 36 -41.2824 37 -41.7674 38 -41.8016 39 -41.7374 40 -44.7571 41 -44.6923 42 -39.7643 43 -39.7408 44 -39.7016 45 -39.7727 46 -39.7212 47 -39.8094 48 -42.9242 49 -42.9416 50 -42.9189 51 -42.9689 52 -41.7682 53 -41.6814 54 -43.5382 55 -41.3803 56 -41.3178 57 -41.4597 58 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-5.8991 2.00001 89 -5.3996 2.05844 90 -5.3921 2.05179 91 -5.3512 1.98189 92 -5.3272 1.90787 93 -0.8343 -0.00000 94 -0.7668 -0.00000 95 -0.3733 -0.00000 96 -0.3362 -0.00000 97 -0.2048 -0.00000 98 -0.1084 -0.00000 99 -0.0583 -0.00000 100 -0.0375 -0.00000 101 0.1426 0.00000 102 0.2416 0.00000 103 0.2852 0.00000 104 0.3368 0.00000 105 0.3764 0.00000 106 0.4072 0.00000 107 0.5144 0.00000 108 0.5237 0.00000 109 0.5458 0.00000 110 0.6039 0.00000 111 0.6378 0.00000 112 0.6623 0.00000 113 0.6755 0.00000 114 0.7002 0.00000 115 0.7517 0.00000 116 0.7670 0.00000 117 0.8005 0.00000 118 0.8181 0.00000 119 0.8317 0.00000 120 0.8477 0.00000 121 0.9067 0.00000 122 0.9207 0.00000 123 0.9230 0.00000 124 1.0397 0.00000 125 1.0511 0.00000 126 1.0828 0.00000 127 1.0968 0.00000 128 1.1124 0.00000 129 1.1477 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.003 13.537 18.000 0.002 0.004 -0.001 -0.005 -0.014 0.005 0.001 0.002 -4.317 0.001 -0.003 8.447 -0.003 0.005 0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002 -0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435 -0.004 -0.005 8.447 -0.003 0.005 -18.664 0.005 -0.009 -0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.655 0.003 0.003 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.642 total augmentation occupancy for first ion, spin component: 1 7.248 -3.070 0.101 0.203 -0.035 0.015 0.032 -0.006 -3.070 1.328 -0.076 -0.160 0.034 -0.008 -0.018 0.004 0.101 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.005 0.203 -0.160 -0.000 1.587 0.001 -0.003 0.131 -0.002 -0.035 0.034 -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 5045.18499 3707.01565 5241.58687 607.15353 -453.65104 1366.44453 Hartree 7036.52609 5836.92229 7477.22115 508.42691 -380.75558 1321.87779 E(xc) -723.82829 -724.06519 -723.87800 0.28218 -0.29705 -0.09427 Local -14073.52369-11532.99653-14685.80188 -1107.53131 812.69808 -2690.26264 n-local -65.30608 -62.99208 -64.62847 -0.07546 -0.29998 -1.39012 augment 10.97010 10.21061 10.07028 -0.36299 1.46823 -0.04760 Kinetic 2746.08666 2742.10587 2721.51980 -7.71866 20.76658 3.38802 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.1274618 -11.0366240 -11.1475116 0.1742158 -0.0707611 -0.0842778 in kB -1.9809074 -1.9647365 -1.9844767 0.0310139 -0.0125969 -0.0150031 external PRESSURE = -1.9767069 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 ----------------------------------------------------------------------------------------------- 0.949E+02 -.309E+02 -.107E+03 -.938E+02 0.296E+02 0.103E+03 -.114E+01 0.136E+01 0.330E+01 -.232E-04 -.207E-04 0.528E-04 0.536E+02 0.182E+03 0.275E+02 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-.307E-04 -.276E+02 -.580E+02 -.549E+02 0.289E+02 0.648E+02 0.565E+02 -.132E+01 -.685E+01 -.168E+01 0.118E-05 -.295E-04 -.328E-04 -.752E+02 0.571E+02 -.447E+02 0.808E+02 -.612E+02 0.462E+02 -.566E+01 0.413E+01 -.148E+01 -.168E-04 0.167E-04 -.437E-04 -.699E+02 0.114E+02 0.647E+02 0.750E+02 -.990E+01 -.694E+02 -.516E+01 -.154E+01 0.478E+01 -.580E-04 0.652E-05 0.764E-04 -.347E+02 0.830E+02 -.331E+02 0.367E+02 -.884E+02 0.375E+02 -.195E+01 0.539E+01 -.432E+01 -.242E-04 0.979E-04 -.379E-04 ----------------------------------------------------------------------------------------------- 0.393E+02 -.588E+02 -.322E+02 0.114E-12 -.242E-12 -.561E-12 -.393E+02 0.588E+02 0.322E+02 0.723E-03 -.202E-02 0.664E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.15218 10.57466 4.64748 0.005009 0.000002 -0.001864 7.71163 7.97159 3.91517 -0.000223 -0.006580 0.004038 3.80544 9.14948 3.16648 -0.000573 0.001699 0.001073 19.65294 12.74162 7.54222 0.005042 0.010684 0.001436 16.75591 11.58828 7.56131 0.004744 0.000726 0.004890 18.15494 15.48458 7.54098 -0.000963 -0.000401 0.000309 7.77024 9.83520 4.02116 0.004627 -0.005007 -0.007294 4.75110 10.74421 3.43293 -0.000917 -0.001579 0.001102 10.51527 10.81902 5.16149 -0.011329 -0.009308 -0.001822 13.18935 9.52849 5.17204 0.007890 -0.001773 0.001655 10.94637 8.47690 7.02785 -0.003388 -0.008924 -0.003523 18.46830 11.46510 6.82426 0.005790 0.001251 0.005194 19.58222 14.47497 6.87019 -0.010471 -0.001128 -0.009704 19.37750 8.41325 6.76962 0.027964 0.006719 0.017792 17.43274 6.38416 5.71336 -0.024562 0.042673 0.010675 17.27661 7.30250 8.63477 0.053078 0.011750 0.124558 8.14863 10.49698 2.55399 0.000754 -0.005590 -0.003775 8.97086 10.23962 5.08462 -0.000688 0.001096 -0.000329 5.48612 11.25951 2.01839 -0.003241 -0.002400 -0.003676 3.69148 11.96753 3.83676 -0.000198 -0.000878 0.004545 18.39883 11.63137 5.17961 -0.009880 0.001952 0.003168 19.06030 9.97059 7.18819 0.001140 0.003777 -0.004444 19.45256 14.26001 5.21253 0.001541 0.002830 0.004527 21.01033 15.30286 7.10420 0.004359 0.004484 -0.004649 11.55738 9.56072 5.78557 -0.003654 0.000035 0.007669 10.07145 9.23192 8.30882 -0.001665 0.000369 0.001348 13.84875 11.12238 5.26483 0.004106 0.005951 -0.004053 18.01862 7.36957 7.04269 -0.004963 -0.024622 -0.073239 18.33445 7.67840 9.94203 -0.018381 -0.004321 -0.033641 18.48134 5.13094 5.15375 0.003560 -0.013676 -0.009932 5.80455 10.00201 5.52453 -0.002781 0.001802 0.001802 6.38823 11.59104 5.00997 -0.000457 0.005489 -0.001806 7.38305 10.89887 2.09201 0.000754 -0.000214 -0.001990 7.55711 7.51116 4.90239 -0.003762 -0.004229 0.005228 8.66314 7.59039 3.51383 -0.001611 0.002149 0.001682 6.90862 7.62905 3.24480 -0.003093 0.004030 -0.001016 3.01011 9.27374 2.41552 0.000028 0.000493 0.000084 3.33940 8.79480 4.09937 -0.003115 0.000568 -0.002348 4.47809 8.35365 2.81217 -0.004232 0.000259 0.000823 4.93188 11.72253 1.37052 -0.005362 0.002074 -0.000889 2.84012 11.71974 4.22778 -0.001846 -0.002367 0.003185 11.00616 11.21814 3.81351 0.006866 0.006491 -0.006247 10.48059 11.99527 6.07686 0.001213 0.010750 0.009536 13.91005 8.48104 5.96131 -0.000694 -0.005808 -0.002857 13.25321 9.18248 3.72110 -0.002984 -0.007529 -0.013032 10.00159 7.49349 6.42377 0.007389 0.004481 -0.001036 12.12978 7.79115 7.61707 0.004149 0.000932 -0.000915 9.12309 9.56202 8.14453 -0.004637 -0.004395 -0.005857 10.55120 9.84040 8.96847 -0.000449 0.004343 0.003450 14.53524 11.42236 4.57607 0.003874 -0.005328 -0.011274 14.02350 11.56709 6.16304 -0.010227 -0.001381 0.000827 19.52941 12.77299 8.63853 0.002132 -0.001334 -0.000499 20.67524 12.36705 7.35568 0.004849 0.003023 -0.003189 18.76907 12.47813 4.85179 -0.002492 -0.003061 0.002610 16.75982 11.38962 8.64321 -0.001132 0.003093 0.012993 16.09509 10.84894 7.08386 0.005398 -0.007833 0.007819 16.32257 12.58724 7.39742 0.000321 -0.000648 0.002843 18.13218 16.49293 7.09954 0.001336 0.000750 0.001302 18.21638 15.59488 8.63511 -0.000581 0.004113 -0.000042 17.19298 15.00123 7.31273 0.000744 0.002718 0.002636 19.69422 15.00777 4.64327 0.000900 -0.003662 0.001817 21.02120 16.00328 7.77388 -0.000817 0.003384 0.001233 19.72390 8.31184 5.31843 -0.003096 -0.000067 0.001432 20.55339 8.00560 7.59201 -0.002017 0.002242 -0.003869 16.17840 5.74587 6.20671 0.006020 0.004848 -0.000291 17.18622 7.24241 4.52023 0.005193 -0.002429 0.006482 16.16174 8.29052 8.73296 -0.009717 -0.003634 -0.004779 16.76210 5.91392 8.81514 0.001655 -0.003967 -0.008806 18.53110 8.65077 10.16757 -0.006861 -0.023493 -0.010455 19.14515 7.09601 10.14044 -0.020054 0.016649 -0.007483 19.21986 5.35247 4.49044 0.005307 0.000835 -0.012513 18.76778 4.37572 5.77228 -0.000619 -0.013950 0.001377 ----------------------------------------------------------------------------------- total drift: -0.017086 -0.015382 0.022920 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5105042108 eV energy without entropy= -383.5602851857 energy(sigma->0) = -383.52709787 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.492 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.493 0.013 2.178 5 0.672 1.505 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 1.948 9 0.677 0.961 0.266 1.905 10 0.678 0.984 0.239 1.901 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 0.981 0.236 1.896 16 0.679 0.979 0.237 1.895 17 1.244 2.950 0.010 4.204 18 1.236 2.970 0.005 4.211 19 1.241 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 2.977 0.005 4.216 23 1.242 2.952 0.010 4.204 24 1.245 2.944 0.010 4.199 25 0.974 2.194 0.006 3.174 26 0.964 2.234 0.014 3.212 27 0.964 2.235 0.014 3.213 28 0.975 2.196 0.006 3.177 29 0.961 2.239 0.014 3.214 30 0.964 2.233 0.014 3.211 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 0.164 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 0.165 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): 725.343 User time (sec): 654.483 System time (sec): 70.861 Elapsed time (sec): 728.532 Maximum memory used (kb): 1305356. Average memory used (kb): N/A Minor page faults: 375673 Major page faults: 0 Voluntary context switches: 12769