vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 02:39:04 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 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 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 0.360 0.551 0.414- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.356 0.440 0.559- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.453 0.482 0.395- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.631 0.641 0.349- 52 1.10 53 1.11 13 1.86 12 1.88 5 0.599 0.547 0.502- 57 1.10 56 1.10 55 1.10 12 1.87 6 0.643 0.747 0.503- 60 1.10 59 1.10 58 1.10 13 1.87 7 0.337 0.525 0.524- 17 1.65 18 1.66 2 1.87 1 1.88 8 0.422 0.562 0.409- 20 1.66 19 1.69 1 1.86 3 1.87 9 0.231 0.528 0.558- 43 1.49 42 1.50 18 1.63 25 1.75 10 0.189 0.441 0.700- 45 1.49 44 1.49 27 1.73 25 1.76 11 0.212 0.382 0.518- 46 1.49 47 1.49 26 1.72 25 1.76 12 0.588 0.579 0.387- 22 1.63 21 1.67 5 1.87 4 1.88 13 0.625 0.730 0.386- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.582 0.454 0.247- 64 1.49 63 1.49 22 1.64 28 1.73 15 0.551 0.320 0.313- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.649 0.350 0.315- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.350 0.582 0.600- 33 0.98 7 1.65 18 0.282 0.523 0.517- 9 1.63 7 1.66 19 0.435 0.597 0.508- 40 0.97 8 1.69 20 0.435 0.614 0.326- 41 0.98 8 1.66 21 0.537 0.615 0.381- 54 0.99 12 1.67 22 0.588 0.514 0.320- 12 1.63 14 1.64 23 0.570 0.744 0.374- 61 0.97 13 1.68 24 0.653 0.779 0.316- 62 0.97 13 1.66 25 0.212 0.450 0.593- 9 1.75 10 1.76 11 1.76 26 0.206 0.403 0.407- 48 1.02 49 1.02 11 1.72 27 0.139 0.480 0.720- 50 1.02 51 1.02 10 1.73 28 0.595 0.376 0.290- 14 1.73 15 1.76 16 1.76 29 0.690 0.397 0.264- 69 1.02 70 1.02 16 1.72 30 0.527 0.276 0.226- 72 1.02 71 1.02 15 1.72 31 0.350 0.516 0.361- 1 1.10 32 0.344 0.600 0.397- 1 1.10 33 0.380 0.600 0.591- 17 0.98 34 0.347 0.401 0.510- 2 1.10 35 0.340 0.426 0.623- 2 1.10 36 0.392 0.438 0.569- 2 1.10 37 0.489 0.491 0.392- 3 1.10 38 0.443 0.458 0.332- 3 1.10 39 0.447 0.446 0.449- 3 1.10 40 0.465 0.612 0.514- 19 0.97 41 0.467 0.616 0.315- 20 0.98 42 0.230 0.572 0.639- 9 1.50 43 0.202 0.556 0.487- 9 1.49 44 0.183 0.368 0.714- 10 1.49 45 0.221 0.470 0.766- 10 1.49 46 0.255 0.345 0.523- 11 1.49 47 0.175 0.337 0.544- 11 1.49 48 0.233 0.418 0.371- 26 1.02 49 0.178 0.427 0.385- 26 1.02 50 0.138 0.530 0.735- 27 1.02 51 0.111 0.466 0.687- 27 1.02 52 0.664 0.623 0.368- 4 1.10 53 0.630 0.642 0.276- 4 1.11 54 0.540 0.664 0.377- 21 0.99 55 0.631 0.520 0.504- 5 1.10 56 0.573 0.511 0.522- 5 1.10 57 0.600 0.587 0.551- 5 1.10 58 0.638 0.799 0.521- 6 1.10 59 0.679 0.735 0.512- 6 1.10 60 0.624 0.716 0.551- 6 1.10 61 0.560 0.790 0.371- 23 0.97 62 0.671 0.815 0.341- 24 0.97 63 0.534 0.452 0.218- 14 1.49 64 0.611 0.470 0.169- 14 1.49 65 0.571 0.269 0.374- 15 1.49 66 0.514 0.357 0.356- 15 1.49 67 0.658 0.357 0.412- 16 1.49 68 0.653 0.279 0.287- 16 1.49 69 0.704 0.437 0.294- 29 1.02 70 0.693 0.400 0.196- 29 1.02 71 0.505 0.300 0.185- 30 1.02 72 0.545 0.241 0.192- 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) 0.360041520 0.551394850 0.413709920 0.355600090 0.439615460 0.559028180 0.452859790 0.481920980 0.394767330 0.630755090 0.641165820 0.349332330 0.598651280 0.546781310 0.501620400 0.643327290 0.746713330 0.502988800 0.336809520 0.524838250 0.524378670 0.421671270 0.562185990 0.409405980 0.231431380 0.527663710 0.558448760 0.189291800 0.441203390 0.700300370 0.212170120 0.381869150 0.517699540 0.587656000 0.578653770 0.386636050 0.625110850 0.729656500 0.385824610 0.582095610 0.453787050 0.246509090 0.551033560 0.319583680 0.313322300 0.649240160 0.350494040 0.314887100 0.349878340 0.581571670 0.600260670 0.281646190 0.523029970 0.517196790 0.434635900 0.597145020 0.508272730 0.434749440 0.613591030 0.326376550 0.537437430 0.614642330 0.381121900 0.588300560 0.514286580 0.319578930 0.570269150 0.744476070 0.374367610 0.652882190 0.779050750 0.315969510 0.211695420 0.449540650 0.592789870 0.206120680 0.403167110 0.407271120 0.138807650 0.480215380 0.720473580 0.594502990 0.375727420 0.289608400 0.690164940 0.396719770 0.263828170 0.527065590 0.276300900 0.226180000 0.350070810 0.515664140 0.361352260 0.344471210 0.599754080 0.396641330 0.379752210 0.599902890 0.590773760 0.346917440 0.401021880 0.509697740 0.339887220 0.425753390 0.622720960 0.391956710 0.438342400 0.569053760 0.488950560 0.491464800 0.391703940 0.443303940 0.457598950 0.331774210 0.446668290 0.446374440 0.449264700 0.465408850 0.611675540 0.514421940 0.466780480 0.615913760 0.315175500 0.229687720 0.571870130 0.638762680 0.202468840 0.555770030 0.486890410 0.182587340 0.368126820 0.714499870 0.220794370 0.470447270 0.766314960 0.255432080 0.345276610 0.523477560 0.174553560 0.337293090 0.544324190 0.233138970 0.417752600 0.371262560 0.178121090 0.426543690 0.385068720 0.138030030 0.529835210 0.735378340 0.110779250 0.466448960 0.686913610 0.664160960 0.622824660 0.368089470 0.629999230 0.641982060 0.275674310 0.539908320 0.663687090 0.376526020 0.630773030 0.520222340 0.504459650 0.572549800 0.511267770 0.522019560 0.599570880 0.587346840 0.551153130 0.638074020 0.799482200 0.521185120 0.678921950 0.735300390 0.512353040 0.624342640 0.716173180 0.550757560 0.559839000 0.790331800 0.371455470 0.670803730 0.814715460 0.341046980 0.534422180 0.451820000 0.217837680 0.611315890 0.469952700 0.169091600 0.570906390 0.268710240 0.374318310 0.514152220 0.357302170 0.356457110 0.658432490 0.356575200 0.412487570 0.653013890 0.279073550 0.286860870 0.703539750 0.437434340 0.294113850 0.693190300 0.399588390 0.196485710 0.504815220 0.299518720 0.185287440 0.544527710 0.240804570 0.192262960 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) 0.36004152 0.55139485 0.41370992 0.35560009 0.43961546 0.55902818 0.45285979 0.48192098 0.39476733 0.63075509 0.64116582 0.34933233 0.59865128 0.54678131 0.50162040 0.64332729 0.74671333 0.50298880 0.33680952 0.52483825 0.52437867 0.42167127 0.56218599 0.40940598 0.23143138 0.52766371 0.55844876 0.18929180 0.44120339 0.70030037 0.21217012 0.38186915 0.51769954 0.58765600 0.57865377 0.38663605 0.62511085 0.72965650 0.38582461 0.58209561 0.45378705 0.24650909 0.55103356 0.31958368 0.31332230 0.64924016 0.35049404 0.31488710 0.34987834 0.58157167 0.60026067 0.28164619 0.52302997 0.51719679 0.43463590 0.59714502 0.50827273 0.43474944 0.61359103 0.32637655 0.53743743 0.61464233 0.38112190 0.58830056 0.51428658 0.31957893 0.57026915 0.74447607 0.37436761 0.65288219 0.77905075 0.31596951 0.21169542 0.44954065 0.59278987 0.20612068 0.40316711 0.40727112 0.13880765 0.48021538 0.72047358 0.59450299 0.37572742 0.28960840 0.69016494 0.39671977 0.26382817 0.52706559 0.27630090 0.22618000 0.35007081 0.51566414 0.36135226 0.34447121 0.59975408 0.39664133 0.37975221 0.59990289 0.59077376 0.34691744 0.40102188 0.50969774 0.33988722 0.42575339 0.62272096 0.39195671 0.43834240 0.56905376 0.48895056 0.49146480 0.39170394 0.44330394 0.45759895 0.33177421 0.44666829 0.44637444 0.44926470 0.46540885 0.61167554 0.51442194 0.46678048 0.61591376 0.31517550 0.22968772 0.57187013 0.63876268 0.20246884 0.55577003 0.48689041 0.18258734 0.36812682 0.71449987 0.22079437 0.47044727 0.76631496 0.25543208 0.34527661 0.52347756 0.17455356 0.33729309 0.54432419 0.23313897 0.41775260 0.37126256 0.17812109 0.42654369 0.38506872 0.13803003 0.52983521 0.73537834 0.11077925 0.46644896 0.68691361 0.66416096 0.62282466 0.36808947 0.62999923 0.64198206 0.27567431 0.53990832 0.66368709 0.37652602 0.63077303 0.52022234 0.50445965 0.57254980 0.51126777 0.52201956 0.59957088 0.58734684 0.55115313 0.63807402 0.79948220 0.52118512 0.67892195 0.73530039 0.51235304 0.62434264 0.71617318 0.55075756 0.55983900 0.79033180 0.37145547 0.67080373 0.81471546 0.34104698 0.53442218 0.45182000 0.21783768 0.61131589 0.46995270 0.16909160 0.57090639 0.26871024 0.37431831 0.51415222 0.35730217 0.35645711 0.65843249 0.35657520 0.41248757 0.65301389 0.27907355 0.28686087 0.70353975 0.43743434 0.29411385 0.69319030 0.39958839 0.19648571 0.50481522 0.29951872 0.18528744 0.54452771 0.24080457 0.19226296 position of ions in cartesian coordinates (Angst): 10.80124560 11.02789700 6.20564880 10.66800270 8.79230920 8.38542270 13.58579370 9.63841960 5.92150995 18.92265270 12.82331640 5.23998495 17.95953840 10.93562620 7.52430600 19.29981870 14.93426660 7.54483200 10.10428560 10.49676500 7.86568005 12.65013810 11.24371980 6.14108970 6.94294140 10.55327420 8.37673140 5.67875400 8.82406780 10.50450555 6.36510360 7.63738300 7.76549310 17.62968000 11.57307540 5.79954075 18.75332550 14.59313000 5.78736915 17.46286830 9.07574100 3.69763635 16.53100680 6.39167360 4.69983450 19.47720480 7.00988080 4.72330650 10.49635020 11.63143340 9.00391005 8.44938570 10.46059940 7.75795185 13.03907700 11.94290040 7.62409095 13.04248320 12.27182060 4.89564825 16.12312290 12.29284660 5.71682850 17.64901680 10.28573160 4.79368395 17.10807450 14.88952140 5.61551415 19.58646570 15.58101500 4.73954265 6.35086260 8.99081300 8.89184805 6.18362040 8.06334220 6.10906680 4.16422950 9.60430760 10.80710370 17.83508970 7.51454840 4.34412600 20.70494820 7.93439540 3.95742255 15.81196770 5.52601800 3.39270000 10.50212430 10.31328280 5.42028390 10.33413630 11.99508160 5.94961995 11.39256630 11.99805780 8.86160640 10.40752320 8.02043760 7.64546610 10.19661660 8.51506780 9.34081440 11.75870130 8.76684800 8.53580640 14.66851680 9.82929600 5.87555910 13.29911820 9.15197900 4.97661315 13.40004870 8.92748880 6.73897050 13.96226550 12.23351080 7.71632910 14.00341440 12.31827520 4.72763250 6.89063160 11.43740260 9.58144020 6.07406520 11.11540060 7.30335615 5.47762020 7.36253640 10.71749805 6.62383110 9.40894540 11.49472440 7.66296240 6.90553220 7.85216340 5.23660680 6.74586180 8.16486285 6.99416910 8.35505200 5.56893840 5.34363270 8.53087380 5.77603080 4.14090090 10.59670420 11.03067510 3.32337750 9.32897920 10.30370415 19.92482880 12.45649320 5.52134205 18.89997690 12.83964120 4.13511465 16.19724960 13.27374180 5.64789030 18.92319090 10.40444680 7.56689475 17.17649400 10.22535540 7.83029340 17.98712640 11.74693680 8.26729695 19.14222060 15.98964400 7.81777680 20.36765850 14.70600780 7.68529560 18.73027920 14.32346360 8.26136340 16.79517000 15.80663600 5.57183205 20.12411190 16.29430920 5.11570470 16.03266540 9.03640000 3.26756520 18.33947670 9.39905400 2.53637400 17.12719170 5.37420480 5.61477465 15.42456660 7.14604340 5.34685665 19.75297470 7.13150400 6.18731355 19.59041670 5.58147100 4.30291305 21.10619250 8.74868680 4.41170775 20.79570900 7.99176780 2.94728565 15.14445660 5.99037440 2.77931160 16.33583130 4.81609140 2.88394440 -------------------------------------------------------------------------------------------------------- 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 1508452. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7974. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. 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 2382 Maximum index for augmentation-charges 4256 (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 : 322 total energy-change (2. order) : 0.1509825E+04 (-0.4352094E+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 = 15590.60179892 -Hartree energ DENC = -21108.86324904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85128150 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00257122 eigenvalues EBANDS = -1041.61192013 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1509.82529222 eV energy without entropy = 1509.82786344 energy(sigma->0) = 1509.82614929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.1255491E+04 (-0.1178465E+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 = 15590.60179892 -Hartree energ DENC = -21108.86324904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85128150 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03429028 eigenvalues EBANDS = -2297.13967778 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 254.33439607 eV energy without entropy = 254.30010579 energy(sigma->0) = 254.32296598 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.6087273E+03 (-0.6046657E+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 = 15590.60179892 -Hartree energ DENC = -21108.86324904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85128150 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01915156 eigenvalues EBANDS = -2905.85188830 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -354.39295317 eV energy without entropy = -354.41210472 energy(sigma->0) = -354.39933702 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7880220E+02 (-0.7847357E+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 = 15590.60179892 -Hartree energ DENC = -21108.86324904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85128150 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03377972 eigenvalues EBANDS = -2984.66871744 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.19515415 eV energy without entropy = -433.22893386 energy(sigma->0) = -433.20641405 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.1861393E+01 (-0.1858265E+01) number of electron 183.9999938 magnetization augmentation part 8.2870575 magnetization Broyden mixing: rms(total) = 0.42600E+01 rms(broyden)= 0.42575E+01 rms(prec ) = 0.44196E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15590.60179892 -Hartree energ DENC = -21108.86324904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85128150 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03400483 eigenvalues EBANDS = -2986.53033520 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.05654679 eV energy without entropy = -435.09055163 energy(sigma->0) = -435.06788174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4585512E+02 (-0.1489081E+02) number of electron 183.9999954 magnetization augmentation part 6.4039654 magnetization Broyden mixing: rms(total) = 0.20810E+01 rms(broyden)= 0.20803E+01 rms(prec ) = 0.21186E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1519 1.1519 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15590.60179892 -Hartree energ DENC = -21534.78143927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.16115612 PAW double counting = 10127.28051789 -9981.78613152 entropy T*S EENTRO = 0.04074675 eigenvalues EBANDS = -2534.95978504 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.20143055 eV energy without entropy = -389.24217730 energy(sigma->0) = -389.21501280 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3456968E+01 (-0.1248531E+01) number of electron 183.9999956 magnetization augmentation part 6.1084982 magnetization Broyden mixing: rms(total) = 0.10366E+01 rms(broyden)= 0.10364E+01 rms(prec ) = 0.10612E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2911 1.2911 1.2911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15590.60179892 -Hartree energ DENC = -21674.80000150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.36995607 PAW double counting = 15048.75391823 -14903.99289800 entropy T*S EENTRO = 0.04477243 eigenvalues EBANDS = -2398.96371474 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.74446301 eV energy without entropy = -385.78923543 energy(sigma->0) = -385.75938715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1427810E+01 (-0.1858891E+00) number of electron 183.9999956 magnetization augmentation part 6.2054408 magnetization Broyden mixing: rms(total) = 0.41913E+00 rms(broyden)= 0.41908E+00 rms(prec ) = 0.43769E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4926 2.3112 1.0832 1.0832 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15590.60179892 -Hartree energ DENC = -21746.29722309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.33568234 PAW double counting = 17263.21222953 -17118.67030494 entropy T*S EENTRO = 0.04429253 eigenvalues EBANDS = -2329.78483437 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.31665350 eV energy without entropy = -384.36094603 energy(sigma->0) = -384.33141767 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.5400998E+00 (-0.8469041E-01) number of electron 183.9999956 magnetization augmentation part 6.1730612 magnetization Broyden mixing: rms(total) = 0.10196E+00 rms(broyden)= 0.10182E+00 rms(prec ) = 0.12094E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3504 2.3096 1.1308 0.9805 0.9805 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15590.60179892 -Hartree energ DENC = -21830.46751872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.65642114 PAW double counting = 18970.92455516 -18826.69805190 entropy T*S EENTRO = 0.03083444 eigenvalues EBANDS = -2249.06629831 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.77655366 eV energy without entropy = -383.80738810 energy(sigma->0) = -383.78683181 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.4630407E-01 (-0.1761912E-01) number of electron 183.9999955 magnetization augmentation part 6.1637638 magnetization Broyden mixing: rms(total) = 0.99586E-01 rms(broyden)= 0.99401E-01 rms(prec ) = 0.11761E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1973 2.2885 1.2578 0.9768 0.9768 0.4865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15590.60179892 -Hartree energ DENC = -21847.12100157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.04469409 PAW double counting = 19004.56034622 -18860.29010655 entropy T*S EENTRO = 0.03975496 eigenvalues EBANDS = -2232.80744125 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.73024959 eV energy without entropy = -383.77000455 energy(sigma->0) = -383.74350124 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1857316E-01 (-0.2207707E-01) number of electron 183.9999957 magnetization augmentation part 6.1631204 magnetization Broyden mixing: rms(total) = 0.77479E-01 rms(broyden)= 0.77196E-01 rms(prec ) = 0.92641E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1965 2.2306 1.4550 1.1253 1.1253 0.9266 0.3164 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15590.60179892 -Hartree energ DENC = -21854.09532728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.16692138 PAW double counting = 18999.03124195 -18854.73013314 entropy T*S EENTRO = 0.04414142 eigenvalues EBANDS = -2225.97202528 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71167643 eV energy without entropy = -383.75581785 energy(sigma->0) = -383.72639024 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 388 total energy-change (2. order) : 0.1697733E-01 (-0.1638382E-01) number of electron 183.9999957 magnetization augmentation part 6.1652339 magnetization Broyden mixing: rms(total) = 0.98399E-01 rms(broyden)= 0.98032E-01 rms(prec ) = 0.11129E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1087 2.0307 2.0307 1.0750 1.0750 0.6124 0.6124 0.3245 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15590.60179892 -Hartree energ DENC = -21869.23420201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.41916320 PAW double counting = 18986.24229677 -18841.88284421 entropy T*S EENTRO = 0.04178030 eigenvalues EBANDS = -2211.12439767 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69469911 eV energy without entropy = -383.73647941 energy(sigma->0) = -383.70862588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 396 total energy-change (2. order) : 0.1884320E-01 (-0.1480640E-01) number of electron 183.9999957 magnetization augmentation part 6.1634720 magnetization Broyden mixing: rms(total) = 0.44530E-01 rms(broyden)= 0.44031E-01 rms(prec ) = 0.57057E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2072 2.5173 2.5173 1.0893 1.0893 0.7521 0.7521 0.6607 0.2797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15590.60179892 -Hartree energ DENC = -21876.06647394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.54613862 PAW double counting = 18983.31256263 -18838.93645758 entropy T*S EENTRO = 0.04331896 eigenvalues EBANDS = -2204.41844911 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67585591 eV energy without entropy = -383.71917487 energy(sigma->0) = -383.69029556 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.1090792E-01 (-0.2396144E-02) number of electron 183.9999956 magnetization augmentation part 6.1599342 magnetization Broyden mixing: rms(total) = 0.25731E-01 rms(broyden)= 0.25586E-01 rms(prec ) = 0.35067E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2532 2.8625 2.5654 1.1554 1.1554 1.0125 1.0125 0.6185 0.6185 0.2777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15590.60179892 -Hartree energ DENC = -21897.97815246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.92426034 PAW double counting = 18977.68456120 -18833.26180495 entropy T*S EENTRO = 0.03893047 eigenvalues EBANDS = -2182.91624711 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66494799 eV energy without entropy = -383.70387847 energy(sigma->0) = -383.67792482 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.5675615E-02 (-0.2043257E-02) number of electron 183.9999957 magnetization augmentation part 6.1570981 magnetization Broyden mixing: rms(total) = 0.21277E-01 rms(broyden)= 0.21213E-01 rms(prec ) = 0.27186E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2311 3.2088 2.5161 1.1868 1.1868 1.0223 0.8708 0.8708 0.5853 0.5853 0.2776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15590.60179892 -Hartree energ DENC = -21909.98067888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08139535 PAW double counting = 18964.61083917 -18820.17837541 entropy T*S EENTRO = 0.03951570 eigenvalues EBANDS = -2171.08682405 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67062361 eV energy without entropy = -383.71013931 energy(sigma->0) = -383.68379551 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6508214E-02 (-0.7222381E-03) number of electron 183.9999957 magnetization augmentation part 6.1575150 magnetization Broyden mixing: rms(total) = 0.16705E-01 rms(broyden)= 0.16669E-01 rms(prec ) = 0.21388E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3654 3.9137 2.4600 1.8906 1.1739 1.1739 1.0113 1.0113 0.9385 0.5845 0.5845 0.2775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15590.60179892 -Hartree energ DENC = -21916.43585235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12033422 PAW double counting = 18944.82115206 -18800.37701084 entropy T*S EENTRO = 0.03869124 eigenvalues EBANDS = -2164.68795067 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67713182 eV energy without entropy = -383.71582306 energy(sigma->0) = -383.69002890 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.1493020E-01 (-0.5068602E-03) number of electron 183.9999957 magnetization augmentation part 6.1580868 magnetization Broyden mixing: rms(total) = 0.92060E-02 rms(broyden)= 0.91344E-02 rms(prec ) = 0.11338E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4156 4.8408 2.4650 2.3614 1.1304 1.1304 1.0356 0.8875 0.8875 0.8114 0.5801 0.5801 0.2775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15590.60179892 -Hartree energ DENC = -21926.65378427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18479820 PAW double counting = 18929.20207776 -18784.75307078 entropy T*S EENTRO = 0.03975647 eigenvalues EBANDS = -2154.55534392 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69206202 eV energy without entropy = -383.73181849 energy(sigma->0) = -383.70531418 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.6217232E-02 (-0.1813168E-03) number of electron 183.9999957 magnetization augmentation part 6.1579106 magnetization Broyden mixing: rms(total) = 0.81840E-02 rms(broyden)= 0.81758E-02 rms(prec ) = 0.94776E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3901 4.9924 2.4804 2.3501 1.2300 1.0919 1.0919 0.9084 0.9084 0.7839 0.7839 0.5860 0.5860 0.2775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15590.60179892 -Hartree energ DENC = -21930.06948531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20028972 PAW double counting = 18925.05780819 -18780.60940317 entropy T*S EENTRO = 0.03948639 eigenvalues EBANDS = -2151.16047959 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69827925 eV energy without entropy = -383.73776565 energy(sigma->0) = -383.71144138 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.5687292E-02 (-0.9241112E-04) number of electron 183.9999957 magnetization augmentation part 6.1571817 magnetization Broyden mixing: rms(total) = 0.51743E-02 rms(broyden)= 0.51705E-02 rms(prec ) = 0.63988E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4835 5.6065 2.8627 2.4916 1.3109 1.3109 0.9316 0.9316 1.1374 0.9743 0.9743 0.7991 0.5806 0.5806 0.2775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15590.60179892 -Hartree energ DENC = -21931.10490110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19792893 PAW double counting = 18929.65683934 -18785.20944926 entropy T*S EENTRO = 0.03946860 eigenvalues EBANDS = -2150.12735756 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70396654 eV energy without entropy = -383.74343515 energy(sigma->0) = -383.71712274 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.8192734E-02 (-0.4656392E-04) number of electron 183.9999957 magnetization augmentation part 6.1568063 magnetization Broyden mixing: rms(total) = 0.32663E-02 rms(broyden)= 0.32631E-02 rms(prec ) = 0.39548E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5224 6.4882 2.9697 2.4125 1.3876 1.3876 1.3778 0.9068 0.9068 0.9124 0.9124 0.9085 0.8275 0.5806 0.5806 0.2775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15590.60179892 -Hartree energ DENC = -21933.07829737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19802934 PAW double counting = 18938.07811126 -18793.63159969 entropy T*S EENTRO = 0.03965696 eigenvalues EBANDS = -2148.16156429 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71215928 eV energy without entropy = -383.75181624 energy(sigma->0) = -383.72537826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.3275021E-02 (-0.2873994E-04) number of electron 183.9999957 magnetization augmentation part 6.1567865 magnetization Broyden mixing: rms(total) = 0.30349E-02 rms(broyden)= 0.30211E-02 rms(prec ) = 0.35672E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5859 7.0304 3.3801 2.2799 2.2799 1.2067 1.2067 0.9744 0.9744 1.0326 1.0326 0.8963 0.8963 0.5816 0.5816 0.7437 0.2775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15590.60179892 -Hartree energ DENC = -21933.75000642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19375472 PAW double counting = 18938.07215437 -18793.62418913 entropy T*S EENTRO = 0.03969451 eigenvalues EBANDS = -2147.49034687 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71543430 eV energy without entropy = -383.75512881 energy(sigma->0) = -383.72866580 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.3755505E-02 (-0.2641214E-04) number of electron 183.9999957 magnetization augmentation part 6.1567015 magnetization Broyden mixing: rms(total) = 0.16123E-02 rms(broyden)= 0.16085E-02 rms(prec ) = 0.18807E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6332 7.5405 3.8113 2.4018 2.4018 1.3784 1.3784 0.9307 0.9307 1.0561 1.0561 0.9200 0.9200 0.2775 0.5816 0.5816 0.8955 0.7028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15590.60179892 -Hartree energ DENC = -21934.13739964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18714531 PAW double counting = 18940.13380310 -18795.68537758 entropy T*S EENTRO = 0.03968880 eigenvalues EBANDS = -2147.10055431 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71918980 eV energy without entropy = -383.75887860 energy(sigma->0) = -383.73241940 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1645591E-02 (-0.1009472E-04) number of electron 183.9999957 magnetization augmentation part 6.1567327 magnetization Broyden mixing: rms(total) = 0.96319E-03 rms(broyden)= 0.96238E-03 rms(prec ) = 0.11367E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6307 7.8477 3.9970 2.4129 2.4129 1.3494 1.3494 0.2775 0.9016 0.9016 1.1104 1.1104 0.5816 0.5816 1.0338 1.0338 0.8741 0.8741 0.7022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15590.60179892 -Hartree energ DENC = -21934.25778655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18338357 PAW double counting = 18939.35517580 -18794.90621349 entropy T*S EENTRO = 0.03967884 eigenvalues EBANDS = -2146.97857809 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72083539 eV energy without entropy = -383.76051424 energy(sigma->0) = -383.73406168 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 252 total energy-change (2. order) :-0.5714913E-03 (-0.2082961E-05) number of electron 183.9999957 magnetization augmentation part 6.1567613 magnetization Broyden mixing: rms(total) = 0.72654E-03 rms(broyden)= 0.72510E-03 rms(prec ) = 0.87025E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6507 8.0587 4.2121 2.4709 2.4709 1.5574 1.5574 0.2775 1.2018 1.2018 0.9257 0.9257 0.5815 0.5815 1.0289 1.0289 0.8587 0.8587 0.8620 0.7035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15590.60179892 -Hartree energ DENC = -21934.29035876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18226102 PAW double counting = 18939.10985074 -18794.66087462 entropy T*S EENTRO = 0.03965050 eigenvalues EBANDS = -2146.94544028 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72140689 eV energy without entropy = -383.76105738 energy(sigma->0) = -383.73462372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4958662E-03 (-0.2093697E-05) number of electron 183.9999957 magnetization augmentation part 6.1568095 magnetization Broyden mixing: rms(total) = 0.51958E-03 rms(broyden)= 0.51868E-03 rms(prec ) = 0.60490E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7022 8.2488 4.8876 2.5772 2.5772 1.4176 1.4176 1.5007 1.3804 1.3804 0.2775 0.9174 0.9174 0.5815 0.5815 1.0341 1.0341 0.8799 0.8799 0.8645 0.6891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15590.60179892 -Hartree energ DENC = -21934.29525065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18104663 PAW double counting = 18938.65508923 -18794.20592003 entropy T*S EENTRO = 0.03965788 eigenvalues EBANDS = -2146.94003033 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72190275 eV energy without entropy = -383.76156063 energy(sigma->0) = -383.73512204 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2877530E-03 (-0.1017000E-05) number of electron 183.9999957 magnetization augmentation part 6.1568040 magnetization Broyden mixing: rms(total) = 0.34918E-03 rms(broyden)= 0.34906E-03 rms(prec ) = 0.40762E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7419 8.4241 5.3183 2.8393 2.6458 1.9806 1.4556 1.4556 1.3882 1.3882 0.2775 0.9253 0.9253 1.0848 1.0848 0.5815 0.5815 0.8875 0.8875 0.8946 0.8695 0.6849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15590.60179892 -Hartree energ DENC = -21934.29994148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18084258 PAW double counting = 18938.86163727 -18794.41248168 entropy T*S EENTRO = 0.03964567 eigenvalues EBANDS = -2146.93539738 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72219050 eV energy without entropy = -383.76183617 energy(sigma->0) = -383.73540573 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.1681656E-03 (-0.9360905E-06) number of electron 183.9999957 magnetization augmentation part 6.1567687 magnetization Broyden mixing: rms(total) = 0.19658E-03 rms(broyden)= 0.19629E-03 rms(prec ) = 0.23173E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7423 8.4236 5.5709 3.0969 2.5375 1.8514 1.8514 1.4185 1.4185 0.2775 0.9239 0.9239 1.2620 1.2620 0.5815 0.5815 0.8864 0.8864 1.0764 0.9856 0.9856 0.8412 0.6879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15590.60179892 -Hartree energ DENC = -21934.31303636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18094117 PAW double counting = 18938.67375044 -18794.22470071 entropy T*S EENTRO = 0.03964561 eigenvalues EBANDS = -2146.92246333 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72235867 eV energy without entropy = -383.76200428 energy(sigma->0) = -383.73557387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.4423967E-04 (-0.1709740E-06) number of electron 183.9999957 magnetization augmentation part 6.1567643 magnetization Broyden mixing: rms(total) = 0.17317E-03 rms(broyden)= 0.17294E-03 rms(prec ) = 0.19860E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7550 8.5331 5.6906 3.0925 2.5281 1.8928 1.8928 1.8691 1.4298 1.4298 0.2775 0.9251 0.9251 1.2260 1.2260 0.5815 0.5815 1.0374 1.0374 0.8789 0.8789 0.8708 0.8708 0.6885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15590.60179892 -Hartree energ DENC = -21934.31979177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18101566 PAW double counting = 18938.57094766 -18794.12194155 entropy T*S EENTRO = 0.03965351 eigenvalues EBANDS = -2146.91579093 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72240291 eV energy without entropy = -383.76205642 energy(sigma->0) = -383.73562075 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 204 total energy-change (2. order) :-0.3920110E-04 (-0.1352029E-06) number of electron 183.9999957 magnetization augmentation part 6.1567636 magnetization Broyden mixing: rms(total) = 0.14734E-03 rms(broyden)= 0.14727E-03 rms(prec ) = 0.16299E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7718 8.6240 6.0001 3.5265 2.5367 2.2127 1.9776 1.9776 1.2740 1.2740 0.2775 0.9246 0.9246 1.2239 1.2239 0.5815 0.5815 1.1084 1.1084 0.8843 0.8843 0.9306 0.9306 0.8486 0.6878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15590.60179892 -Hartree energ DENC = -21934.32980771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18108509 PAW double counting = 18938.50105158 -18794.05207760 entropy T*S EENTRO = 0.03965240 eigenvalues EBANDS = -2146.90585038 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72244211 eV energy without entropy = -383.76209451 energy(sigma->0) = -383.73565958 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.2059308E-04 (-0.8129036E-07) number of electron 183.9999957 magnetization augmentation part 6.1567648 magnetization Broyden mixing: rms(total) = 0.60439E-04 rms(broyden)= 0.60223E-04 rms(prec ) = 0.71820E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7985 8.7068 6.2009 3.7461 2.4887 2.4887 1.9900 1.9900 1.3665 1.3665 1.6060 0.2775 0.9252 0.9252 1.2095 1.2095 0.5815 0.5815 1.0752 1.0752 0.8817 0.8817 0.9396 0.8809 0.8809 0.6879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15590.60179892 -Hartree energ DENC = -21934.33411674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18114610 PAW double counting = 18938.48395361 -18794.03496804 entropy T*S EENTRO = 0.03964780 eigenvalues EBANDS = -2146.90162995 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72246270 eV energy without entropy = -383.76211050 energy(sigma->0) = -383.73567864 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1112355E-04 (-0.6644456E-07) number of electron 183.9999957 magnetization augmentation part 6.1567659 magnetization Broyden mixing: rms(total) = 0.97080E-04 rms(broyden)= 0.97018E-04 rms(prec ) = 0.10300E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7986 8.8419 6.5294 4.2344 2.5927 2.5927 1.5351 1.5351 1.6930 1.6930 1.1900 1.1900 0.2775 0.9247 0.9247 1.2405 1.2405 1.2357 0.5815 0.5815 0.8832 0.8832 0.9951 0.9951 0.8427 0.8427 0.6880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15590.60179892 -Hartree energ DENC = -21934.33540742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18114892 PAW double counting = 18938.55250214 -18794.10349357 entropy T*S EENTRO = 0.03964766 eigenvalues EBANDS = -2146.90037606 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72247383 eV energy without entropy = -383.76212149 energy(sigma->0) = -383.73568971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 204 total energy-change (2. order) :-0.5902817E-05 (-0.2371117E-07) number of electron 183.9999957 magnetization augmentation part 6.1567659 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15590.60179892 -Hartree energ DENC = -21934.33765799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18115553 PAW double counting = 18938.53224775 -18794.08324830 entropy T*S EENTRO = 0.03964808 eigenvalues EBANDS = -2146.89812931 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72247973 eV energy without entropy = -383.76212781 energy(sigma->0) = -383.73569576 -------------------------------------------------------------------------------------------------------- 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 -57.2778 2 -57.2975 3 -57.3942 4 -57.9616 5 -57.8702 6 -58.2817 7 -92.9471 8 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-24.0035 2.00000 7 -23.8064 2.00000 8 -23.4820 2.00000 9 -20.8551 2.00000 10 -20.6135 2.00000 11 -20.4862 2.00000 12 -20.4366 2.00000 13 -19.8160 2.00000 14 -19.6355 2.00000 15 -17.5697 2.00000 16 -17.0968 2.00000 17 -16.8383 2.00000 18 -16.6946 2.00000 19 -16.3517 2.00000 20 -16.0362 2.00000 21 -14.1297 2.00000 22 -13.7318 2.00000 23 -13.5175 2.00000 24 -13.0236 2.00000 25 -12.8791 2.00000 26 -12.8681 2.00000 27 -12.7617 2.00000 28 -12.5754 2.00000 29 -12.2285 2.00000 30 -12.0356 2.00000 31 -11.8334 2.00000 32 -11.7683 2.00000 33 -11.5785 2.00000 34 -11.4879 2.00000 35 -11.4764 2.00000 36 -11.4177 2.00000 37 -10.8989 2.00000 38 -10.5240 2.00000 39 -10.4671 2.00000 40 -10.3383 2.00000 41 -10.1333 2.00000 42 -10.0123 2.00000 43 -9.8555 2.00000 44 -9.8006 2.00000 45 -9.7300 2.00000 46 -9.7179 2.00000 47 -9.6595 2.00000 48 -9.6158 2.00000 49 -9.4850 2.00000 50 -9.4548 2.00000 51 -9.3779 2.00000 52 -9.2495 2.00000 53 -9.1703 2.00000 54 -9.1120 2.00000 55 -9.0336 2.00000 56 -8.9623 2.00000 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-.362E+01 0.506E+01 0.352E+01 0.238E-04 -.146E-04 -.329E-04 ----------------------------------------------------------------------------------------------- -.103E+03 -.618E+02 0.515E+01 0.256E-12 -.384E-12 -.107E-12 0.103E+03 0.618E+02 -.516E+01 -.993E-03 0.716E-03 0.108E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.80125 11.02790 6.20565 0.006559 0.001313 -0.014490 10.66800 8.79231 8.38542 0.037123 -0.028413 0.020921 13.58579 9.63842 5.92151 0.001153 -0.006503 0.003829 18.92265 12.82332 5.23998 0.001516 -0.005704 -0.002926 17.95954 10.93563 7.52431 -0.006251 -0.001974 -0.006849 19.29982 14.93427 7.54483 0.001202 -0.006382 -0.003380 10.10429 10.49677 7.86568 -0.174524 -0.030842 -0.047660 12.65014 11.24372 6.14109 0.030487 -0.004657 -0.005196 6.94294 10.55327 8.37673 -0.139774 -0.013773 0.062702 5.67875 8.82407 10.50451 -0.011291 0.014486 -0.023001 6.36510 7.63738 7.76549 -0.009833 0.018023 -0.006915 17.62968 11.57308 5.79954 -0.021796 0.060646 0.041219 18.75333 14.59313 5.78737 -0.001105 0.004038 0.000429 17.46287 9.07574 3.69764 -0.036985 0.025829 0.033423 16.53101 6.39167 4.69983 -0.131508 -0.158830 -0.165990 19.47720 7.00988 4.72331 -0.144417 -0.013767 0.052090 10.49635 11.63143 9.00391 -0.020535 0.011914 0.033405 8.44939 10.46060 7.75795 0.265838 0.000116 -0.044369 13.03908 11.94290 7.62409 0.002668 -0.006058 0.015792 13.04248 12.27182 4.89565 0.031444 -0.007496 0.000412 16.12312 12.29285 5.71683 0.007824 -0.016760 -0.001035 17.64902 10.28573 4.79368 -0.007602 -0.084167 -0.075495 17.10807 14.88952 5.61551 -0.001910 -0.000864 0.004238 19.58647 15.58102 4.73954 -0.009755 -0.004776 -0.002941 6.35086 8.99081 8.89185 0.011295 0.023545 -0.001555 6.18362 8.06334 6.10907 -0.009616 0.003893 0.008091 4.16423 9.60431 10.80710 0.018369 -0.012959 -0.002388 17.83509 7.51455 4.34413 0.179593 0.068579 0.015728 20.70495 7.93440 3.95742 0.038376 0.034198 -0.036213 15.81197 5.52602 3.39270 0.020850 0.032551 0.050824 10.50212 10.31328 5.42028 0.001810 -0.003420 0.005805 10.33414 11.99508 5.94962 -0.000740 0.002212 0.000390 11.39257 11.99806 8.86161 0.041986 0.017812 -0.001095 10.40752 8.02044 7.64547 -0.005866 0.004731 -0.006898 10.19662 8.51507 9.34081 -0.005306 0.003820 -0.002811 11.75870 8.76685 8.53581 -0.021866 0.000216 -0.001514 14.66852 9.82930 5.87556 -0.003682 -0.008024 0.008421 13.29912 9.15198 4.97661 -0.000488 -0.006578 0.003498 13.40005 8.92749 6.73897 -0.004171 -0.009353 0.009867 13.96227 12.23351 7.71633 -0.005442 -0.010007 0.000817 14.00341 12.31828 4.72763 -0.014115 -0.011045 0.010431 6.89063 11.43740 9.58144 0.005801 0.003140 -0.006360 6.07407 11.11540 7.30336 -0.001021 0.002903 0.000044 5.47762 7.36254 10.71750 0.008378 -0.001928 0.003059 6.62383 9.40895 11.49472 0.012111 0.003885 0.004920 7.66296 6.90553 7.85216 0.003544 -0.004205 -0.000846 5.23661 6.74586 8.16486 -0.002537 0.003982 -0.001500 6.99417 8.35505 5.56894 0.002187 0.004390 -0.001189 5.34363 8.53087 5.77603 0.013240 0.000520 0.004242 4.14090 10.59670 11.03068 0.004834 0.002004 -0.000257 3.32338 9.32898 10.30370 0.011271 -0.000405 0.005006 19.92483 12.45649 5.52134 -0.004448 0.000179 -0.002052 18.89998 12.83964 4.13511 -0.002986 0.000253 0.001173 16.19725 13.27374 5.64789 0.002254 0.020135 -0.000135 18.92319 10.40445 7.56689 -0.010715 0.002672 0.002150 17.17649 10.22536 7.83029 -0.007935 0.003539 0.000699 17.98713 11.74694 8.26730 -0.009170 0.008314 -0.000691 19.14222 15.98964 7.81778 -0.000502 0.003328 0.000460 20.36766 14.70601 7.68530 -0.002162 -0.001316 -0.001526 18.73028 14.32346 8.26136 -0.000298 -0.001037 0.000508 16.79517 15.80664 5.57183 -0.004909 0.001741 0.000355 20.12411 16.29431 5.11570 -0.000598 0.002853 0.001105 16.03267 9.03640 3.26757 0.010109 0.002876 -0.005927 18.33948 9.39905 2.53637 0.006572 0.003319 -0.000100 17.12719 5.37420 5.61477 0.016695 0.000754 0.020034 15.42457 7.14604 5.34686 -0.008743 0.017417 0.017177 19.75297 7.13150 6.18731 0.002891 0.005601 -0.012995 19.59042 5.58147 4.30291 0.012336 0.000125 -0.006803 21.10619 8.74869 4.41171 0.012115 0.012783 0.009106 20.79571 7.99177 2.94729 0.003010 0.003579 -0.017988 15.14446 5.99037 2.77931 0.043300 -0.026109 0.032814 16.33583 4.81609 2.88394 -0.024135 0.049141 0.025907 ----------------------------------------------------------------------------------- total drift: -0.026052 -0.004969 -0.017178 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.7224797307 eV energy without entropy= -383.7621278122 energy(sigma->0) = -383.73569576 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.495 0.013 2.179 2 0.672 1.504 0.017 2.194 3 0.672 1.505 0.017 2.194 4 0.671 1.493 0.013 2.177 5 0.672 1.505 0.017 2.194 6 0.671 1.504 0.017 2.193 7 0.667 0.956 0.331 1.954 8 0.673 0.961 0.317 1.951 9 0.673 0.967 0.277 1.917 10 0.679 0.981 0.235 1.895 11 0.679 0.980 0.236 1.896 12 0.664 0.956 0.335 1.955 13 0.672 0.959 0.317 1.948 14 0.671 0.964 0.277 1.913 15 0.678 0.983 0.237 1.898 16 0.679 0.979 0.238 1.896 17 1.245 2.947 0.011 4.203 18 1.233 2.979 0.004 4.217 19 1.244 2.945 0.010 4.199 20 1.247 2.940 0.011 4.197 21 1.243 2.945 0.010 4.199 22 1.230 2.990 0.004 4.224 23 1.241 2.955 0.010 4.205 24 1.245 2.944 0.010 4.200 25 0.976 2.187 0.006 3.169 26 0.961 2.240 0.014 3.215 27 0.964 2.231 0.014 3.209 28 0.974 2.197 0.006 3.178 29 0.959 2.245 0.014 3.218 30 0.962 2.236 0.014 3.212 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.149 0.006 0.000 0.156 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 0.162 0.002 0.000 0.164 39 0.162 0.002 0.000 0.164 40 0.154 0.006 0.000 0.160 41 0.152 0.006 0.000 0.158 42 0.152 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 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 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.160 54 0.146 0.006 0.000 0.153 55 0.161 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 0.163 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.153 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.152 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.160 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.08 55.78 3.04 91.90 total amount of memory used by VASP MPI-rank0 1508452. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7974. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 305.218 User time (sec): 300.231 System time (sec): 4.986 Elapsed time (sec): 305.294 Maximum memory used (kb): 2883296. Average memory used (kb): N/A Minor page faults: 242179 Major page faults: 0 Voluntary context switches: 3634