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 04:14:19 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 0.219 0.526 0.332- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.270 0.396 0.283- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.140 0.455 0.233- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.644 0.641 0.481- 53 1.10 52 1.10 13 1.86 12 1.87 5 0.549 0.583 0.490- 56 1.10 55 1.10 57 1.11 12 1.86 6 0.592 0.777 0.481- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.272 0.489 0.290- 18 1.65 17 1.65 2 1.87 1 1.89 8 0.172 0.535 0.251- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.364 0.539 0.366- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.451 0.473 0.362- 45 1.50 44 1.51 27 1.73 25 1.74 11 0.378 0.421 0.491- 46 1.49 47 1.49 26 1.73 25 1.76 12 0.604 0.577 0.436- 22 1.65 21 1.66 5 1.86 4 1.87 13 0.640 0.727 0.436- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.633 0.423 0.430- 64 1.49 63 1.49 22 1.64 28 1.73 15 0.568 0.322 0.359- 65 1.49 66 1.49 30 1.73 28 1.76 16 0.563 0.368 0.554- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.285 0.522 0.192- 33 0.98 7 1.65 18 0.312 0.510 0.361- 9 1.65 7 1.65 19 0.196 0.561 0.156- 40 0.97 8 1.68 20 0.136 0.596 0.278- 41 0.97 8 1.67 21 0.599 0.585 0.326- 54 0.98 12 1.66 22 0.623 0.501 0.457- 14 1.64 12 1.65 23 0.635 0.715 0.326- 61 0.97 13 1.68 24 0.687 0.768 0.452- 62 0.97 13 1.66 25 0.398 0.475 0.407- 10 1.74 9 1.75 11 1.76 26 0.349 0.459 0.576- 48 1.02 49 1.02 11 1.73 27 0.468 0.556 0.362- 51 1.02 50 1.02 10 1.73 28 0.587 0.371 0.448- 14 1.73 15 1.76 16 1.76 29 0.598 0.386 0.641- 70 1.02 69 1.02 16 1.72 30 0.603 0.259 0.322- 71 1.02 72 1.02 15 1.73 31 0.207 0.498 0.390- 1 1.10 32 0.226 0.577 0.356- 1 1.10 33 0.260 0.542 0.161- 17 0.98 34 0.265 0.373 0.349- 2 1.10 35 0.302 0.377 0.256- 2 1.10 36 0.244 0.379 0.238- 2 1.10 37 0.114 0.461 0.183- 3 1.10 38 0.125 0.437 0.295- 3 1.10 39 0.163 0.415 0.209- 3 1.10 40 0.178 0.584 0.113- 19 0.97 41 0.108 0.583 0.304- 20 0.97 42 0.380 0.558 0.276- 9 1.49 43 0.363 0.597 0.427- 9 1.49 44 0.477 0.424 0.418- 10 1.51 45 0.454 0.453 0.266- 10 1.50 46 0.347 0.372 0.450- 11 1.49 47 0.418 0.387 0.529- 11 1.49 48 0.317 0.476 0.565- 26 1.02 49 0.365 0.490 0.620- 26 1.02 50 0.496 0.567 0.323- 27 1.02 51 0.471 0.577 0.423- 27 1.02 52 0.638 0.641 0.554- 4 1.10 53 0.678 0.622 0.469- 4 1.10 54 0.612 0.626 0.302- 21 0.98 55 0.549 0.575 0.563- 5 1.10 56 0.531 0.541 0.458- 5 1.10 57 0.532 0.631 0.474- 5 1.11 58 0.591 0.827 0.452- 6 1.10 59 0.594 0.782 0.554- 6 1.10 60 0.560 0.753 0.466- 6 1.10 61 0.643 0.753 0.288- 23 0.97 62 0.687 0.803 0.497- 24 0.97 63 0.644 0.418 0.333- 14 1.49 64 0.672 0.403 0.485- 14 1.49 65 0.526 0.290 0.392- 15 1.49 66 0.559 0.365 0.280- 15 1.49 67 0.525 0.417 0.561- 16 1.49 68 0.545 0.298 0.566- 16 1.49 69 0.604 0.435 0.656- 29 1.02 70 0.625 0.357 0.654- 29 1.02 71 0.627 0.270 0.278- 30 1.02 72 0.612 0.221 0.363- 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) 0.218508820 0.526280260 0.331507790 0.270488480 0.396026760 0.282851180 0.140297100 0.455046780 0.232817990 0.643759050 0.640578180 0.481133970 0.548867070 0.582658660 0.490043270 0.591763220 0.776608270 0.480982450 0.272371650 0.489222320 0.289607400 0.171833430 0.534781500 0.250626820 0.363596780 0.538607160 0.365503920 0.451364980 0.473490300 0.362344420 0.377931200 0.420784530 0.490772200 0.604440880 0.576751570 0.435746400 0.639589230 0.726737680 0.435963350 0.632653980 0.422744010 0.429576180 0.567610610 0.321592110 0.359089560 0.562502290 0.367505110 0.554260630 0.284988180 0.522062760 0.191652090 0.312070830 0.509934570 0.360744350 0.196278190 0.560844650 0.156371360 0.136421940 0.595789210 0.277768120 0.598959980 0.584561020 0.326092560 0.622733300 0.500862740 0.457346920 0.635013200 0.715399680 0.325671710 0.687066920 0.768113190 0.451616490 0.397728700 0.474706680 0.406931890 0.348960420 0.459060240 0.576220300 0.468499960 0.556062570 0.361907860 0.587177590 0.370954250 0.447942560 0.597967610 0.386331320 0.640823240 0.602526720 0.258797790 0.321529880 0.206904040 0.497675780 0.389998110 0.226403300 0.577100440 0.355668080 0.259521930 0.542473730 0.161073890 0.265310510 0.372998310 0.348662810 0.302207820 0.377020410 0.256054000 0.243716690 0.379031990 0.238084450 0.113773420 0.461254300 0.182782190 0.124751010 0.437366630 0.295031030 0.162673890 0.415179240 0.209262550 0.177746880 0.583748390 0.113069190 0.108052090 0.583303090 0.303750820 0.380087130 0.558347500 0.275662990 0.362880500 0.597374250 0.427050520 0.477045790 0.423714370 0.417547110 0.454465730 0.452922180 0.266061510 0.346579010 0.371695110 0.450224210 0.417793250 0.387078530 0.529479020 0.317397220 0.475708430 0.564734870 0.365068270 0.489691220 0.619862370 0.495664630 0.566788340 0.323428660 0.471223000 0.577444220 0.423464800 0.637894740 0.641040040 0.553746870 0.677796470 0.621866410 0.469024800 0.611702870 0.625966260 0.301996280 0.548777010 0.574896650 0.562886920 0.530620170 0.541237290 0.458320690 0.532296740 0.630607360 0.474290200 0.591032960 0.827027650 0.451548870 0.593809610 0.782235490 0.553901880 0.559651120 0.752581650 0.465809190 0.643005380 0.752764620 0.287652510 0.687300400 0.802875410 0.496563430 0.644033930 0.418079460 0.332826780 0.671834430 0.402718470 0.484553340 0.525906010 0.289688590 0.392165760 0.559477790 0.364622830 0.279682920 0.525473460 0.416956880 0.561417780 0.545320880 0.298109530 0.565990410 0.604213240 0.435008630 0.656266340 0.624911070 0.357134640 0.654461130 0.627228040 0.270006960 0.277530740 0.612153140 0.221065790 0.362771220 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) 0.21850882 0.52628026 0.33150779 0.27048848 0.39602676 0.28285118 0.14029710 0.45504678 0.23281799 0.64375905 0.64057818 0.48113397 0.54886707 0.58265866 0.49004327 0.59176322 0.77660827 0.48098245 0.27237165 0.48922232 0.28960740 0.17183343 0.53478150 0.25062682 0.36359678 0.53860716 0.36550392 0.45136498 0.47349030 0.36234442 0.37793120 0.42078453 0.49077220 0.60444088 0.57675157 0.43574640 0.63958923 0.72673768 0.43596335 0.63265398 0.42274401 0.42957618 0.56761061 0.32159211 0.35908956 0.56250229 0.36750511 0.55426063 0.28498818 0.52206276 0.19165209 0.31207083 0.50993457 0.36074435 0.19627819 0.56084465 0.15637136 0.13642194 0.59578921 0.27776812 0.59895998 0.58456102 0.32609256 0.62273330 0.50086274 0.45734692 0.63501320 0.71539968 0.32567171 0.68706692 0.76811319 0.45161649 0.39772870 0.47470668 0.40693189 0.34896042 0.45906024 0.57622030 0.46849996 0.55606257 0.36190786 0.58717759 0.37095425 0.44794256 0.59796761 0.38633132 0.64082324 0.60252672 0.25879779 0.32152988 0.20690404 0.49767578 0.38999811 0.22640330 0.57710044 0.35566808 0.25952193 0.54247373 0.16107389 0.26531051 0.37299831 0.34866281 0.30220782 0.37702041 0.25605400 0.24371669 0.37903199 0.23808445 0.11377342 0.46125430 0.18278219 0.12475101 0.43736663 0.29503103 0.16267389 0.41517924 0.20926255 0.17774688 0.58374839 0.11306919 0.10805209 0.58330309 0.30375082 0.38008713 0.55834750 0.27566299 0.36288050 0.59737425 0.42705052 0.47704579 0.42371437 0.41754711 0.45446573 0.45292218 0.26606151 0.34657901 0.37169511 0.45022421 0.41779325 0.38707853 0.52947902 0.31739722 0.47570843 0.56473487 0.36506827 0.48969122 0.61986237 0.49566463 0.56678834 0.32342866 0.47122300 0.57744422 0.42346480 0.63789474 0.64104004 0.55374687 0.67779647 0.62186641 0.46902480 0.61170287 0.62596626 0.30199628 0.54877701 0.57489665 0.56288692 0.53062017 0.54123729 0.45832069 0.53229674 0.63060736 0.47429020 0.59103296 0.82702765 0.45154887 0.59380961 0.78223549 0.55390188 0.55965112 0.75258165 0.46580919 0.64300538 0.75276462 0.28765251 0.68730040 0.80287541 0.49656343 0.64403393 0.41807946 0.33282678 0.67183443 0.40271847 0.48455334 0.52590601 0.28968859 0.39216576 0.55947779 0.36462283 0.27968292 0.52547346 0.41695688 0.56141778 0.54532088 0.29810953 0.56599041 0.60421324 0.43500863 0.65626634 0.62491107 0.35713464 0.65446113 0.62722804 0.27000696 0.27753074 0.61215314 0.22106579 0.36277122 position of ions in cartesian coordinates (Angst): 6.55526460 10.52560520 4.97261685 8.11465440 7.92053520 4.24276770 4.20891300 9.10093560 3.49226985 19.31277150 12.81156360 7.21700955 16.46601210 11.65317320 7.35064905 17.75289660 15.53216540 7.21473675 8.17114950 9.78444640 4.34411100 5.15500290 10.69563000 3.75940230 10.90790340 10.77214320 5.48255880 13.54094940 9.46980600 5.43516630 11.33793600 8.41569060 7.36158300 18.13322640 11.53503140 6.53619600 19.18767690 14.53475360 6.53945025 18.97961940 8.45488020 6.44364270 17.02831830 6.43184220 5.38634340 16.87506870 7.35010220 8.31390945 8.54964540 10.44125520 2.87478135 9.36212490 10.19869140 5.41116525 5.88834570 11.21689300 2.34557040 4.09265820 11.91578420 4.16652180 17.96879940 11.69122040 4.89138840 18.68199900 10.01725480 6.86020380 19.05039600 14.30799360 4.88507565 20.61200760 15.36226380 6.77424735 11.93186100 9.49413360 6.10397835 10.46881260 9.18120480 8.64330450 14.05499880 11.12125140 5.42861790 17.61532770 7.41908500 6.71913840 17.93902830 7.72662640 9.61234860 18.07580160 5.17595580 4.82294820 6.20712120 9.95351560 5.84997165 6.79209900 11.54200880 5.33502120 7.78565790 10.84947460 2.41610835 7.95931530 7.45996620 5.22994215 9.06623460 7.54040820 3.84081000 7.31150070 7.58063980 3.57126675 3.41320260 9.22508600 2.74173285 3.74253030 8.74733260 4.42546545 4.88021670 8.30358480 3.13893825 5.33240640 11.67496780 1.69603785 3.24156270 11.66606180 4.55626230 11.40261390 11.16695000 4.13494485 10.88641500 11.94748500 6.40575780 14.31137370 8.47428740 6.26320665 13.63397190 9.05844360 3.99092265 10.39737030 7.43390220 6.75336315 12.53379750 7.74157060 7.94218530 9.52191660 9.51416860 8.47102305 10.95204810 9.79382440 9.29793555 14.86993890 11.33576680 4.85142990 14.13669000 11.54888440 6.35197200 19.13684220 12.82080080 8.30620305 20.33389410 12.43732820 7.03537200 18.35108610 12.51932520 4.52994420 16.46331030 11.49793300 8.44330380 15.91860510 10.82474580 6.87481035 15.96890220 12.61214720 7.11435300 17.73098880 16.54055300 6.77323305 17.81428830 15.64470980 8.30852820 16.78953360 15.05163300 6.98713785 19.29016140 15.05529240 4.31478765 20.61901200 16.05750820 7.44845145 19.32101790 8.36158920 4.99240170 20.15503290 8.05436940 7.26830010 15.77718030 5.79377180 5.88248640 16.78433370 7.29245660 4.19524380 15.76420380 8.33913760 8.42126670 16.35962640 5.96219060 8.48985615 18.12639720 8.70017260 9.84399510 18.74733210 7.14269280 9.81691695 18.81684120 5.40013920 4.16296110 18.36459420 4.42131580 5.44156830 -------------------------------------------------------------------------------------------------------- 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 563014. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7982. 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 2385 Maximum index for augmentation-charges 1425 (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) : 0.1449787E+04 (-0.4422805E+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 = 15066.35091494 -Hartree energ DENC = -20583.57963529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.22854433 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.01233382 eigenvalues EBANDS = -1103.05056075 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1449.78688160 eV energy without entropy = 1449.79921542 energy(sigma->0) = 1449.79099287 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1222672E+04 (-0.1146279E+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 = 15066.35091494 -Hartree energ DENC = -20583.57963529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.22854433 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04701025 eigenvalues EBANDS = -2325.78220748 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 227.11457893 eV energy without entropy = 227.06756869 energy(sigma->0) = 227.09890885 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5886319E+03 (-0.5851056E+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 = 15066.35091494 -Hartree energ DENC = -20583.57963529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.22854433 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02783114 eigenvalues EBANDS = -2914.39495076 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.51734345 eV energy without entropy = -361.54517459 energy(sigma->0) = -361.52662049 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7135062E+02 (-0.7109317E+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 = 15066.35091494 -Hartree energ DENC = -20583.57963529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.22854433 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03866669 eigenvalues EBANDS = -2985.75641067 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.86796782 eV energy without entropy = -432.90663451 energy(sigma->0) = -432.88085671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1629513E+01 (-0.1626608E+01) number of electron 183.9999953 magnetization augmentation part 8.2756709 magnetization Broyden mixing: rms(total) = 0.42574E+01 rms(broyden)= 0.42549E+01 rms(prec ) = 0.44168E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15066.35091494 -Hartree energ DENC = -20583.57963529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.22854433 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03912705 eigenvalues EBANDS = -2987.38638376 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.49748055 eV energy without entropy = -434.53660759 energy(sigma->0) = -434.51052290 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4569404E+02 (-0.1474997E+02) number of electron 183.9999955 magnetization augmentation part 6.3818766 magnetization Broyden mixing: rms(total) = 0.20775E+01 rms(broyden)= 0.20767E+01 rms(prec ) = 0.21156E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1514 1.1514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15066.35091494 -Hartree energ DENC = -21011.07608487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.43372415 PAW double counting = 10123.78962751 -9978.28958829 entropy T*S EENTRO = 0.03858200 eigenvalues EBANDS = -2534.29232076 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.80343973 eV energy without entropy = -388.84202173 energy(sigma->0) = -388.81630039 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3430259E+01 (-0.1306102E+01) number of electron 183.9999956 magnetization augmentation part 6.0943741 magnetization Broyden mixing: rms(total) = 0.10381E+01 rms(broyden)= 0.10379E+01 rms(prec ) = 0.10631E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2901 1.2901 1.2901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15066.35091494 -Hartree energ DENC = -21153.57176596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.57151414 PAW double counting = 15019.65118188 -14874.87094180 entropy T*S EENTRO = 0.01992915 eigenvalues EBANDS = -2395.76571883 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.37318088 eV energy without entropy = -385.39311003 energy(sigma->0) = -385.37982393 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1467026E+01 (-0.1832427E+00) number of electron 183.9999955 magnetization augmentation part 6.1875717 magnetization Broyden mixing: rms(total) = 0.43030E+00 rms(broyden)= 0.43024E+00 rms(prec ) = 0.45019E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4659 2.2564 1.0706 1.0706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15066.35091494 -Hartree energ DENC = -21227.82064526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.55521956 PAW double counting = 17260.38089106 -17115.81406447 entropy T*S EENTRO = 0.05263410 eigenvalues EBANDS = -2323.85281019 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.90615467 eV energy without entropy = -383.95878877 energy(sigma->0) = -383.92369937 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5185912E+00 (-0.1597396E+00) number of electron 183.9999955 magnetization augmentation part 6.1642561 magnetization Broyden mixing: rms(total) = 0.11445E+00 rms(broyden)= 0.11427E+00 rms(prec ) = 0.13458E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3174 2.3340 1.0705 1.0705 0.7946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15066.35091494 -Hartree energ DENC = -21310.56674461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.59362018 PAW double counting = 18904.04882305 -18759.77751497 entropy T*S EENTRO = 0.03209671 eigenvalues EBANDS = -2244.31046434 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38756345 eV energy without entropy = -383.41966016 energy(sigma->0) = -383.39826235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.7286463E-01 (-0.1819319E-01) number of electron 183.9999956 magnetization augmentation part 6.1531415 magnetization Broyden mixing: rms(total) = 0.95888E-01 rms(broyden)= 0.95815E-01 rms(prec ) = 0.11191E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1832 2.3039 1.1317 0.9369 0.7716 0.7716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15066.35091494 -Hartree energ DENC = -21330.92609538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.21054435 PAW double counting = 19027.60368464 -18883.32116370 entropy T*S EENTRO = 0.04054084 eigenvalues EBANDS = -2224.51483011 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31469882 eV energy without entropy = -383.35523967 energy(sigma->0) = -383.32821244 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2699898E-01 (-0.1118728E-01) number of electron 183.9999956 magnetization augmentation part 6.1487576 magnetization Broyden mixing: rms(total) = 0.88178E-01 rms(broyden)= 0.88043E-01 rms(prec ) = 0.10585E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1692 2.2584 1.0695 1.0695 1.2935 0.9249 0.3994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15066.35091494 -Hartree energ DENC = -21339.22861098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.33129653 PAW double counting = 19013.37826690 -18869.05889325 entropy T*S EENTRO = 0.05579480 eigenvalues EBANDS = -2216.35817437 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28769984 eV energy without entropy = -383.34349464 energy(sigma->0) = -383.30629811 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) : 0.1513982E-01 (-0.1429189E-01) number of electron 183.9999954 magnetization augmentation part 6.1487358 magnetization Broyden mixing: rms(total) = 0.11020E+00 rms(broyden)= 0.10989E+00 rms(prec ) = 0.12544E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1187 2.0411 1.9336 1.0679 1.0679 0.6825 0.6825 0.3553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15066.35091494 -Hartree energ DENC = -21351.41971167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.51749814 PAW double counting = 18999.63445519 -18855.26763624 entropy T*S EENTRO = 0.05269853 eigenvalues EBANDS = -2204.38248450 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27256002 eV energy without entropy = -383.32525855 energy(sigma->0) = -383.29012620 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.2775838E-01 (-0.1291863E-01) number of electron 183.9999955 magnetization augmentation part 6.1500257 magnetization Broyden mixing: rms(total) = 0.42994E-01 rms(broyden)= 0.42605E-01 rms(prec ) = 0.57073E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1555 2.3428 2.3428 1.0959 1.0959 0.7677 0.6089 0.6089 0.3810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15066.35091494 -Hartree energ DENC = -21362.69256418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.70569334 PAW double counting = 18991.08421923 -18846.68800396 entropy T*S EENTRO = 0.05416751 eigenvalues EBANDS = -2193.30093412 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24480164 eV energy without entropy = -383.29896915 energy(sigma->0) = -383.26285748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.9050331E-02 (-0.2142697E-02) number of electron 183.9999955 magnetization augmentation part 6.1450047 magnetization Broyden mixing: rms(total) = 0.47456E-01 rms(broyden)= 0.47345E-01 rms(prec ) = 0.57988E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1745 2.5784 2.5784 1.1268 1.1268 0.9642 0.7241 0.7241 0.3946 0.3532 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15066.35091494 -Hartree energ DENC = -21379.49050640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.99029908 PAW double counting = 18987.84739026 -18843.41758130 entropy T*S EENTRO = 0.04936940 eigenvalues EBANDS = -2176.80734288 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.23575131 eV energy without entropy = -383.28512070 energy(sigma->0) = -383.25220777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1778381E-02 (-0.1473333E-02) number of electron 183.9999954 magnetization augmentation part 6.1428585 magnetization Broyden mixing: rms(total) = 0.72215E-01 rms(broyden)= 0.72143E-01 rms(prec ) = 0.81507E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1540 2.8264 2.6441 1.1336 1.1336 1.0119 0.8198 0.8198 0.3921 0.3921 0.3665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15066.35091494 -Hartree energ DENC = -21390.28871509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13697779 PAW double counting = 18974.65465478 -18830.20560510 entropy T*S EENTRO = 0.05317666 eigenvalues EBANDS = -2166.18063926 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.23752969 eV energy without entropy = -383.29070635 energy(sigma->0) = -383.25525524 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3646430E-02 (-0.3309506E-02) number of electron 183.9999955 magnetization augmentation part 6.1428884 magnetization Broyden mixing: rms(total) = 0.23342E-01 rms(broyden)= 0.23147E-01 rms(prec ) = 0.28959E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1659 3.1311 2.5561 1.1994 1.1994 1.0494 0.8402 0.8402 0.6476 0.4921 0.4921 0.3777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15066.35091494 -Hartree energ DENC = -21397.95453400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22936329 PAW double counting = 18962.15447283 -18817.69666172 entropy T*S EENTRO = 0.05145960 eigenvalues EBANDS = -2158.61060378 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.23388326 eV energy without entropy = -383.28534286 energy(sigma->0) = -383.25103646 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1022923E-01 (-0.5431946E-03) number of electron 183.9999955 magnetization augmentation part 6.1423877 magnetization Broyden mixing: rms(total) = 0.15785E-01 rms(broyden)= 0.15748E-01 rms(prec ) = 0.20587E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3048 4.1790 2.5280 2.0687 1.1100 1.1100 0.7878 0.7878 0.8951 0.8951 0.4587 0.4587 0.3789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15066.35091494 -Hartree energ DENC = -21406.19860093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29596903 PAW double counting = 18947.92153705 -18803.45807022 entropy T*S EENTRO = 0.05037780 eigenvalues EBANDS = -2150.44794576 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24411248 eV energy without entropy = -383.29449029 energy(sigma->0) = -383.26090509 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1288159E-01 (-0.5990835E-03) number of electron 183.9999955 magnetization augmentation part 6.1422248 magnetization Broyden mixing: rms(total) = 0.14661E-01 rms(broyden)= 0.14624E-01 rms(prec ) = 0.16382E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2909 4.4725 2.5079 2.1422 1.1126 1.1061 1.1061 0.8184 0.8184 0.7081 0.7081 0.4517 0.4517 0.3773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15066.35091494 -Hartree energ DENC = -21417.49968537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36969404 PAW double counting = 18927.67815184 -18783.20734986 entropy T*S EENTRO = 0.05075851 eigenvalues EBANDS = -2139.24118378 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25699407 eV energy without entropy = -383.30775259 energy(sigma->0) = -383.27391358 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4097350E-02 (-0.1886652E-03) number of electron 183.9999955 magnetization augmentation part 6.1430557 magnetization Broyden mixing: rms(total) = 0.14076E-01 rms(broyden)= 0.14058E-01 rms(prec ) = 0.15583E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2595 4.5880 2.3610 2.3610 1.1383 1.1383 1.0556 0.8904 0.8904 0.6920 0.6920 0.5393 0.4540 0.4540 0.3787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15066.35091494 -Hartree energ DENC = -21419.24588782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37740025 PAW double counting = 18927.14710767 -18782.67623345 entropy T*S EENTRO = 0.05154388 eigenvalues EBANDS = -2137.50764250 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26109142 eV energy without entropy = -383.31263531 energy(sigma->0) = -383.27827272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3620033E-02 (-0.2484922E-04) number of electron 183.9999955 magnetization augmentation part 6.1424476 magnetization Broyden mixing: rms(total) = 0.15376E-01 rms(broyden)= 0.15373E-01 rms(prec ) = 0.16957E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4054 5.5221 2.6147 2.6147 1.6941 1.2121 1.2121 0.8967 0.8967 0.7813 0.7813 0.8723 0.6916 0.4566 0.4566 0.3781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15066.35091494 -Hartree energ DENC = -21420.22084993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38276373 PAW double counting = 18933.31975391 -18788.85056011 entropy T*S EENTRO = 0.05143126 eigenvalues EBANDS = -2136.53987086 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26471146 eV energy without entropy = -383.31614272 energy(sigma->0) = -383.28185521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1181385E-01 (-0.1700444E-03) number of electron 183.9999955 magnetization augmentation part 6.1422283 magnetization Broyden mixing: rms(total) = 0.48816E-02 rms(broyden)= 0.48398E-02 rms(prec ) = 0.54209E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4054 6.0915 2.6162 2.6162 1.9706 1.1307 1.1307 1.0580 0.8772 0.8772 0.7284 0.7284 0.6852 0.6852 0.4562 0.4562 0.3781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15066.35091494 -Hartree energ DENC = -21423.44652408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37551607 PAW double counting = 18945.40564104 -18800.93638339 entropy T*S EENTRO = 0.05107004 eigenvalues EBANDS = -2133.31846552 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27652530 eV energy without entropy = -383.32759535 energy(sigma->0) = -383.29354865 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1981791E-02 (-0.4835468E-04) number of electron 183.9999955 magnetization augmentation part 6.1418869 magnetization Broyden mixing: rms(total) = 0.66559E-02 rms(broyden)= 0.66384E-02 rms(prec ) = 0.74286E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3630 6.2771 2.7654 2.4671 1.5236 1.2875 1.2875 0.8972 0.8972 0.9051 0.7327 0.7327 0.7421 0.7421 0.6227 0.4563 0.4563 0.3781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15066.35091494 -Hartree energ DENC = -21423.94851104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37560167 PAW double counting = 18944.64645876 -18800.17659681 entropy T*S EENTRO = 0.05086197 eigenvalues EBANDS = -2132.81894217 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27850709 eV energy without entropy = -383.32936907 energy(sigma->0) = -383.29546108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3968708E-03 (-0.1480687E-04) number of electron 183.9999955 magnetization augmentation part 6.1420664 magnetization Broyden mixing: rms(total) = 0.31150E-02 rms(broyden)= 0.31073E-02 rms(prec ) = 0.35347E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3981 6.5850 3.0854 2.3939 1.4436 1.2996 1.2996 1.1313 1.1313 0.9295 0.9295 0.7419 0.7419 0.7654 0.7654 0.6318 0.4562 0.4562 0.3781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15066.35091494 -Hartree energ DENC = -21424.06859762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37458191 PAW double counting = 18942.82204255 -18798.35186013 entropy T*S EENTRO = 0.05117656 eigenvalues EBANDS = -2132.69886776 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27890396 eV energy without entropy = -383.33008052 energy(sigma->0) = -383.29596282 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.2379043E-02 (-0.1026040E-04) number of electron 183.9999955 magnetization augmentation part 6.1419317 magnetization Broyden mixing: rms(total) = 0.18426E-02 rms(broyden)= 0.18384E-02 rms(prec ) = 0.22488E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4703 7.1748 3.5064 2.3008 1.9879 1.5311 1.5311 1.1467 1.1467 0.8917 0.8917 0.7525 0.7525 0.8490 0.7519 0.7519 0.6781 0.4563 0.4563 0.3781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15066.35091494 -Hartree energ DENC = -21424.44537652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37151976 PAW double counting = 18941.68293364 -18797.21283435 entropy T*S EENTRO = 0.05129463 eigenvalues EBANDS = -2132.32144069 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28128301 eV energy without entropy = -383.33257764 energy(sigma->0) = -383.29838122 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2929692E-02 (-0.1708226E-04) number of electron 183.9999955 magnetization augmentation part 6.1420395 magnetization Broyden mixing: rms(total) = 0.19688E-02 rms(broyden)= 0.19664E-02 rms(prec ) = 0.22673E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5006 7.5905 3.8376 2.3744 2.3744 1.4063 1.4063 1.2337 1.1168 1.1168 0.9069 0.9069 0.7569 0.7569 0.8056 0.7359 0.7359 0.6595 0.4563 0.4563 0.3781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15066.35091494 -Hartree energ DENC = -21424.77105618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36563054 PAW double counting = 18941.59970276 -18797.12906046 entropy T*S EENTRO = 0.05133483 eigenvalues EBANDS = -2131.99338473 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28421270 eV energy without entropy = -383.33554753 energy(sigma->0) = -383.30132431 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.8653648E-03 (-0.4442686E-05) number of electron 183.9999955 magnetization augmentation part 6.1419261 magnetization Broyden mixing: rms(total) = 0.11216E-02 rms(broyden)= 0.11151E-02 rms(prec ) = 0.12641E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5465 7.9413 4.1279 2.5627 2.5627 1.5837 1.5837 1.0814 1.0814 1.1197 1.1130 1.1130 0.7476 0.7476 0.7783 0.7783 0.8032 0.8032 0.4562 0.4562 0.3781 0.6570 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15066.35091494 -Hartree energ DENC = -21424.87467316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36468135 PAW double counting = 18941.98106056 -18797.51033164 entropy T*S EENTRO = 0.05120029 eigenvalues EBANDS = -2131.88963600 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28507806 eV energy without entropy = -383.33627835 energy(sigma->0) = -383.30214483 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.6825845E-03 (-0.3441833E-05) number of electron 183.9999955 magnetization augmentation part 6.1419460 magnetization Broyden mixing: rms(total) = 0.94326E-03 rms(broyden)= 0.94219E-03 rms(prec ) = 0.10499E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5717 8.1530 4.7295 2.5771 2.5771 1.5505 1.5505 1.3501 1.1554 1.1554 1.1533 1.1533 0.8686 0.8686 0.7494 0.7494 0.7535 0.7535 0.3781 0.4562 0.4562 0.7672 0.6715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15066.35091494 -Hartree energ DENC = -21424.90837363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36339120 PAW double counting = 18941.85116271 -18797.38020117 entropy T*S EENTRO = 0.05116963 eigenvalues EBANDS = -2131.85552993 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28576065 eV energy without entropy = -383.33693028 energy(sigma->0) = -383.30281719 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2593144E-03 (-0.7866136E-06) number of electron 183.9999955 magnetization augmentation part 6.1419524 magnetization Broyden mixing: rms(total) = 0.58802E-03 rms(broyden)= 0.58773E-03 rms(prec ) = 0.65163E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5976 8.3916 5.0560 2.6905 2.6905 1.5694 1.5694 1.6310 1.2974 1.1132 1.1132 1.0277 1.0277 0.7494 0.7494 0.8942 0.7883 0.7883 0.8222 0.8222 0.3781 0.4562 0.4562 0.6622 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15066.35091494 -Hartree energ DENC = -21424.92688531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36300829 PAW double counting = 18941.92312486 -18797.45236261 entropy T*S EENTRO = 0.05119162 eigenvalues EBANDS = -2131.83671736 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28601996 eV energy without entropy = -383.33721159 energy(sigma->0) = -383.30308384 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1347511E-03 (-0.5764303E-06) number of electron 183.9999955 magnetization augmentation part 6.1419576 magnetization Broyden mixing: rms(total) = 0.23270E-03 rms(broyden)= 0.23083E-03 rms(prec ) = 0.27659E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6190 8.3969 5.4460 2.8785 2.5529 1.5775 1.5775 1.6183 1.6183 1.2657 1.2657 1.1217 1.1217 0.7503 0.7503 0.8634 0.8634 0.7810 0.7810 0.3781 0.4562 0.4562 0.8350 0.8350 0.6642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15066.35091494 -Hartree energ DENC = -21424.94121503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36299177 PAW double counting = 18941.81719012 -18797.34648544 entropy T*S EENTRO = 0.05120082 eigenvalues EBANDS = -2131.82245748 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28615471 eV energy without entropy = -383.33735554 energy(sigma->0) = -383.30322166 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1001782E-03 (-0.3694368E-06) number of electron 183.9999955 magnetization augmentation part 6.1419181 magnetization Broyden mixing: rms(total) = 0.29181E-03 rms(broyden)= 0.29114E-03 rms(prec ) = 0.32644E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6441 8.5256 5.8061 3.2043 2.5776 2.0047 2.0047 1.5038 1.5038 1.1452 1.1452 1.1064 1.1064 0.9825 0.9825 0.7501 0.7501 0.8000 0.8000 0.8178 0.8178 0.3781 0.4562 0.4562 0.8139 0.6633 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15066.35091494 -Hartree energ DENC = -21424.95726770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36335568 PAW double counting = 18942.10287015 -18797.63232161 entropy T*S EENTRO = 0.05120138 eigenvalues EBANDS = -2131.80671333 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28625489 eV energy without entropy = -383.33745628 energy(sigma->0) = -383.30332202 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.4902793E-04 (-0.1871064E-06) number of electron 183.9999955 magnetization augmentation part 6.1419128 magnetization Broyden mixing: rms(total) = 0.26310E-03 rms(broyden)= 0.26308E-03 rms(prec ) = 0.28650E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6583 8.5893 5.9805 3.3353 2.4360 2.4360 1.6125 1.6125 1.6800 1.2771 1.2771 1.3560 1.1246 1.1246 0.7501 0.7501 0.3781 0.4562 0.4562 0.8645 0.8645 0.7798 0.7798 0.8565 0.8375 0.8375 0.6635 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15066.35091494 -Hartree energ DENC = -21424.96373763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36322524 PAW double counting = 18942.02523135 -18797.55470356 entropy T*S EENTRO = 0.05119887 eigenvalues EBANDS = -2131.80013874 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28630392 eV energy without entropy = -383.33750280 energy(sigma->0) = -383.30337021 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2192058E-04 (-0.1438995E-06) number of electron 183.9999955 magnetization augmentation part 6.1419216 magnetization Broyden mixing: rms(total) = 0.16032E-03 rms(broyden)= 0.15910E-03 rms(prec ) = 0.18296E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6698 8.6314 6.3038 3.6306 2.5952 2.5952 1.5795 1.5795 1.4366 1.4366 1.4098 1.4098 0.3781 0.4562 0.4562 1.0136 1.0136 1.0023 1.0023 0.7503 0.7503 0.8574 0.8574 0.7849 0.7849 0.8871 0.8179 0.6633 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15066.35091494 -Hartree energ DENC = -21424.96887788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36312191 PAW double counting = 18941.82500678 -18797.35443676 entropy T*S EENTRO = 0.05118977 eigenvalues EBANDS = -2131.79495020 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28632584 eV energy without entropy = -383.33751562 energy(sigma->0) = -383.30338910 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1341690E-04 (-0.6148455E-07) number of electron 183.9999955 magnetization augmentation part 6.1419301 magnetization Broyden mixing: rms(total) = 0.70313E-04 rms(broyden)= 0.70237E-04 rms(prec ) = 0.83093E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6861 8.7335 6.4357 4.0092 2.6761 2.5159 1.6083 1.6083 1.4650 1.4650 1.5615 1.0938 1.0938 1.1786 1.1786 1.0858 1.0858 0.7502 0.7502 0.3781 0.4562 0.4562 0.8533 0.8533 0.7860 0.7860 0.8419 0.8419 0.6634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15066.35091494 -Hartree energ DENC = -21424.97307237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36312739 PAW double counting = 18941.73982741 -18797.26924472 entropy T*S EENTRO = 0.05119615 eigenvalues EBANDS = -2131.79079364 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28633926 eV energy without entropy = -383.33753541 energy(sigma->0) = -383.30340464 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.8069774E-05 (-0.3985338E-07) number of electron 183.9999955 magnetization augmentation part 6.1419301 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15066.35091494 -Hartree energ DENC = -21424.97687083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36315338 PAW double counting = 18941.77152930 -18797.30093184 entropy T*S EENTRO = 0.05120286 eigenvalues EBANDS = -2131.78705073 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28634733 eV energy without entropy = -383.33755019 energy(sigma->0) = -383.30341495 -------------------------------------------------------------------------------------------------------- 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 -57.5560 2 -57.4026 3 -57.9483 4 -57.6605 5 -57.5390 6 -58.0615 7 -93.0316 8 -93.4969 9 -93.0037 10 -92.7544 11 -92.7699 12 -93.1600 13 -93.6036 14 -93.1265 15 -92.8218 16 -92.7658 17 -79.3432 18 -79.6673 19 -80.4082 20 -80.2208 21 -79.5729 22 -79.8080 23 -80.5289 24 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-64.17050 -0.32167 0.08724 -1.76038 augment 10.86983 10.15237 10.03065 -0.32727 1.40945 0.00509 Kinetic 2746.90711 2741.95159 2722.84492 -3.48001 19.46497 7.29673 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -8.1261777 -11.0831131 -11.9607128 1.3804114 0.0363767 1.5536459 in kB -1.4466197 -1.9730125 -2.1292425 0.2457404 0.0064758 0.2765796 external PRESSURE = -1.8496249 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 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-.327E-12 0.242E-12 0.398E-12 -.352E+02 0.557E+02 0.324E+02 -.137E-02 0.101E-02 0.659E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.55526 10.52561 4.97262 -0.020281 0.003270 -0.009780 8.11465 7.92054 4.24277 -0.001636 -0.000216 -0.003273 4.20891 9.10094 3.49227 0.002827 0.006041 0.000016 19.31277 12.81156 7.21701 -0.028210 -0.129337 0.004921 16.46601 11.65317 7.35065 0.062798 -0.005853 0.007880 17.75290 15.53217 7.21474 0.017958 -0.009338 -0.003583 8.17115 9.78445 4.34411 -0.024572 0.007250 0.002806 5.15500 10.69563 3.75940 -0.019532 0.008998 -0.016059 10.90790 10.77214 5.48256 0.020468 -0.040962 0.000244 13.54095 9.46981 5.43517 -0.139000 -0.185341 -0.127175 11.33794 8.41569 7.36158 0.031762 0.093560 -0.062767 18.13323 11.53503 6.53620 -0.073496 -0.069442 -0.045078 19.18768 14.53475 6.53945 0.048362 -0.053300 0.012904 18.97962 8.45488 6.44364 0.027697 0.056774 0.062751 17.02832 6.43184 5.38634 0.045061 0.031580 0.053954 16.87507 7.35010 8.31391 0.044709 0.013512 0.059961 8.54965 10.44126 2.87478 -0.006942 -0.015518 -0.008436 9.36212 10.19869 5.41117 -0.028533 0.032211 0.019290 5.88835 11.21689 2.34557 0.001673 -0.002118 0.017451 4.09266 11.91578 4.16652 0.008018 -0.010058 -0.000478 17.96880 11.69122 4.89139 -0.005364 0.015182 0.083798 18.68200 10.01725 6.86020 0.093337 0.047932 0.022288 19.05040 14.30799 4.88508 0.015102 0.034421 0.001183 20.61201 15.36226 6.77425 0.037355 0.104785 -0.031284 11.93186 9.49413 6.10398 -0.006113 0.001961 -0.047299 10.46881 9.18120 8.64330 0.016802 -0.020845 -0.049428 14.05500 11.12125 5.42862 -0.069762 -0.215866 0.003870 17.61533 7.41908 6.71914 -0.005884 -0.039719 -0.120387 17.93903 7.72663 9.61235 0.029307 0.011779 0.025654 18.07580 5.17596 4.82295 -0.014998 0.022974 0.009526 6.20712 9.95352 5.84997 0.002078 0.001322 -0.002880 6.79210 11.54201 5.33502 0.005662 -0.004320 -0.005503 7.78566 10.84947 2.41611 -0.002638 0.000077 -0.009226 7.95932 7.45997 5.22994 -0.002389 0.001365 -0.002005 9.06623 7.54041 3.84081 -0.000829 -0.003495 0.002182 7.31150 7.58064 3.57127 -0.001339 -0.010167 0.000688 3.41320 9.22509 2.74173 0.000837 0.000671 -0.001551 3.74253 8.74733 4.42547 -0.001260 0.002357 -0.000469 4.88022 8.30358 3.13894 -0.002374 0.000757 -0.000746 5.33241 11.67497 1.69604 -0.012893 0.007772 -0.005021 3.24156 11.66606 4.55626 -0.009322 -0.009336 0.007171 11.40261 11.16695 4.13494 -0.062704 -0.007771 0.006308 10.88642 11.94749 6.40576 0.002701 -0.034446 -0.025645 14.31137 8.47429 6.26321 -0.002769 0.139401 -0.100103 13.63397 9.05844 3.99092 -0.086173 -0.033854 0.161396 10.39737 7.43390 6.75336 -0.026978 -0.038726 0.039234 12.53380 7.74157 7.94219 -0.025839 -0.002288 0.001932 9.52192 9.51417 8.47102 0.028078 -0.001898 0.018550 10.95205 9.79382 9.29794 -0.024015 -0.020140 -0.026565 14.86994 11.33577 4.85143 -0.023157 0.174955 0.057134 14.13669 11.54888 6.35197 0.053130 0.119445 -0.211449 19.13684 12.82080 8.30620 0.165697 0.060025 0.025940 20.33389 12.43733 7.03537 0.079191 0.108001 0.070151 18.35109 12.51933 4.52994 -0.042309 -0.015935 0.046167 16.46331 11.49793 8.44330 0.092870 0.032843 -0.166188 15.91861 10.82475 6.87481 -0.174867 0.120899 0.266124 15.96890 12.61215 7.11435 0.018020 -0.196687 0.073077 17.73099 16.54055 6.77323 -0.001617 0.003573 -0.002735 17.81429 15.64471 8.30853 0.008318 -0.002439 0.001417 16.78953 15.05163 6.98714 0.011231 -0.009190 -0.005847 19.29016 15.05529 4.31479 -0.003564 0.006906 -0.027664 20.61901 16.05751 7.44845 0.019710 0.044637 0.013121 19.32102 8.36159 4.99240 0.005823 -0.029450 -0.022927 20.15503 8.05437 7.26830 0.013562 -0.046507 -0.012309 15.77718 5.79377 5.88249 -0.014139 -0.009280 -0.001757 16.78433 7.29246 4.19524 -0.002623 0.001372 -0.003722 15.76420 8.33914 8.42127 -0.007305 0.002135 0.003982 16.35963 5.96219 8.48986 -0.000061 -0.017285 -0.001377 18.12640 8.70017 9.84400 0.004662 -0.076290 -0.008495 18.74733 7.14269 9.81692 -0.025946 0.048296 -0.004938 18.81684 5.40014 4.16296 -0.001642 0.004547 -0.010811 18.36459 4.42132 5.44157 -0.011731 -0.006174 0.001890 ----------------------------------------------------------------------------------- total drift: -0.036153 -0.015520 -0.010783 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.2863473279 eV energy without entropy= -383.3375501884 energy(sigma->0) = -383.30341495 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.492 0.013 2.177 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.192 4 0.672 1.500 0.013 2.186 5 0.673 1.508 0.017 2.198 6 0.671 1.504 0.017 2.192 7 0.667 0.961 0.334 1.962 8 0.672 0.958 0.317 1.948 9 0.678 0.959 0.266 1.903 10 0.680 0.983 0.236 1.899 11 0.679 0.979 0.233 1.892 12 0.667 0.967 0.339 1.973 13 0.672 0.962 0.320 1.954 14 0.674 0.966 0.275 1.915 15 0.679 0.979 0.234 1.892 16 0.680 0.981 0.237 1.898 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.213 19 1.241 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.947 0.010 4.200 22 1.234 2.979 0.004 4.217 23 1.242 2.952 0.010 4.204 24 1.245 2.945 0.011 4.201 25 0.974 2.193 0.006 3.173 26 0.963 2.232 0.014 3.210 27 0.972 2.223 0.015 3.210 28 0.975 2.194 0.006 3.175 29 0.961 2.240 0.014 3.215 30 0.964 2.232 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.150 0.001 0.000 0.151 45 0.150 0.001 0.000 0.151 46 0.152 0.001 0.000 0.153 47 0.151 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.161 0.002 0.000 0.163 56 0.161 0.002 0.000 0.163 57 0.161 0.002 0.000 0.163 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.153 64 0.153 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.11 55.77 3.03 91.91 total amount of memory used by VASP MPI-rank0 563014. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7982. 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): 676.320 User time (sec): 601.030 System time (sec): 75.291 Elapsed time (sec): 678.577 Maximum memory used (kb): 1305608. Average memory used (kb): N/A Minor page faults: 304941 Major page faults: 0 Voluntary context switches: 11962