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 07:00:01 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 0.203 0.530 0.304- 31 1.10 32 1.11 8 1.85 7 1.88 2 0.254 0.398 0.257- 34 1.10 36 1.10 35 1.10 7 1.86 3 0.124 0.458 0.207- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.658 0.638 0.507- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.561 0.579 0.510- 56 1.10 57 1.10 55 1.10 12 1.88 6 0.608 0.775 0.506- 60 1.10 58 1.10 59 1.11 13 1.88 7 0.256 0.491 0.263- 17 1.65 18 1.66 2 1.86 1 1.88 8 0.156 0.537 0.224- 20 1.66 19 1.67 1 1.85 3 1.87 9 0.348 0.542 0.340- 42 1.47 43 1.47 18 1.65 25 1.75 10 0.438 0.476 0.342- 44 1.48 45 1.48 27 1.72 25 1.74 11 0.363 0.424 0.464- 46 1.49 47 1.49 26 1.73 25 1.76 12 0.618 0.573 0.461- 22 1.66 21 1.66 5 1.88 4 1.88 13 0.655 0.724 0.461- 24 1.66 23 1.68 4 1.86 6 1.88 14 0.649 0.421 0.457- 64 1.50 63 1.50 22 1.65 28 1.74 15 0.583 0.320 0.386- 65 1.48 66 1.49 30 1.73 28 1.76 16 0.578 0.364 0.580- 67 1.50 68 1.50 29 1.73 28 1.75 17 0.268 0.522 0.164- 33 0.99 7 1.65 18 0.298 0.510 0.332- 9 1.65 7 1.66 19 0.180 0.562 0.129- 40 0.97 8 1.67 20 0.122 0.598 0.255- 41 0.98 8 1.66 21 0.617 0.581 0.351- 54 0.98 12 1.66 22 0.640 0.499 0.486- 14 1.65 12 1.66 23 0.655 0.711 0.350- 61 0.97 13 1.68 24 0.702 0.768 0.476- 62 0.96 13 1.66 25 0.383 0.480 0.383- 10 1.74 9 1.75 11 1.76 26 0.332 0.461 0.549- 48 1.01 49 1.03 11 1.73 27 0.460 0.555 0.349- 51 1.00 50 1.03 10 1.72 28 0.603 0.369 0.474- 14 1.74 16 1.75 15 1.76 29 0.613 0.383 0.668- 70 1.02 69 1.03 16 1.73 30 0.618 0.257 0.347- 71 1.01 72 1.03 15 1.73 31 0.191 0.501 0.363- 1 1.10 32 0.211 0.581 0.327- 1 1.11 33 0.244 0.546 0.133- 17 0.99 34 0.249 0.374 0.322- 2 1.10 35 0.286 0.378 0.231- 2 1.10 36 0.227 0.382 0.213- 2 1.10 37 0.098 0.466 0.157- 3 1.10 38 0.108 0.441 0.269- 3 1.10 39 0.146 0.418 0.184- 3 1.10 40 0.161 0.587 0.088- 19 0.97 41 0.092 0.585 0.279- 20 0.98 42 0.365 0.562 0.252- 9 1.47 43 0.346 0.599 0.400- 9 1.47 44 0.461 0.423 0.392- 10 1.48 45 0.439 0.459 0.245- 10 1.48 46 0.332 0.375 0.423- 11 1.49 47 0.402 0.389 0.503- 11 1.49 48 0.301 0.477 0.537- 26 1.01 49 0.348 0.493 0.593- 26 1.03 50 0.483 0.571 0.302- 27 1.03 51 0.467 0.579 0.406- 27 1.00 52 0.654 0.639 0.580- 4 1.10 53 0.692 0.621 0.493- 4 1.10 54 0.628 0.623 0.327- 21 0.98 55 0.559 0.570 0.583- 5 1.10 56 0.539 0.541 0.479- 5 1.10 57 0.546 0.628 0.498- 5 1.10 58 0.607 0.825 0.477- 6 1.10 59 0.610 0.780 0.580- 6 1.11 60 0.575 0.751 0.493- 6 1.10 61 0.660 0.750 0.312- 23 0.97 62 0.703 0.801 0.524- 24 0.96 63 0.660 0.416 0.360- 14 1.50 64 0.688 0.399 0.513- 14 1.50 65 0.541 0.289 0.418- 15 1.48 66 0.575 0.362 0.305- 15 1.49 67 0.540 0.411 0.587- 16 1.50 68 0.562 0.293 0.591- 16 1.50 69 0.620 0.432 0.680- 29 1.03 70 0.641 0.355 0.681- 29 1.02 71 0.642 0.267 0.301- 30 1.01 72 0.627 0.217 0.386- 30 1.03 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) 0.202697220 0.529815350 0.304391890 0.254158310 0.398208390 0.257497580 0.123895710 0.458162770 0.207011990 0.657678850 0.638165110 0.506895950 0.560725180 0.578514930 0.510238780 0.607596630 0.774737690 0.506216780 0.256104270 0.491253770 0.263214710 0.156066830 0.537137850 0.223858960 0.348350600 0.541615350 0.339538760 0.437665200 0.476318680 0.341505420 0.362815110 0.424193660 0.464073750 0.618322180 0.573359570 0.460784680 0.655386300 0.724219840 0.460954450 0.649112690 0.420940460 0.457482300 0.583347770 0.319961350 0.385698470 0.578365570 0.363523610 0.579719340 0.267965990 0.521693910 0.163614880 0.297629880 0.510237020 0.331588510 0.180101560 0.562031560 0.128908220 0.121534110 0.597501100 0.255309270 0.616639040 0.580831930 0.350576820 0.639897460 0.499480340 0.486039880 0.655265980 0.711489090 0.350160350 0.701733060 0.768333990 0.476478390 0.383471290 0.479641790 0.382708460 0.332421610 0.460612630 0.549253290 0.460042420 0.555436930 0.348989500 0.603250630 0.369112270 0.474205290 0.613029430 0.382901450 0.668173610 0.617738530 0.257170220 0.346858120 0.190839470 0.501160110 0.362521850 0.211179210 0.580757450 0.327370380 0.243677020 0.545884870 0.133148200 0.248881150 0.374141090 0.322320540 0.285695620 0.378194180 0.231410370 0.227282980 0.381888680 0.212927070 0.097541680 0.465540510 0.156779200 0.108070010 0.441463550 0.269471500 0.145786760 0.417643220 0.183663760 0.161274240 0.587123570 0.087832710 0.092241470 0.584621740 0.278956220 0.364800540 0.562269970 0.251573730 0.346489300 0.599391020 0.400173590 0.460642110 0.422894530 0.391912040 0.439054250 0.459232020 0.245219190 0.331540770 0.375493400 0.422831470 0.402271950 0.389387050 0.502572330 0.301065850 0.477184180 0.537430040 0.347751470 0.492929720 0.592538290 0.482659000 0.571279010 0.301786480 0.466519690 0.578975680 0.406328070 0.654395620 0.639247150 0.580061840 0.692014170 0.620925860 0.493468560 0.628227030 0.623024630 0.327294650 0.559414100 0.570008710 0.582780200 0.538718100 0.541379100 0.478842260 0.545622690 0.627781670 0.497888860 0.606592490 0.825351270 0.477017610 0.609988040 0.780133790 0.579528140 0.575189890 0.750951420 0.492592360 0.660363670 0.750368510 0.312427250 0.702868200 0.801150740 0.523538840 0.660169120 0.415663500 0.360146670 0.688348010 0.399431790 0.512525100 0.541412350 0.288875210 0.417812700 0.575241300 0.362273110 0.305470470 0.540014930 0.411355080 0.587322370 0.562414800 0.292839970 0.591018240 0.619586870 0.432473150 0.680226380 0.640631710 0.355180210 0.681290500 0.641584130 0.267465560 0.301461390 0.626606680 0.217364800 0.386378400 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) 0.20269722 0.52981535 0.30439189 0.25415831 0.39820839 0.25749758 0.12389571 0.45816277 0.20701199 0.65767885 0.63816511 0.50689595 0.56072518 0.57851493 0.51023878 0.60759663 0.77473769 0.50621678 0.25610427 0.49125377 0.26321471 0.15606683 0.53713785 0.22385896 0.34835060 0.54161535 0.33953876 0.43766520 0.47631868 0.34150542 0.36281511 0.42419366 0.46407375 0.61832218 0.57335957 0.46078468 0.65538630 0.72421984 0.46095445 0.64911269 0.42094046 0.45748230 0.58334777 0.31996135 0.38569847 0.57836557 0.36352361 0.57971934 0.26796599 0.52169391 0.16361488 0.29762988 0.51023702 0.33158851 0.18010156 0.56203156 0.12890822 0.12153411 0.59750110 0.25530927 0.61663904 0.58083193 0.35057682 0.63989746 0.49948034 0.48603988 0.65526598 0.71148909 0.35016035 0.70173306 0.76833399 0.47647839 0.38347129 0.47964179 0.38270846 0.33242161 0.46061263 0.54925329 0.46004242 0.55543693 0.34898950 0.60325063 0.36911227 0.47420529 0.61302943 0.38290145 0.66817361 0.61773853 0.25717022 0.34685812 0.19083947 0.50116011 0.36252185 0.21117921 0.58075745 0.32737038 0.24367702 0.54588487 0.13314820 0.24888115 0.37414109 0.32232054 0.28569562 0.37819418 0.23141037 0.22728298 0.38188868 0.21292707 0.09754168 0.46554051 0.15677920 0.10807001 0.44146355 0.26947150 0.14578676 0.41764322 0.18366376 0.16127424 0.58712357 0.08783271 0.09224147 0.58462174 0.27895622 0.36480054 0.56226997 0.25157373 0.34648930 0.59939102 0.40017359 0.46064211 0.42289453 0.39191204 0.43905425 0.45923202 0.24521919 0.33154077 0.37549340 0.42283147 0.40227195 0.38938705 0.50257233 0.30106585 0.47718418 0.53743004 0.34775147 0.49292972 0.59253829 0.48265900 0.57127901 0.30178648 0.46651969 0.57897568 0.40632807 0.65439562 0.63924715 0.58006184 0.69201417 0.62092586 0.49346856 0.62822703 0.62302463 0.32729465 0.55941410 0.57000871 0.58278020 0.53871810 0.54137910 0.47884226 0.54562269 0.62778167 0.49788886 0.60659249 0.82535127 0.47701761 0.60998804 0.78013379 0.57952814 0.57518989 0.75095142 0.49259236 0.66036367 0.75036851 0.31242725 0.70286820 0.80115074 0.52353884 0.66016912 0.41566350 0.36014667 0.68834801 0.39943179 0.51252510 0.54141235 0.28887521 0.41781270 0.57524130 0.36227311 0.30547047 0.54001493 0.41135508 0.58732237 0.56241480 0.29283997 0.59101824 0.61958687 0.43247315 0.68022638 0.64063171 0.35518021 0.68129050 0.64158413 0.26746556 0.30146139 0.62660668 0.21736480 0.38637840 position of ions in cartesian coordinates (Angst): 6.08091660 10.59630700 4.56587835 7.62474930 7.96416780 3.86246370 3.71687130 9.16325540 3.10517985 19.73036550 12.76330220 7.60343925 16.82175540 11.57029860 7.65358170 18.22789890 15.49475380 7.59325170 7.68312810 9.82507540 3.94822065 4.68200490 10.74275700 3.35788440 10.45051800 10.83230700 5.09308140 13.12995600 9.52637360 5.12258130 10.88445330 8.48387320 6.96110625 18.54966540 11.46719140 6.91177020 19.66158900 14.48439680 6.91431675 19.47338070 8.41880920 6.86223450 17.50043310 6.39922700 5.78547705 17.35096710 7.27047220 8.69579010 8.03897970 10.43387820 2.45422320 8.92889640 10.20474040 4.97382765 5.40304680 11.24063120 1.93362330 3.64602330 11.95002200 3.82963905 18.49917120 11.61663860 5.25865230 19.19692380 9.98960680 7.29059820 19.65797940 14.22978180 5.25240525 21.05199180 15.36667980 7.14717585 11.50413870 9.59283580 5.74062690 9.97264830 9.21225260 8.23879935 13.80127260 11.10873860 5.23484250 18.09751890 7.38224540 7.11307935 18.39088290 7.65802900 10.02260415 18.53215590 5.14340440 5.20287180 5.72518410 10.02320220 5.43782775 6.33537630 11.61514900 4.91055570 7.31031060 10.91769740 1.99722300 7.46643450 7.48282180 4.83480810 8.57086860 7.56388360 3.47115555 6.81848940 7.63777360 3.19390605 2.92625040 9.31081020 2.35168800 3.24210030 8.82927100 4.04207250 4.37360280 8.35286440 2.75495640 4.83822720 11.74247140 1.31749065 2.76724410 11.69243480 4.18434330 10.94401620 11.24539940 3.77360595 10.39467900 11.98782040 6.00260385 13.81926330 8.45789060 5.87868060 13.17162750 9.18464040 3.67828785 9.94622310 7.50986800 6.34247205 12.06815850 7.78774100 7.53858495 9.03197550 9.54368360 8.06145060 10.43254410 9.85859440 8.88807435 14.47977000 11.42558020 4.52679720 13.99559070 11.57951360 6.09492105 19.63186860 12.78494300 8.70092760 20.76042510 12.41851720 7.40202840 18.84681090 12.46049260 4.90941975 16.78242300 11.40017420 8.74170300 16.16154300 10.82758200 7.18263390 16.36868070 12.55563340 7.46833290 18.19777470 16.50702540 7.15526415 18.29964120 15.60267580 8.69292210 17.25569670 15.01902840 7.38888540 19.81091010 15.00737020 4.68640875 21.08604600 16.02301480 7.85308260 19.80507360 8.31327000 5.40220005 20.65044030 7.98863580 7.68787650 16.24237050 5.77750420 6.26719050 17.25723900 7.24546220 4.58205705 16.20044790 8.22710160 8.80983555 16.87244400 5.85679940 8.86527360 18.58760610 8.64946300 10.20339570 19.21895130 7.10360420 10.21935750 19.24752390 5.34931120 4.52192085 18.79820040 4.34729600 5.79567600 -------------------------------------------------------------------------------------------------------- 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 563011. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7979. 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 2383 Maximum index for augmentation-charges 1423 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1446636E+04 (-0.4418265E+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 = 13768.05671613 -Hartree energ DENC = -19288.30746808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.62901113 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01681454 eigenvalues EBANDS = -1102.60880139 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1446.63622451 eV energy without entropy = 1446.61940998 energy(sigma->0) = 1446.63061967 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1219001E+04 (-0.1141923E+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 = 13768.05671613 -Hartree energ DENC = -19288.30746808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.62901113 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01644837 eigenvalues EBANDS = -2321.60984581 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 227.63481393 eV energy without entropy = 227.61836556 energy(sigma->0) = 227.62933114 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5907305E+03 (-0.5872141E+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 = 13768.05671613 -Hartree energ DENC = -19288.30746808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.62901113 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02666368 eigenvalues EBANDS = -2912.35057446 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.09569942 eV energy without entropy = -363.12236310 energy(sigma->0) = -363.10458731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7032963E+02 (-0.7005465E+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 = 13768.05671613 -Hartree energ DENC = -19288.30746808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.62901113 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03941438 eigenvalues EBANDS = -2982.69295519 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.42532944 eV energy without entropy = -433.46474383 energy(sigma->0) = -433.43846757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1576499E+01 (-0.1574560E+01) number of electron 183.9999952 magnetization augmentation part 8.2891071 magnetization Broyden mixing: rms(total) = 0.42642E+01 rms(broyden)= 0.42618E+01 rms(prec ) = 0.44250E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13768.05671613 -Hartree energ DENC = -19288.30746808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.62901113 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04012480 eigenvalues EBANDS = -2984.27016439 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.00182822 eV energy without entropy = -435.04195302 energy(sigma->0) = -435.01520315 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4602081E+02 (-0.1507895E+02) number of electron 183.9999956 magnetization augmentation part 6.3813661 magnetization Broyden mixing: rms(total) = 0.20791E+01 rms(broyden)= 0.20783E+01 rms(prec ) = 0.21173E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1468 1.1468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13768.05671613 -Hartree energ DENC = -19718.11594823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.98186899 PAW double counting = 10118.92494295 -9973.43469905 entropy T*S EENTRO = 0.04064419 eigenvalues EBANDS = -2528.67624966 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.98101909 eV energy without entropy = -389.02166328 energy(sigma->0) = -388.99456716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3489418E+01 (-0.1264388E+01) number of electron 183.9999954 magnetization augmentation part 6.0941753 magnetization Broyden mixing: rms(total) = 0.10410E+01 rms(broyden)= 0.10408E+01 rms(prec ) = 0.10661E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2918 1.2918 1.2918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13768.05671613 -Hartree energ DENC = -19858.68158691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.12132540 PAW double counting = 14982.98526814 -14838.20125978 entropy T*S EENTRO = 0.04425264 eigenvalues EBANDS = -2392.05802218 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.49160096 eV energy without entropy = -385.53585360 energy(sigma->0) = -385.50635184 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1457463E+01 (-0.1805953E+00) number of electron 183.9999954 magnetization augmentation part 6.1921875 magnetization Broyden mixing: rms(total) = 0.42319E+00 rms(broyden)= 0.42312E+00 rms(prec ) = 0.44281E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4755 2.2728 1.0769 1.0769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13768.05671613 -Hartree energ DENC = -19932.98937679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.17208786 PAW double counting = 17229.02044267 -17084.44946173 entropy T*S EENTRO = 0.03749968 eigenvalues EBANDS = -2320.12375121 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.03413780 eV energy without entropy = -384.07163748 energy(sigma->0) = -384.04663769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.5591341E+00 (-0.1308896E+00) number of electron 183.9999955 magnetization augmentation part 6.1602159 magnetization Broyden mixing: rms(total) = 0.11846E+00 rms(broyden)= 0.11828E+00 rms(prec ) = 0.13792E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3168 2.3257 1.0553 1.0553 0.8310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13768.05671613 -Hartree energ DENC = -20015.48367480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.35454039 PAW double counting = 18874.12826988 -18729.86440583 entropy T*S EENTRO = 0.02998826 eigenvalues EBANDS = -2240.93814333 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47500371 eV energy without entropy = -383.50499197 energy(sigma->0) = -383.48499980 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5332034E-01 (-0.3282778E-01) number of electron 183.9999954 magnetization augmentation part 6.1483975 magnetization Broyden mixing: rms(total) = 0.11264E+00 rms(broyden)= 0.11246E+00 rms(prec ) = 0.13013E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1432 2.3164 1.1181 0.9624 0.6596 0.6596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13768.05671613 -Hartree energ DENC = -20033.20657589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.86406441 PAW double counting = 18968.13777633 -18823.84873753 entropy T*S EENTRO = 0.03508971 eigenvalues EBANDS = -2223.70172214 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42168337 eV energy without entropy = -383.45677309 energy(sigma->0) = -383.43337994 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2514906E-01 (-0.2191963E-01) number of electron 183.9999955 magnetization augmentation part 6.1492164 magnetization Broyden mixing: rms(total) = 0.89829E-01 rms(broyden)= 0.89601E-01 rms(prec ) = 0.10622E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1384 2.2625 1.2760 1.0280 1.0280 0.9193 0.3165 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13768.05671613 -Hartree energ DENC = -20039.35635618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.96014655 PAW double counting = 18966.13750460 -18821.82221069 entropy T*S EENTRO = 0.04665027 eigenvalues EBANDS = -2217.66069059 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39653431 eV energy without entropy = -383.44318458 energy(sigma->0) = -383.41208440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.2032469E-01 (-0.4180351E-02) number of electron 183.9999954 magnetization augmentation part 6.1524652 magnetization Broyden mixing: rms(total) = 0.92106E-01 rms(broyden)= 0.91840E-01 rms(prec ) = 0.10622E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1295 2.0271 2.0271 1.0740 1.0740 0.6960 0.6960 0.3122 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13768.05671613 -Hartree energ DENC = -20052.27413223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.14787956 PAW double counting = 18945.81733443 -18801.44521696 entropy T*S EENTRO = 0.04951860 eigenvalues EBANDS = -2204.97001473 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37620962 eV energy without entropy = -383.42572822 energy(sigma->0) = -383.39271582 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 408 total energy-change (2. order) : 0.1730430E-01 (-0.2556748E-01) number of electron 183.9999954 magnetization augmentation part 6.1466485 magnetization Broyden mixing: rms(total) = 0.65549E-01 rms(broyden)= 0.65220E-01 rms(prec ) = 0.78687E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1464 2.3135 2.3135 1.1025 1.1025 0.8029 0.5883 0.5883 0.3597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13768.05671613 -Hartree energ DENC = -20065.04182525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.38817827 PAW double counting = 18939.52586775 -18795.11982624 entropy T*S EENTRO = 0.04760282 eigenvalues EBANDS = -2192.45732441 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35890531 eV energy without entropy = -383.40650814 energy(sigma->0) = -383.37477292 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1631979E-01 (-0.6290405E-02) number of electron 183.9999955 magnetization augmentation part 6.1454552 magnetization Broyden mixing: rms(total) = 0.31504E-01 rms(broyden)= 0.31294E-01 rms(prec ) = 0.42725E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1883 2.6212 2.6212 1.1201 1.1201 0.9098 0.7118 0.7118 0.4839 0.3949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13768.05671613 -Hartree energ DENC = -20081.32446506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.66122820 PAW double counting = 18933.39468795 -18788.95298101 entropy T*S EENTRO = 0.05179021 eigenvalues EBANDS = -2176.47126755 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.34258553 eV energy without entropy = -383.39437574 energy(sigma->0) = -383.35984893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2818172E-03 (-0.2317716E-02) number of electron 183.9999955 magnetization augmentation part 6.1429252 magnetization Broyden mixing: rms(total) = 0.32403E-01 rms(broyden)= 0.32306E-01 rms(prec ) = 0.38702E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1387 2.8752 2.6154 1.1129 1.1129 0.7954 0.7954 0.7182 0.6107 0.3753 0.3753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13768.05671613 -Hartree energ DENC = -20094.57486008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.85326767 PAW double counting = 18920.51765819 -18776.05535834 entropy T*S EENTRO = 0.04896152 eigenvalues EBANDS = -2163.43039439 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.34230371 eV energy without entropy = -383.39126523 energy(sigma->0) = -383.35862422 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1932391E-02 (-0.4901805E-03) number of electron 183.9999954 magnetization augmentation part 6.1428392 magnetization Broyden mixing: rms(total) = 0.27055E-01 rms(broyden)= 0.27025E-01 rms(prec ) = 0.32449E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1455 3.2031 2.5316 1.1970 1.1970 0.9736 0.8436 0.8436 0.5238 0.5238 0.3815 0.3815 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13768.05671613 -Hartree energ DENC = -20099.58547305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.90706513 PAW double counting = 18909.52793148 -18765.05768743 entropy T*S EENTRO = 0.05022916 eigenvalues EBANDS = -2158.48472311 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.34423610 eV energy without entropy = -383.39446526 energy(sigma->0) = -383.36097916 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7300365E-02 (-0.2985412E-03) number of electron 183.9999955 magnetization augmentation part 6.1420022 magnetization Broyden mixing: rms(total) = 0.13513E-01 rms(broyden)= 0.13458E-01 rms(prec ) = 0.18213E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2458 3.8339 2.4605 1.7516 1.1314 1.1314 1.0334 1.0334 0.6412 0.5975 0.5975 0.3688 0.3688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13768.05671613 -Hartree energ DENC = -20106.94651340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.96939792 PAW double counting = 18895.58785199 -18751.11209455 entropy T*S EENTRO = 0.04935023 eigenvalues EBANDS = -2151.19795038 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35153647 eV energy without entropy = -383.40088669 energy(sigma->0) = -383.36798654 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1210643E-01 (-0.3720431E-03) number of electron 183.9999955 magnetization augmentation part 6.1420333 magnetization Broyden mixing: rms(total) = 0.93915E-02 rms(broyden)= 0.93814E-02 rms(prec ) = 0.11915E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2796 4.2526 2.5205 1.9220 1.3147 1.0441 1.0441 0.9269 0.9269 0.7833 0.5819 0.5819 0.3678 0.3678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13768.05671613 -Hartree energ DENC = -20115.58928964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.02803117 PAW double counting = 18884.45034845 -18739.97053015 entropy T*S EENTRO = 0.04983916 eigenvalues EBANDS = -2142.63046362 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36364290 eV energy without entropy = -383.41348205 energy(sigma->0) = -383.38025595 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.9302076E-02 (-0.1806017E-03) number of electron 183.9999955 magnetization augmentation part 6.1412730 magnetization Broyden mixing: rms(total) = 0.15312E-01 rms(broyden)= 0.15279E-01 rms(prec ) = 0.17047E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3395 4.7866 2.5843 1.9970 1.7435 1.0947 1.0947 1.0406 1.0406 0.7411 0.7411 0.5766 0.5766 0.3679 0.3679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13768.05671613 -Hartree energ DENC = -20119.72511692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04207648 PAW double counting = 18878.43966308 -18733.95966413 entropy T*S EENTRO = 0.04998834 eigenvalues EBANDS = -2138.51831355 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37294497 eV energy without entropy = -383.42293331 energy(sigma->0) = -383.38960775 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.7798851E-02 (-0.8591939E-04) number of electron 183.9999955 magnetization augmentation part 6.1411285 magnetization Broyden mixing: rms(total) = 0.96288E-02 rms(broyden)= 0.96169E-02 rms(prec ) = 0.10820E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4097 5.5521 2.8782 2.5018 1.5808 1.1107 1.1107 1.0381 1.0381 0.9004 0.9004 0.6514 0.5734 0.5734 0.3680 0.3680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13768.05671613 -Hartree energ DENC = -20122.28317688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04174982 PAW double counting = 18880.05603773 -18735.57541098 entropy T*S EENTRO = 0.04972702 eigenvalues EBANDS = -2135.96809226 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38074382 eV energy without entropy = -383.43047085 energy(sigma->0) = -383.39731950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.5169381E-02 (-0.3541027E-04) number of electron 183.9999955 magnetization augmentation part 6.1411098 magnetization Broyden mixing: rms(total) = 0.61469E-02 rms(broyden)= 0.61389E-02 rms(prec ) = 0.68523E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4294 6.2532 3.0172 2.4757 1.4656 1.2123 1.2123 1.0490 1.0490 0.9662 0.9662 0.5803 0.5803 0.6533 0.6533 0.3680 0.3680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13768.05671613 -Hartree energ DENC = -20123.88249929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04536918 PAW double counting = 18885.06188234 -18740.58209216 entropy T*S EENTRO = 0.05001571 eigenvalues EBANDS = -2134.37701070 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38591321 eV energy without entropy = -383.43592891 energy(sigma->0) = -383.40258511 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.2508777E-02 (-0.1262320E-04) number of electron 183.9999955 magnetization augmentation part 6.1413254 magnetization Broyden mixing: rms(total) = 0.27839E-02 rms(broyden)= 0.27712E-02 rms(prec ) = 0.32906E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4468 6.6351 3.0548 2.4504 1.4793 1.4793 1.2427 1.0819 1.0819 0.9406 0.9406 0.8133 0.8133 0.6959 0.5751 0.5751 0.3680 0.3680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13768.05671613 -Hartree energ DENC = -20124.62479660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04368417 PAW double counting = 18886.10904065 -18741.62820156 entropy T*S EENTRO = 0.04993520 eigenvalues EBANDS = -2133.63650557 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38842198 eV energy without entropy = -383.43835718 energy(sigma->0) = -383.40506705 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3015971E-02 (-0.1389432E-04) number of electron 183.9999955 magnetization augmentation part 6.1414157 magnetization Broyden mixing: rms(total) = 0.16862E-02 rms(broyden)= 0.16749E-02 rms(prec ) = 0.20584E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4918 7.0439 3.2437 2.2308 2.2308 1.3829 1.3829 1.2067 1.2067 0.9357 0.9357 0.8262 0.8262 0.8150 0.6993 0.5753 0.5753 0.3680 0.3680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13768.05671613 -Hartree energ DENC = -20125.02718418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.03965710 PAW double counting = 18888.20435251 -18743.72287375 entropy T*S EENTRO = 0.04988979 eigenvalues EBANDS = -2133.23370114 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39143795 eV energy without entropy = -383.44132774 energy(sigma->0) = -383.40806788 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2185504E-02 (-0.9303534E-05) number of electron 183.9999955 magnetization augmentation part 6.1412864 magnetization Broyden mixing: rms(total) = 0.24130E-02 rms(broyden)= 0.24093E-02 rms(prec ) = 0.26649E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5482 7.4997 3.5762 2.4933 2.4933 1.7851 1.3097 1.1739 1.1739 0.9100 0.9100 0.9657 0.8887 0.8887 0.7305 0.7305 0.5756 0.5756 0.3680 0.3680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13768.05671613 -Hartree energ DENC = -20125.29956357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.03633603 PAW double counting = 18889.45116849 -18744.96952583 entropy T*S EENTRO = 0.04984158 eigenvalues EBANDS = -2132.96030188 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39362346 eV energy without entropy = -383.44346504 energy(sigma->0) = -383.41023732 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1279380E-02 (-0.4631231E-05) number of electron 183.9999955 magnetization augmentation part 6.1412574 magnetization Broyden mixing: rms(total) = 0.13605E-02 rms(broyden)= 0.13599E-02 rms(prec ) = 0.15099E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5939 7.9675 4.2474 2.5274 2.5274 1.4895 1.4895 1.3687 1.0254 1.0254 1.0505 1.0505 0.9662 0.9662 0.8007 0.8007 0.6885 0.5756 0.5756 0.3680 0.3680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13768.05671613 -Hartree energ DENC = -20125.44876290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.03398432 PAW double counting = 18889.71588052 -18745.23420706 entropy T*S EENTRO = 0.04984656 eigenvalues EBANDS = -2132.81006601 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39490284 eV energy without entropy = -383.44474939 energy(sigma->0) = -383.41151836 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.5850315E-03 (-0.2554005E-05) number of electron 183.9999955 magnetization augmentation part 6.1412312 magnetization Broyden mixing: rms(total) = 0.55900E-03 rms(broyden)= 0.55519E-03 rms(prec ) = 0.65221E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5832 8.0773 4.2693 2.5221 2.5221 1.7107 1.7107 1.2858 1.0799 1.0799 1.0996 1.0996 0.9419 0.9419 0.8009 0.8009 0.7090 0.7090 0.5755 0.5755 0.3680 0.3680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13768.05671613 -Hartree energ DENC = -20125.53039863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.03336052 PAW double counting = 18890.05340214 -18745.57187720 entropy T*S EENTRO = 0.04988687 eigenvalues EBANDS = -2132.72828330 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39548787 eV energy without entropy = -383.44537474 energy(sigma->0) = -383.41211682 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2131268E-03 (-0.5696103E-06) number of electron 183.9999955 magnetization augmentation part 6.1412543 magnetization Broyden mixing: rms(total) = 0.69206E-03 rms(broyden)= 0.69190E-03 rms(prec ) = 0.78120E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6462 8.3579 5.0235 2.6289 2.6289 1.9930 1.9930 1.0683 1.0683 1.2101 1.2101 0.9414 0.9414 1.0903 0.8690 0.8690 0.9138 0.8202 0.7019 0.5755 0.5755 0.3680 0.3680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13768.05671613 -Hartree energ DENC = -20125.53807727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.03275650 PAW double counting = 18889.57420773 -18745.09261728 entropy T*S EENTRO = 0.04988701 eigenvalues EBANDS = -2132.72027941 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39570100 eV energy without entropy = -383.44558801 energy(sigma->0) = -383.41233000 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2374455E-03 (-0.8050097E-06) number of electron 183.9999955 magnetization augmentation part 6.1412314 magnetization Broyden mixing: rms(total) = 0.43619E-03 rms(broyden)= 0.43242E-03 rms(prec ) = 0.47821E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6359 8.4303 5.2602 2.6436 2.6436 1.9779 1.9779 1.3041 1.3041 1.1429 1.1429 1.0984 1.0984 0.9372 0.9372 0.8478 0.8478 0.3680 0.3680 0.5756 0.5756 0.7316 0.7316 0.6808 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13768.05671613 -Hartree energ DENC = -20125.54741348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.03232511 PAW double counting = 18889.28685808 -18744.80533658 entropy T*S EENTRO = 0.04987902 eigenvalues EBANDS = -2132.71067231 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39593844 eV energy without entropy = -383.44581747 energy(sigma->0) = -383.41256478 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.6776045E-04 (-0.3193238E-06) number of electron 183.9999955 magnetization augmentation part 6.1412206 magnetization Broyden mixing: rms(total) = 0.31500E-03 rms(broyden)= 0.31482E-03 rms(prec ) = 0.34715E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6377 8.4207 5.4872 2.6843 2.6843 2.2300 2.2300 1.2004 1.2004 1.0500 1.0500 1.1623 1.1623 0.9290 0.9290 0.3680 0.3680 0.5756 0.5756 0.8925 0.8925 0.8652 0.8652 0.7048 0.7784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13768.05671613 -Hartree energ DENC = -20125.55718442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.03244822 PAW double counting = 18889.22384951 -18744.74236820 entropy T*S EENTRO = 0.04987396 eigenvalues EBANDS = -2132.70104701 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39600620 eV energy without entropy = -383.44588016 energy(sigma->0) = -383.41263085 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.5046528E-04 (-0.1764968E-06) number of electron 183.9999955 magnetization augmentation part 6.1412182 magnetization Broyden mixing: rms(total) = 0.13436E-03 rms(broyden)= 0.13382E-03 rms(prec ) = 0.15600E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6786 8.5330 5.8817 3.0832 2.5532 2.3629 2.3629 1.3111 1.3111 1.2347 1.2347 1.2505 1.2505 0.9544 0.9544 1.0654 0.3680 0.3680 0.5756 0.5756 0.8440 0.8440 0.7683 0.7683 0.8101 0.6995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13768.05671613 -Hartree energ DENC = -20125.56277056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.03242485 PAW double counting = 18889.18587107 -18744.70440358 entropy T*S EENTRO = 0.04987814 eigenvalues EBANDS = -2132.69547831 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39605667 eV energy without entropy = -383.44593481 energy(sigma->0) = -383.41268271 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.4014928E-04 (-0.1503025E-06) number of electron 183.9999955 magnetization augmentation part 6.1412202 magnetization Broyden mixing: rms(total) = 0.10426E-03 rms(broyden)= 0.10396E-03 rms(prec ) = 0.11820E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6908 8.6187 6.0546 3.3048 2.3420 2.3420 2.3303 2.3303 1.2977 1.2977 1.2923 1.0528 1.0528 0.9444 0.9444 1.0168 1.0168 0.8678 0.8678 0.3680 0.3680 0.5756 0.5756 0.8506 0.7749 0.7749 0.6996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13768.05671613 -Hartree energ DENC = -20125.57492156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.03247920 PAW double counting = 18889.13289715 -18744.65142443 entropy T*S EENTRO = 0.04987653 eigenvalues EBANDS = -2132.68342543 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39609682 eV energy without entropy = -383.44597334 energy(sigma->0) = -383.41272233 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1584599E-04 (-0.6725513E-07) number of electron 183.9999955 magnetization augmentation part 6.1412226 magnetization Broyden mixing: rms(total) = 0.10659E-03 rms(broyden)= 0.10654E-03 rms(prec ) = 0.11575E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7130 8.6766 6.5146 3.9595 2.4780 2.4780 2.0652 2.0652 1.3246 1.3246 1.3473 1.1293 1.1293 1.1405 1.1405 0.9694 0.9694 0.3680 0.3680 0.5756 0.5756 0.8614 0.8614 0.8577 0.8577 0.6993 0.7575 0.7575 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13768.05671613 -Hartree energ DENC = -20125.58195137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.03252521 PAW double counting = 18889.15244559 -18744.67097952 entropy T*S EENTRO = 0.04987441 eigenvalues EBANDS = -2132.67644870 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39611266 eV energy without entropy = -383.44598707 energy(sigma->0) = -383.41273746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.7641764E-05 (-0.3629799E-07) number of electron 183.9999955 magnetization augmentation part 6.1412226 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13768.05671613 -Hartree energ DENC = -20125.58409560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.03255374 PAW double counting = 18889.11714588 -18744.63568357 entropy T*S EENTRO = 0.04987488 eigenvalues EBANDS = -2132.67433737 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39612030 eV energy without entropy = -383.44599518 energy(sigma->0) = -383.41274526 -------------------------------------------------------------------------------------------------------- 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 -57.5911 2 -57.3627 3 -57.9910 4 -57.6451 5 -57.6478 6 -58.0400 7 -93.0521 8 -93.5059 9 -93.0289 10 -92.7650 11 -92.7812 12 -93.2678 13 -93.5639 14 -93.1781 15 -92.8260 16 -92.8187 17 -79.3474 18 -79.6815 19 -80.4832 20 -80.2721 21 -79.5236 22 -79.7958 23 -80.4663 24 -80.2353 25 -71.9632 26 -72.2276 27 -72.2697 28 -71.9624 29 -72.1588 30 -72.3401 31 -41.7326 32 -41.6444 33 -43.3433 34 -41.1983 35 -41.1454 36 -41.2594 37 -41.7977 38 -41.8218 39 -41.7540 40 -44.7491 41 -44.5779 42 -39.8736 43 -39.8562 44 -39.7809 45 -39.8142 46 -39.7086 47 -39.8361 48 -42.9658 49 -42.8479 50 -42.8014 51 -43.1832 52 -41.7680 53 -41.6754 54 -43.6015 55 -41.4075 56 -41.3593 57 -41.4957 58 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one line pseudopotential strength for first ion, spin component: 1 10.181 13.538 0.001 0.003 -0.001 -0.004 -0.010 0.003 13.538 18.001 0.002 0.004 -0.001 -0.005 -0.013 0.004 0.001 0.002 -4.317 0.002 -0.003 8.446 -0.003 0.006 0.003 0.004 0.002 -4.314 0.001 -0.003 8.441 -0.002 -0.001 -0.001 -0.003 0.001 -4.310 0.006 -0.002 8.435 -0.004 -0.005 8.446 -0.003 0.006 -18.663 0.005 -0.011 -0.010 -0.013 -0.003 8.441 -0.002 0.005 -18.653 0.003 0.003 0.004 0.006 -0.002 8.435 -0.011 0.003 -18.641 total augmentation occupancy for first ion, spin component: 1 7.290 -3.095 0.090 0.190 -0.039 0.013 0.030 -0.006 -3.095 1.341 -0.067 -0.153 0.032 -0.007 -0.017 0.004 0.090 -0.067 1.593 -0.003 -0.006 0.138 -0.003 0.006 0.190 -0.153 -0.003 1.590 0.005 -0.003 0.131 -0.002 -0.039 0.032 -0.006 0.005 1.607 0.006 -0.002 0.125 0.013 -0.007 0.138 -0.003 0.006 0.012 -0.001 0.001 0.030 -0.017 -0.003 0.131 -0.002 -0.001 0.011 -0.000 -0.006 0.004 0.006 -0.002 0.125 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 5047.74839 3564.12076 5156.17509 611.88476 -436.06181 1337.44300 Hartree 7054.34789 5683.15524 7388.08407 513.48451 -366.91847 1301.83857 E(xc) -723.73588 -723.86040 -723.76814 0.25550 -0.31900 -0.10274 Local -14097.47579-11232.39020-14512.10001 -1119.46522 780.94594 -2641.36092 n-local -65.26314 -62.81010 -64.26079 0.16830 -0.13173 -2.03290 augment 11.14884 10.00175 10.05435 -0.18749 1.47981 0.00695 Kinetic 2748.15562 2737.33504 2722.15599 -6.05303 21.49383 4.55687 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -12.3113232 -11.6851828 -10.8966908 0.0873359 0.4885802 0.3488200 in kB -2.1916581 -2.0801928 -1.9398257 0.0155475 0.0869769 0.0620968 external PRESSURE = -2.0705588 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 ----------------------------------------------------------------------------------------------- 0.889E+02 -.348E+02 -.108E+03 -.879E+02 0.335E+02 0.105E+03 -.763E+00 0.111E+01 0.327E+01 -.192E-04 0.554E-05 0.431E-04 0.525E+02 0.182E+03 0.244E+02 -.521E+02 -.179E+03 -.241E+02 -.482E+00 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0.277E+02 0.643E+02 0.532E+02 -.126E+01 -.672E+01 -.132E+01 -.253E-04 -.115E-03 -.171E-04 -.759E+02 0.552E+02 -.446E+02 0.817E+02 -.592E+02 0.461E+02 -.583E+01 0.397E+01 -.150E+01 -.108E-03 0.890E-04 -.320E-04 -.684E+02 0.119E+02 0.665E+02 0.738E+02 -.103E+02 -.718E+02 -.517E+01 -.149E+01 0.507E+01 0.132E-03 0.671E-04 -.983E-04 -.322E+02 0.839E+02 -.305E+02 0.338E+02 -.890E+02 0.342E+02 -.172E+01 0.544E+01 -.397E+01 0.469E-04 -.978E-04 0.117E-03 ----------------------------------------------------------------------------------------------- 0.481E+02 -.657E+02 -.321E+02 0.213E-13 -.185E-12 -.284E-13 -.481E+02 0.656E+02 0.321E+02 0.938E-03 0.729E-03 -.182E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.08092 10.59631 4.56588 0.239588 -0.150524 0.032241 7.62475 7.96417 3.86246 -0.036412 -0.080509 0.014995 3.71687 9.16326 3.10518 -0.014618 -0.012715 -0.001638 19.73037 12.76330 7.60344 0.046091 -0.012233 0.054070 16.82176 11.57030 7.65358 0.046292 0.023800 -0.040791 18.22790 15.49475 7.59325 -0.107405 0.002604 -0.073455 7.68313 9.82508 3.94822 0.261336 -0.066240 -0.054095 4.68200 10.74276 3.35788 0.081318 -0.113383 0.136651 10.45052 10.83231 5.09308 -0.118014 -0.479007 0.110338 13.12996 9.52637 5.12258 -0.167625 0.196907 0.039956 10.88445 8.48387 6.96111 -0.098742 0.106709 -0.031901 18.54967 11.46719 6.91177 0.149605 -0.090885 -0.069114 19.66159 14.48440 6.91432 -0.020939 0.172103 -0.041390 19.47338 8.41881 6.86223 0.017547 0.038926 -0.033013 17.50043 6.39923 5.78548 0.108892 0.140495 -0.195435 17.35097 7.27047 8.69579 -0.041928 -0.077576 0.338779 8.03898 10.43388 2.45422 -0.123699 0.239389 -0.209945 8.92890 10.20474 4.97383 -0.145829 0.151097 0.026039 5.40305 11.24063 1.93362 -0.213482 0.259719 -0.214235 3.64602 11.95002 3.82964 -0.739941 0.067157 0.185860 18.49917 11.61664 5.25865 -0.201874 -0.159381 0.212518 19.19692 9.98961 7.29060 -0.172395 -0.059971 -0.080388 19.65798 14.22978 5.25241 -0.272970 0.147432 0.074735 21.05199 15.36668 7.14718 0.180036 -0.127811 -0.087934 11.50414 9.59284 5.74063 -0.129852 -0.134122 0.085468 9.97265 9.21225 8.23880 0.412300 0.194269 0.257462 13.80127 11.10874 5.23484 0.463630 0.043902 -1.157312 18.09752 7.38225 7.11308 0.061193 0.017327 -0.099869 18.39088 7.65803 10.02260 -0.093143 0.441140 -0.075525 18.53216 5.14340 5.20287 -0.147575 -0.446300 0.538201 5.72518 10.02320 5.43783 0.004445 0.068127 0.100151 6.33538 11.61515 4.91056 -0.084110 -0.040659 0.030980 7.31031 10.91770 1.99722 0.203999 -0.257611 0.243241 7.46643 7.48282 4.83481 -0.060162 0.040419 0.169163 8.57087 7.56388 3.47116 0.034824 0.064764 -0.098112 6.81849 7.63777 3.19391 -0.067537 -0.083714 -0.112959 2.92625 9.31081 2.35169 0.014977 -0.051071 0.024190 3.24210 8.82927 4.04207 0.002531 -0.010929 -0.037622 4.37360 8.35286 2.75496 -0.029985 -0.011732 -0.008979 4.83823 11.74247 1.31749 0.144357 -0.104989 0.082730 2.76724 11.69243 4.18434 0.564198 0.159556 -0.256048 10.94402 11.24540 3.77361 0.162804 0.102809 -0.346638 10.39468 11.98782 6.00260 -0.069819 0.281510 0.227281 13.81926 8.45789 5.87868 0.155652 -0.181611 0.171509 13.17163 9.18464 3.67829 0.032140 0.018295 -0.165398 9.94622 7.50987 6.34247 -0.017587 -0.063337 -0.050838 12.06816 7.78774 7.53858 -0.019286 0.034680 0.041956 9.03198 9.54368 8.06145 -0.232174 -0.014537 -0.127091 10.43254 9.85859 8.88807 -0.049759 -0.206215 -0.155436 14.47977 11.42558 4.52680 -0.363899 -0.241823 0.249467 13.99559 11.57951 6.09492 0.021856 0.239492 0.806696 19.63187 12.78494 8.70093 -0.029541 0.069075 0.044834 20.76043 12.41852 7.40203 -0.026571 -0.123376 -0.032274 18.84681 12.46049 4.90942 0.097488 0.095723 0.026312 16.78242 11.40017 8.74170 0.152920 -0.035169 -0.059438 16.16154 10.82758 7.18263 0.032665 -0.088127 -0.043561 16.36868 12.55563 7.46833 0.046432 0.088679 -0.046420 18.19777 16.50703 7.15526 0.014103 -0.064305 0.042013 18.29964 15.60268 8.69292 0.068705 -0.023796 -0.179842 17.25570 15.01903 7.38889 0.023061 -0.003608 -0.023558 19.81091 15.00737 4.68641 0.002075 -0.128170 0.099060 21.08605 16.02301 7.85308 -0.035852 0.117102 0.179279 19.80507 8.31327 5.40220 0.017804 0.031883 0.106918 20.65044 7.98864 7.68788 -0.137934 0.040349 -0.083847 16.24237 5.77750 6.26719 -0.084226 -0.052664 0.088541 17.25724 7.24546 4.58206 0.005996 0.049328 0.046516 16.20045 8.22710 8.80984 0.089348 -0.079290 -0.028844 16.87244 5.85680 8.86527 0.051450 0.154592 -0.029098 18.58761 8.64946 10.20340 -0.071609 -0.350745 -0.034779 19.21895 7.10360 10.21936 0.050423 -0.076693 -0.015025 19.24752 5.34931 4.52192 0.255454 0.061370 -0.225068 18.79820 4.34730 5.79568 -0.091039 0.344100 -0.261236 ----------------------------------------------------------------------------------- total drift: -0.021253 -0.014225 -0.024043 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.3961203045 eV energy without entropy= -383.4459951843 energy(sigma->0) = -383.41274526 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.496 0.013 2.180 2 0.673 1.510 0.017 2.200 3 0.671 1.505 0.017 2.193 4 0.672 1.494 0.013 2.180 5 0.672 1.500 0.017 2.189 6 0.671 1.498 0.017 2.185 7 0.666 0.959 0.333 1.959 8 0.674 0.967 0.325 1.966 9 0.679 0.971 0.269 1.920 10 0.680 0.993 0.243 1.916 11 0.679 0.979 0.232 1.891 12 0.663 0.948 0.326 1.937 13 0.671 0.957 0.317 1.946 14 0.672 0.956 0.268 1.896 15 0.678 0.983 0.237 1.898 16 0.679 0.974 0.235 1.887 17 1.242 2.949 0.010 4.201 18 1.235 2.971 0.005 4.211 19 1.243 2.950 0.010 4.203 20 1.245 2.941 0.010 4.196 21 1.243 2.949 0.010 4.202 22 1.235 2.969 0.005 4.208 23 1.243 2.946 0.010 4.198 24 1.244 2.950 0.010 4.205 25 0.974 2.194 0.006 3.173 26 0.966 2.228 0.014 3.207 27 0.964 2.240 0.014 3.218 28 0.975 2.195 0.006 3.175 29 0.963 2.229 0.014 3.206 30 0.963 2.234 0.014 3.211 31 0.160 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 33 0.146 0.006 0.000 0.152 34 0.162 0.002 0.000 0.165 35 0.161 0.002 0.000 0.163 36 0.163 0.002 0.000 0.165 37 0.161 0.002 0.000 0.163 38 0.161 0.002 0.000 0.163 39 0.161 0.002 0.000 0.163 40 0.153 0.006 0.000 0.159 41 0.151 0.005 0.000 0.157 42 0.154 0.001 0.000 0.155 43 0.155 0.001 0.000 0.155 44 0.153 0.001 0.000 0.154 45 0.152 0.001 0.000 0.153 46 0.152 0.001 0.000 0.153 47 0.151 0.001 0.000 0.152 48 0.162 0.004 0.000 0.166 49 0.160 0.004 0.000 0.164 50 0.157 0.004 0.000 0.161 51 0.166 0.004 0.000 0.170 52 0.160 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.149 0.006 0.000 0.155 55 0.161 0.002 0.000 0.163 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.165 58 0.161 0.002 0.000 0.163 59 0.160 0.002 0.000 0.162 60 0.161 0.002 0.000 0.163 61 0.153 0.006 0.000 0.159 62 0.156 0.006 0.000 0.163 63 0.151 0.001 0.000 0.152 64 0.151 0.001 0.000 0.152 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 0.152 68 0.151 0.001 0.000 0.151 69 0.159 0.004 0.000 0.163 70 0.162 0.004 0.000 0.166 71 0.163 0.004 0.000 0.167 72 0.159 0.004 0.000 0.163 -------------------------------------------------- tot 33.10 55.74 3.02 91.87 total amount of memory used by VASP MPI-rank0 563011. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7979. 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): 708.318 User time (sec): 636.771 System time (sec): 71.547 Elapsed time (sec): 711.337 Maximum memory used (kb): 1304852. Average memory used (kb): N/A Minor page faults: 394106 Major page faults: 0 Voluntary context switches: 13350