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 01:32:56 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 0.351 0.555 0.422- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.364 0.446 0.568- 35 1.10 34 1.10 36 1.10 7 1.87 3 0.455 0.540 0.411- 39 1.10 38 1.10 37 1.10 8 1.87 4 0.591 0.328 0.310- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.527 0.370 0.464- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.514 0.228 0.268- 58 1.10 60 1.10 59 1.10 13 1.87 7 0.332 0.522 0.533- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.406 0.597 0.418- 20 1.66 19 1.68 1 1.86 3 1.87 9 0.227 0.506 0.556- 43 1.49 42 1.49 18 1.64 25 1.75 10 0.171 0.423 0.679- 44 1.49 45 1.49 27 1.73 25 1.75 11 0.223 0.357 0.523- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.586 0.361 0.427- 22 1.65 21 1.66 5 1.87 4 1.88 13 0.575 0.239 0.292- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.652 0.481 0.461- 64 1.49 63 1.49 22 1.65 28 1.74 15 0.643 0.590 0.598- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.613 0.616 0.408- 68 1.49 67 1.50 29 1.71 28 1.76 17 0.335 0.582 0.608- 33 0.98 7 1.65 18 0.279 0.500 0.525- 9 1.64 7 1.65 19 0.408 0.642 0.513- 40 0.97 8 1.68 20 0.407 0.648 0.330- 41 0.97 8 1.66 21 0.615 0.312 0.495- 54 0.98 12 1.66 22 0.609 0.436 0.432- 14 1.65 12 1.65 23 0.590 0.200 0.386- 61 0.97 13 1.68 24 0.605 0.202 0.212- 62 0.97 13 1.67 25 0.207 0.427 0.587- 9 1.75 10 1.75 11 1.76 26 0.224 0.369 0.409- 49 1.02 48 1.02 11 1.72 27 0.124 0.471 0.672- 51 1.02 50 1.02 10 1.73 28 0.637 0.562 0.488- 14 1.74 15 1.75 16 1.76 29 0.624 0.596 0.299- 69 1.02 70 1.02 16 1.71 30 0.696 0.610 0.634- 72 1.01 71 1.01 15 1.73 31 0.351 0.515 0.372- 1 1.10 32 0.326 0.592 0.400- 1 1.10 33 0.359 0.614 0.595- 17 0.98 34 0.360 0.405 0.520- 2 1.10 35 0.351 0.428 0.633- 2 1.10 36 0.399 0.457 0.577- 2 1.10 37 0.487 0.567 0.411- 3 1.10 38 0.454 0.509 0.350- 3 1.10 39 0.456 0.505 0.469- 3 1.10 40 0.433 0.671 0.523- 19 0.97 41 0.435 0.657 0.301- 20 0.97 42 0.221 0.551 0.634- 9 1.49 43 0.201 0.532 0.478- 9 1.49 44 0.158 0.351 0.687- 10 1.49 45 0.194 0.447 0.761- 10 1.49 46 0.269 0.335 0.548- 11 1.49 47 0.190 0.304 0.543- 11 1.49 48 0.250 0.393 0.382- 26 1.02 49 0.196 0.380 0.375- 26 1.02 50 0.123 0.519 0.695- 27 1.02 51 0.101 0.465 0.622- 27 1.02 52 0.571 0.359 0.264- 4 1.10 53 0.626 0.333 0.290- 4 1.10 54 0.613 0.265 0.477- 21 0.98 55 0.508 0.403 0.419- 5 1.10 56 0.526 0.391 0.531- 5 1.10 57 0.510 0.321 0.466- 5 1.10 58 0.505 0.175 0.264- 6 1.10 59 0.505 0.252 0.205- 6 1.10 60 0.494 0.251 0.321- 6 1.10 61 0.593 0.152 0.384- 23 0.97 62 0.591 0.198 0.153- 24 0.97 63 0.674 0.452 0.541- 14 1.49 64 0.684 0.481 0.384- 14 1.49 65 0.616 0.652 0.605- 15 1.49 66 0.627 0.537 0.660- 15 1.49 67 0.563 0.615 0.416- 16 1.50 68 0.630 0.685 0.427- 16 1.49 69 0.608 0.558 0.269- 29 1.02 70 0.656 0.600 0.275- 29 1.02 71 0.718 0.572 0.652- 30 1.01 72 0.713 0.649 0.607- 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) 0.351089250 0.555076440 0.421941270 0.363692850 0.446083770 0.568365100 0.455416960 0.539622320 0.411442240 0.590858640 0.327610710 0.309983440 0.526828040 0.369873580 0.463591240 0.514025910 0.227855500 0.268428190 0.332033890 0.522046120 0.532985520 0.406322550 0.597221890 0.417718280 0.226792180 0.505661140 0.555590870 0.171140390 0.422671850 0.678928130 0.222775100 0.356948240 0.523007550 0.586077320 0.361098330 0.426982500 0.574912860 0.238543840 0.292028510 0.652456590 0.480990270 0.460672310 0.643255200 0.589683630 0.598000450 0.613054580 0.615707530 0.408385850 0.335328670 0.582272140 0.608238670 0.279091710 0.500017460 0.524985380 0.407931260 0.641632170 0.512790920 0.406641400 0.648142750 0.329971600 0.614702260 0.311997950 0.495025420 0.608736710 0.436100140 0.431988170 0.590154710 0.199859170 0.386302510 0.604665330 0.201644820 0.212100970 0.207162700 0.426947000 0.587035640 0.223977650 0.369254110 0.409378010 0.123599320 0.470962660 0.671788380 0.636973920 0.562075400 0.487743940 0.624063800 0.596463010 0.299208450 0.696372600 0.609641660 0.634484840 0.350659660 0.514651300 0.371885630 0.326156060 0.592218920 0.399885890 0.359109810 0.614483190 0.595120610 0.360373230 0.405086200 0.519871190 0.351035270 0.428019850 0.632874100 0.399402380 0.457090670 0.576629080 0.487193730 0.567265790 0.410676140 0.453995470 0.509030660 0.350477570 0.456384640 0.505451980 0.468867970 0.433183480 0.670985370 0.523075060 0.435014740 0.656878550 0.301110990 0.221041750 0.551349520 0.633581980 0.201305900 0.532273880 0.477870750 0.158275620 0.350983120 0.687083330 0.194198390 0.447043750 0.760794370 0.268694340 0.335290020 0.547961560 0.189640920 0.303570270 0.543382640 0.250419800 0.393341370 0.381511240 0.195501150 0.380035980 0.375478790 0.123445910 0.518598630 0.695477760 0.100959950 0.465030150 0.621980450 0.571442070 0.359381770 0.264022630 0.626193070 0.332735270 0.290399100 0.613171760 0.264925970 0.477478960 0.507714410 0.402850960 0.419011210 0.525597780 0.391327350 0.531106270 0.510030050 0.320972240 0.465917370 0.504716810 0.174740680 0.263813740 0.504736180 0.252024280 0.205089940 0.493606770 0.250731960 0.321204550 0.592926920 0.151541090 0.384028230 0.591430640 0.197517370 0.153472800 0.674479610 0.452242240 0.541297250 0.684146600 0.480613120 0.383972030 0.615931180 0.651820660 0.604665040 0.627078580 0.536761990 0.659734930 0.563244990 0.614978910 0.416331390 0.630028100 0.684569810 0.426692100 0.607724090 0.558029230 0.268987340 0.655803070 0.600004130 0.274732770 0.717548140 0.572398110 0.652199750 0.713154580 0.648574450 0.607237430 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) 0.35108925 0.55507644 0.42194127 0.36369285 0.44608377 0.56836510 0.45541696 0.53962232 0.41144224 0.59085864 0.32761071 0.30998344 0.52682804 0.36987358 0.46359124 0.51402591 0.22785550 0.26842819 0.33203389 0.52204612 0.53298552 0.40632255 0.59722189 0.41771828 0.22679218 0.50566114 0.55559087 0.17114039 0.42267185 0.67892813 0.22277510 0.35694824 0.52300755 0.58607732 0.36109833 0.42698250 0.57491286 0.23854384 0.29202851 0.65245659 0.48099027 0.46067231 0.64325520 0.58968363 0.59800045 0.61305458 0.61570753 0.40838585 0.33532867 0.58227214 0.60823867 0.27909171 0.50001746 0.52498538 0.40793126 0.64163217 0.51279092 0.40664140 0.64814275 0.32997160 0.61470226 0.31199795 0.49502542 0.60873671 0.43610014 0.43198817 0.59015471 0.19985917 0.38630251 0.60466533 0.20164482 0.21210097 0.20716270 0.42694700 0.58703564 0.22397765 0.36925411 0.40937801 0.12359932 0.47096266 0.67178838 0.63697392 0.56207540 0.48774394 0.62406380 0.59646301 0.29920845 0.69637260 0.60964166 0.63448484 0.35065966 0.51465130 0.37188563 0.32615606 0.59221892 0.39988589 0.35910981 0.61448319 0.59512061 0.36037323 0.40508620 0.51987119 0.35103527 0.42801985 0.63287410 0.39940238 0.45709067 0.57662908 0.48719373 0.56726579 0.41067614 0.45399547 0.50903066 0.35047757 0.45638464 0.50545198 0.46886797 0.43318348 0.67098537 0.52307506 0.43501474 0.65687855 0.30111099 0.22104175 0.55134952 0.63358198 0.20130590 0.53227388 0.47787075 0.15827562 0.35098312 0.68708333 0.19419839 0.44704375 0.76079437 0.26869434 0.33529002 0.54796156 0.18964092 0.30357027 0.54338264 0.25041980 0.39334137 0.38151124 0.19550115 0.38003598 0.37547879 0.12344591 0.51859863 0.69547776 0.10095995 0.46503015 0.62198045 0.57144207 0.35938177 0.26402263 0.62619307 0.33273527 0.29039910 0.61317176 0.26492597 0.47747896 0.50771441 0.40285096 0.41901121 0.52559778 0.39132735 0.53110627 0.51003005 0.32097224 0.46591737 0.50471681 0.17474068 0.26381374 0.50473618 0.25202428 0.20508994 0.49360677 0.25073196 0.32120455 0.59292692 0.15154109 0.38402823 0.59143064 0.19751737 0.15347280 0.67447961 0.45224224 0.54129725 0.68414660 0.48061312 0.38397203 0.61593118 0.65182066 0.60466504 0.62707858 0.53676199 0.65973493 0.56324499 0.61497891 0.41633139 0.63002810 0.68456981 0.42669210 0.60772409 0.55802923 0.26898734 0.65580307 0.60000413 0.27473277 0.71754814 0.57239811 0.65219975 0.71315458 0.64857445 0.60723743 position of ions in cartesian coordinates (Angst): 10.53267750 11.10152880 6.32911905 10.91078550 8.92167540 8.52547650 13.66250880 10.79244640 6.17163360 17.72575920 6.55221420 4.64975160 15.80484120 7.39747160 6.95386860 15.42077730 4.55711000 4.02642285 9.96101670 10.44092240 7.99478280 12.18967650 11.94443780 6.26577420 6.80376540 10.11322280 8.33386305 5.13421170 8.45343700 10.18392195 6.68325300 7.13896480 7.84511325 17.58231960 7.22196660 6.40473750 17.24738580 4.77087680 4.38042765 19.57369770 9.61980540 6.91008465 19.29765600 11.79367260 8.97000675 18.39163740 12.31415060 6.12578775 10.05986010 11.64544280 9.12358005 8.37275130 10.00034920 7.87478070 12.23793780 12.83264340 7.69186380 12.19924200 12.96285500 4.94957400 18.44106780 6.23995900 7.42538130 18.26210130 8.72200280 6.47982255 17.70464130 3.99718340 5.79453765 18.13995990 4.03289640 3.18151455 6.21488100 8.53894000 8.80553460 6.71932950 7.38508220 6.14067015 3.70797960 9.41925320 10.07682570 19.10921760 11.24150800 7.31615910 18.72191400 11.92926020 4.48812675 20.89117800 12.19283320 9.51727260 10.51978980 10.29302600 5.57828445 9.78468180 11.84437840 5.99828835 10.77329430 12.28966380 8.92680915 10.81119690 8.10172400 7.79806785 10.53105810 8.56039700 9.49311150 11.98207140 9.14181340 8.64943620 14.61581190 11.34531580 6.16014210 13.61986410 10.18061320 5.25716355 13.69153920 10.10903960 7.03301955 12.99550440 13.41970740 7.84612590 13.05044220 13.13757100 4.51666485 6.63125250 11.02699040 9.50372970 6.03917700 10.64547760 7.16806125 4.74826860 7.01966240 10.30624995 5.82595170 8.94087500 11.41191555 8.06083020 6.70580040 8.21942340 5.68922760 6.07140540 8.15073960 7.51259400 7.86682740 5.72266860 5.86503450 7.60071960 5.63218185 3.70337730 10.37197260 10.43216640 3.02879850 9.30060300 9.32970675 17.14326210 7.18763540 3.96033945 18.78579210 6.65470540 4.35598650 18.39515280 5.29851940 7.16218440 15.23143230 8.05701920 6.28516815 15.76793340 7.82654700 7.96659405 15.30090150 6.41944480 6.98876055 15.14150430 3.49481360 3.95720610 15.14208540 5.04048560 3.07634910 14.80820310 5.01463920 4.81806825 17.78780760 3.03082180 5.76042345 17.74291920 3.95034740 2.30209200 20.23438830 9.04484480 8.11945875 20.52439800 9.61226240 5.75958045 18.47793540 13.03641320 9.06997560 18.81235740 10.73523980 9.89602395 16.89734970 12.29957820 6.24497085 18.90084300 13.69139620 6.40038150 18.23172270 11.16058460 4.03481010 19.67409210 12.00008260 4.12099155 21.52644420 11.44796220 9.78299625 21.39463740 12.97148900 9.10856145 -------------------------------------------------------------------------------------------------------- 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 1508482. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8004. 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 2408 Maximum index for augmentation-charges 4249 (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) : 0.1617908E+04 (-0.4227189E+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 = 14450.70516518 -Hartree energ DENC = -19969.22862902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.63750777 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.02978003 eigenvalues EBANDS = -933.02591718 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1617.90829890 eV energy without entropy = 1617.93807893 energy(sigma->0) = 1617.91822558 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1321021E+04 (-0.1243748E+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 = 14450.70516518 -Hartree energ DENC = -19969.22862902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.63750777 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04632398 eigenvalues EBANDS = -2254.12301149 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 296.88730860 eV energy without entropy = 296.84098462 energy(sigma->0) = 296.87186728 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) :-0.6548444E+03 (-0.6511209E+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 = 14450.70516518 -Hartree energ DENC = -19969.22862902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.63750777 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01986744 eigenvalues EBANDS = -2908.94093929 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -357.95707574 eV energy without entropy = -357.97694318 energy(sigma->0) = -357.96369822 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7552301E+02 (-0.7520935E+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 = 14450.70516518 -Hartree energ DENC = -19969.22862902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.63750777 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03003171 eigenvalues EBANDS = -2984.47411175 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.48008392 eV energy without entropy = -433.51011564 energy(sigma->0) = -433.49009450 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1713223E+01 (-0.1710512E+01) number of electron 183.9999976 magnetization augmentation part 8.2936270 magnetization Broyden mixing: rms(total) = 0.42655E+01 rms(broyden)= 0.42629E+01 rms(prec ) = 0.44258E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.70516518 -Hartree energ DENC = -19969.22862902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.63750777 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03024541 eigenvalues EBANDS = -2986.18754881 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.19330728 eV energy without entropy = -435.22355269 energy(sigma->0) = -435.20338909 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4606786E+02 (-0.1503692E+02) number of electron 183.9999980 magnetization augmentation part 6.3961265 magnetization Broyden mixing: rms(total) = 0.20828E+01 rms(broyden)= 0.20820E+01 rms(prec ) = 0.21208E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1495 1.1495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.70516518 -Hartree energ DENC = -20395.96887380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.98390168 PAW double counting = 10127.06845728 -9981.58471110 entropy T*S EENTRO = 0.03935671 eigenvalues EBANDS = -2533.61045239 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.12545085 eV energy without entropy = -389.16480755 energy(sigma->0) = -389.13856975 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3518779E+01 (-0.1243006E+01) number of electron 183.9999979 magnetization augmentation part 6.1017699 magnetization Broyden mixing: rms(total) = 0.10411E+01 rms(broyden)= 0.10409E+01 rms(prec ) = 0.10661E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2892 1.2892 1.2892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.70516518 -Hartree energ DENC = -20535.94912066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.20470896 PAW double counting = 15033.76720157 -14889.00295182 entropy T*S EENTRO = 0.03970814 eigenvalues EBANDS = -2397.61308912 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.60667215 eV energy without entropy = -385.64638030 energy(sigma->0) = -385.61990820 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1442057E+01 (-0.2277494E+00) number of electron 183.9999978 magnetization augmentation part 6.1975678 magnetization Broyden mixing: rms(total) = 0.42639E+00 rms(broyden)= 0.42633E+00 rms(prec ) = 0.44532E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4764 2.2768 1.0762 1.0762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.70516518 -Hartree energ DENC = -20607.27113001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.21608523 PAW double counting = 17259.25534807 -17114.70182294 entropy T*S EENTRO = 0.01841271 eigenvalues EBANDS = -2328.62837932 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.16461549 eV energy without entropy = -384.18302820 energy(sigma->0) = -384.17075306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.5829097E+00 (-0.7126090E-01) number of electron 183.9999978 magnetization augmentation part 6.1671343 magnetization Broyden mixing: rms(total) = 0.10795E+00 rms(broyden)= 0.10778E+00 rms(prec ) = 0.12670E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3271 2.3120 1.0129 0.9918 0.9918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.70516518 -Hartree energ DENC = -20687.91128776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.43047488 PAW double counting = 18934.50279453 -18790.25113368 entropy T*S EENTRO = 0.03853742 eigenvalues EBANDS = -2251.33796190 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58170575 eV energy without entropy = -383.62024316 energy(sigma->0) = -383.59455155 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.5070872E-01 (-0.1798167E-01) number of electron 183.9999978 magnetization augmentation part 6.1560196 magnetization Broyden mixing: rms(total) = 0.85886E-01 rms(broyden)= 0.85673E-01 rms(prec ) = 0.10348E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2719 2.2285 1.4682 1.0468 1.0468 0.5693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.70516518 -Hartree energ DENC = -20705.22484853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.93761060 PAW double counting = 19011.84678352 -18867.56287526 entropy T*S EENTRO = 0.03858495 eigenvalues EBANDS = -2234.51312309 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53099703 eV energy without entropy = -383.56958198 energy(sigma->0) = -383.54385868 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.1999914E-01 (-0.2078074E-01) number of electron 183.9999978 magnetization augmentation part 6.1553278 magnetization Broyden mixing: rms(total) = 0.59734E-01 rms(broyden)= 0.59565E-01 rms(prec ) = 0.74364E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2609 2.1763 1.7450 1.1306 1.1306 0.9123 0.4706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.70516518 -Hartree energ DENC = -20718.36119745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.17632852 PAW double counting = 18988.89821369 -18844.54981500 entropy T*S EENTRO = 0.03818518 eigenvalues EBANDS = -2221.65958361 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51099788 eV energy without entropy = -383.54918306 energy(sigma->0) = -383.52372628 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.2008792E-01 (-0.3368179E-02) number of electron 183.9999978 magnetization augmentation part 6.1548132 magnetization Broyden mixing: rms(total) = 0.51922E-01 rms(broyden)= 0.51846E-01 rms(prec ) = 0.64652E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2995 2.3826 2.3826 1.1388 1.1388 0.9618 0.5462 0.5462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.70516518 -Hartree energ DENC = -20732.45425161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.45762622 PAW double counting = 18992.91179720 -18848.51862121 entropy T*S EENTRO = 0.04141003 eigenvalues EBANDS = -2207.87574138 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49090997 eV energy without entropy = -383.53232000 energy(sigma->0) = -383.50471331 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.1049302E-01 (-0.7088785E-02) number of electron 183.9999978 magnetization augmentation part 6.1535897 magnetization Broyden mixing: rms(total) = 0.41514E-01 rms(broyden)= 0.41267E-01 rms(prec ) = 0.50235E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2618 2.5348 2.5348 1.0912 1.0912 0.9728 0.9728 0.4485 0.4485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.70516518 -Hartree energ DENC = -20748.33928877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.74197418 PAW double counting = 18980.37399592 -18835.93468542 entropy T*S EENTRO = 0.03777841 eigenvalues EBANDS = -2192.30706204 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48041695 eV energy without entropy = -383.51819536 energy(sigma->0) = -383.49300975 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.2399368E-03 (-0.2111959E-02) number of electron 183.9999978 magnetization augmentation part 6.1504915 magnetization Broyden mixing: rms(total) = 0.20484E-01 rms(broyden)= 0.20437E-01 rms(prec ) = 0.28966E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2699 2.9101 2.6133 1.0216 1.0216 1.0601 1.0601 0.8187 0.4617 0.4617 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.70516518 -Hartree energ DENC = -20755.92670810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.86404441 PAW double counting = 18969.48587228 -18825.03783247 entropy T*S EENTRO = 0.03827696 eigenvalues EBANDS = -2184.85118074 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48065688 eV energy without entropy = -383.51893384 energy(sigma->0) = -383.49341587 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5787682E-02 (-0.5823185E-03) number of electron 183.9999978 magnetization augmentation part 6.1496745 magnetization Broyden mixing: rms(total) = 0.19509E-01 rms(broyden)= 0.19418E-01 rms(prec ) = 0.25643E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3047 3.3907 2.5067 1.2299 1.2299 1.1514 0.8938 0.8938 0.8055 0.4726 0.4726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.70516518 -Hartree energ DENC = -20765.40062387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.98693177 PAW double counting = 18950.57412503 -18806.10861346 entropy T*S EENTRO = 0.03977747 eigenvalues EBANDS = -2175.52491229 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48644457 eV energy without entropy = -383.52622204 energy(sigma->0) = -383.49970373 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1136017E-01 (-0.3718023E-03) number of electron 183.9999978 magnetization augmentation part 6.1482629 magnetization Broyden mixing: rms(total) = 0.19131E-01 rms(broyden)= 0.19016E-01 rms(prec ) = 0.23258E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3453 3.7820 2.4273 1.9195 1.1408 1.1408 1.0185 1.0185 0.7684 0.5711 0.5056 0.5056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.70516518 -Hartree energ DENC = -20773.60576526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06789865 PAW double counting = 18937.77060598 -18793.30112542 entropy T*S EENTRO = 0.03771717 eigenvalues EBANDS = -2167.41400664 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49780473 eV energy without entropy = -383.53552191 energy(sigma->0) = -383.51037713 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1041443E-01 (-0.3218277E-03) number of electron 183.9999978 magnetization augmentation part 6.1486856 magnetization Broyden mixing: rms(total) = 0.18994E-01 rms(broyden)= 0.18873E-01 rms(prec ) = 0.21974E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4637 5.0010 2.4741 2.4741 1.1153 1.1153 1.0789 1.0789 0.9763 0.7776 0.4948 0.4948 0.4835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.70516518 -Hartree energ DENC = -20778.90861127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10530072 PAW double counting = 18932.54368780 -18788.07261487 entropy T*S EENTRO = 0.04002165 eigenvalues EBANDS = -2162.16287397 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50821916 eV energy without entropy = -383.54824081 energy(sigma->0) = -383.52155971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1046839E-01 (-0.3040921E-03) number of electron 183.9999978 magnetization augmentation part 6.1485539 magnetization Broyden mixing: rms(total) = 0.73947E-02 rms(broyden)= 0.72715E-02 rms(prec ) = 0.88981E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4961 5.5619 2.6081 2.3802 1.4613 1.1576 1.1576 1.0400 1.0400 0.7949 0.7949 0.4905 0.4905 0.4712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.70516518 -Hartree energ DENC = -20784.35092653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12766113 PAW double counting = 18925.94887066 -18781.47536482 entropy T*S EENTRO = 0.03824509 eigenvalues EBANDS = -2156.75404385 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51868755 eV energy without entropy = -383.55693264 energy(sigma->0) = -383.53143591 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7971346E-02 (-0.8519794E-04) number of electron 183.9999978 magnetization augmentation part 6.1487445 magnetization Broyden mixing: rms(total) = 0.34251E-02 rms(broyden)= 0.34172E-02 rms(prec ) = 0.43889E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5444 6.1149 2.8677 2.4556 1.7391 1.2000 1.2000 1.0733 1.0733 0.8855 0.8855 0.6738 0.4905 0.4905 0.4724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.70516518 -Hartree energ DENC = -20785.89281732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12424110 PAW double counting = 18928.97200560 -18784.49751445 entropy T*S EENTRO = 0.03861834 eigenvalues EBANDS = -2155.21806293 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52665890 eV energy without entropy = -383.56527724 energy(sigma->0) = -383.53953168 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.6793292E-02 (-0.4150979E-04) number of electron 183.9999978 magnetization augmentation part 6.1483893 magnetization Broyden mixing: rms(total) = 0.20203E-02 rms(broyden)= 0.20192E-02 rms(prec ) = 0.26536E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6148 6.9480 3.2747 2.3417 2.0699 1.2877 1.2877 1.0606 1.0606 0.9266 0.9266 0.8326 0.7519 0.4906 0.4906 0.4719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.70516518 -Hartree energ DENC = -20786.81298233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11702920 PAW double counting = 18935.39269135 -18790.91845850 entropy T*S EENTRO = 0.03860196 eigenvalues EBANDS = -2154.29720464 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53345219 eV energy without entropy = -383.57205414 energy(sigma->0) = -383.54631951 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.3589683E-02 (-0.1661205E-04) number of electron 183.9999978 magnetization augmentation part 6.1483584 magnetization Broyden mixing: rms(total) = 0.13475E-02 rms(broyden)= 0.13439E-02 rms(prec ) = 0.17577E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6768 7.4103 3.7635 2.3847 2.3847 1.2700 1.2155 1.2155 1.0496 1.0496 1.0253 1.0253 0.8728 0.7093 0.4905 0.4905 0.4718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.70516518 -Hartree energ DENC = -20787.24580584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10992323 PAW double counting = 18937.38110691 -18792.90588316 entropy T*S EENTRO = 0.03867533 eigenvalues EBANDS = -2153.86192912 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53704187 eV energy without entropy = -383.57571720 energy(sigma->0) = -383.54993365 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.2606401E-02 (-0.1473567E-04) number of electron 183.9999978 magnetization augmentation part 6.1483439 magnetization Broyden mixing: rms(total) = 0.65447E-03 rms(broyden)= 0.65347E-03 rms(prec ) = 0.89889E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7142 7.8756 4.2913 2.4441 2.4441 1.2852 1.2677 1.2677 1.1049 1.1049 1.0502 1.0502 0.8918 0.8918 0.7189 0.4905 0.4905 0.4719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.70516518 -Hartree energ DENC = -20787.40781225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10484534 PAW double counting = 18938.17254374 -18793.69699935 entropy T*S EENTRO = 0.03864527 eigenvalues EBANDS = -2153.69774180 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53964827 eV energy without entropy = -383.57829354 energy(sigma->0) = -383.55253003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.9627639E-03 (-0.4169881E-05) number of electron 183.9999978 magnetization augmentation part 6.1483443 magnetization Broyden mixing: rms(total) = 0.88688E-03 rms(broyden)= 0.88570E-03 rms(prec ) = 0.10381E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7446 8.0967 4.4885 2.5471 2.5471 1.5265 1.5265 1.3109 1.3109 1.0321 1.0321 0.9823 0.9823 1.0207 0.8191 0.7280 0.4906 0.4906 0.4718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.70516518 -Hartree energ DENC = -20787.46535316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10339854 PAW double counting = 18938.24676322 -18793.77140198 entropy T*S EENTRO = 0.03868570 eigenvalues EBANDS = -2153.63957414 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54061104 eV energy without entropy = -383.57929674 energy(sigma->0) = -383.55350627 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.5158975E-03 (-0.2014351E-05) number of electron 183.9999978 magnetization augmentation part 6.1483257 magnetization Broyden mixing: rms(total) = 0.43024E-03 rms(broyden)= 0.42525E-03 rms(prec ) = 0.52033E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8023 8.4597 5.2253 2.9159 2.5082 1.7728 1.7728 1.1754 1.1754 1.2001 1.0421 1.0421 0.9637 0.9637 0.9619 0.8902 0.7219 0.4905 0.4905 0.4718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.70516518 -Hartree energ DENC = -20787.47115749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10242637 PAW double counting = 18937.25171482 -18792.77633102 entropy T*S EENTRO = 0.03861453 eigenvalues EBANDS = -2153.63326493 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54112693 eV energy without entropy = -383.57974147 energy(sigma->0) = -383.55399845 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.2733413E-03 (-0.1087326E-05) number of electron 183.9999978 magnetization augmentation part 6.1483003 magnetization Broyden mixing: rms(total) = 0.27799E-03 rms(broyden)= 0.27775E-03 rms(prec ) = 0.32584E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7743 8.5283 5.3272 2.9857 2.4870 2.1283 1.5275 1.1707 1.1707 1.1449 1.1449 1.0529 1.0529 0.9726 0.9726 0.4906 0.4906 0.4718 0.8333 0.8127 0.7200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.70516518 -Hartree energ DENC = -20787.49511650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10283287 PAW double counting = 18936.97655171 -18792.50133889 entropy T*S EENTRO = 0.03863882 eigenvalues EBANDS = -2153.60983906 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54140027 eV energy without entropy = -383.58003910 energy(sigma->0) = -383.55427988 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.6571608E-04 (-0.2958329E-06) number of electron 183.9999978 magnetization augmentation part 6.1483010 magnetization Broyden mixing: rms(total) = 0.15518E-03 rms(broyden)= 0.15500E-03 rms(prec ) = 0.20470E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8147 8.6341 5.6178 3.2586 2.5245 2.2097 1.2412 1.2412 1.5120 1.3817 1.3817 1.0386 1.0386 1.0932 0.9689 0.9689 0.9730 0.8496 0.7219 0.4906 0.4906 0.4718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.70516518 -Hartree energ DENC = -20787.50106589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10289674 PAW double counting = 18936.81412302 -18792.33895703 entropy T*S EENTRO = 0.03863566 eigenvalues EBANDS = -2153.60396926 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54146599 eV energy without entropy = -383.58010165 energy(sigma->0) = -383.55434454 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 188 total energy-change (2. order) :-0.9905601E-04 (-0.4506471E-06) number of electron 183.9999978 magnetization augmentation part 6.1483268 magnetization Broyden mixing: rms(total) = 0.22739E-03 rms(broyden)= 0.22690E-03 rms(prec ) = 0.25029E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8214 8.7906 5.8008 3.6214 2.5219 2.5219 1.8765 1.5422 1.1687 1.1687 0.4906 0.4906 0.4718 1.0317 1.0317 1.0999 1.0999 0.9933 0.9933 0.7219 0.8771 0.8771 0.8799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.70516518 -Hartree energ DENC = -20787.49754568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10257864 PAW double counting = 18936.67817153 -18792.20294828 entropy T*S EENTRO = 0.03864639 eigenvalues EBANDS = -2153.60733842 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54156505 eV energy without entropy = -383.58021144 energy(sigma->0) = -383.55444718 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.2634469E-04 (-0.1410270E-06) number of electron 183.9999978 magnetization augmentation part 6.1483245 magnetization Broyden mixing: rms(total) = 0.16793E-03 rms(broyden)= 0.16772E-03 rms(prec ) = 0.17988E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8256 8.8289 5.9682 3.8567 2.5839 2.5839 1.9450 1.2372 1.2372 1.4500 1.1645 1.1645 0.4906 0.4906 0.4718 1.0418 1.0418 0.9358 0.9358 1.1101 1.0400 0.7217 0.8446 0.8446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.70516518 -Hartree energ DENC = -20787.50321058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10270062 PAW double counting = 18936.77647754 -18792.30125295 entropy T*S EENTRO = 0.03863585 eigenvalues EBANDS = -2153.60181266 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54159139 eV energy without entropy = -383.58022724 energy(sigma->0) = -383.55447001 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.1335174E-04 (-0.9290342E-07) number of electron 183.9999978 magnetization augmentation part 6.1483052 magnetization Broyden mixing: rms(total) = 0.64767E-04 rms(broyden)= 0.64552E-04 rms(prec ) = 0.78536E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8331 8.8248 6.2642 4.1199 2.7131 2.4619 1.9239 1.7289 1.2788 1.2788 1.1114 1.1114 1.1190 1.1190 0.4906 0.4906 0.4718 1.1115 1.1115 0.9410 0.9410 0.7216 0.8941 0.8941 0.8726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.70516518 -Hartree energ DENC = -20787.50550780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10281703 PAW double counting = 18936.84777276 -18792.37257445 entropy T*S EENTRO = 0.03863377 eigenvalues EBANDS = -2153.59961684 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54160474 eV energy without entropy = -383.58023852 energy(sigma->0) = -383.55448267 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.1038314E-04 (-0.5356055E-07) number of electron 183.9999978 magnetization augmentation part 6.1483081 magnetization Broyden mixing: rms(total) = 0.63224E-04 rms(broyden)= 0.63137E-04 rms(prec ) = 0.69508E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8433 8.9429 6.5461 4.4759 2.8113 2.4189 2.2792 1.6895 1.2044 1.2044 1.1248 1.1248 1.2618 1.2618 0.4906 0.4906 0.4718 1.0347 1.0347 0.9443 0.9443 0.9577 0.9577 0.7215 0.8440 0.8440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.70516518 -Hartree energ DENC = -20787.50226867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10270448 PAW double counting = 18936.84826727 -18792.37304117 entropy T*S EENTRO = 0.03863614 eigenvalues EBANDS = -2153.60278395 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54161513 eV energy without entropy = -383.58025127 energy(sigma->0) = -383.55449384 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.5995425E-05 (-0.2185134E-07) number of electron 183.9999978 magnetization augmentation part 6.1483081 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.70516518 -Hartree energ DENC = -20787.50185357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10270409 PAW double counting = 18936.87854519 -18792.40331468 entropy T*S EENTRO = 0.03863470 eigenvalues EBANDS = -2153.60320761 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54162112 eV energy without entropy = -383.58025582 energy(sigma->0) = -383.55449936 -------------------------------------------------------------------------------------------------------- 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 -57.6047 2 -57.5230 3 -57.9229 4 -57.7118 5 -57.6365 6 -58.0405 7 -93.1709 8 -93.4790 9 -93.2648 10 -92.9809 11 -92.9344 12 -93.2516 13 -93.6082 14 -93.2975 15 -93.0302 16 -93.1742 17 -79.4786 18 -79.9007 19 -80.4137 20 -80.1701 21 -79.5691 22 -79.9329 23 -80.5226 24 -80.2983 25 -72.1400 26 -72.3247 27 -72.4683 28 -72.1603 29 -72.6887 30 -72.3562 31 -41.7069 32 -41.6282 33 -43.5241 34 -41.3339 35 -41.2807 36 -41.3675 37 -41.7179 38 -41.7414 39 -41.6888 40 -44.7612 41 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0.163E-04 -.217E-04 0.258E+02 -.315E+02 0.112E+01 -.288E+02 0.315E+02 -.877E+00 0.298E+01 0.169E-01 -.251E+00 0.799E-05 -.129E-05 0.694E-05 -.227E+02 -.637E+02 0.604E+00 0.237E+02 0.665E+02 -.732E-01 -.102E+01 -.285E+01 -.553E+00 -.454E-05 -.279E-04 0.128E-04 0.202E+02 0.339E+02 0.656E+02 -.237E+02 -.392E+02 -.688E+02 0.351E+01 0.535E+01 0.325E+01 0.421E-05 0.326E-04 0.222E-04 -.882E+02 -.241E+02 0.531E+02 0.946E+02 0.246E+02 -.556E+02 -.656E+01 -.571E+00 0.260E+01 -.446E-04 -.390E-05 0.327E-04 -.776E+02 0.424E+02 -.379E+02 0.822E+02 -.478E+02 0.399E+02 -.451E+01 0.531E+01 -.201E+01 -.700E-04 0.578E-04 -.491E-04 -.667E+02 -.728E+02 0.140E+02 0.704E+02 0.785E+02 -.169E+02 -.359E+01 -.565E+01 0.284E+01 -.639E-04 -.778E-04 0.129E-04 ----------------------------------------------------------------------------------------------- -.431E+02 0.220E+02 0.921E+02 -.426E-13 0.156E-12 -.320E-13 0.431E+02 -.220E+02 -.921E+02 0.207E-02 0.153E-03 -.607E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.53268 11.10153 6.32912 0.011500 0.002107 -0.007967 10.91079 8.92168 8.52548 0.001996 -0.004484 -0.000802 13.66251 10.79245 6.17163 0.000070 0.002603 -0.000035 17.72576 6.55221 4.64975 0.002521 0.008852 0.000707 15.80484 7.39747 6.95387 0.001495 0.001034 -0.005724 15.42078 4.55711 4.02642 -0.001275 0.000754 0.001554 9.96102 10.44092 7.99478 -0.060332 -0.030576 -0.011322 12.18968 11.94444 6.26577 -0.020139 -0.010864 0.007325 6.80377 10.11322 8.33386 -0.044265 -0.021243 0.013470 5.13421 8.45344 10.18392 -0.001140 0.018912 -0.015513 6.68325 7.13896 7.84511 -0.011981 0.019016 -0.011205 17.58232 7.22197 6.40474 -0.005885 -0.046402 0.008765 17.24739 4.77088 4.38043 0.005983 -0.007257 -0.008197 19.57370 9.61981 6.91008 -0.000928 -0.024410 0.017785 19.29766 11.79367 8.97001 0.294631 0.098168 0.113312 18.39164 12.31415 6.12579 -0.102617 0.049656 0.305323 10.05986 11.64544 9.12358 0.040164 0.042672 0.003246 8.37275 10.00035 7.87478 0.087916 0.012144 -0.009913 12.23794 12.83264 7.69186 0.023550 0.020753 0.009749 12.19924 12.96285 4.94957 0.051223 0.018381 -0.030707 18.44107 6.23996 7.42538 -0.008230 0.054653 0.000759 18.26210 8.72200 6.47982 0.025485 0.039745 0.005403 17.70464 3.99718 5.79454 -0.000756 0.012673 -0.001922 18.13996 4.03290 3.18151 0.017007 0.016930 0.042430 6.21488 8.53894 8.80553 0.001000 0.009324 -0.004094 6.71933 7.38508 6.14067 0.030230 -0.001368 0.004404 3.70798 9.41925 10.07683 0.014656 0.012361 0.023426 19.10922 11.24151 7.31616 -0.047709 -0.001635 -0.133991 18.72191 11.92926 4.48813 0.266376 -0.097384 -0.311644 20.89118 12.19283 9.51727 -0.411986 -0.088075 -0.004556 10.51979 10.29303 5.57828 -0.000833 0.000390 0.004008 9.78468 11.84438 5.99829 -0.001998 -0.001778 0.002144 10.77329 12.28966 8.92681 -0.035462 -0.032840 0.008344 10.81120 8.10172 7.79807 -0.001844 -0.002132 0.000834 10.53106 8.56040 9.49311 -0.001142 -0.001426 0.002031 11.98207 9.14181 8.64944 0.001155 -0.000338 0.000571 14.61581 11.34532 6.16014 0.002514 0.003761 0.001335 13.61986 10.18061 5.25716 -0.000870 -0.000543 -0.002252 13.69154 10.10904 7.03302 -0.001389 0.000508 0.002282 12.99550 13.41971 7.84613 -0.024315 -0.012323 -0.004202 13.05044 13.13757 4.51666 -0.050207 -0.010356 0.022890 6.63125 11.02699 9.50373 0.000130 0.001306 -0.002519 6.03918 10.64548 7.16806 -0.000235 0.002069 -0.002255 4.74827 7.01966 10.30625 0.000256 -0.008253 0.006276 5.82595 8.94087 11.41192 0.000993 0.004210 0.001035 8.06083 6.70580 8.21942 0.004593 -0.003200 -0.004412 5.68923 6.07141 8.15074 -0.001755 -0.005471 0.000578 7.51259 7.86683 5.72267 -0.021665 -0.009825 0.006941 5.86503 7.60072 5.63218 -0.009596 0.005049 -0.006304 3.70338 10.37197 10.43217 0.001484 -0.015036 -0.008829 3.02880 9.30060 9.32971 -0.006142 -0.000780 -0.006541 17.14326 7.18764 3.96034 0.002689 -0.000774 0.002951 18.78579 6.65471 4.35599 -0.002936 0.000062 0.001325 18.39515 5.29852 7.16218 -0.000579 -0.044763 -0.012274 15.23143 8.05702 6.28517 0.002331 0.001609 0.000581 15.76793 7.82655 7.96659 -0.001825 0.001735 0.003879 15.30090 6.41944 6.98876 -0.001476 0.000166 -0.001310 15.14150 3.49481 3.95721 0.004911 -0.004878 0.000764 15.14209 5.04049 3.07635 -0.003141 -0.002731 0.000600 14.80820 5.01464 4.81807 0.002944 -0.004957 0.001769 17.78781 3.03082 5.76042 0.008034 -0.009287 -0.004377 17.74292 3.95035 2.30209 -0.015558 -0.002389 -0.038718 20.23439 9.04484 8.11946 0.000763 -0.001115 -0.002703 20.52440 9.61226 5.75958 -0.003296 0.002910 -0.004354 18.47794 13.03641 9.06998 -0.025254 0.018017 -0.007697 18.81236 10.73524 9.89602 -0.020038 -0.031642 0.011017 16.89735 12.29958 6.24497 0.043219 0.002487 -0.008344 18.90084 13.69140 6.40038 0.002281 -0.016796 -0.021920 18.23172 11.16058 4.03481 -0.014363 0.031177 0.013940 19.67409 12.00008 4.12099 -0.192161 -0.003597 0.082398 21.52644 11.44796 9.78300 0.096509 -0.081159 0.025807 21.39464 12.97149 9.10856 0.104710 0.125894 -0.065354 ----------------------------------------------------------------------------------- total drift: -0.003609 -0.028614 0.015337 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5416211220 eV energy without entropy= -383.5802558224 energy(sigma->0) = -383.55449936 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.672 1.504 0.017 2.193 4 0.672 1.491 0.013 2.176 5 0.672 1.505 0.017 2.194 6 0.672 1.504 0.017 2.193 7 0.666 0.959 0.334 1.959 8 0.672 0.959 0.317 1.948 9 0.674 0.965 0.273 1.913 10 0.678 0.982 0.237 1.897 11 0.679 0.980 0.235 1.895 12 0.667 0.959 0.335 1.961 13 0.672 0.958 0.318 1.948 14 0.674 0.967 0.273 1.913 15 0.678 0.980 0.236 1.895 16 0.679 0.980 0.240 1.899 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 4.201 20 1.246 2.942 0.010 4.198 21 1.245 2.947 0.011 4.202 22 1.235 2.975 0.005 4.214 23 1.242 2.951 0.010 4.203 24 1.245 2.945 0.010 4.200 25 0.976 2.189 0.006 3.171 26 0.963 2.236 0.014 3.213 27 0.962 2.238 0.014 3.213 28 0.974 2.198 0.006 3.178 29 0.963 2.235 0.014 3.212 30 0.963 2.237 0.014 3.214 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 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 0.163 38 0.162 0.002 0.000 0.164 39 0.161 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 0.156 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 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 0.152 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 0.165 70 0.159 0.004 0.000 0.163 71 0.162 0.004 0.000 0.166 72 0.162 0.004 0.000 0.166 -------------------------------------------------- tot 33.10 55.77 3.04 91.91 total amount of memory used by VASP MPI-rank0 1508482. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8004. 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): 297.203 User time (sec): 292.632 System time (sec): 4.571 Elapsed time (sec): 297.422 Maximum memory used (kb): 2868356. Average memory used (kb): N/A Minor page faults: 244169 Major page faults: 0 Voluntary context switches: 4070