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 07:24:26 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 1.88 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 0.505- 56 1.10 55 1.10 57 1.10 12 1.87 6 0.605 0.775 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 1.66 2 1.87 1 1.88 8 0.158 0.537 0.229- 20 1.67 19 1.67 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 0.344- 45 1.49 44 1.49 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 0.456- 22 1.65 21 1.66 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 0.452- 64 1.49 63 1.50 22 1.64 28 1.73 15 0.581 0.319 0.381- 65 1.49 66 1.49 30 1.72 28 1.75 16 0.576 0.365 0.575- 67 1.49 68 1.50 29 1.73 28 1.76 17 0.271 0.524 0.170- 33 0.98 7 1.65 18 0.299 0.512 0.339- 9 1.65 7 1.66 19 0.183 0.563 0.134- 40 0.97 8 1.67 20 0.123 0.598 0.257- 41 0.97 8 1.67 21 0.613 0.582 0.346- 54 0.98 12 1.66 22 0.636 0.499 0.479- 14 1.64 12 1.65 23 0.648 0.713 0.347- 61 0.97 13 1.68 24 0.700 0.766 0.473- 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 0.461 0.554- 48 1.02 49 1.02 11 1.73 27 0.462 0.556 0.350- 51 1.02 50 1.02 10 1.73 28 0.601 0.368 0.469- 14 1.73 15 1.75 16 1.76 29 0.612 0.384 0.662- 70 1.01 69 1.01 16 1.73 30 0.616 0.256 0.342- 71 1.02 72 1.02 15 1.72 31 0.194 0.500 0.368- 1 1.10 32 0.213 0.580 0.333- 1 1.10 33 0.246 0.545 0.139- 17 0.98 34 0.252 0.375 0.327- 2 1.10 35 0.289 0.379 0.235- 2 1.10 36 0.230 0.382 0.217- 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 0.188- 3 1.10 40 0.164 0.586 0.092- 19 0.97 41 0.095 0.586 0.282- 20 0.97 42 0.367 0.561 0.255- 9 1.49 43 0.349 0.600 0.405- 9 1.49 44 0.464 0.424 0.397- 10 1.49 45 0.442 0.459 0.248- 10 1.49 46 0.334 0.375 0.428- 11 1.49 47 0.405 0.389 0.508- 11 1.49 48 0.304 0.478 0.543- 26 1.02 49 0.351 0.492 0.598- 26 1.02 50 0.485 0.571 0.305- 27 1.02 51 0.467 0.578 0.410- 27 1.02 52 0.651 0.639 0.576- 4 1.10 53 0.689 0.619 0.490- 4 1.10 54 0.625 0.624 0.323- 21 0.98 55 0.558 0.570 0.578- 5 1.10 56 0.537 0.542 0.474- 5 1.10 57 0.544 0.629 0.494- 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 0.657 0.750 0.309- 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 0.507- 14 1.49 65 0.539 0.288 0.414- 15 1.49 66 0.573 0.362 0.301- 15 1.49 67 0.539 0.414 0.583- 16 1.49 68 0.559 0.295 0.588- 16 1.50 69 0.617 0.433 0.678- 29 1.01 70 0.638 0.355 0.676- 29 1.01 71 0.640 0.268 0.299- 30 1.02 72 0.625 0.218 0.384- 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) 0.205129950 0.528991020 0.309621170 0.256994180 0.398545760 0.261488790 0.126756440 0.457441410 0.211234080 0.655220880 0.637323750 0.502578720 0.558777680 0.579398590 0.505490430 0.605096610 0.774504690 0.502877580 0.258968290 0.491694980 0.268302280 0.158326100 0.537146010 0.228896060 0.350643230 0.541188310 0.344430950 0.439594650 0.476017730 0.344226920 0.365177090 0.423965830 0.468852430 0.615694180 0.573318260 0.455523320 0.652618090 0.723930890 0.457877120 0.646078650 0.420835370 0.451709640 0.581367670 0.319332980 0.380848540 0.575835130 0.364817170 0.574934360 0.271463960 0.523835570 0.169862020 0.299301060 0.511916380 0.338674080 0.182602200 0.562621330 0.134311350 0.123136280 0.598204690 0.256708480 0.612555620 0.581842020 0.345885230 0.635800040 0.498803920 0.479283390 0.648385740 0.712963310 0.347332770 0.700116580 0.765767150 0.472922560 0.385453380 0.478359500 0.386031430 0.335604380 0.461197400 0.554129840 0.461588400 0.555678950 0.350234590 0.600844660 0.368415900 0.469226980 0.611552960 0.384074930 0.661937120 0.615580150 0.256334580 0.342430070 0.193551990 0.500334220 0.368036970 0.213166490 0.579818780 0.333486160 0.246336850 0.544928840 0.139089780 0.251768700 0.375070690 0.326944090 0.288669820 0.379283670 0.234838150 0.230235230 0.381705950 0.216608410 0.100345520 0.463948020 0.160967250 0.111094590 0.439827280 0.273374790 0.149153550 0.417584540 0.187639160 0.164074950 0.586258460 0.091578650 0.094680960 0.585658000 0.282408030 0.367044520 0.561246390 0.254909470 0.349417690 0.599796980 0.405348120 0.463578910 0.423718110 0.396771890 0.441692070 0.458574940 0.247778040 0.333790300 0.374852920 0.428167190 0.404626500 0.389471880 0.507718900 0.304078570 0.477720240 0.542561350 0.351359000 0.492251250 0.597767240 0.484776530 0.570752070 0.304894540 0.467042690 0.578419090 0.409764310 0.651188620 0.638687990 0.575644920 0.689390130 0.619079450 0.489940820 0.625403800 0.623707380 0.323479980 0.558454940 0.570024930 0.577756840 0.537192360 0.541944470 0.473562800 0.544054290 0.629016960 0.493551850 0.604350990 0.824840520 0.473142140 0.607109130 0.780137140 0.575847550 0.573003760 0.750412590 0.487735280 0.656548090 0.750294670 0.309271550 0.700596580 0.800345460 0.517980640 0.657443960 0.415703810 0.354541900 0.685303090 0.400478980 0.506515370 0.539344650 0.288012470 0.413806180 0.572958620 0.362471590 0.301316250 0.538506020 0.413833150 0.582887440 0.559087500 0.295068620 0.587832920 0.617395770 0.432634910 0.677691970 0.638183540 0.354980990 0.676408150 0.640292200 0.267544130 0.298644010 0.625120160 0.218391960 0.383734780 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) 0.20512995 0.52899102 0.30962117 0.25699418 0.39854576 0.26148879 0.12675644 0.45744141 0.21123408 0.65522088 0.63732375 0.50257872 0.55877768 0.57939859 0.50549043 0.60509661 0.77450469 0.50287758 0.25896829 0.49169498 0.26830228 0.15832610 0.53714601 0.22889606 0.35064323 0.54118831 0.34443095 0.43959465 0.47601773 0.34422692 0.36517709 0.42396583 0.46885243 0.61569418 0.57331826 0.45552332 0.65261809 0.72393089 0.45787712 0.64607865 0.42083537 0.45170964 0.58136767 0.31933298 0.38084854 0.57583513 0.36481717 0.57493436 0.27146396 0.52383557 0.16986202 0.29930106 0.51191638 0.33867408 0.18260220 0.56262133 0.13431135 0.12313628 0.59820469 0.25670848 0.61255562 0.58184202 0.34588523 0.63580004 0.49880392 0.47928339 0.64838574 0.71296331 0.34733277 0.70011658 0.76576715 0.47292256 0.38545338 0.47835950 0.38603143 0.33560438 0.46119740 0.55412984 0.46158840 0.55567895 0.35023459 0.60084466 0.36841590 0.46922698 0.61155296 0.38407493 0.66193712 0.61558015 0.25633458 0.34243007 0.19355199 0.50033422 0.36803697 0.21316649 0.57981878 0.33348616 0.24633685 0.54492884 0.13908978 0.25176870 0.37507069 0.32694409 0.28866982 0.37928367 0.23483815 0.23023523 0.38170595 0.21660841 0.10034552 0.46394802 0.16096725 0.11109459 0.43982728 0.27337479 0.14915355 0.41758454 0.18763916 0.16407495 0.58625846 0.09157865 0.09468096 0.58565800 0.28240803 0.36704452 0.56124639 0.25490947 0.34941769 0.59979698 0.40534812 0.46357891 0.42371811 0.39677189 0.44169207 0.45857494 0.24777804 0.33379030 0.37485292 0.42816719 0.40462650 0.38947188 0.50771890 0.30407857 0.47772024 0.54256135 0.35135900 0.49225125 0.59776724 0.48477653 0.57075207 0.30489454 0.46704269 0.57841909 0.40976431 0.65118862 0.63868799 0.57564492 0.68939013 0.61907945 0.48994082 0.62540380 0.62370738 0.32347998 0.55845494 0.57002493 0.57775684 0.53719236 0.54194447 0.47356280 0.54405429 0.62901696 0.49355185 0.60435099 0.82484052 0.47314214 0.60710913 0.78013714 0.57584755 0.57300376 0.75041259 0.48773528 0.65654809 0.75029467 0.30927155 0.70059658 0.80034546 0.51798064 0.65744396 0.41570381 0.35454190 0.68530309 0.40047898 0.50651537 0.53934465 0.28801247 0.41380618 0.57295862 0.36247159 0.30131625 0.53850602 0.41383315 0.58288744 0.55908750 0.29506862 0.58783292 0.61739577 0.43263491 0.67769197 0.63818354 0.35498099 0.67640815 0.64029220 0.26754413 0.29864401 0.62512016 0.21839196 0.38373478 position of ions in cartesian coordinates (Angst): 6.15389850 10.57982040 4.64431755 7.70982540 7.97091520 3.92233185 3.80269320 9.14882820 3.16851120 19.65662640 12.74647500 7.53868080 16.76333040 11.58797180 7.58235645 18.15289830 15.49009380 7.54316370 7.76904870 9.83389960 4.02453420 4.74978300 10.74292020 3.43344090 10.51929690 10.82376620 5.16646425 13.18783950 9.52035460 5.16340380 10.95531270 8.47931660 7.03278645 18.47082540 11.46636520 6.83284980 19.57854270 14.47861780 6.86815680 19.38235950 8.41670740 6.77564460 17.44103010 6.38665960 5.71272810 17.27505390 7.29634340 8.62401540 8.14391880 10.47671140 2.54793030 8.97903180 10.23832760 5.08011120 5.47806600 11.25242660 2.01467025 3.69408840 11.96409380 3.85062720 18.37666860 11.63684040 5.18827845 19.07400120 9.97607840 7.18925085 19.45157220 14.25926620 5.20999155 21.00349740 15.31534300 7.09383840 11.56360140 9.56719000 5.79047145 10.06813140 9.22394800 8.31194760 13.84765200 11.11357900 5.25351885 18.02533980 7.36831800 7.03840470 18.34658880 7.68149860 9.92905680 18.46740450 5.12669160 5.13645105 5.80655970 10.00668440 5.52055455 6.39499470 11.59637560 5.00229240 7.39010550 10.89857680 2.08634670 7.55306100 7.50141380 4.90416135 8.66009460 7.58567340 3.52257225 6.90705690 7.63411900 3.24912615 3.01036560 9.27896040 2.41450875 3.33283770 8.79654560 4.10062185 4.47460650 8.35169080 2.81458740 4.92224850 11.72516920 1.37367975 2.84042880 11.71316000 4.23612045 11.01133560 11.22492780 3.82364205 10.48253070 11.99593960 6.08022180 13.90736730 8.47436220 5.95157835 13.25076210 9.17149880 3.71667060 10.01370900 7.49705840 6.42250785 12.13879500 7.78943760 7.61578350 9.12235710 9.55440480 8.13842025 10.54077000 9.84502500 8.96650860 14.54329590 11.41504140 4.57341810 14.01128070 11.56838180 6.14646465 19.53565860 12.77375980 8.63467380 20.68170390 12.38158900 7.34911230 18.76211400 12.47414760 4.85219970 16.75364820 11.40049860 8.66635260 16.11577080 10.83888940 7.10344200 16.32162870 12.58033920 7.40327775 18.13052970 16.49681040 7.09713210 18.21327390 15.60274280 8.63771325 17.19011280 15.00825180 7.31602920 19.69644270 15.00589340 4.63907325 21.01789740 16.00690920 7.76970960 19.72331880 8.31407620 5.31812850 20.55909270 8.00957960 7.59773055 16.18033950 5.76024940 6.20709270 17.18875860 7.24943180 4.51974375 16.15518060 8.27666300 8.74331160 16.77262500 5.90137240 8.81749380 18.52187310 8.65269820 10.16537955 19.14550620 7.09961980 10.14612225 19.20876600 5.35088260 4.47966015 18.75360480 4.36783920 5.75602170 -------------------------------------------------------------------------------------------------------- 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 563007. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7975. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2384 Maximum index for augmentation-charges 1427 (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) : 0.1448358E+04 (-0.4419550E+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 = 13988.15369293 -Hartree energ DENC = -19506.04231615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.79458188 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01147616 eigenvalues EBANDS = -1103.40968289 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.35770410 eV energy without entropy = 1448.34622795 energy(sigma->0) = 1448.35387872 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223945E+04 (-0.1146940E+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 = 13988.15369293 -Hartree energ DENC = -19506.04231615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.79458188 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05565015 eigenvalues EBANDS = -2327.39920366 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.41235732 eV energy without entropy = 224.35670717 energy(sigma->0) = 224.39380727 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5874254E+03 (-0.5842846E+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 = 13988.15369293 -Hartree energ DENC = -19506.04231615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.79458188 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03447375 eigenvalues EBANDS = -2914.80339899 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.01301441 eV energy without entropy = -363.04748816 energy(sigma->0) = -363.02450566 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7049885E+02 (-0.7026853E+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 = 13988.15369293 -Hartree energ DENC = -19506.04231615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.79458188 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03970216 eigenvalues EBANDS = -2985.30747550 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.51186251 eV energy without entropy = -433.55156467 energy(sigma->0) = -433.52509656 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1582841E+01 (-0.1580239E+01) number of electron 184.0000027 magnetization augmentation part 8.2893043 magnetization Broyden mixing: rms(total) = 0.42635E+01 rms(broyden)= 0.42610E+01 rms(prec ) = 0.44236E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13988.15369293 -Hartree energ DENC = -19506.04231615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.79458188 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03994929 eigenvalues EBANDS = -2986.89056399 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.09470386 eV energy without entropy = -435.13465315 energy(sigma->0) = -435.10802029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4601468E+02 (-0.1481925E+02) number of electron 184.0000028 magnetization augmentation part 6.3942311 magnetization Broyden mixing: rms(total) = 0.20798E+01 rms(broyden)= 0.20791E+01 rms(prec ) = 0.21181E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1511 1.1511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13988.15369293 -Hartree energ DENC = -19935.01158433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.11910501 PAW double counting = 10126.20011316 -9980.71303763 entropy T*S EENTRO = 0.05030339 eigenvalues EBANDS = -2532.12032208 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.08002397 eV energy without entropy = -389.13032736 energy(sigma->0) = -389.09679177 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3486509E+01 (-0.1289862E+01) number of electron 184.0000029 magnetization augmentation part 6.1026117 magnetization Broyden mixing: rms(total) = 0.10409E+01 rms(broyden)= 0.10407E+01 rms(prec ) = 0.10663E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2897 1.2897 1.2897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13988.15369293 -Hartree energ DENC = -20077.67520594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.33946045 PAW double counting = 15025.05487259 -14880.29177502 entropy T*S EENTRO = 0.04639894 eigenvalues EBANDS = -2393.46266469 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.59351515 eV energy without entropy = -385.63991408 energy(sigma->0) = -385.60898146 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1439193E+01 (-0.2516315E+00) number of electron 184.0000031 magnetization augmentation part 6.1972166 magnetization Broyden mixing: rms(total) = 0.43400E+00 rms(broyden)= 0.43392E+00 rms(prec ) = 0.45365E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4561 2.2318 1.0683 1.0683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13988.15369293 -Hartree energ DENC = -20150.93582665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.34284683 PAW double counting = 17250.26306800 -17105.71191574 entropy T*S EENTRO = 0.03994403 eigenvalues EBANDS = -2322.54783669 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.15432170 eV energy without entropy = -384.19426572 energy(sigma->0) = -384.16763637 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5595298E+00 (-0.1208582E+00) number of electron 184.0000030 magnetization augmentation part 6.1753264 magnetization Broyden mixing: rms(total) = 0.12629E+00 rms(broyden)= 0.12613E+00 rms(prec ) = 0.14577E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3204 2.2980 1.0070 1.0070 0.9696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13988.15369293 -Hartree energ DENC = -20231.59905325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.37217597 PAW double counting = 18874.26751071 -18730.01240915 entropy T*S EENTRO = 0.03450289 eigenvalues EBANDS = -2245.05291760 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.59479190 eV energy without entropy = -383.62929479 energy(sigma->0) = -383.60629287 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.7375308E-01 (-0.3488370E-01) number of electron 184.0000030 magnetization augmentation part 6.1588323 magnetization Broyden mixing: rms(total) = 0.10037E+00 rms(broyden)= 0.10019E+00 rms(prec ) = 0.11637E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1887 2.2859 1.2003 0.9041 0.9041 0.6488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13988.15369293 -Hartree energ DENC = -20252.04051500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.00989183 PAW double counting = 19000.67730671 -18856.40749580 entropy T*S EENTRO = 0.04298006 eigenvalues EBANDS = -2225.19860514 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52103882 eV energy without entropy = -383.56401888 energy(sigma->0) = -383.53536550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2536650E-01 (-0.6615351E-02) number of electron 184.0000030 magnetization augmentation part 6.1591256 magnetization Broyden mixing: rms(total) = 0.77533E-01 rms(broyden)= 0.77398E-01 rms(prec ) = 0.93849E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1713 2.2740 1.0528 1.0528 1.2739 0.9393 0.4351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13988.15369293 -Hartree energ DENC = -20261.01110696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.17041581 PAW double counting = 19003.68180414 -18859.37682630 entropy T*S EENTRO = 0.05171309 eigenvalues EBANDS = -2216.40707062 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49567231 eV energy without entropy = -383.54738541 energy(sigma->0) = -383.51291001 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1924552E-01 (-0.4332355E-02) number of electron 184.0000030 magnetization augmentation part 6.1580353 magnetization Broyden mixing: rms(total) = 0.80181E-01 rms(broyden)= 0.79975E-01 rms(prec ) = 0.95740E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2006 2.1583 2.1583 1.0909 1.0909 0.7908 0.7908 0.3239 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13988.15369293 -Hartree energ DENC = -20272.60953972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.37777688 PAW double counting = 19004.23812288 -18859.89290155 entropy T*S EENTRO = 0.05149134 eigenvalues EBANDS = -2205.03677515 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47642679 eV energy without entropy = -383.52791813 energy(sigma->0) = -383.49359057 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1762192E-01 (-0.1073004E-01) number of electron 184.0000030 magnetization augmentation part 6.1564987 magnetization Broyden mixing: rms(total) = 0.78355E-01 rms(broyden)= 0.78117E-01 rms(prec ) = 0.88917E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1012 2.1860 2.1860 1.0692 1.0692 0.8395 0.8395 0.3674 0.2524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13988.15369293 -Hartree energ DENC = -20291.36080737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.68752447 PAW double counting = 18984.60129260 -18840.19941009 entropy T*S EENTRO = 0.05082172 eigenvalues EBANDS = -2186.63362471 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45880487 eV energy without entropy = -383.50962659 energy(sigma->0) = -383.47574544 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6504053E-02 (-0.1305771E-02) number of electron 184.0000030 magnetization augmentation part 6.1550077 magnetization Broyden mixing: rms(total) = 0.53861E-01 rms(broyden)= 0.53713E-01 rms(prec ) = 0.64941E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0674 2.2938 2.2938 1.0899 1.0899 0.8617 0.8617 0.3961 0.3596 0.3596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13988.15369293 -Hartree energ DENC = -20294.76197015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.74886814 PAW double counting = 18986.46077159 -18842.05663102 entropy T*S EENTRO = 0.05223205 eigenvalues EBANDS = -2183.29096994 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45230081 eV energy without entropy = -383.50453287 energy(sigma->0) = -383.46971150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.4329298E-03 (-0.3515783E-02) number of electron 184.0000031 magnetization augmentation part 6.1541776 magnetization Broyden mixing: rms(total) = 0.58140E-01 rms(broyden)= 0.57961E-01 rms(prec ) = 0.67065E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1323 2.6668 2.6668 1.0065 1.0065 1.0859 1.0859 0.8022 0.4092 0.2967 0.2967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13988.15369293 -Hartree energ DENC = -20302.45074753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.86383365 PAW double counting = 18979.38808429 -18834.97012594 entropy T*S EENTRO = 0.04917479 eigenvalues EBANDS = -2175.72748567 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45186788 eV energy without entropy = -383.50104268 energy(sigma->0) = -383.46825948 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1821833E-02 (-0.1196665E-02) number of electron 184.0000030 magnetization augmentation part 6.1520316 magnetization Broyden mixing: rms(total) = 0.25373E-01 rms(broyden)= 0.25198E-01 rms(prec ) = 0.31811E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1391 3.0649 2.5333 1.0617 1.0617 1.0859 1.0859 0.9305 0.7256 0.3617 0.3092 0.3092 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13988.15369293 -Hartree energ DENC = -20316.47053897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04722378 PAW double counting = 18954.76250233 -18810.31721468 entropy T*S EENTRO = 0.04895074 eigenvalues EBANDS = -2161.91636777 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45004605 eV energy without entropy = -383.49899679 energy(sigma->0) = -383.46636296 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5630954E-02 (-0.6125371E-03) number of electron 184.0000030 magnetization augmentation part 6.1510274 magnetization Broyden mixing: rms(total) = 0.12144E-01 rms(broyden)= 0.12099E-01 rms(prec ) = 0.17964E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1611 3.4170 2.5024 1.0142 1.0142 1.1922 1.1922 1.0151 0.8013 0.8013 0.3671 0.3080 0.3080 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13988.15369293 -Hartree energ DENC = -20323.17488226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12712784 PAW double counting = 18950.63437708 -18806.18601978 entropy T*S EENTRO = 0.04908958 eigenvalues EBANDS = -2155.30076798 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45567701 eV energy without entropy = -383.50476658 energy(sigma->0) = -383.47204020 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.9130172E-02 (-0.1641942E-03) number of electron 184.0000030 magnetization augmentation part 6.1508093 magnetization Broyden mixing: rms(total) = 0.13862E-01 rms(broyden)= 0.13852E-01 rms(prec ) = 0.17712E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3028 4.4832 2.4382 2.0988 1.0475 1.0475 1.1241 1.1241 0.9430 0.9430 0.7023 0.3668 0.3087 0.3087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13988.15369293 -Hartree energ DENC = -20329.97382897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17318804 PAW double counting = 18936.73164950 -18792.27805330 entropy T*S EENTRO = 0.04891846 eigenvalues EBANDS = -2148.56207943 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46480718 eV energy without entropy = -383.51372564 energy(sigma->0) = -383.48111333 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1344985E-01 (-0.3543736E-03) number of electron 184.0000030 magnetization augmentation part 6.1505645 magnetization Broyden mixing: rms(total) = 0.84264E-02 rms(broyden)= 0.84020E-02 rms(prec ) = 0.99756E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3480 5.2137 2.5422 2.3144 1.0117 1.0117 1.1100 1.1100 1.0385 0.9011 0.9011 0.7346 0.3660 0.3088 0.3088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13988.15369293 -Hartree energ DENC = -20339.42715591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23069799 PAW double counting = 18925.25287761 -18780.79646562 entropy T*S EENTRO = 0.04935058 eigenvalues EBANDS = -2139.18296020 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47825703 eV energy without entropy = -383.52760761 energy(sigma->0) = -383.49470722 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6614507E-02 (-0.1474680E-03) number of electron 184.0000030 magnetization augmentation part 6.1505385 magnetization Broyden mixing: rms(total) = 0.57558E-02 rms(broyden)= 0.57270E-02 rms(prec ) = 0.67017E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3376 5.5199 2.4867 2.4867 1.0657 1.0657 1.0964 1.1013 1.1013 0.9635 0.9635 0.6153 0.6153 0.3659 0.3088 0.3088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13988.15369293 -Hartree energ DENC = -20341.93322389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23571678 PAW double counting = 18923.25439674 -18778.79795154 entropy T*S EENTRO = 0.04938232 eigenvalues EBANDS = -2136.68859047 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48487154 eV energy without entropy = -383.53425386 energy(sigma->0) = -383.50133231 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4189604E-02 (-0.3068370E-04) number of electron 184.0000030 magnetization augmentation part 6.1502558 magnetization Broyden mixing: rms(total) = 0.74020E-02 rms(broyden)= 0.73919E-02 rms(prec ) = 0.83612E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3719 5.8131 2.7226 2.5155 1.3269 1.1934 1.1934 1.1060 1.1060 0.8515 0.8515 0.7929 0.7929 0.7010 0.3658 0.3087 0.3087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13988.15369293 -Hartree energ DENC = -20342.80300523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23632879 PAW double counting = 18927.58227281 -18783.12655948 entropy T*S EENTRO = 0.04967841 eigenvalues EBANDS = -2135.82317495 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48906114 eV energy without entropy = -383.53873955 energy(sigma->0) = -383.50562061 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5244312E-02 (-0.2327084E-04) number of electron 184.0000030 magnetization augmentation part 6.1501729 magnetization Broyden mixing: rms(total) = 0.58237E-02 rms(broyden)= 0.58229E-02 rms(prec ) = 0.65829E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4619 6.8715 3.1598 2.3746 1.7747 1.2596 1.2596 1.0277 1.0277 0.9852 0.9852 0.8926 0.8926 0.6792 0.6792 0.3658 0.3087 0.3087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13988.15369293 -Hartree energ DENC = -20343.65729293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22977647 PAW double counting = 18933.29155745 -18788.83567096 entropy T*S EENTRO = 0.04960511 eigenvalues EBANDS = -2134.96767911 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49430545 eV energy without entropy = -383.54391056 energy(sigma->0) = -383.51084049 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3961259E-02 (-0.2422140E-04) number of electron 184.0000030 magnetization augmentation part 6.1502479 magnetization Broyden mixing: rms(total) = 0.18177E-02 rms(broyden)= 0.17891E-02 rms(prec ) = 0.21950E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4792 7.2099 3.3806 2.2549 2.2549 1.0428 1.0428 1.1735 1.1735 1.0290 1.0290 0.8898 0.8898 0.9055 0.6834 0.6834 0.3658 0.3087 0.3087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13988.15369293 -Hartree energ DENC = -20344.33573356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22247901 PAW double counting = 18935.26322257 -18790.80619523 entropy T*S EENTRO = 0.04939990 eigenvalues EBANDS = -2134.28683793 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49826671 eV energy without entropy = -383.54766661 energy(sigma->0) = -383.51473334 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1813110E-02 (-0.7682102E-05) number of electron 184.0000030 magnetization augmentation part 6.1501339 magnetization Broyden mixing: rms(total) = 0.12941E-02 rms(broyden)= 0.12862E-02 rms(prec ) = 0.15471E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4890 7.4263 3.4954 2.2603 2.2603 1.5060 1.2594 1.0152 1.0152 1.0513 1.0513 0.9684 0.9684 0.8370 0.8370 0.6779 0.6779 0.3658 0.3087 0.3087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13988.15369293 -Hartree energ DENC = -20344.46244871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21889808 PAW double counting = 18936.10327572 -18791.64599260 entropy T*S EENTRO = 0.04931965 eigenvalues EBANDS = -2134.15853049 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50007982 eV energy without entropy = -383.54939947 energy(sigma->0) = -383.51651970 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1086865E-02 (-0.3115692E-05) number of electron 184.0000030 magnetization augmentation part 6.1501464 magnetization Broyden mixing: rms(total) = 0.11001E-02 rms(broyden)= 0.10989E-02 rms(prec ) = 0.13074E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5801 7.8619 4.4485 2.5222 2.5222 1.5452 1.5452 1.0551 1.0551 0.9581 0.9581 1.1204 0.9781 0.9781 0.8597 0.8597 0.6758 0.6758 0.3658 0.3087 0.3087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13988.15369293 -Hartree energ DENC = -20344.53422577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21623350 PAW double counting = 18935.58111060 -18791.12362019 entropy T*S EENTRO = 0.04931012 eigenvalues EBANDS = -2134.08537347 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50116669 eV energy without entropy = -383.55047681 energy(sigma->0) = -383.51760339 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1075945E-02 (-0.5628138E-05) number of electron 184.0000030 magnetization augmentation part 6.1501215 magnetization Broyden mixing: rms(total) = 0.52020E-03 rms(broyden)= 0.51699E-03 rms(prec ) = 0.61800E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6002 8.0908 4.8998 2.5569 2.5569 1.6899 1.6899 1.0662 1.0662 0.9679 0.9679 1.0777 1.0777 1.0678 0.8951 0.8951 0.7152 0.6697 0.6697 0.3658 0.3087 0.3087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13988.15369293 -Hartree energ DENC = -20344.61033149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21441832 PAW double counting = 18935.98007436 -18791.52278016 entropy T*S EENTRO = 0.04936097 eigenvalues EBANDS = -2134.00838316 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50224263 eV energy without entropy = -383.55160360 energy(sigma->0) = -383.51869629 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2367032E-03 (-0.5400197E-06) number of electron 184.0000030 magnetization augmentation part 6.1500900 magnetization Broyden mixing: rms(total) = 0.53871E-03 rms(broyden)= 0.53816E-03 rms(prec ) = 0.61828E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6231 8.3019 5.1505 2.6910 2.6910 1.6970 1.6970 1.3217 1.3217 1.0470 1.0470 0.9866 0.9866 1.0226 0.8926 0.8926 0.3087 0.3087 0.3658 0.8178 0.8178 0.6718 0.6718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13988.15369293 -Hartree energ DENC = -20344.64746650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21445218 PAW double counting = 18935.84219706 -18791.38500880 entropy T*S EENTRO = 0.04932539 eigenvalues EBANDS = -2133.97137718 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50247933 eV energy without entropy = -383.55180472 energy(sigma->0) = -383.51892113 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.2172766E-03 (-0.6682646E-06) number of electron 184.0000030 magnetization augmentation part 6.1501074 magnetization Broyden mixing: rms(total) = 0.39073E-03 rms(broyden)= 0.38916E-03 rms(prec ) = 0.43987E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6425 8.4981 5.4932 3.0683 2.5191 1.8439 1.5570 1.5570 1.2374 1.2374 1.0434 1.0434 1.0144 1.0144 0.9385 0.9385 0.8698 0.8698 0.3087 0.3087 0.3658 0.7225 0.6644 0.6644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13988.15369293 -Hartree energ DENC = -20344.67406673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21430044 PAW double counting = 18934.79748127 -18790.34034146 entropy T*S EENTRO = 0.04935453 eigenvalues EBANDS = -2133.94482319 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50269661 eV energy without entropy = -383.55205115 energy(sigma->0) = -383.51914812 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.8258115E-04 (-0.3232650E-06) number of electron 184.0000030 magnetization augmentation part 6.1501116 magnetization Broyden mixing: rms(total) = 0.21047E-03 rms(broyden)= 0.21027E-03 rms(prec ) = 0.24002E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6576 8.5612 5.7171 3.2984 2.4866 2.2125 1.7285 1.7285 1.2264 1.2264 1.0189 1.0189 1.0088 1.0088 0.3087 0.3087 0.3658 0.9187 0.9187 0.9123 0.8405 0.8405 0.7896 0.6687 0.6687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13988.15369293 -Hartree energ DENC = -20344.68802796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21437090 PAW double counting = 18934.69972876 -18790.24257439 entropy T*S EENTRO = 0.04935767 eigenvalues EBANDS = -2133.93103269 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50277919 eV energy without entropy = -383.55213686 energy(sigma->0) = -383.51923175 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.5003153E-04 (-0.1901478E-06) number of electron 184.0000030 magnetization augmentation part 6.1501115 magnetization Broyden mixing: rms(total) = 0.16771E-03 rms(broyden)= 0.16698E-03 rms(prec ) = 0.18915E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6797 8.6384 6.0792 3.6478 2.5036 2.5036 1.6493 1.2451 1.2451 1.3923 1.3923 1.0436 1.0436 0.9724 0.9724 0.3087 0.3087 0.3658 0.9897 0.9897 0.8925 0.8925 0.7902 0.7902 0.6679 0.6679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13988.15369293 -Hartree energ DENC = -20344.70581983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21458172 PAW double counting = 18934.70568802 -18790.24856446 entropy T*S EENTRO = 0.04935834 eigenvalues EBANDS = -2133.91347153 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50282922 eV energy without entropy = -383.55218757 energy(sigma->0) = -383.51928200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2301527E-04 (-0.1112973E-06) number of electron 184.0000030 magnetization augmentation part 6.1501042 magnetization Broyden mixing: rms(total) = 0.11544E-03 rms(broyden)= 0.11536E-03 rms(prec ) = 0.12762E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6921 8.6862 6.1736 3.8024 2.5782 2.5782 1.7487 1.7487 1.2809 1.2809 1.3993 1.0376 1.0376 0.9830 0.9830 0.9555 0.9555 1.0134 1.0134 0.3087 0.3087 0.3658 0.8371 0.8371 0.7458 0.6670 0.6670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13988.15369293 -Hartree energ DENC = -20344.71487941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21467309 PAW double counting = 18934.77410273 -18790.31699051 entropy T*S EENTRO = 0.04935193 eigenvalues EBANDS = -2133.90450860 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50285224 eV energy without entropy = -383.55220417 energy(sigma->0) = -383.51930288 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.1666841E-04 (-0.6332923E-07) number of electron 184.0000030 magnetization augmentation part 6.1501064 magnetization Broyden mixing: rms(total) = 0.87887E-04 rms(broyden)= 0.87696E-04 rms(prec ) = 0.98152E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7183 8.8171 6.5315 4.1679 2.7017 2.7017 2.1155 1.5333 1.2689 1.2689 1.3728 1.3728 1.0527 1.0527 0.9868 0.9868 1.0444 0.9375 0.9375 0.3087 0.3087 0.3658 0.8364 0.8364 0.7761 0.7761 0.6673 0.6673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13988.15369293 -Hartree energ DENC = -20344.71733882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21461654 PAW double counting = 18934.91409098 -18790.45694354 entropy T*S EENTRO = 0.04935483 eigenvalues EBANDS = -2133.90204742 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50286891 eV energy without entropy = -383.55222374 energy(sigma->0) = -383.51932052 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.6683380E-05 (-0.3350000E-07) number of electron 184.0000030 magnetization augmentation part 6.1501064 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13988.15369293 -Hartree energ DENC = -20344.71852458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21458985 PAW double counting = 18934.95246195 -18790.49530591 entropy T*S EENTRO = 0.04935502 eigenvalues EBANDS = -2133.90085045 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50287559 eV energy without entropy = -383.55223062 energy(sigma->0) = -383.51932727 -------------------------------------------------------------------------------------------------------- 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 -57.5938 2 -57.4109 3 -57.9738 4 -57.6492 5 -57.5758 6 -58.0240 7 -93.0732 8 -93.5240 9 -93.0519 10 -92.7896 11 -92.7767 12 -93.1833 13 -93.5774 14 -93.1424 15 -92.7965 16 -92.8385 17 -79.3719 18 -79.7138 19 -80.4310 20 -80.2555 21 -79.5016 22 -79.8295 23 -80.4884 24 -80.2917 25 -71.9837 26 -72.2244 27 -72.2685 28 -71.9533 29 -72.1906 30 -72.3083 31 -41.7185 32 -41.6262 33 -43.4329 34 -41.2122 35 -41.1660 36 -41.2725 37 -41.7681 38 -41.8008 39 -41.7349 40 -44.7449 41 -44.6911 42 -39.7778 43 -39.7746 44 -39.7122 45 -39.8023 46 -39.6999 47 -39.8210 48 -42.9280 49 -42.9237 50 -42.9155 51 -42.9987 52 -41.7756 53 -41.6845 54 -43.5317 55 -41.3875 56 -41.3304 57 -41.4651 58 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-5.9040 2.00001 89 -5.4083 2.05839 90 -5.3876 2.03591 91 -5.3675 1.99975 92 -5.3354 1.90594 93 -0.8295 -0.00000 94 -0.7697 -0.00000 95 -0.3751 -0.00000 96 -0.3358 -0.00000 97 -0.2028 -0.00000 98 -0.1062 -0.00000 99 -0.0595 -0.00000 100 -0.0398 -0.00000 101 0.1447 0.00000 102 0.2422 0.00000 103 0.2872 0.00000 104 0.3327 0.00000 105 0.3769 0.00000 106 0.4084 0.00000 107 0.5122 0.00000 108 0.5232 0.00000 109 0.5466 0.00000 110 0.6032 0.00000 111 0.6348 0.00000 112 0.6611 0.00000 113 0.6753 0.00000 114 0.6991 0.00000 115 0.7511 0.00000 116 0.7674 0.00000 117 0.8040 0.00000 118 0.8146 0.00000 119 0.8320 0.00000 120 0.8449 0.00000 121 0.9082 0.00000 122 0.9222 0.00000 123 0.9244 0.00000 124 1.0432 0.00000 125 1.0512 0.00000 126 1.0818 0.00000 127 1.0959 0.00000 128 1.1127 0.00000 129 1.1507 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 18.001 0.002 0.004 -0.001 -0.005 -0.014 0.004 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 -4.311 0.005 -0.002 8.436 -0.004 -0.005 8.447 -0.003 0.005 -18.664 0.005 -0.010 -0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.655 0.003 0.003 0.004 0.005 -0.002 8.436 -0.010 0.003 -18.643 total augmentation occupancy for first ion, spin component: 1 7.260 -3.077 0.098 0.202 -0.033 0.014 0.031 -0.006 -3.077 1.332 -0.074 -0.160 0.032 -0.008 -0.018 0.003 0.098 -0.074 1.592 -0.000 -0.004 0.137 -0.003 0.006 0.202 -0.160 -0.000 1.588 0.001 -0.003 0.131 -0.002 -0.033 0.032 -0.004 0.001 1.600 0.006 -0.002 0.124 0.014 -0.008 0.137 -0.003 0.006 0.012 -0.000 0.001 0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.003 0.006 -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 5034.65851 3712.36374 5241.11873 607.25434 -445.76410 1359.91754 Hartree 7028.51507 5839.25853 7476.94106 509.73064 -375.63913 1318.82594 E(xc) -723.88633 -724.10383 -723.91951 0.29071 -0.30307 -0.09329 Local -14055.29825-11540.00265-14685.24483 -1109.20206 799.93203 -2681.21009 n-local -65.52200 -62.95460 -64.75156 -0.32148 -0.07881 -1.75945 augment 10.99891 10.20767 10.07659 -0.33942 1.45472 -0.00555 Kinetic 2746.86771 2741.75862 2721.86609 -7.32430 20.56010 4.16735 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.9036458 -10.7097669 -11.1506785 0.0884315 0.1617510 -0.1575497 in kB -1.9410638 -1.9065495 -1.9850405 0.0157426 0.0287949 -0.0280469 external PRESSURE = -1.9442179 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 ----------------------------------------------------------------------------------------------- 0.942E+02 -.321E+02 -.106E+03 -.931E+02 0.308E+02 0.103E+03 -.104E+01 0.131E+01 0.332E+01 0.169E-03 -.595E-04 0.784E-04 0.538E+02 0.182E+03 0.264E+02 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-.736E-05 -.262E+02 -.582E+02 -.556E+02 0.274E+02 0.652E+02 0.574E+02 -.118E+01 -.693E+01 -.176E+01 0.475E-04 0.324E-03 0.890E-04 -.749E+02 0.574E+02 -.460E+02 0.808E+02 -.617E+02 0.476E+02 -.571E+01 0.424E+01 -.165E+01 0.255E-03 -.160E-03 0.782E-04 -.701E+02 0.112E+02 0.645E+02 0.754E+02 -.964E+01 -.693E+02 -.521E+01 -.157E+01 0.477E+01 0.156E-03 0.522E-04 -.139E-03 -.344E+02 0.829E+02 -.328E+02 0.363E+02 -.881E+02 0.370E+02 -.192E+01 0.534E+01 -.426E+01 0.551E-04 -.151E-03 0.109E-03 ----------------------------------------------------------------------------------------------- 0.388E+02 -.603E+02 -.341E+02 -.263E-12 -.298E-12 0.199E-12 -.389E+02 0.602E+02 0.341E+02 -.126E-02 0.988E-03 0.674E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.15390 10.57982 4.64432 0.035807 -0.027247 0.003019 7.70983 7.97092 3.92233 -0.009361 -0.037795 0.006655 3.80269 9.14883 3.16851 -0.001157 0.010171 0.001531 19.65663 12.74648 7.53868 0.023840 0.015669 0.014079 16.76333 11.58797 7.58236 0.005081 -0.012351 -0.014189 18.15290 15.49009 7.54316 -0.005202 -0.010831 -0.018592 7.76905 9.83390 4.02453 0.077579 -0.028857 -0.039328 4.74978 10.74292 3.43344 0.014932 -0.021194 0.016502 10.51930 10.82377 5.16646 -0.013947 -0.095005 -0.012382 13.18784 9.52035 5.16340 0.023137 0.053910 0.067125 10.95531 8.47932 7.03279 -0.058791 -0.016066 -0.058437 18.47083 11.46637 6.83285 0.000761 0.066035 -0.025298 19.57854 14.47862 6.86816 -0.004388 0.045227 -0.031909 19.38236 8.41671 6.77564 0.083143 -0.029643 -0.104972 17.44103 6.38666 5.71273 -0.184924 0.078299 -0.151334 17.27505 7.29634 8.62402 0.196429 -0.025100 0.334971 8.14392 10.47671 2.54793 0.039374 0.008233 0.003796 8.97903 10.23833 5.08011 -0.085043 0.009203 -0.011848 5.47807 11.25243 2.01467 -0.026448 0.060935 -0.052808 3.69409 11.96409 3.85063 -0.044519 0.007080 0.007168 18.37667 11.63684 5.18828 0.008348 0.004877 0.026194 19.07400 9.97608 7.18925 -0.029342 -0.011638 0.020706 19.45157 14.25927 5.20999 -0.000325 0.041049 0.002207 21.00350 15.31534 7.09384 0.003041 -0.086931 -0.069868 11.56360 9.56719 5.79047 -0.043832 -0.033644 0.037751 10.06813 9.22395 8.31195 0.081340 0.042863 0.039607 13.84765 11.11358 5.25352 0.077955 0.036344 -0.111035 18.02534 7.36832 7.03840 0.007104 0.043411 0.048547 18.34659 7.68150 9.92906 -0.382911 0.009202 -0.243484 18.46740 5.12669 5.13645 0.035843 -0.154043 0.135602 5.80656 10.00668 5.52055 -0.007030 0.017295 0.033333 6.39499 11.59638 5.00229 -0.024533 0.007797 0.012290 7.39011 10.89858 2.08635 -0.025488 -0.014680 0.011292 7.55306 7.50141 4.90416 -0.016534 0.013145 0.036629 8.66009 7.58567 3.52257 0.007285 0.017899 -0.018158 6.90706 7.63412 3.24913 -0.007549 -0.006246 -0.013294 3.01037 9.27896 2.41451 0.008195 -0.013949 0.014302 3.33284 8.79655 4.10062 -0.001349 -0.003695 -0.014949 4.47461 8.35169 2.81459 -0.017224 0.008521 0.005960 4.92225 11.72517 1.37368 0.024959 -0.023119 0.026481 2.84043 11.71316 4.23612 0.024376 0.008452 -0.013305 11.01134 11.22493 3.82364 0.031119 0.026499 -0.065866 10.48253 11.99594 6.08022 -0.010113 0.063698 0.059795 13.90737 8.47436 5.95158 0.021583 -0.033685 0.013467 13.25076 9.17150 3.71667 -0.014882 -0.020059 -0.069523 10.01371 7.49706 6.42251 0.005352 -0.008261 -0.003119 12.13879 7.78944 7.61578 0.009170 0.016313 0.017385 9.12236 9.55440 8.13842 -0.049049 -0.008258 -0.028466 10.54077 9.84503 8.96651 -0.002005 -0.022563 -0.009539 14.54330 11.41504 4.57342 -0.025187 -0.036427 -0.018447 14.01128 11.56838 6.14646 -0.018324 0.015276 0.103290 19.53566 12.77376 8.63467 0.008024 0.011307 0.025811 20.68170 12.38159 7.34911 0.002061 -0.017137 -0.007364 18.76211 12.47415 4.85220 -0.021947 -0.022993 0.028099 16.75365 11.40050 8.66635 0.038288 -0.006331 -0.006766 16.11577 10.83889 7.10344 -0.048025 -0.021714 0.010415 16.32163 12.58034 7.40328 0.000739 0.008187 -0.004353 18.13053 16.49681 7.09713 0.005356 -0.003995 0.015681 18.21327 15.60274 8.63771 0.011829 0.003251 -0.024770 17.19011 15.00825 7.31603 -0.006910 -0.004947 0.002594 19.69644 15.00589 4.63907 -0.010028 -0.034238 0.031451 21.01790 16.00691 7.76971 0.000303 0.075403 0.072835 19.72332 8.31408 5.31813 -0.000674 0.006274 0.080940 20.55909 8.00958 7.59773 -0.013667 -0.000521 -0.013287 16.18034 5.76025 6.20709 0.015259 -0.006265 0.008332 17.18876 7.24943 4.51974 0.024126 -0.026719 0.046551 16.15518 8.27666 8.74331 0.001966 -0.004594 -0.042040 16.77262 5.90137 8.81749 0.016064 0.054828 -0.036559 18.52187 8.65270 10.16538 0.038320 0.053022 0.029503 19.14551 7.09962 10.14612 0.169975 -0.093293 0.032774 19.20877 5.35088 4.47966 0.065041 0.009561 -0.062904 18.75360 4.36784 5.75602 -0.032397 0.074802 -0.086474 ----------------------------------------------------------------------------------- total drift: -0.031640 -0.021252 0.033219 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5028755912 eV energy without entropy= -383.5522306157 energy(sigma->0) = -383.51932727 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.493 0.013 2.178 2 0.672 1.505 0.017 2.195 3 0.671 1.503 0.017 2.192 4 0.672 1.494 0.013 2.179 5 0.672 1.505 0.017 2.195 6 0.671 1.503 0.017 2.192 7 0.667 0.959 0.333 1.958 8 0.672 0.959 0.318 1.950 9 0.678 0.964 0.267 1.909 10 0.679 0.986 0.240 1.905 11 0.679 0.981 0.234 1.894 12 0.666 0.960 0.336 1.962 13 0.672 0.958 0.317 1.947 14 0.673 0.965 0.275 1.913 15 0.679 0.984 0.238 1.901 16 0.679 0.975 0.234 1.888 17 1.243 2.951 0.010 4.204 18 1.236 2.971 0.005 4.211 19 1.242 2.953 0.010 4.204 20 1.245 2.944 0.010 4.199 21 1.243 2.948 0.010 4.202 22 1.234 2.978 0.005 4.217 23 1.242 2.951 0.010 4.203 24 1.245 2.945 0.010 4.200 25 0.974 2.194 0.006 3.174 26 0.964 2.233 0.014 3.211 27 0.964 2.236 0.014 3.214 28 0.975 2.199 0.006 3.180 29 0.960 2.241 0.014 3.215 30 0.965 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 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.152 0.001 0.000 0.153 43 0.153 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.152 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 0.162 0.004 0.000 0.166 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 0.163 60 0.161 0.002 0.000 0.164 61 0.154 0.006 0.000 0.160 62 0.156 0.006 0.000 0.162 63 0.151 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 0.151 0.001 0.000 0.152 69 0.161 0.004 0.000 0.166 70 0.162 0.004 0.000 0.167 71 0.161 0.004 0.000 0.166 72 0.160 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.78 3.03 91.92 total amount of memory used by VASP MPI-rank0 563007. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7975. 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): 718.119 User time (sec): 650.414 System time (sec): 67.705 Elapsed time (sec): 720.394 Maximum memory used (kb): 1305148. Average memory used (kb): N/A Minor page faults: 388552 Major page faults: 0 Voluntary context switches: 12400