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 07:12:43 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 0.217 0.527 0.329- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.269 0.396 0.281- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.139 0.455 0.230- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.649 0.641 0.483- 53 1.10 52 1.11 12 1.82 13 1.85 5 0.560 0.585 0.510- 55 1.10 57 1.13 56 1.15 12 1.83 6 0.593 0.776 0.483- 60 1.10 58 1.10 59 1.10 13 1.88 7 0.271 0.489 0.287- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.170 0.535 0.248- 20 1.66 19 1.67 1 1.86 3 1.87 9 0.362 0.539 0.363- 42 1.48 43 1.49 18 1.65 25 1.75 10 0.445 0.470 0.350- 45 1.47 44 1.54 25 1.73 27 1.83 11 0.376 0.421 0.490- 47 1.49 46 1.49 26 1.73 25 1.75 12 0.610 0.578 0.443- 22 1.64 21 1.68 4 1.82 5 1.83 13 0.642 0.727 0.438- 24 1.66 23 1.68 4 1.85 6 1.88 14 0.635 0.422 0.433- 64 1.48 63 1.51 22 1.64 28 1.74 15 0.569 0.322 0.362- 65 1.49 66 1.49 28 1.73 30 1.74 16 0.564 0.367 0.558- 67 1.50 68 1.50 29 1.69 28 1.79 17 0.283 0.520 0.188- 33 0.98 7 1.65 18 0.310 0.511 0.358- 9 1.65 7 1.65 19 0.195 0.562 0.155- 40 0.97 8 1.67 20 0.135 0.595 0.276- 41 0.97 8 1.66 21 0.598 0.586 0.334- 54 0.99 12 1.68 22 0.626 0.501 0.459- 14 1.64 12 1.64 23 0.638 0.715 0.327- 61 0.97 13 1.68 24 0.688 0.770 0.454- 62 0.96 13 1.66 25 0.394 0.474 0.404- 10 1.73 9 1.75 11 1.75 26 0.347 0.459 0.575- 48 1.02 49 1.02 11 1.73 27 0.452 0.561 0.334- 51 1.04 50 1.17 10 1.83 28 0.589 0.370 0.449- 15 1.73 14 1.74 16 1.79 29 0.600 0.386 0.642- 69 1.02 70 1.02 16 1.69 30 0.604 0.258 0.323- 72 1.02 71 1.02 15 1.74 31 0.206 0.498 0.387- 1 1.10 32 0.225 0.577 0.352- 1 1.10 33 0.258 0.543 0.158- 17 0.98 34 0.264 0.373 0.347- 2 1.10 35 0.301 0.377 0.254- 2 1.10 36 0.242 0.379 0.236- 2 1.10 37 0.112 0.462 0.180- 3 1.10 38 0.123 0.438 0.293- 3 1.10 39 0.161 0.415 0.207- 3 1.10 40 0.176 0.584 0.111- 19 0.97 41 0.106 0.582 0.302- 20 0.97 42 0.378 0.559 0.274- 9 1.48 43 0.362 0.598 0.425- 9 1.49 44 0.476 0.429 0.411- 10 1.54 45 0.451 0.446 0.258- 10 1.47 46 0.345 0.371 0.449- 11 1.49 47 0.416 0.387 0.527- 11 1.49 48 0.316 0.476 0.563- 26 1.02 49 0.363 0.490 0.618- 26 1.02 50 0.490 0.563 0.317- 27 1.17 51 0.450 0.581 0.397- 27 1.04 52 0.641 0.641 0.555- 4 1.11 53 0.683 0.625 0.472- 4 1.10 54 0.612 0.625 0.305- 21 0.99 55 0.557 0.580 0.583- 5 1.10 56 0.550 0.534 0.481- 5 1.15 57 0.537 0.626 0.483- 5 1.13 58 0.592 0.827 0.453- 6 1.10 59 0.595 0.782 0.556- 6 1.10 60 0.561 0.753 0.468- 6 1.10 61 0.645 0.752 0.289- 23 0.97 62 0.689 0.804 0.499- 24 0.96 63 0.645 0.418 0.335- 14 1.51 64 0.674 0.402 0.487- 14 1.48 65 0.527 0.290 0.395- 15 1.49 66 0.561 0.365 0.283- 15 1.49 67 0.527 0.417 0.566- 16 1.50 68 0.547 0.297 0.569- 16 1.50 69 0.605 0.434 0.659- 29 1.02 70 0.626 0.357 0.657- 29 1.02 71 0.628 0.270 0.279- 30 1.02 72 0.613 0.220 0.364- 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) 0.217058770 0.526584730 0.328643880 0.269204240 0.396121640 0.281113490 0.138820020 0.455159890 0.230174460 0.648624520 0.641441580 0.483309460 0.559614230 0.585303540 0.509867230 0.593214850 0.776301930 0.482744290 0.270750440 0.489326560 0.287156940 0.170426510 0.534751730 0.247918180 0.361853920 0.539450490 0.363019150 0.445178590 0.470455340 0.349706790 0.376166220 0.420883640 0.489508910 0.610249960 0.577954970 0.442623950 0.641648380 0.726853990 0.437575390 0.634538610 0.422211670 0.432814320 0.569272370 0.321556970 0.362294250 0.563948430 0.367420340 0.558173600 0.283178660 0.520347680 0.188078540 0.310258090 0.511457800 0.358082050 0.194996690 0.562022050 0.154591440 0.134955600 0.594883230 0.276459680 0.597797410 0.585609620 0.333722250 0.626413090 0.500678200 0.459386050 0.637928150 0.714605450 0.327245130 0.688460240 0.769649840 0.453560420 0.394470580 0.473952220 0.404087980 0.347123090 0.459056210 0.574805990 0.451946110 0.560531720 0.333540320 0.588522950 0.370362790 0.449145090 0.599500420 0.386036870 0.641764740 0.603660340 0.258154560 0.322886980 0.205574850 0.498031210 0.387213460 0.225251830 0.577401180 0.352452220 0.258219860 0.542755440 0.158120690 0.263891240 0.372723650 0.346538870 0.300816150 0.376732120 0.254408380 0.242366660 0.379457400 0.236328820 0.112262410 0.461802600 0.180292060 0.123210390 0.437952340 0.292617360 0.160965210 0.414969350 0.206833840 0.176105120 0.584218210 0.111046220 0.106437180 0.582465670 0.302294290 0.378217390 0.558815870 0.273818390 0.361638120 0.597593870 0.425120940 0.475605580 0.429224300 0.411078220 0.451295920 0.445691200 0.257931320 0.344935490 0.371312060 0.448777790 0.416437670 0.387407900 0.526902650 0.315836800 0.476055340 0.562522350 0.363118490 0.490343250 0.617623720 0.490165440 0.563421440 0.317322870 0.450018300 0.581113530 0.397153410 0.640513020 0.641072490 0.555336240 0.682934130 0.624616820 0.472319140 0.612115010 0.624611310 0.305208280 0.557443180 0.580476720 0.583000350 0.549620390 0.534002660 0.481360360 0.537499800 0.626448580 0.483390840 0.592349910 0.826871740 0.453381790 0.595319840 0.782089700 0.555781690 0.560855900 0.752725980 0.468136680 0.644556090 0.752459660 0.289059370 0.688641240 0.803513870 0.499280430 0.645353050 0.417818000 0.334746150 0.673654340 0.402408660 0.487092420 0.527425200 0.289712850 0.394752300 0.560936690 0.364541400 0.282526530 0.526585310 0.416611990 0.566192230 0.546697730 0.297267470 0.568718020 0.605252360 0.434396580 0.658935430 0.626354260 0.357038500 0.657319610 0.628306830 0.269756730 0.279078140 0.613112050 0.220246170 0.363793010 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) 0.21705877 0.52658473 0.32864388 0.26920424 0.39612164 0.28111349 0.13882002 0.45515989 0.23017446 0.64862452 0.64144158 0.48330946 0.55961423 0.58530354 0.50986723 0.59321485 0.77630193 0.48274429 0.27075044 0.48932656 0.28715694 0.17042651 0.53475173 0.24791818 0.36185392 0.53945049 0.36301915 0.44517859 0.47045534 0.34970679 0.37616622 0.42088364 0.48950891 0.61024996 0.57795497 0.44262395 0.64164838 0.72685399 0.43757539 0.63453861 0.42221167 0.43281432 0.56927237 0.32155697 0.36229425 0.56394843 0.36742034 0.55817360 0.28317866 0.52034768 0.18807854 0.31025809 0.51145780 0.35808205 0.19499669 0.56202205 0.15459144 0.13495560 0.59488323 0.27645968 0.59779741 0.58560962 0.33372225 0.62641309 0.50067820 0.45938605 0.63792815 0.71460545 0.32724513 0.68846024 0.76964984 0.45356042 0.39447058 0.47395222 0.40408798 0.34712309 0.45905621 0.57480599 0.45194611 0.56053172 0.33354032 0.58852295 0.37036279 0.44914509 0.59950042 0.38603687 0.64176474 0.60366034 0.25815456 0.32288698 0.20557485 0.49803121 0.38721346 0.22525183 0.57740118 0.35245222 0.25821986 0.54275544 0.15812069 0.26389124 0.37272365 0.34653887 0.30081615 0.37673212 0.25440838 0.24236666 0.37945740 0.23632882 0.11226241 0.46180260 0.18029206 0.12321039 0.43795234 0.29261736 0.16096521 0.41496935 0.20683384 0.17610512 0.58421821 0.11104622 0.10643718 0.58246567 0.30229429 0.37821739 0.55881587 0.27381839 0.36163812 0.59759387 0.42512094 0.47560558 0.42922430 0.41107822 0.45129592 0.44569120 0.25793132 0.34493549 0.37131206 0.44877779 0.41643767 0.38740790 0.52690265 0.31583680 0.47605534 0.56252235 0.36311849 0.49034325 0.61762372 0.49016544 0.56342144 0.31732287 0.45001830 0.58111353 0.39715341 0.64051302 0.64107249 0.55533624 0.68293413 0.62461682 0.47231914 0.61211501 0.62461131 0.30520828 0.55744318 0.58047672 0.58300035 0.54962039 0.53400266 0.48136036 0.53749980 0.62644858 0.48339084 0.59234991 0.82687174 0.45338179 0.59531984 0.78208970 0.55578169 0.56085590 0.75272598 0.46813668 0.64455609 0.75245966 0.28905937 0.68864124 0.80351387 0.49928043 0.64535305 0.41781800 0.33474615 0.67365434 0.40240866 0.48709242 0.52742520 0.28971285 0.39475230 0.56093669 0.36454140 0.28252653 0.52658531 0.41661199 0.56619223 0.54669773 0.29726747 0.56871802 0.60525236 0.43439658 0.65893543 0.62635426 0.35703850 0.65731961 0.62830683 0.26975673 0.27907814 0.61311205 0.22024617 0.36379301 position of ions in cartesian coordinates (Angst): 6.51176310 10.53169460 4.92965820 8.07612720 7.92243280 4.21670235 4.16460060 9.10319780 3.45261690 19.45873560 12.82883160 7.24964190 16.78842690 11.70607080 7.64800845 17.79644550 15.52603860 7.24116435 8.12251320 9.78653120 4.30735410 5.11279530 10.69503460 3.71877270 10.85561760 10.78900980 5.44528725 13.35535770 9.40910680 5.24560185 11.28498660 8.41767280 7.34263365 18.30749880 11.55909940 6.63935925 19.24945140 14.53707980 6.56363085 19.03615830 8.44423340 6.49221480 17.07817110 6.43113940 5.43441375 16.91845290 7.34840680 8.37260400 8.49535980 10.40695360 2.82117810 9.30774270 10.22915600 5.37123075 5.84990070 11.24044100 2.31887160 4.04866800 11.89766460 4.14689520 17.93392230 11.71219240 5.00583375 18.79239270 10.01356400 6.89079075 19.13784450 14.29210900 4.90867695 20.65380720 15.39299680 6.80340630 11.83411740 9.47904440 6.06131970 10.41369270 9.18112420 8.62208985 13.55838330 11.21063440 5.00310480 17.65568850 7.40725580 6.73717635 17.98501260 7.72073740 9.62647110 18.10981020 5.16309120 4.84330470 6.16724550 9.96062420 5.80820190 6.75755490 11.54802360 5.28678330 7.74659580 10.85510880 2.37181035 7.91673720 7.45447300 5.19808305 9.02448450 7.53464240 3.81612570 7.27099980 7.58914800 3.54493230 3.36787230 9.23605200 2.70438090 3.69631170 8.75904680 4.38926040 4.82895630 8.29938700 3.10250760 5.28315360 11.68436420 1.66569330 3.19311540 11.64931340 4.53441435 11.34652170 11.17631740 4.10727585 10.84914360 11.95187740 6.37681410 14.26816740 8.58448600 6.16617330 13.53887760 8.91382400 3.86896980 10.34806470 7.42624120 6.73166685 12.49313010 7.74815800 7.90353975 9.47510400 9.52110680 8.43783525 10.89355470 9.80686500 9.26435580 14.70496320 11.26842880 4.75984305 13.50054900 11.62227060 5.95730115 19.21539060 12.82144980 8.33004360 20.48802390 12.49233640 7.08478710 18.36345030 12.49222620 4.57812420 16.72329540 11.60953440 8.74500525 16.48861170 10.68005320 7.22040540 16.12499400 12.52897160 7.25086260 17.77049730 16.53743480 6.80072685 17.85959520 15.64179400 8.33672535 16.82567700 15.05451960 7.02205020 19.33668270 15.04919320 4.33589055 20.65923720 16.07027740 7.48920645 19.36059150 8.35636000 5.02119225 20.20963020 8.04817320 7.30638630 15.82275600 5.79425700 5.92128450 16.82810070 7.29082800 4.23789795 15.79755930 8.33223980 8.49288345 16.40093190 5.94534940 8.53077030 18.15757080 8.68793160 9.88403145 18.79062780 7.14077000 9.85979415 18.84920490 5.39513460 4.18617210 18.39336150 4.40492340 5.45689515 -------------------------------------------------------------------------------------------------------- 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 563022. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7990. 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 2394 Maximum index for augmentation-charges 1424 (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) : 0.1443638E+04 (-0.4421086E+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 = 14803.72272398 -Hartree energ DENC = -20326.67505002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.89362196 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03942106 eigenvalues EBANDS = -1103.19301473 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1443.63765444 eV energy without entropy = 1443.59823338 energy(sigma->0) = 1443.62451408 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 408 total energy-change (2. order) :-0.1207688E+04 (-0.1132663E+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 = 14803.72272398 -Hartree energ DENC = -20326.67505002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.89362196 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05927521 eigenvalues EBANDS = -2310.90098031 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 235.94954301 eV energy without entropy = 235.89026780 energy(sigma->0) = 235.92978461 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5971501E+03 (-0.5936576E+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 = 14803.72272398 -Hartree energ DENC = -20326.67505002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.89362196 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03658041 eigenvalues EBANDS = -2908.02840030 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.20057178 eV energy without entropy = -361.23715219 energy(sigma->0) = -361.21276525 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7003245E+02 (-0.6976751E+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 = 14803.72272398 -Hartree energ DENC = -20326.67505002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.89362196 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02474249 eigenvalues EBANDS = -2978.04900875 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -431.23301815 eV energy without entropy = -431.25776064 energy(sigma->0) = -431.24126565 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1615356E+01 (-0.1612496E+01) number of electron 184.0000050 magnetization augmentation part 8.2348130 magnetization Broyden mixing: rms(total) = 0.42485E+01 rms(broyden)= 0.42461E+01 rms(prec ) = 0.44082E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14803.72272398 -Hartree energ DENC = -20326.67505002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.89362196 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02505253 eigenvalues EBANDS = -2979.66467517 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.84837453 eV energy without entropy = -432.87342706 energy(sigma->0) = -432.85672537 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4541202E+02 (-0.1483451E+02) number of electron 184.0000044 magnetization augmentation part 6.3286364 magnetization Broyden mixing: rms(total) = 0.20737E+01 rms(broyden)= 0.20729E+01 rms(prec ) = 0.21114E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1467 1.1467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14803.72272398 -Hartree energ DENC = -20753.38424500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.98521708 PAW double counting = 10116.17928489 -9970.64540543 entropy T*S EENTRO = 0.02329382 eigenvalues EBANDS = -2527.55893348 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.43635853 eV energy without entropy = -387.45965235 energy(sigma->0) = -387.44412314 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3422467E+01 (-0.1234133E+01) number of electron 184.0000044 magnetization augmentation part 6.0533036 magnetization Broyden mixing: rms(total) = 0.10348E+01 rms(broyden)= 0.10346E+01 rms(prec ) = 0.10598E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2902 1.2902 1.2902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14803.72272398 -Hartree energ DENC = -20893.05071148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 456.96048371 PAW double counting = 14969.56642230 -14824.70911133 entropy T*S EENTRO = 0.02751679 eigenvalues EBANDS = -2391.77292076 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.01389120 eV energy without entropy = -384.04140799 energy(sigma->0) = -384.02306346 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1447117E+01 (-0.1881095E+00) number of electron 184.0000044 magnetization augmentation part 6.1425994 magnetization Broyden mixing: rms(total) = 0.41720E+00 rms(broyden)= 0.41716E+00 rms(prec ) = 0.43610E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4856 2.2975 1.0797 1.0797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14803.72272398 -Hartree energ DENC = -20968.05270516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.99347347 PAW double counting = 17224.27625713 -17079.63125623 entropy T*S EENTRO = 0.02541694 eigenvalues EBANDS = -2319.14239013 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.56677441 eV energy without entropy = -382.59219135 energy(sigma->0) = -382.57524673 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.5569181E+00 (-0.7120533E-01) number of electron 184.0000045 magnetization augmentation part 6.1150471 magnetization Broyden mixing: rms(total) = 0.11159E+00 rms(broyden)= 0.11143E+00 rms(prec ) = 0.13182E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3250 2.3162 1.0481 1.0481 0.8877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14803.72272398 -Hartree energ DENC = -21052.65062002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.15487603 PAW double counting = 18900.77499122 -18756.41587911 entropy T*S EENTRO = 0.03662265 eigenvalues EBANDS = -2237.87427664 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.00985629 eV energy without entropy = -382.04647894 energy(sigma->0) = -382.02206384 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.4618899E-01 (-0.3533180E-01) number of electron 184.0000043 magnetization augmentation part 6.1036266 magnetization Broyden mixing: rms(total) = 0.85802E-01 rms(broyden)= 0.85625E-01 rms(prec ) = 0.10413E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2671 2.2605 1.4524 1.0531 1.0531 0.5163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14803.72272398 -Hartree energ DENC = -21069.20431055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.57832736 PAW double counting = 18952.22916659 -18807.83989565 entropy T*S EENTRO = 0.03185214 eigenvalues EBANDS = -2221.72323677 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.96366730 eV energy without entropy = -381.99551944 energy(sigma->0) = -381.97428468 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3967035E-01 (-0.7076528E-02) number of electron 184.0000044 magnetization augmentation part 6.1025893 magnetization Broyden mixing: rms(total) = 0.55112E-01 rms(broyden)= 0.55015E-01 rms(prec ) = 0.71409E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2658 2.0686 1.9663 1.1190 1.1190 0.8567 0.4655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14803.72272398 -Hartree energ DENC = -21084.96784044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.84125095 PAW double counting = 18949.37680534 -18804.92781035 entropy T*S EENTRO = 0.04134688 eigenvalues EBANDS = -2206.25217892 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.92399695 eV energy without entropy = -381.96534384 energy(sigma->0) = -381.93777925 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.2607202E-01 (-0.3027804E-02) number of electron 184.0000044 magnetization augmentation part 6.1013278 magnetization Broyden mixing: rms(total) = 0.32606E-01 rms(broyden)= 0.32573E-01 rms(prec ) = 0.48633E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3609 2.5146 2.5146 1.1213 1.1213 0.9058 0.9058 0.4430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14803.72272398 -Hartree energ DENC = -21102.43049912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.12832467 PAW double counting = 18946.47337408 -18801.97228652 entropy T*S EENTRO = 0.04339911 eigenvalues EBANDS = -2189.10466672 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.89792493 eV energy without entropy = -381.94132404 energy(sigma->0) = -381.91239130 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.8637463E-02 (-0.4065329E-02) number of electron 184.0000044 magnetization augmentation part 6.1025146 magnetization Broyden mixing: rms(total) = 0.72577E-01 rms(broyden)= 0.72456E-01 rms(prec ) = 0.81120E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2200 2.5685 2.5685 1.1204 1.1204 0.9796 0.7520 0.4468 0.2040 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14803.72272398 -Hartree energ DENC = -21124.99319520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.48325179 PAW double counting = 18942.95568739 -18798.40864742 entropy T*S EENTRO = 0.04223589 eigenvalues EBANDS = -2166.93304949 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.88928747 eV energy without entropy = -381.93152335 energy(sigma->0) = -381.90336610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6026439E-02 (-0.1773039E-02) number of electron 184.0000044 magnetization augmentation part 6.1009244 magnetization Broyden mixing: rms(total) = 0.37237E-01 rms(broyden)= 0.37209E-01 rms(prec ) = 0.44928E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2047 2.8394 2.6033 1.1193 1.1193 1.0205 0.6984 0.5124 0.4648 0.4648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14803.72272398 -Hartree energ DENC = -21127.02582235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.50847379 PAW double counting = 18939.90610993 -18795.35497473 entropy T*S EENTRO = 0.04198838 eigenvalues EBANDS = -2164.92346563 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.88326103 eV energy without entropy = -381.92524940 energy(sigma->0) = -381.89725715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3356728E-02 (-0.8891939E-03) number of electron 184.0000044 magnetization augmentation part 6.0982707 magnetization Broyden mixing: rms(total) = 0.23399E-01 rms(broyden)= 0.23294E-01 rms(prec ) = 0.29790E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2451 3.1886 2.5552 1.1730 1.1730 1.0360 1.0360 0.9548 0.5375 0.3983 0.3983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14803.72272398 -Hartree energ DENC = -21136.56430579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.61232121 PAW double counting = 18926.82050630 -18782.25590390 entropy T*S EENTRO = 0.04035259 eigenvalues EBANDS = -2155.50401775 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.88661776 eV energy without entropy = -381.92697035 energy(sigma->0) = -381.90006862 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.8756071E-02 (-0.6359733E-03) number of electron 184.0000044 magnetization augmentation part 6.0962063 magnetization Broyden mixing: rms(total) = 0.18902E-01 rms(broyden)= 0.18877E-01 rms(prec ) = 0.23230E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3184 3.6863 2.4742 1.6010 1.3395 0.9689 0.9689 1.0527 1.0527 0.5515 0.4034 0.4034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14803.72272398 -Hartree energ DENC = -21145.01349507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.68368677 PAW double counting = 18911.42884874 -18766.86049404 entropy T*S EENTRO = 0.04024328 eigenvalues EBANDS = -2147.13859308 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.89537383 eV energy without entropy = -381.93561710 energy(sigma->0) = -381.90878825 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1205075E-01 (-0.5533115E-03) number of electron 184.0000044 magnetization augmentation part 6.0957342 magnetization Broyden mixing: rms(total) = 0.16819E-01 rms(broyden)= 0.16806E-01 rms(prec ) = 0.19742E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3546 4.2046 2.4579 2.0246 1.3002 0.9940 0.9940 0.9738 0.9738 0.9825 0.5497 0.3999 0.3999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14803.72272398 -Hartree energ DENC = -21154.04694486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.74368472 PAW double counting = 18899.51737093 -18754.94861888 entropy T*S EENTRO = 0.03940468 eigenvalues EBANDS = -2138.17675074 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.90742458 eV energy without entropy = -381.94682925 energy(sigma->0) = -381.92055947 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6951738E-02 (-0.4646363E-03) number of electron 184.0000044 magnetization augmentation part 6.0967601 magnetization Broyden mixing: rms(total) = 0.62374E-02 rms(broyden)= 0.61677E-02 rms(prec ) = 0.81125E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4503 5.0432 2.5747 2.4761 1.2242 1.2242 0.9816 0.9816 1.0285 0.9893 0.9893 0.5424 0.3992 0.3992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14803.72272398 -Hartree energ DENC = -21158.34936921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.75893249 PAW double counting = 18894.41676933 -18749.84602029 entropy T*S EENTRO = 0.03957390 eigenvalues EBANDS = -2133.89869212 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.91437632 eV energy without entropy = -381.95395022 energy(sigma->0) = -381.92756762 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8950668E-02 (-0.9941491E-04) number of electron 184.0000044 magnetization augmentation part 6.0963167 magnetization Broyden mixing: rms(total) = 0.54253E-02 rms(broyden)= 0.54181E-02 rms(prec ) = 0.65164E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4698 5.7825 2.7416 2.4284 1.1839 1.1839 1.2032 1.1098 1.1098 0.8357 0.8357 0.8194 0.5451 0.3993 0.3993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14803.72272398 -Hartree energ DENC = -21161.71598447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.76723300 PAW double counting = 18896.13099241 -18751.56014145 entropy T*S EENTRO = 0.03945080 eigenvalues EBANDS = -2130.54930685 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.92332698 eV energy without entropy = -381.96277779 energy(sigma->0) = -381.93647725 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3497926E-02 (-0.2034108E-04) number of electron 184.0000044 magnetization augmentation part 6.0964653 magnetization Broyden mixing: rms(total) = 0.38004E-02 rms(broyden)= 0.37965E-02 rms(prec ) = 0.45830E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5036 6.1814 2.8510 2.4548 1.4403 1.4403 0.9277 0.9277 1.0809 1.0809 1.0865 0.8693 0.8693 0.5448 0.3994 0.3994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14803.72272398 -Hartree energ DENC = -21162.83509834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.76639216 PAW double counting = 18896.81304653 -18752.24060659 entropy T*S EENTRO = 0.03945824 eigenvalues EBANDS = -2129.43444649 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.92682491 eV energy without entropy = -381.96628315 energy(sigma->0) = -381.93997766 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5014145E-02 (-0.2779088E-04) number of electron 184.0000044 magnetization augmentation part 6.0962777 magnetization Broyden mixing: rms(total) = 0.27970E-02 rms(broyden)= 0.27954E-02 rms(prec ) = 0.33525E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6119 7.1742 3.5120 2.3209 2.3209 1.1114 1.1114 1.1810 1.1810 0.9291 0.9291 0.9407 0.9407 0.7953 0.5446 0.3993 0.3993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14803.72272398 -Hartree energ DENC = -21163.63093731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.76270584 PAW double counting = 18901.20910474 -18756.63726349 entropy T*S EENTRO = 0.03946485 eigenvalues EBANDS = -2128.63934326 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.93183906 eV energy without entropy = -381.97130391 energy(sigma->0) = -381.94499401 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4805492E-02 (-0.3164479E-04) number of electron 184.0000044 magnetization augmentation part 6.0963114 magnetization Broyden mixing: rms(total) = 0.18053E-02 rms(broyden)= 0.18001E-02 rms(prec ) = 0.20832E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5940 7.3306 3.4772 2.3936 2.3936 1.1970 1.1970 1.1548 1.1548 0.9685 0.9685 1.0096 0.8498 0.8498 0.8101 0.5445 0.3993 0.3993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14803.72272398 -Hartree energ DENC = -21164.31967041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.75439508 PAW double counting = 18905.35584966 -18760.78328775 entropy T*S EENTRO = 0.03939769 eigenvalues EBANDS = -2127.94775840 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.93664455 eV energy without entropy = -381.97604224 energy(sigma->0) = -381.94977711 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.8927291E-03 (-0.4834859E-05) number of electron 184.0000044 magnetization augmentation part 6.0963937 magnetization Broyden mixing: rms(total) = 0.15715E-02 rms(broyden)= 0.15709E-02 rms(prec ) = 0.17922E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5811 7.3514 3.5775 2.3396 2.3396 1.3290 1.3290 1.0160 1.0160 1.1764 1.1764 0.8835 0.8835 0.9705 0.8644 0.8644 0.5446 0.3993 0.3993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14803.72272398 -Hartree energ DENC = -21164.38026799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.75309674 PAW double counting = 18904.44092028 -18759.86760937 entropy T*S EENTRO = 0.03937576 eigenvalues EBANDS = -2127.88748227 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.93753728 eV energy without entropy = -381.97691304 energy(sigma->0) = -381.95066253 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.9550340E-03 (-0.3130132E-05) number of electron 184.0000044 magnetization augmentation part 6.0963146 magnetization Broyden mixing: rms(total) = 0.56826E-03 rms(broyden)= 0.56540E-03 rms(prec ) = 0.77668E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6687 7.8797 4.4264 2.5382 2.5382 1.5147 1.5147 1.0537 1.0537 1.1588 0.9227 0.9227 1.0291 1.0291 0.9580 0.9580 0.8646 0.5446 0.3993 0.3993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14803.72272398 -Hartree energ DENC = -21164.41406131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.75111468 PAW double counting = 18903.57689293 -18759.00371620 entropy T*S EENTRO = 0.03940249 eigenvalues EBANDS = -2127.85255447 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.93849231 eV energy without entropy = -381.97789480 energy(sigma->0) = -381.95162647 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.9016058E-03 (-0.4124478E-05) number of electron 184.0000044 magnetization augmentation part 6.0962621 magnetization Broyden mixing: rms(total) = 0.42274E-03 rms(broyden)= 0.42257E-03 rms(prec ) = 0.53373E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7006 8.2645 4.9791 2.6055 2.6055 1.6650 1.3697 1.3697 1.0232 1.0232 1.1582 1.1582 0.9123 0.9123 0.9148 0.9148 0.9088 0.8842 0.5446 0.3993 0.3993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14803.72272398 -Hartree energ DENC = -21164.52794274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.75037120 PAW double counting = 18904.07907321 -18759.50600154 entropy T*S EENTRO = 0.03939039 eigenvalues EBANDS = -2127.73871400 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.93939392 eV energy without entropy = -381.97878430 energy(sigma->0) = -381.95252405 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2902320E-03 (-0.8381856E-06) number of electron 184.0000044 magnetization augmentation part 6.0962029 magnetization Broyden mixing: rms(total) = 0.39764E-03 rms(broyden)= 0.39638E-03 rms(prec ) = 0.47100E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7357 8.4037 5.3028 2.9142 2.5783 2.0403 1.4286 1.4286 1.0567 1.0567 1.2671 1.0004 1.0004 0.9087 0.9087 1.0481 0.9548 0.9548 0.8539 0.5446 0.3993 0.3993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14803.72272398 -Hartree energ DENC = -21164.55813275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.75006196 PAW double counting = 18903.70658506 -18759.13353612 entropy T*S EENTRO = 0.03938407 eigenvalues EBANDS = -2127.70847595 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.93968415 eV energy without entropy = -381.97906822 energy(sigma->0) = -381.95281217 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1890112E-03 (-0.8001147E-06) number of electron 184.0000044 magnetization augmentation part 6.0962368 magnetization Broyden mixing: rms(total) = 0.31034E-03 rms(broyden)= 0.31004E-03 rms(prec ) = 0.34406E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7522 8.5723 5.5801 3.2163 2.5564 2.3121 1.5544 1.5544 1.3287 1.0324 1.0324 0.3993 0.3993 1.0196 1.0196 0.5446 0.8768 0.8768 1.0005 1.0005 1.0046 0.8339 0.8339 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14803.72272398 -Hartree energ DENC = -21164.57530726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.74988158 PAW double counting = 18903.19021919 -18758.61709532 entropy T*S EENTRO = 0.03939742 eigenvalues EBANDS = -2127.69139834 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.93987316 eV energy without entropy = -381.97927058 energy(sigma->0) = -381.95300563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.6662495E-04 (-0.2811211E-06) number of electron 184.0000044 magnetization augmentation part 6.0962501 magnetization Broyden mixing: rms(total) = 0.25661E-03 rms(broyden)= 0.25650E-03 rms(prec ) = 0.28487E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7412 8.5732 5.7770 3.3077 2.5820 2.2911 1.5521 1.5521 1.5480 1.0180 1.0180 0.3993 0.3993 0.9995 0.9995 1.0799 1.0799 0.8943 0.8943 0.5446 0.9632 0.8618 0.8618 0.8510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14803.72272398 -Hartree energ DENC = -21164.58408039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.74981445 PAW double counting = 18903.10329491 -18758.53022517 entropy T*S EENTRO = 0.03939348 eigenvalues EBANDS = -2127.68256664 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.93993978 eV energy without entropy = -381.97933326 energy(sigma->0) = -381.95307094 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3321461E-04 (-0.1808802E-06) number of electron 184.0000044 magnetization augmentation part 6.0962545 magnetization Broyden mixing: rms(total) = 0.12550E-03 rms(broyden)= 0.12506E-03 rms(prec ) = 0.14268E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7598 8.5849 6.0308 3.6177 2.6280 2.3182 1.6627 1.5506 1.5506 1.0376 1.0376 1.2132 1.2132 0.3993 0.3993 1.1511 1.1511 0.5446 0.8966 0.8966 0.9209 0.9209 0.8758 0.8171 0.8171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14803.72272398 -Hartree energ DENC = -21164.59369450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.74994209 PAW double counting = 18903.23613252 -18758.66314819 entropy T*S EENTRO = 0.03939900 eigenvalues EBANDS = -2127.67303349 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.93997300 eV energy without entropy = -381.97937200 energy(sigma->0) = -381.95310600 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2560339E-04 (-0.1580933E-06) number of electron 184.0000044 magnetization augmentation part 6.0962327 magnetization Broyden mixing: rms(total) = 0.15322E-03 rms(broyden)= 0.15312E-03 rms(prec ) = 0.16390E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7296 8.5914 6.1744 3.6023 2.3951 2.3951 2.1476 1.3904 1.3904 1.1430 1.1430 1.0225 1.0225 1.1536 1.1536 0.3993 0.3993 0.9488 0.9488 0.5446 0.8970 0.8970 0.9051 0.9051 0.8353 0.8353 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14803.72272398 -Hartree energ DENC = -21164.60221748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.75009236 PAW double counting = 18903.33668658 -18758.76376277 entropy T*S EENTRO = 0.03939738 eigenvalues EBANDS = -2127.66462425 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.93999860 eV energy without entropy = -381.97939599 energy(sigma->0) = -381.95313106 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4131496E-05 (-0.3855448E-07) number of electron 184.0000044 magnetization augmentation part 6.0962327 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14803.72272398 -Hartree energ DENC = -21164.60158077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.75001778 PAW double counting = 18903.36627179 -18758.79332253 entropy T*S EENTRO = 0.03939623 eigenvalues EBANDS = -2127.66521481 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.94000273 eV energy without entropy = -381.97939896 energy(sigma->0) = -381.95313481 -------------------------------------------------------------------------------------------------------- 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 -57.4608 2 -57.3181 3 -57.9124 4 -57.6524 5 -57.5784 6 -58.0828 7 -92.9133 8 -93.4157 9 -92.8283 10 -92.8265 11 -92.7659 12 -93.1676 13 -93.6406 14 -93.2452 15 -92.7979 16 -93.0309 17 -79.2372 18 -79.4775 19 -80.3684 20 -80.1705 21 -79.5718 22 -79.9523 23 -80.5148 24 -80.2835 25 -71.8840 26 -72.2973 27 -72.0551 28 -72.0650 29 -72.6380 30 -72.2871 31 -41.6084 32 -41.5044 33 -43.2850 34 -41.1258 35 -41.0844 36 -41.1869 37 -41.7165 38 -41.7498 39 -41.6772 40 -44.6703 41 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0.180E-03 -.104E-03 0.343E+02 -.229E+01 -.292E+02 -.365E+02 0.425E+01 0.294E+02 0.234E+01 -.199E+01 -.249E+00 -.115E-03 0.592E-04 0.295E-04 0.169E+02 0.581E+02 -.250E+02 -.178E+02 -.608E+02 0.253E+02 0.108E+01 0.281E+01 -.325E+00 -.748E-04 -.575E-06 0.587E-04 -.280E+02 -.569E+02 -.579E+02 0.292E+02 0.638E+02 0.598E+02 -.118E+01 -.689E+01 -.190E+01 0.198E-05 0.113E-03 0.606E-04 -.763E+02 0.575E+02 -.472E+02 0.818E+02 -.615E+02 0.489E+02 -.561E+01 0.409E+01 -.171E+01 0.646E-04 -.171E-04 0.539E-04 -.711E+02 0.112E+02 0.649E+02 0.763E+02 -.954E+01 -.697E+02 -.517E+01 -.162E+01 0.476E+01 0.347E-03 0.156E-03 -.312E-03 -.354E+02 0.839E+02 -.325E+02 0.374E+02 -.894E+02 0.368E+02 -.193E+01 0.544E+01 -.431E+01 0.118E-03 -.317E-03 0.306E-03 ----------------------------------------------------------------------------------------------- 0.294E+02 -.472E+02 -.356E+02 0.377E-12 0.114E-12 0.711E-13 -.294E+02 0.472E+02 0.356E+02 -.120E-02 0.212E-02 0.181E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.51176 10.53169 4.92966 -0.029803 -0.031216 -0.010017 8.07613 7.92243 4.21670 -0.034462 -0.024472 0.006680 4.16460 9.10320 3.45262 -0.002764 -0.000611 -0.016559 19.45874 12.82883 7.24964 0.395450 0.165714 0.189098 16.78843 11.70607 7.64801 -1.381206 -0.943687 -1.054890 17.79645 15.52604 7.24116 0.029071 -0.062074 -0.025278 8.12251 9.78653 4.30735 0.143901 0.034507 0.054021 5.11280 10.69503 3.71877 0.064461 -0.044990 0.095050 10.85562 10.78901 5.44529 -0.461378 -0.147424 -0.213716 13.35536 9.40911 5.24560 0.552065 1.309593 0.733707 11.28499 8.41767 7.34263 -0.179495 -0.103581 -0.320224 18.30750 11.55910 6.63936 -0.390471 0.025488 -0.629364 19.24945 14.53708 6.56363 0.080207 0.108500 -0.016813 19.03616 8.44423 6.49221 0.000995 -0.108556 -0.539019 17.07817 6.43114 5.43441 -0.153323 -0.349815 -0.641464 16.91845 7.34841 8.37260 -0.538244 -0.453212 -1.182285 8.49536 10.40695 2.82118 -0.069225 0.066362 -0.070787 9.30774 10.22916 5.37123 -0.340407 -0.010025 0.054150 5.84990 11.24044 2.31887 -0.099437 0.039381 -0.127172 4.04867 11.89766 4.14690 -0.249890 0.119907 0.073571 17.93392 11.71219 5.00583 0.316148 0.153610 0.525204 18.79239 10.01356 6.89079 0.252728 -0.021684 0.137915 19.13784 14.29211 4.90868 -0.002351 0.041330 0.081502 20.65381 15.39300 6.80341 0.079642 0.037064 -0.201516 11.83412 9.47904 6.06132 -0.179789 -0.269144 -0.075588 10.41369 9.18112 8.62209 0.164309 -0.022451 -0.027327 13.55838 11.21063 5.00310 4.526885 -1.191108 0.091938 17.65569 7.40726 6.73718 0.177799 0.553144 1.126935 17.98501 7.72074 9.62647 0.729426 0.135041 0.662628 18.10981 5.16309 4.84330 -0.189809 0.225599 0.116048 6.16725 9.96062 5.80820 -0.008480 0.010159 0.027280 6.75755 11.54802 5.28678 -0.024169 -0.016200 -0.005308 7.74660 10.85511 2.37181 0.058296 -0.060932 0.049677 7.91674 7.45447 5.19808 -0.013121 0.009555 0.057600 9.02448 7.53464 3.81613 0.013379 0.023695 -0.023355 7.27100 7.58915 3.54493 -0.008167 -0.032090 -0.027689 3.36787 9.23605 2.70438 0.003619 -0.026065 -0.005289 3.69631 8.75905 4.38926 0.008834 0.007649 -0.021260 4.82896 8.29939 3.10251 -0.008942 -0.010432 -0.015277 5.28315 11.68436 1.66569 0.058523 -0.030016 0.041193 3.19312 11.64931 4.53441 0.134300 0.010483 -0.062144 11.34652 11.17632 4.10728 -0.327508 -0.001935 -0.124296 10.84914 11.95188 6.37681 0.037327 0.032022 0.064338 14.26817 8.58449 6.16617 -0.171893 0.388342 -0.400889 13.53888 8.91382 3.86897 -0.254862 -0.352040 -0.283340 10.34806 7.42624 6.73167 0.005046 -0.046523 0.160541 12.49313 7.74816 7.90354 -0.011033 0.029533 0.031364 9.47510 9.52111 8.43784 -0.135821 0.019446 -0.021979 10.89355 9.80687 9.26436 0.032324 0.012906 0.040317 14.70496 11.26843 4.75984 -3.431415 0.311556 0.583847 13.50055 11.62227 5.95730 0.262828 -0.011868 -0.347345 19.21539 12.82145 8.33004 0.397177 0.120297 -0.086263 20.48802 12.49234 7.08479 0.334695 0.208558 0.121301 18.36345 12.49223 4.57812 -0.238343 -0.219342 0.251930 16.72330 11.60953 8.74501 0.339550 0.171725 -0.284524 16.48861 10.68005 7.22041 -0.925061 1.093546 0.647939 16.12499 12.52897 7.25086 0.277807 -0.854865 0.429480 17.77050 16.53743 6.80073 0.043387 -0.066087 0.010070 17.85960 15.64179 8.33673 0.033852 -0.017433 -0.060304 16.82568 15.05452 7.02205 0.064016 -0.041299 -0.019842 19.33668 15.04919 4.33589 -0.002337 0.022171 -0.031873 20.65924 16.07028 7.48921 0.012529 0.210936 0.167075 19.36059 8.35636 5.02119 0.007807 -0.052895 0.218876 20.20963 8.04817 7.30639 0.084488 -0.172222 0.082190 15.82276 5.79426 5.92128 -0.017203 -0.020569 0.030910 16.82810 7.29083 4.23790 0.008276 -0.036918 0.042607 15.79756 8.33224 8.49288 0.092961 -0.034930 -0.051512 16.40093 5.94535 8.53077 0.088568 0.189006 0.018463 18.15757 8.68793 9.88403 -0.017696 0.042891 0.050687 18.79063 7.14077 9.85979 -0.113938 0.045040 -0.044635 18.84920 5.39513 4.18617 0.055889 -0.003811 -0.035287 18.39336 4.40492 5.45690 0.043477 -0.082231 0.028296 ----------------------------------------------------------------------------------- total drift: -0.013552 -0.036707 -0.005714 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -381.9400027340 eV energy without entropy= -381.9793989620 energy(sigma->0) = -381.95313481 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.495 0.013 2.180 2 0.672 1.506 0.017 2.195 3 0.672 1.504 0.017 2.193 4 0.675 1.516 0.014 2.205 5 0.669 1.487 0.016 2.173 6 0.671 1.498 0.017 2.186 7 0.667 0.962 0.335 1.964 8 0.673 0.963 0.322 1.958 9 0.682 0.968 0.271 1.921 10 0.684 0.960 0.215 1.859 11 0.679 0.981 0.235 1.895 12 0.669 0.981 0.352 2.002 13 0.671 0.959 0.319 1.949 14 0.673 0.964 0.276 1.912 15 0.679 0.986 0.241 1.906 16 0.680 0.979 0.236 1.895 17 1.244 2.949 0.010 4.203 18 1.236 2.974 0.005 4.215 19 1.242 2.952 0.010 4.204 20 1.244 2.946 0.010 4.201 21 1.244 2.932 0.010 4.186 22 1.233 2.987 0.004 4.225 23 1.242 2.951 0.010 4.203 24 1.245 2.950 0.011 4.205 25 0.975 2.204 0.006 3.185 26 0.965 2.233 0.014 3.212 27 1.004 2.073 0.014 3.091 28 0.975 2.190 0.006 3.170 29 0.962 2.252 0.014 3.228 30 0.965 2.229 0.014 3.208 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 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 0.163 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.154 0.006 0.000 0.160 42 0.152 0.001 0.000 0.153 43 0.153 0.001 0.000 0.153 44 0.147 0.001 0.000 0.147 45 0.153 0.001 0.000 0.154 46 0.152 0.001 0.000 0.153 47 0.151 0.001 0.000 0.152 48 0.161 0.004 0.000 0.166 49 0.161 0.004 0.000 0.165 50 0.131 0.002 0.000 0.134 51 0.158 0.004 0.000 0.162 52 0.158 0.002 0.000 0.161 53 0.160 0.002 0.000 0.162 54 0.147 0.006 0.000 0.153 55 0.159 0.002 0.000 0.162 56 0.153 0.002 0.000 0.155 57 0.156 0.002 0.000 0.158 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.157 0.006 0.000 0.163 63 0.150 0.001 0.000 0.151 64 0.153 0.001 0.000 0.154 65 0.152 0.001 0.000 0.153 66 0.151 0.001 0.000 0.152 67 0.151 0.001 0.000 0.151 68 0.150 0.001 0.000 0.151 69 0.161 0.004 0.000 0.165 70 0.160 0.004 0.000 0.164 71 0.161 0.004 0.000 0.166 72 0.162 0.004 0.000 0.166 -------------------------------------------------- tot 33.10 55.64 3.04 91.78 total amount of memory used by VASP MPI-rank0 563022. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7990. 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): 687.906 User time (sec): 620.241 System time (sec): 67.665 Elapsed time (sec): 689.485 Maximum memory used (kb): 1292892. Average memory used (kb): N/A Minor page faults: 357215 Major page faults: 0 Voluntary context switches: 11410