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 00:28:48 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 0.357 0.541 0.423- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.369 0.432 0.569- 35 1.10 34 1.10 36 1.10 7 1.87 3 0.461 0.525 0.412- 39 1.10 38 1.10 37 1.10 8 1.87 4 0.585 0.342 0.309- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.521 0.384 0.463- 55 1.10 57 1.10 56 1.10 12 1.86 6 0.508 0.242 0.268- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.338 0.508 0.534- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.412 0.583 0.418- 20 1.66 19 1.68 1 1.86 3 1.87 9 0.232 0.491 0.556- 43 1.49 42 1.49 18 1.64 25 1.75 10 0.177 0.408 0.680- 44 1.49 45 1.49 27 1.73 25 1.75 11 0.228 0.342 0.524- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.581 0.376 0.426- 22 1.65 21 1.66 5 1.86 4 1.88 13 0.569 0.253 0.291- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.647 0.496 0.460- 64 1.49 63 1.49 22 1.65 28 1.73 15 0.638 0.604 0.597- 66 1.49 65 1.49 30 1.73 28 1.76 16 0.608 0.630 0.408- 68 1.49 67 1.50 29 1.72 28 1.75 17 0.341 0.568 0.609- 33 0.98 7 1.65 18 0.285 0.486 0.526- 9 1.64 7 1.65 19 0.413 0.627 0.514- 40 0.97 8 1.68 20 0.412 0.634 0.331- 41 0.97 8 1.66 21 0.609 0.327 0.494- 54 0.98 12 1.66 22 0.603 0.451 0.431- 14 1.65 12 1.65 23 0.585 0.214 0.386- 61 0.97 13 1.68 24 0.599 0.216 0.211- 62 0.97 13 1.67 25 0.213 0.412 0.588- 9 1.75 10 1.75 11 1.76 26 0.230 0.355 0.410- 48 1.02 49 1.02 11 1.72 27 0.129 0.456 0.673- 50 1.02 51 1.02 10 1.73 28 0.631 0.577 0.487- 14 1.73 16 1.75 15 1.76 29 0.619 0.611 0.298- 69 1.02 70 1.02 16 1.72 30 0.691 0.624 0.633- 72 1.01 71 1.01 15 1.73 31 0.356 0.500 0.373- 1 1.10 32 0.332 0.578 0.401- 1 1.10 33 0.365 0.600 0.596- 17 0.98 34 0.366 0.391 0.521- 2 1.10 35 0.357 0.414 0.634- 2 1.10 36 0.405 0.443 0.577- 2 1.10 37 0.493 0.553 0.412- 3 1.10 38 0.459 0.495 0.351- 3 1.10 39 0.462 0.491 0.470- 3 1.10 40 0.439 0.656 0.524- 19 0.97 41 0.441 0.642 0.302- 20 0.97 42 0.227 0.537 0.634- 9 1.49 43 0.207 0.518 0.479- 9 1.49 44 0.164 0.336 0.688- 10 1.49 45 0.200 0.432 0.762- 10 1.49 46 0.274 0.321 0.549- 11 1.49 47 0.195 0.289 0.544- 11 1.49 48 0.256 0.379 0.382- 26 1.02 49 0.201 0.366 0.376- 26 1.02 50 0.129 0.504 0.696- 27 1.02 51 0.106 0.451 0.623- 27 1.02 52 0.566 0.374 0.263- 4 1.10 53 0.621 0.347 0.290- 4 1.10 54 0.608 0.279 0.477- 21 0.98 55 0.502 0.417 0.418- 5 1.10 56 0.520 0.406 0.530- 5 1.10 57 0.505 0.335 0.465- 5 1.10 58 0.499 0.189 0.263- 6 1.10 59 0.499 0.267 0.204- 6 1.10 60 0.488 0.265 0.320- 6 1.10 61 0.587 0.166 0.383- 23 0.97 62 0.586 0.212 0.153- 24 0.97 63 0.669 0.467 0.540- 14 1.49 64 0.679 0.495 0.383- 14 1.49 65 0.610 0.666 0.604- 15 1.49 66 0.622 0.551 0.659- 15 1.49 67 0.558 0.629 0.416- 16 1.50 68 0.624 0.699 0.426- 16 1.49 69 0.602 0.572 0.268- 29 1.02 70 0.650 0.615 0.274- 29 1.02 71 0.712 0.587 0.651- 30 1.01 72 0.708 0.663 0.606- 30 1.01 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) 0.356641450 0.540603050 0.422716550 0.369242250 0.431631480 0.569153660 0.460787400 0.525465270 0.412176980 0.585318520 0.342068860 0.309190550 0.521432420 0.384022400 0.462870800 0.508470430 0.242363120 0.267629820 0.337603800 0.507596320 0.533749190 0.411805840 0.582895310 0.418458900 0.232341640 0.491227490 0.556408400 0.176674370 0.408162810 0.679725370 0.228313400 0.342483720 0.523891190 0.580559260 0.375579240 0.426198880 0.569367100 0.253001190 0.291255020 0.646931850 0.495505780 0.459796000 0.637807600 0.604179340 0.597201470 0.607531780 0.630201480 0.407704510 0.340846520 0.567855070 0.609004860 0.284632650 0.485625870 0.525819360 0.413489770 0.627115020 0.513626820 0.412180650 0.633662470 0.330667620 0.609210070 0.326534320 0.494185230 0.603166230 0.450643660 0.431143430 0.584657390 0.214339570 0.385523180 0.599090790 0.215971250 0.211366410 0.212710420 0.412490260 0.587863270 0.229518770 0.354892190 0.410302770 0.129156500 0.456495960 0.672530930 0.631400830 0.576542990 0.486855680 0.618515420 0.611167490 0.298042480 0.690778000 0.623986270 0.633446650 0.356195830 0.500172220 0.372670750 0.331708470 0.577752750 0.400702480 0.364637550 0.600016070 0.595954280 0.365917370 0.390630640 0.520658060 0.356568010 0.413569610 0.633652710 0.404958380 0.442604950 0.577438890 0.492702070 0.552787760 0.411508000 0.459457650 0.494663860 0.351346420 0.461776120 0.491304460 0.469561900 0.438728790 0.656452450 0.523880080 0.440546710 0.642436590 0.301971410 0.226570610 0.536871040 0.634428150 0.206832090 0.517777620 0.478706830 0.163784830 0.336455920 0.687847620 0.199712220 0.432499600 0.761606160 0.274230300 0.320802730 0.548817050 0.195177930 0.289080420 0.544200380 0.255963490 0.378863140 0.382362070 0.201047700 0.365532500 0.376301590 0.128971950 0.504093730 0.696305920 0.106492030 0.450541130 0.622762560 0.565903760 0.373823660 0.263213100 0.620647630 0.347198790 0.289581330 0.607621980 0.279420930 0.476693810 0.502407290 0.416860300 0.418281670 0.520086570 0.405748700 0.530189150 0.504523620 0.335293850 0.465194510 0.499141630 0.189261120 0.262981730 0.499229610 0.266529890 0.204257800 0.488048740 0.265269420 0.320369000 0.587325060 0.165999950 0.383279720 0.585884180 0.211961820 0.152658530 0.668933090 0.466703590 0.540483540 0.678642470 0.495087920 0.383178450 0.610383980 0.666353960 0.603956580 0.621533540 0.551223370 0.659113390 0.557772360 0.629356550 0.415540670 0.624467930 0.699039870 0.426026630 0.602239330 0.572399410 0.268204560 0.650275540 0.614503300 0.273929600 0.712012350 0.586863890 0.651379730 0.707588100 0.663007590 0.606383520 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) 0.35664145 0.54060305 0.42271655 0.36924225 0.43163148 0.56915366 0.46078740 0.52546527 0.41217698 0.58531852 0.34206886 0.30919055 0.52143242 0.38402240 0.46287080 0.50847043 0.24236312 0.26762982 0.33760380 0.50759632 0.53374919 0.41180584 0.58289531 0.41845890 0.23234164 0.49122749 0.55640840 0.17667437 0.40816281 0.67972537 0.22831340 0.34248372 0.52389119 0.58055926 0.37557924 0.42619888 0.56936710 0.25300119 0.29125502 0.64693185 0.49550578 0.45979600 0.63780760 0.60417934 0.59720147 0.60753178 0.63020148 0.40770451 0.34084652 0.56785507 0.60900486 0.28463265 0.48562587 0.52581936 0.41348977 0.62711502 0.51362682 0.41218065 0.63366247 0.33066762 0.60921007 0.32653432 0.49418523 0.60316623 0.45064366 0.43114343 0.58465739 0.21433957 0.38552318 0.59909079 0.21597125 0.21136641 0.21271042 0.41249026 0.58786327 0.22951877 0.35489219 0.41030277 0.12915650 0.45649596 0.67253093 0.63140083 0.57654299 0.48685568 0.61851542 0.61116749 0.29804248 0.69077800 0.62398627 0.63344665 0.35619583 0.50017222 0.37267075 0.33170847 0.57775275 0.40070248 0.36463755 0.60001607 0.59595428 0.36591737 0.39063064 0.52065806 0.35656801 0.41356961 0.63365271 0.40495838 0.44260495 0.57743889 0.49270207 0.55278776 0.41150800 0.45945765 0.49466386 0.35134642 0.46177612 0.49130446 0.46956190 0.43872879 0.65645245 0.52388008 0.44054671 0.64243659 0.30197141 0.22657061 0.53687104 0.63442815 0.20683209 0.51777762 0.47870683 0.16378483 0.33645592 0.68784762 0.19971222 0.43249960 0.76160616 0.27423030 0.32080273 0.54881705 0.19517793 0.28908042 0.54420038 0.25596349 0.37886314 0.38236207 0.20104770 0.36553250 0.37630159 0.12897195 0.50409373 0.69630592 0.10649203 0.45054113 0.62276256 0.56590376 0.37382366 0.26321310 0.62064763 0.34719879 0.28958133 0.60762198 0.27942093 0.47669381 0.50240729 0.41686030 0.41828167 0.52008657 0.40574870 0.53018915 0.50452362 0.33529385 0.46519451 0.49914163 0.18926112 0.26298173 0.49922961 0.26652989 0.20425780 0.48804874 0.26526942 0.32036900 0.58732506 0.16599995 0.38327972 0.58588418 0.21196182 0.15265853 0.66893309 0.46670359 0.54048354 0.67864247 0.49508792 0.38317845 0.61038398 0.66635396 0.60395658 0.62153354 0.55122337 0.65911339 0.55777236 0.62935655 0.41554067 0.62446793 0.69903987 0.42602663 0.60223933 0.57239941 0.26820456 0.65027554 0.61450330 0.27392960 0.71201235 0.58686389 0.65137973 0.70758810 0.66300759 0.60638352 position of ions in cartesian coordinates (Angst): 10.69924350 10.81206100 6.34074825 11.07726750 8.63262960 8.53730490 13.82362200 10.50930540 6.18265470 17.55955560 6.84137720 4.63785825 15.64297260 7.68044800 6.94306200 15.25411290 4.84726240 4.01444730 10.12811400 10.15192640 8.00623785 12.35417520 11.65790620 6.27688350 6.97024920 9.82454980 8.34612600 5.30023110 8.16325620 10.19588055 6.84940200 6.84967440 7.85836785 17.41677780 7.51158480 6.39298320 17.08101300 5.06002380 4.36882530 19.40795550 9.91011560 6.89694000 19.13422800 12.08358680 8.95802205 18.22595340 12.60402960 6.11556765 10.22539560 11.35710140 9.13507290 8.53897950 9.71251740 7.88729040 12.40469310 12.54230040 7.70440230 12.36541950 12.67324940 4.96001430 18.27630210 6.53068640 7.41277845 18.09498690 9.01287320 6.46715145 17.53972170 4.28679140 5.78284770 17.97272370 4.31942500 3.17049615 6.38131260 8.24980520 8.81794905 6.88556310 7.09784380 6.15454155 3.87469500 9.12991920 10.08796395 18.94202490 11.53085980 7.30283520 18.55546260 12.22334980 4.47063720 20.72334000 12.47972540 9.50169975 10.68587490 10.00344440 5.59006125 9.95125410 11.55505500 6.01053720 10.93912650 12.00032140 8.93931420 10.97752110 7.81261280 7.80987090 10.69704030 8.27139220 9.50479065 12.14875140 8.85209900 8.66158335 14.78106210 11.05575520 6.17262000 13.78372950 9.89327720 5.27019630 13.85328360 9.82608920 7.04342850 13.16186370 13.12904900 7.85820120 13.21640130 12.84873180 4.52957115 6.79711830 10.73742080 9.51642225 6.20496270 10.35555240 7.18060245 4.91354490 6.72911840 10.31771430 5.99136660 8.64999200 11.42409240 8.22690900 6.41605460 8.23225575 5.85533790 5.78160840 8.16300570 7.67890470 7.57726280 5.73543105 6.03143100 7.31065000 5.64452385 3.86915850 10.08187460 10.44458880 3.19476090 9.01082260 9.34143840 16.97711280 7.47647320 3.94819650 18.61942890 6.94397580 4.34371995 18.22865940 5.58841860 7.15040715 15.07221870 8.33720600 6.27422505 15.60259710 8.11497400 7.95283725 15.13570860 6.70587700 6.97791765 14.97424890 3.78522240 3.94472595 14.97688830 5.33059780 3.06386700 14.64146220 5.30538840 4.80553500 17.61975180 3.31999900 5.74919580 17.57652540 4.23923640 2.28987795 20.06799270 9.33407180 8.10725310 20.35927410 9.90175840 5.74767675 18.31151940 13.32707920 9.05934870 18.64600620 11.02446740 9.88670085 16.73317080 12.58713100 6.23311005 18.73403790 13.98079740 6.39039945 18.06717990 11.44798820 4.02306840 19.50826620 12.29006600 4.10894400 21.36037050 11.73727780 9.77069595 21.22764300 13.26015180 9.09575280 -------------------------------------------------------------------------------------------------------- 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 1508458. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7980. 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 2385 Maximum index for augmentation-charges 4247 (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 : 306 total energy-change (2. order) : 0.1619661E+04 (-0.4228332E+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 = 15067.09631291 -Hartree energ DENC = -20584.65239280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85539386 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01126188 eigenvalues EBANDS = -932.49965888 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1619.66086916 eV energy without entropy = 1619.64960728 energy(sigma->0) = 1619.65711520 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1319511E+04 (-0.1241498E+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 = 15067.09631291 -Hartree energ DENC = -20584.65239280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85539386 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04001039 eigenvalues EBANDS = -2252.03966357 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 300.14961297 eV energy without entropy = 300.10960259 energy(sigma->0) = 300.13627618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) :-0.6584986E+03 (-0.6549543E+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 = 15067.09631291 -Hartree energ DENC = -20584.65239280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85539386 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01610952 eigenvalues EBANDS = -2910.51431745 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -358.34894177 eV energy without entropy = -358.36505129 energy(sigma->0) = -358.35431161 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.7499422E+02 (-0.7471698E+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 = 15067.09631291 -Hartree energ DENC = -20584.65239280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85539386 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03036043 eigenvalues EBANDS = -2985.52278404 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.34315744 eV energy without entropy = -433.37351788 energy(sigma->0) = -433.35327759 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1666127E+01 (-0.1663424E+01) number of electron 183.9999949 magnetization augmentation part 8.2915496 magnetization Broyden mixing: rms(total) = 0.42647E+01 rms(broyden)= 0.42621E+01 rms(prec ) = 0.44247E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15067.09631291 -Hartree energ DENC = -20584.65239280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85539386 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03056091 eigenvalues EBANDS = -2987.18911120 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.00928413 eV energy without entropy = -435.03984504 energy(sigma->0) = -435.01947110 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.4599846E+02 (-0.1496793E+02) number of electron 183.9999954 magnetization augmentation part 6.3968963 magnetization Broyden mixing: rms(total) = 0.20833E+01 rms(broyden)= 0.20825E+01 rms(prec ) = 0.21212E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1507 1.1507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15067.09631291 -Hartree energ DENC = -21010.81055546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.17462190 PAW double counting = 10129.22798030 -9983.74307777 entropy T*S EENTRO = 0.04133006 eigenvalues EBANDS = -2535.23914555 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.01082802 eV energy without entropy = -389.05215808 energy(sigma->0) = -389.02460470 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3502324E+01 (-0.1249822E+01) number of electron 183.9999954 magnetization augmentation part 6.1029300 magnetization Broyden mixing: rms(total) = 0.10408E+01 rms(broyden)= 0.10406E+01 rms(prec ) = 0.10658E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2897 1.2897 1.2897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15067.09631291 -Hartree energ DENC = -21151.09751525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.39244906 PAW double counting = 15043.60289824 -14898.84009056 entropy T*S EENTRO = 0.04116310 eigenvalues EBANDS = -2398.94542750 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.50850440 eV energy without entropy = -385.54966749 energy(sigma->0) = -385.52222543 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1434722E+01 (-0.2384185E+00) number of electron 183.9999953 magnetization augmentation part 6.1987843 magnetization Broyden mixing: rms(total) = 0.42854E+00 rms(broyden)= 0.42848E+00 rms(prec ) = 0.44689E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4758 2.2753 1.0760 1.0760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15067.09631291 -Hartree energ DENC = -21221.67774672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.37760379 PAW double counting = 17276.58615229 -17132.03597347 entropy T*S EENTRO = 0.02581047 eigenvalues EBANDS = -2330.68764699 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.07378213 eV energy without entropy = -384.09959260 energy(sigma->0) = -384.08238562 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.5565008E+00 (-0.7167469E-01) number of electron 183.9999954 magnetization augmentation part 6.1689016 magnetization Broyden mixing: rms(total) = 0.11860E+00 rms(broyden)= 0.11839E+00 rms(prec ) = 0.13963E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3431 2.2891 1.1351 0.9741 0.9741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15067.09631291 -Hartree energ DENC = -21302.36972635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.56572075 PAW double counting = 18956.45835599 -18812.21117195 entropy T*S EENTRO = 0.03215465 eigenvalues EBANDS = -2253.33063298 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51728138 eV energy without entropy = -383.54943604 energy(sigma->0) = -383.52799960 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.4356699E-01 (-0.5636357E-01) number of electron 183.9999953 magnetization augmentation part 6.1607651 magnetization Broyden mixing: rms(total) = 0.78752E-01 rms(broyden)= 0.78596E-01 rms(prec ) = 0.94606E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2528 2.2627 1.3378 1.0169 1.0169 0.6298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15067.09631291 -Hartree energ DENC = -21319.09522656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.03385725 PAW double counting = 19014.75607731 -18870.47171388 entropy T*S EENTRO = 0.02329881 eigenvalues EBANDS = -2237.05802583 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47371439 eV energy without entropy = -383.49701320 energy(sigma->0) = -383.48148066 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.2523748E-01 (-0.3181216E-02) number of electron 183.9999953 magnetization augmentation part 6.1565804 magnetization Broyden mixing: rms(total) = 0.62173E-01 rms(broyden)= 0.62141E-01 rms(prec ) = 0.76779E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2939 2.1102 1.8208 1.0666 1.0666 0.8497 0.8497 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15067.09631291 -Hartree energ DENC = -21331.48786561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.29746372 PAW double counting = 19020.36988611 -18876.03918339 entropy T*S EENTRO = 0.03142151 eigenvalues EBANDS = -2224.95821775 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44847691 eV energy without entropy = -383.47989842 energy(sigma->0) = -383.45895075 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) : 0.2193224E-01 (-0.9781854E-02) number of electron 183.9999953 magnetization augmentation part 6.1555359 magnetization Broyden mixing: rms(total) = 0.70366E-01 rms(broyden)= 0.70163E-01 rms(prec ) = 0.81416E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1983 2.1970 1.6541 1.2188 1.2188 0.9280 0.7747 0.3969 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15067.09631291 -Hartree energ DENC = -21349.46663128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.62947638 PAW double counting = 19003.53709814 -18859.14674457 entropy T*S EENTRO = 0.04001624 eigenvalues EBANDS = -2207.35777808 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42654467 eV energy without entropy = -383.46656091 energy(sigma->0) = -383.43988341 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.9971882E-02 (-0.6114307E-02) number of electron 183.9999953 magnetization augmentation part 6.1535380 magnetization Broyden mixing: rms(total) = 0.34198E-01 rms(broyden)= 0.34012E-01 rms(prec ) = 0.44794E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2315 2.4425 2.4425 1.1203 1.1203 0.8110 0.8110 0.6866 0.4176 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15067.09631291 -Hartree energ DENC = -21355.07098694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.73946199 PAW double counting = 19009.35026178 -18864.94968077 entropy T*S EENTRO = 0.03866693 eigenvalues EBANDS = -2201.86231429 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41657279 eV energy without entropy = -383.45523972 energy(sigma->0) = -383.42946176 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.1275579E-02 (-0.1737689E-02) number of electron 183.9999953 magnetization augmentation part 6.1535800 magnetization Broyden mixing: rms(total) = 0.35210E-01 rms(broyden)= 0.35182E-01 rms(prec ) = 0.42794E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3121 2.8248 2.6347 1.0191 1.0191 1.0985 1.0985 1.0607 0.7110 0.3428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15067.09631291 -Hartree energ DENC = -21367.72486260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.93370056 PAW double counting = 18984.62743124 -18840.18728210 entropy T*S EENTRO = 0.03840098 eigenvalues EBANDS = -2189.44070379 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41529721 eV energy without entropy = -383.45369818 energy(sigma->0) = -383.42809753 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.3949016E-02 (-0.1882827E-02) number of electron 183.9999953 magnetization augmentation part 6.1515575 magnetization Broyden mixing: rms(total) = 0.20286E-01 rms(broyden)= 0.20189E-01 rms(prec ) = 0.26867E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3065 3.0380 2.6264 1.2716 1.2716 1.0568 1.0568 0.8966 0.8966 0.6022 0.3485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15067.09631291 -Hartree energ DENC = -21379.78914070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11303973 PAW double counting = 18972.43474876 -18827.97838513 entropy T*S EENTRO = 0.04023683 eigenvalues EBANDS = -2177.57776422 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41924622 eV energy without entropy = -383.45948306 energy(sigma->0) = -383.43265850 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1148145E-01 (-0.7604510E-03) number of electron 183.9999954 magnetization augmentation part 6.1492014 magnetization Broyden mixing: rms(total) = 0.30480E-01 rms(broyden)= 0.30316E-01 rms(prec ) = 0.35251E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2899 3.5176 2.5180 1.3823 1.3823 0.9231 0.9231 1.0039 1.0039 0.7714 0.3537 0.4098 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15067.09631291 -Hartree energ DENC = -21386.69506666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17189879 PAW double counting = 18957.17637022 -18812.71963374 entropy T*S EENTRO = 0.03759362 eigenvalues EBANDS = -2170.73990840 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43072767 eV energy without entropy = -383.46832129 energy(sigma->0) = -383.44325888 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.4428447E-02 (-0.3274730E-03) number of electron 183.9999953 magnetization augmentation part 6.1496385 magnetization Broyden mixing: rms(total) = 0.11237E-01 rms(broyden)= 0.11167E-01 rms(prec ) = 0.14293E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2988 3.8587 2.4709 1.7785 1.0098 1.0098 1.1541 1.0681 1.0681 0.6571 0.6571 0.5028 0.3506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15067.09631291 -Hartree energ DENC = -21390.96140140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20825153 PAW double counting = 18950.47407501 -18806.01165848 entropy T*S EENTRO = 0.03859242 eigenvalues EBANDS = -2166.52103370 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43515612 eV energy without entropy = -383.47374853 energy(sigma->0) = -383.44802026 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.9070108E-02 (-0.1197326E-03) number of electron 183.9999954 magnetization augmentation part 6.1494130 magnetization Broyden mixing: rms(total) = 0.25620E-01 rms(broyden)= 0.25581E-01 rms(prec ) = 0.29362E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3617 4.1107 2.4829 1.8226 1.8226 0.9196 0.9196 1.1936 1.0399 1.0399 0.9199 0.7013 0.3648 0.3648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15067.09631291 -Hartree energ DENC = -21395.05326073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23371018 PAW double counting = 18947.89034074 -18803.42669622 entropy T*S EENTRO = 0.03768758 eigenvalues EBANDS = -2162.46402628 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44422623 eV energy without entropy = -383.48191380 energy(sigma->0) = -383.45678875 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1001542E-01 (-0.1753354E-03) number of electron 183.9999953 magnetization augmentation part 6.1501541 magnetization Broyden mixing: rms(total) = 0.83943E-02 rms(broyden)= 0.81461E-02 rms(prec ) = 0.95493E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4652 5.6471 2.4718 2.4718 1.4867 1.1909 1.1909 1.0156 1.0156 0.9926 0.8255 0.8255 0.6570 0.3607 0.3607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15067.09631291 -Hartree energ DENC = -21398.69036185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24072555 PAW double counting = 18949.68180454 -18805.21589073 entropy T*S EENTRO = 0.03929813 eigenvalues EBANDS = -2158.84783579 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45424165 eV energy without entropy = -383.49353977 energy(sigma->0) = -383.46734102 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.4942219E-02 (-0.6905666E-04) number of electron 183.9999953 magnetization augmentation part 6.1502401 magnetization Broyden mixing: rms(total) = 0.50010E-02 rms(broyden)= 0.49950E-02 rms(prec ) = 0.57776E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4516 5.8066 2.5669 2.3733 1.3488 1.3488 1.1118 1.1118 0.9068 0.9068 1.0619 0.9245 0.9245 0.6581 0.3613 0.3613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15067.09631291 -Hartree energ DENC = -21401.08349544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25074738 PAW double counting = 18947.35347666 -18802.88534564 entropy T*S EENTRO = 0.03903535 eigenvalues EBANDS = -2156.47162068 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45918386 eV energy without entropy = -383.49821921 energy(sigma->0) = -383.47219565 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.3670471E-02 (-0.4316520E-04) number of electron 183.9999953 magnetization augmentation part 6.1497103 magnetization Broyden mixing: rms(total) = 0.23870E-02 rms(broyden)= 0.23728E-02 rms(prec ) = 0.31233E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5062 6.3507 3.0043 2.3850 1.4867 1.4867 1.1201 1.1201 1.2298 0.8976 0.8976 0.9615 0.9615 0.8125 0.6618 0.3613 0.3613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15067.09631291 -Hartree energ DENC = -21401.63754436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24939580 PAW double counting = 18948.51990926 -18804.05201814 entropy T*S EENTRO = 0.03877268 eigenvalues EBANDS = -2155.91938808 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46285434 eV energy without entropy = -383.50162702 energy(sigma->0) = -383.47577856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.4381392E-02 (-0.2156665E-04) number of electron 183.9999953 magnetization augmentation part 6.1495951 magnetization Broyden mixing: rms(total) = 0.23822E-02 rms(broyden)= 0.23792E-02 rms(prec ) = 0.28018E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5772 7.1082 3.4674 2.3436 1.8714 1.8714 1.0356 1.0356 0.9290 0.9290 1.0910 1.0910 1.0521 0.8002 0.8002 0.6633 0.3613 0.3613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15067.09631291 -Hartree energ DENC = -21402.26346858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24286054 PAW double counting = 18951.62126734 -18807.15373701 entropy T*S EENTRO = 0.03876825 eigenvalues EBANDS = -2155.29094477 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46723573 eV energy without entropy = -383.50600398 energy(sigma->0) = -383.48015848 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.2572794E-02 (-0.1219534E-04) number of electron 183.9999953 magnetization augmentation part 6.1495274 magnetization Broyden mixing: rms(total) = 0.13306E-02 rms(broyden)= 0.13283E-02 rms(prec ) = 0.15492E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6047 7.5102 3.7840 2.1460 2.0174 2.0174 1.0687 1.0687 1.2752 0.9366 0.9366 1.0563 1.0563 0.9022 0.9022 0.8196 0.6647 0.3613 0.3613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15067.09631291 -Hartree energ DENC = -21402.60775979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23949029 PAW double counting = 18952.79046842 -18808.32296232 entropy T*S EENTRO = 0.03884289 eigenvalues EBANDS = -2154.94590652 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46980852 eV energy without entropy = -383.50865141 energy(sigma->0) = -383.48275615 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.1249287E-02 (-0.5476907E-05) number of electron 183.9999953 magnetization augmentation part 6.1495651 magnetization Broyden mixing: rms(total) = 0.78453E-03 rms(broyden)= 0.78311E-03 rms(prec ) = 0.93318E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6607 8.0269 4.1557 2.4444 2.4444 1.6237 1.6237 1.1051 1.1051 0.9238 0.9238 1.0587 1.0587 1.0441 0.9108 0.8598 0.8598 0.6631 0.3613 0.3613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15067.09631291 -Hartree energ DENC = -21402.68942543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23679707 PAW double counting = 18952.91187026 -18808.44413887 entropy T*S EENTRO = 0.03885985 eigenvalues EBANDS = -2154.86303918 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47105781 eV energy without entropy = -383.50991765 energy(sigma->0) = -383.48401109 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 268 total energy-change (2. order) :-0.7559008E-03 (-0.3313985E-05) number of electron 183.9999953 magnetization augmentation part 6.1496576 magnetization Broyden mixing: rms(total) = 0.49206E-03 rms(broyden)= 0.49160E-03 rms(prec ) = 0.59389E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6840 8.2615 4.5425 2.5697 2.5697 1.7462 1.7462 1.0523 1.0523 0.9769 0.9769 1.1299 0.9606 0.9606 0.9810 0.9810 0.8926 0.8926 0.6640 0.3613 0.3613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15067.09631291 -Hartree energ DENC = -21402.70602412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23461142 PAW double counting = 18952.49591395 -18808.02795520 entropy T*S EENTRO = 0.03884204 eigenvalues EBANDS = -2154.84522030 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47181371 eV energy without entropy = -383.51065575 energy(sigma->0) = -383.48476106 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2791549E-03 (-0.1002713E-05) number of electron 183.9999953 magnetization augmentation part 6.1496681 magnetization Broyden mixing: rms(total) = 0.52274E-03 rms(broyden)= 0.52053E-03 rms(prec ) = 0.60680E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7310 8.5506 5.0137 2.6557 2.6557 1.9339 1.9339 1.2122 1.2122 1.0653 1.0653 1.1343 1.1343 0.9332 0.9332 0.8551 0.8551 0.9683 0.8529 0.6639 0.3613 0.3613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15067.09631291 -Hartree energ DENC = -21402.70852634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23444675 PAW double counting = 18952.49687566 -18808.02892865 entropy T*S EENTRO = 0.03888832 eigenvalues EBANDS = -2154.84286710 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47209286 eV energy without entropy = -383.51098118 energy(sigma->0) = -383.48505564 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 204 total energy-change (2. order) :-0.1879786E-03 (-0.8338753E-06) number of electron 183.9999953 magnetization augmentation part 6.1496425 magnetization Broyden mixing: rms(total) = 0.40591E-03 rms(broyden)= 0.40578E-03 rms(prec ) = 0.45396E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7257 8.6122 5.3109 2.8538 2.5883 1.9648 1.9648 1.2589 1.2589 0.9954 0.9954 0.9581 0.9581 1.1598 1.1598 1.1057 0.8715 0.8715 0.8452 0.8452 0.6640 0.3613 0.3613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15067.09631291 -Hartree energ DENC = -21402.70167016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23406111 PAW double counting = 18952.37785071 -18807.90989653 entropy T*S EENTRO = 0.03887577 eigenvalues EBANDS = -2154.84952025 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47228084 eV energy without entropy = -383.51115661 energy(sigma->0) = -383.48523943 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.6027340E-04 (-0.2344220E-06) number of electron 183.9999953 magnetization augmentation part 6.1496419 magnetization Broyden mixing: rms(total) = 0.22509E-03 rms(broyden)= 0.22371E-03 rms(prec ) = 0.24935E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7436 8.6484 5.4171 2.9627 2.6182 2.0135 2.0135 1.6567 1.6567 1.0568 1.0568 1.2361 0.9381 0.9381 1.0192 1.0192 0.9478 0.9478 0.8682 0.8682 0.8339 0.6639 0.3613 0.3613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15067.09631291 -Hartree energ DENC = -21402.70056588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23404914 PAW double counting = 18952.31724008 -18807.84927700 entropy T*S EENTRO = 0.03885381 eigenvalues EBANDS = -2154.85065976 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47234112 eV energy without entropy = -383.51119493 energy(sigma->0) = -383.48529239 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 204 total energy-change (2. order) :-0.5153384E-04 (-0.3106270E-06) number of electron 183.9999953 magnetization augmentation part 6.1496334 magnetization Broyden mixing: rms(total) = 0.20446E-03 rms(broyden)= 0.20392E-03 rms(prec ) = 0.22846E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7383 8.6866 5.6752 3.3331 2.5599 1.9181 1.9181 1.5843 1.5843 1.1975 1.1975 1.0757 1.0757 1.1250 1.1250 0.9356 0.9356 1.0084 0.8604 0.8604 0.8388 0.8388 0.6638 0.3613 0.3613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15067.09631291 -Hartree energ DENC = -21402.70156760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23408828 PAW double counting = 18952.17557480 -18807.70766429 entropy T*S EENTRO = 0.03884583 eigenvalues EBANDS = -2154.84968818 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47239265 eV energy without entropy = -383.51123848 energy(sigma->0) = -383.48534126 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1850801E-04 (-0.1019004E-06) number of electron 183.9999953 magnetization augmentation part 6.1496278 magnetization Broyden mixing: rms(total) = 0.11714E-03 rms(broyden)= 0.11678E-03 rms(prec ) = 0.12847E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7275 8.7274 5.8431 3.4390 2.4797 2.2325 1.7850 1.7850 1.3286 1.3286 1.3408 1.0860 1.0860 0.9331 0.9331 1.0598 1.0598 1.0517 0.8796 0.8796 0.8695 0.8695 0.8029 0.6640 0.3613 0.3613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15067.09631291 -Hartree energ DENC = -21402.70346375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23417043 PAW double counting = 18952.13999616 -18807.67210838 entropy T*S EENTRO = 0.03885560 eigenvalues EBANDS = -2154.84787972 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47241116 eV energy without entropy = -383.51126676 energy(sigma->0) = -383.48536302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.9422620E-05 (-0.4757527E-07) number of electron 183.9999953 magnetization augmentation part 6.1496278 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15067.09631291 -Hartree energ DENC = -21402.70496145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23423710 PAW double counting = 18952.16356747 -18807.69570458 entropy T*S EENTRO = 0.03885519 eigenvalues EBANDS = -2154.84643282 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47242058 eV energy without entropy = -383.51127577 energy(sigma->0) = -383.48537231 -------------------------------------------------------------------------------------------------------- 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 -57.6071 2 -57.5321 3 -57.9116 4 -57.7125 5 -57.5942 6 -58.0419 7 -93.1776 8 -93.4618 9 -93.2759 10 -92.9962 11 -92.9494 12 -93.2430 13 -93.6075 14 -93.3105 15 -93.0416 16 -93.1978 17 -79.4800 18 -79.9092 19 -80.4055 20 -80.1563 21 -79.5568 22 -79.9424 23 -80.5171 24 -80.2949 25 -72.1570 26 -72.3420 27 -72.4852 28 -72.1756 29 -72.6925 30 -72.3689 31 -41.7139 32 -41.6326 33 -43.5299 34 -41.3437 35 -41.2900 36 -41.3731 37 -41.7230 38 -41.7806 39 -41.7039 40 -44.7533 41 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-.262E-04 0.253E-05 0.250E+02 -.349E+02 0.136E+01 -.280E+02 0.349E+02 -.112E+01 0.298E+01 0.122E-01 -.247E+00 -.188E-04 0.178E-05 -.575E-05 -.230E+02 -.647E+02 0.620E+00 0.240E+02 0.675E+02 -.854E-01 -.102E+01 -.285E+01 -.554E+00 -.284E-04 -.275E-04 -.112E-04 0.186E+02 0.329E+02 0.658E+02 -.220E+02 -.381E+02 -.690E+02 0.347E+01 0.536E+01 0.319E+01 -.586E-04 -.351E-04 -.265E-04 -.893E+02 -.246E+02 0.531E+02 0.958E+02 0.252E+02 -.556E+02 -.661E+01 -.549E+00 0.258E+01 0.209E-05 -.372E-05 -.584E-06 -.786E+02 0.419E+02 -.382E+02 0.832E+02 -.472E+02 0.402E+02 -.452E+01 0.528E+01 -.203E+01 -.412E-04 -.272E-04 -.244E-04 -.674E+02 -.732E+02 0.138E+02 0.711E+02 0.789E+02 -.166E+02 -.359E+01 -.564E+01 0.281E+01 -.478E-04 -.331E-04 -.269E-04 ----------------------------------------------------------------------------------------------- -.427E+02 0.224E+02 0.923E+02 -.171E-12 -.995E-13 -.639E-13 0.427E+02 -.224E+02 -.923E+02 -.141E-03 0.157E-02 0.268E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.69924 10.81206 6.34075 0.000093 0.006537 -0.002838 11.07727 8.63263 8.53730 0.005570 0.000188 -0.000316 13.82362 10.50931 6.18265 0.000288 0.037369 -0.000869 17.55956 6.84138 4.63786 0.005685 0.010578 -0.002737 15.64297 7.68045 6.94306 0.023380 -0.048455 -0.016940 15.25411 4.84726 4.01445 0.004070 0.006318 0.001761 10.12811 10.15193 8.00624 -0.059028 -0.023181 -0.002486 12.35418 11.65791 6.27688 -0.039607 0.028627 -0.004527 6.97025 9.82455 8.34613 -0.054697 -0.012123 0.014966 5.30023 8.16326 10.19588 0.000026 0.006738 -0.011790 6.84940 6.84967 7.85837 -0.006156 0.010404 -0.000278 17.41678 7.51158 6.39298 0.027755 -0.065622 0.010591 17.08101 5.06002 4.36883 0.004121 -0.014442 0.001305 19.40796 9.91012 6.89694 -0.012454 -0.046494 0.027529 19.13423 12.08359 8.95802 0.150135 0.052967 0.097490 18.22595 12.60403 6.11557 -0.040121 0.019162 0.148500 10.22540 11.35710 9.13507 0.018400 0.018246 0.000268 8.53898 9.71252 7.88729 0.092569 0.015567 -0.012517 12.40469 12.54230 7.70440 -0.008070 0.008623 0.014523 12.36542 12.67325 4.96001 -0.019083 0.037610 -0.025678 18.27630 6.53069 7.41278 0.025369 0.014823 0.000482 18.09499 9.01287 6.46715 0.030707 0.050571 0.000733 17.53972 4.28679 5.78285 0.000221 0.014331 -0.006234 17.97272 4.31943 3.17050 0.003766 0.007580 0.019411 6.38131 8.24981 8.81795 0.001207 0.001938 0.002023 6.88556 7.09784 6.15454 0.007577 0.003388 0.001689 3.87470 9.12992 10.08796 0.007473 0.008295 0.013674 18.94202 11.53086 7.30284 -0.032370 -0.003912 -0.092046 18.55546 12.22335 4.47064 0.130822 -0.119205 -0.170642 20.72334 12.47973 9.50170 -0.267636 -0.047902 0.017287 10.68587 10.00344 5.59006 0.003138 0.001753 0.001956 9.95125 11.55506 6.01054 -0.011239 -0.004109 0.000491 10.93913 12.00032 8.93931 -0.014079 -0.011926 0.003586 10.97752 7.81261 7.80987 -0.000945 -0.001945 0.001525 10.69704 8.27139 9.50479 0.000052 -0.001886 0.001965 12.14875 8.85210 8.66158 -0.003123 -0.002341 -0.000679 14.78106 11.05576 6.17262 -0.021031 0.020840 0.003339 13.78373 9.89328 5.27020 -0.033935 0.032877 -0.000324 13.85328 9.82609 7.04343 -0.060827 0.075845 -0.005041 13.16186 13.12905 7.85820 0.000836 0.006587 0.000389 13.21640 12.84873 4.52957 -0.001097 0.005157 0.003280 6.79712 10.73742 9.51642 -0.000268 0.001815 -0.001363 6.20496 10.35555 7.18060 -0.002582 0.003598 -0.004719 4.91354 6.72912 10.31771 0.002433 -0.000681 0.004566 5.99137 8.64999 11.42409 0.003868 0.004092 0.005346 8.22691 6.41605 8.23226 0.004356 -0.003703 -0.002913 5.85534 5.78161 8.16301 -0.000136 -0.002670 0.000811 7.67890 7.57726 5.73543 -0.003224 -0.000047 -0.000324 6.03143 7.31065 5.64452 -0.007139 0.004433 -0.003176 3.86916 10.08187 10.44459 0.001826 -0.004438 -0.004767 3.19476 9.01082 9.34144 -0.001506 -0.001217 -0.001973 16.97711 7.47647 3.94820 0.001502 -0.000995 0.000528 18.61943 6.94398 4.34372 -0.002817 -0.001180 0.000412 18.22866 5.58842 7.15041 0.003134 -0.017062 -0.003312 15.07222 8.33721 6.27423 0.062971 -0.078270 -0.015774 15.60260 8.11497 7.95284 0.009132 -0.007612 0.027158 15.13571 6.70588 6.97792 0.010060 -0.066454 0.016443 14.97425 3.78522 3.94473 0.004639 -0.006052 0.002877 14.97689 5.33060 3.06387 -0.003401 -0.003690 0.002094 14.64146 5.30539 4.80553 0.000835 -0.005184 0.003982 17.61975 3.32000 5.74920 0.007401 -0.004960 -0.003087 17.57653 4.23924 2.28988 -0.004061 -0.001232 -0.013912 20.06799 9.33407 8.10725 -0.004430 0.006055 -0.015063 20.35927 9.90176 5.74768 0.000035 0.003689 -0.013412 18.31152 13.32708 9.05935 -0.004160 -0.012456 -0.017013 18.64601 11.02447 9.88670 -0.003736 -0.001079 -0.026922 16.73317 12.58713 6.23311 0.003916 0.003967 -0.008898 18.73404 13.98080 6.39040 -0.001984 -0.008467 -0.019752 18.06718 11.44799 4.02307 0.025744 0.074401 0.033869 19.50827 12.29007 4.10894 -0.126554 -0.002165 0.050192 21.36037 11.73728 9.77070 0.082306 -0.077895 0.026030 21.22764 13.26015 9.09575 0.084074 0.106089 -0.050747 ----------------------------------------------------------------------------------- total drift: 0.007638 0.049225 -0.004277 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4724205806 eV energy without entropy= -383.5112757748 energy(sigma->0) = -383.48537231 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.494 0.013 2.178 2 0.672 1.505 0.017 2.194 3 0.673 1.506 0.017 2.196 4 0.672 1.491 0.013 2.176 5 0.673 1.510 0.017 2.200 6 0.672 1.504 0.017 2.193 7 0.666 0.958 0.334 1.959 8 0.672 0.962 0.319 1.953 9 0.674 0.965 0.273 1.913 10 0.678 0.982 0.237 1.897 11 0.679 0.981 0.235 1.895 12 0.667 0.961 0.335 1.963 13 0.672 0.958 0.318 1.947 14 0.674 0.966 0.273 1.913 15 0.678 0.980 0.237 1.895 16 0.679 0.979 0.239 1.897 17 1.244 2.947 0.010 4.202 18 1.233 2.980 0.004 4.217 19 1.243 2.949 0.010 4.202 20 1.245 2.944 0.011 4.200 21 1.245 2.947 0.011 4.202 22 1.235 2.974 0.005 4.214 23 1.242 2.951 0.010 4.203 24 1.245 2.944 0.010 4.199 25 0.976 2.189 0.006 3.171 26 0.963 2.237 0.014 3.214 27 0.962 2.238 0.014 3.213 28 0.974 2.199 0.006 3.179 29 0.964 2.232 0.014 3.210 30 0.963 2.239 0.014 3.216 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 33 0.149 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 0.163 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 0.161 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 0.152 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 0.161 54 0.149 0.006 0.000 0.155 55 0.163 0.002 0.000 0.165 56 0.161 0.002 0.000 0.164 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 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 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.152 69 0.160 0.004 0.000 0.164 70 0.160 0.004 0.000 0.164 71 0.161 0.004 0.000 0.166 72 0.162 0.004 0.000 0.166 -------------------------------------------------- tot 33.10 55.78 3.04 91.92 total amount of memory used by VASP MPI-rank0 1508458. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7980. 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): 306.675 User time (sec): 302.504 System time (sec): 4.171 Elapsed time (sec): 306.707 Maximum memory used (kb): 2902976. Average memory used (kb): N/A Minor page faults: 233426 Major page faults: 0 Voluntary context switches: 3460