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 01:49:01 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 0.431 0.569- 36 1.10 35 1.10 34 1.10 7 1.87 3 0.461 0.526 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 0.522 0.383 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 0.507 0.534- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.412 0.583 0.418- 20 1.67 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 0.375 0.426- 22 1.65 21 1.65 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 0.495 0.460- 63 1.49 64 1.49 22 1.65 28 1.74 15 0.638 0.604 0.597- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.607 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 0.330- 41 0.97 8 1.67 21 0.610 0.327 0.494- 54 0.98 12 1.65 22 0.603 0.451 0.431- 14 1.65 12 1.65 23 0.585 0.215 0.385- 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- 49 1.02 48 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 1.74 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 0.634- 72 1.02 71 1.02 15 1.72 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 0.390 0.521- 2 1.10 35 0.357 0.413 0.634- 2 1.10 36 0.405 0.442 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 0.461 0.492 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 0.365 0.376- 26 1.02 50 0.129 0.504 0.696- 27 1.02 51 0.107 0.450 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 0.503 0.416 0.418- 5 1.10 56 0.520 0.406 0.530- 5 1.10 57 0.505 0.334 0.466- 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 0.621 0.551 0.659- 15 1.49 67 0.558 0.630 0.415- 16 1.50 68 0.624 0.699 0.426- 16 1.49 69 0.602 0.573 0.268- 29 1.02 70 0.650 0.615 0.274- 29 1.02 71 0.712 0.587 0.651- 30 1.02 72 0.708 0.663 0.606- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.356623280 0.540526270 0.422735430 0.369292460 0.431479130 0.569169580 0.460592860 0.526149240 0.411958290 0.585306120 0.342224990 0.309151990 0.521729020 0.383130280 0.463172510 0.508439390 0.242497430 0.267662830 0.337589440 0.507428930 0.533795580 0.411563910 0.583353650 0.418270820 0.232321070 0.491052130 0.556413400 0.176735060 0.408060360 0.679758480 0.228361100 0.342362490 0.523886300 0.580828830 0.375359810 0.426302030 0.569333030 0.253145780 0.291227320 0.646857590 0.495490310 0.459815780 0.637906930 0.604363680 0.597326700 0.607404460 0.630255240 0.407984360 0.340909790 0.567699490 0.609009550 0.284703900 0.485560160 0.525785890 0.413446220 0.627136600 0.513878470 0.411990820 0.634085750 0.330259490 0.609537530 0.326521810 0.494272820 0.603088430 0.450796900 0.431084600 0.584628470 0.214520930 0.385480170 0.599047250 0.216144170 0.211365950 0.212764320 0.412339850 0.587894060 0.229546340 0.354857960 0.410310600 0.129227570 0.456389300 0.672599020 0.631322200 0.576589940 0.486773220 0.618586680 0.610850070 0.298351130 0.690689100 0.624232660 0.633889060 0.356290100 0.500073850 0.372709440 0.331622650 0.577537450 0.400703710 0.364690250 0.599866200 0.595942560 0.365966940 0.390453200 0.520705600 0.356634650 0.413396250 0.633684590 0.405005700 0.442441480 0.577430410 0.492600950 0.553071060 0.411590580 0.459135710 0.495117760 0.351410850 0.461141380 0.492386310 0.469610170 0.438767240 0.656392860 0.523876610 0.440582480 0.642389920 0.302062410 0.226614010 0.536745260 0.634415540 0.206860080 0.517670370 0.478621470 0.163867890 0.336338770 0.687935900 0.199805490 0.432416080 0.761647420 0.274292050 0.320636640 0.548759280 0.195233480 0.288931870 0.544210190 0.256018870 0.378740190 0.382321420 0.201071100 0.365444820 0.376284570 0.129047950 0.504007720 0.696282840 0.106568260 0.450390420 0.622834120 0.565861020 0.373983990 0.263228960 0.620606090 0.347334190 0.289532200 0.607628740 0.279455530 0.476712520 0.503034490 0.415683290 0.417777750 0.520146110 0.405579270 0.530237420 0.504646940 0.334441720 0.465553850 0.499150140 0.189362420 0.263043670 0.499137670 0.266615870 0.204291030 0.488009400 0.265326700 0.320455840 0.587352130 0.166192950 0.383217200 0.585856030 0.212106700 0.152650330 0.668885570 0.466877780 0.540404170 0.678567600 0.495234930 0.383060580 0.610340100 0.666302890 0.603670440 0.621477550 0.551360220 0.658629930 0.557641380 0.629590700 0.415403120 0.624392660 0.699162090 0.425729470 0.602136020 0.572683520 0.268072650 0.650130570 0.614615040 0.273925000 0.712037540 0.586907610 0.651418120 0.707603770 0.663255090 0.606446920 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) 0.35662328 0.54052627 0.42273543 0.36929246 0.43147913 0.56916958 0.46059286 0.52614924 0.41195829 0.58530612 0.34222499 0.30915199 0.52172902 0.38313028 0.46317251 0.50843939 0.24249743 0.26766283 0.33758944 0.50742893 0.53379558 0.41156391 0.58335365 0.41827082 0.23232107 0.49105213 0.55641340 0.17673506 0.40806036 0.67975848 0.22836110 0.34236249 0.52388630 0.58082883 0.37535981 0.42630203 0.56933303 0.25314578 0.29122732 0.64685759 0.49549031 0.45981578 0.63790693 0.60436368 0.59732670 0.60740446 0.63025524 0.40798436 0.34090979 0.56769949 0.60900955 0.28470390 0.48556016 0.52578589 0.41344622 0.62713660 0.51387847 0.41199082 0.63408575 0.33025949 0.60953753 0.32652181 0.49427282 0.60308843 0.45079690 0.43108460 0.58462847 0.21452093 0.38548017 0.59904725 0.21614417 0.21136595 0.21276432 0.41233985 0.58789406 0.22954634 0.35485796 0.41031060 0.12922757 0.45638930 0.67259902 0.63132220 0.57658994 0.48677322 0.61858668 0.61085007 0.29835113 0.69068910 0.62423266 0.63388906 0.35629010 0.50007385 0.37270944 0.33162265 0.57753745 0.40070371 0.36469025 0.59986620 0.59594256 0.36596694 0.39045320 0.52070560 0.35663465 0.41339625 0.63368459 0.40500570 0.44244148 0.57743041 0.49260095 0.55307106 0.41159058 0.45913571 0.49511776 0.35141085 0.46114138 0.49238631 0.46961017 0.43876724 0.65639286 0.52387661 0.44058248 0.64238992 0.30206241 0.22661401 0.53674526 0.63441554 0.20686008 0.51767037 0.47862147 0.16386789 0.33633877 0.68793590 0.19980549 0.43241608 0.76164742 0.27429205 0.32063664 0.54875928 0.19523348 0.28893187 0.54421019 0.25601887 0.37874019 0.38232142 0.20107110 0.36544482 0.37628457 0.12904795 0.50400772 0.69628284 0.10656826 0.45039042 0.62283412 0.56586102 0.37398399 0.26322896 0.62060609 0.34733419 0.28953220 0.60762874 0.27945553 0.47671252 0.50303449 0.41568329 0.41777775 0.52014611 0.40557927 0.53023742 0.50464694 0.33444172 0.46555385 0.49915014 0.18936242 0.26304367 0.49913767 0.26661587 0.20429103 0.48800940 0.26532670 0.32045584 0.58735213 0.16619295 0.38321720 0.58585603 0.21210670 0.15265033 0.66888557 0.46687778 0.54040417 0.67856760 0.49523493 0.38306058 0.61034010 0.66630289 0.60367044 0.62147755 0.55136022 0.65862993 0.55764138 0.62959070 0.41540312 0.62439266 0.69916209 0.42572947 0.60213602 0.57268352 0.26807265 0.65013057 0.61461504 0.27392500 0.71203754 0.58690761 0.65141812 0.70760377 0.66325509 0.60644692 position of ions in cartesian coordinates (Angst): 10.69869840 10.81052540 6.34103145 11.07877380 8.62958260 8.53754370 13.81778580 10.52298480 6.17937435 17.55918360 6.84449980 4.63727985 15.65187060 7.66260560 6.94758765 15.25318170 4.84994860 4.01494245 10.12768320 10.14857860 8.00693370 12.34691730 11.66707300 6.27406230 6.96963210 9.82104260 8.34620100 5.30205180 8.16120720 10.19637720 6.85083300 6.84724980 7.85829450 17.42486490 7.50719620 6.39453045 17.07999090 5.06291560 4.36840980 19.40572770 9.90980620 6.89723670 19.13720790 12.08727360 8.95990050 18.22213380 12.60510480 6.11976540 10.22729370 11.35398980 9.13514325 8.54111700 9.71120320 7.88678835 12.40338660 12.54273200 7.70817705 12.35972460 12.68171500 4.95389235 18.28612590 6.53043620 7.41409230 18.09265290 9.01593800 6.46626900 17.53885410 4.29041860 5.78220255 17.97141750 4.32288340 3.17048925 6.38292960 8.24679700 8.81841090 6.88639020 7.09715920 6.15465900 3.87682710 9.12778600 10.08898530 18.93966600 11.53179880 7.30159830 18.55760040 12.21700140 4.47526695 20.72067300 12.48465320 9.50833590 10.68870300 10.00147700 5.59064160 9.94867950 11.55074900 6.01055565 10.94070750 11.99732400 8.93913840 10.97900820 7.80906400 7.81058400 10.69903950 8.26792500 9.50526885 12.15017100 8.84882960 8.66145615 14.77802850 11.06142120 6.17385870 13.77407130 9.90235520 5.27116275 13.83424140 9.84772620 7.04415255 13.16301720 13.12785720 7.85814915 13.21747440 12.84779840 4.53093615 6.79842030 10.73490520 9.51623310 6.20580240 10.35340740 7.17932205 4.91603670 6.72677540 10.31903850 5.99416470 8.64832160 11.42471130 8.22876150 6.41273280 8.23138920 5.85700440 5.77863740 8.16315285 7.68056610 7.57480380 5.73482130 6.03213300 7.30889640 5.64426855 3.87143850 10.08015440 10.44424260 3.19704780 9.00780840 9.34251180 16.97583060 7.47967980 3.94843440 18.61818270 6.94668380 4.34298300 18.22886220 5.58911060 7.15068780 15.09103470 8.31366580 6.26666625 15.60438330 8.11158540 7.95356130 15.13940820 6.68883440 6.98330775 14.97450420 3.78724840 3.94565505 14.97413010 5.33231740 3.06436545 14.64028200 5.30653400 4.80683760 17.62056390 3.32385900 5.74825800 17.57568090 4.24213400 2.28975495 20.06656710 9.33755560 8.10606255 20.35702800 9.90469860 5.74590870 18.31020300 13.32605780 9.05505660 18.64432650 11.02720440 9.87944895 16.72924140 12.59181400 6.23104680 18.73177980 13.98324180 6.38594205 18.06408060 11.45367040 4.02108975 19.50391710 12.29230080 4.10887500 21.36112620 11.73815220 9.77127180 21.22811310 13.26510180 9.09670380 -------------------------------------------------------------------------------------------------------- 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 1508455. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7977. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2382 Maximum index for augmentation-charges 4246 (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) : 0.1619593E+04 (-0.4228453E+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 = 15064.03388616 -Hartree energ DENC = -20581.49999998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85567971 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00713239 eigenvalues EBANDS = -932.65412355 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1619.59252692 eV energy without entropy = 1619.58539453 energy(sigma->0) = 1619.59014945 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1319600E+04 (-0.1241490E+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 = 15064.03388616 -Hartree energ DENC = -20581.49999998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85567971 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04020072 eigenvalues EBANDS = -2252.28705885 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 299.99265995 eV energy without entropy = 299.95245923 energy(sigma->0) = 299.97925971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) :-0.6584474E+03 (-0.6549434E+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 = 15064.03388616 -Hartree energ DENC = -20581.49999998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85567971 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01607647 eigenvalues EBANDS = -2910.71034302 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -358.45474847 eV energy without entropy = -358.47082494 energy(sigma->0) = -358.46010729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.7491615E+02 (-0.7463929E+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 = 15064.03388616 -Hartree energ DENC = -20581.49999998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85567971 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03014266 eigenvalues EBANDS = -2985.64055808 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.37089733 eV energy without entropy = -433.40104000 energy(sigma->0) = -433.38094489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1661998E+01 (-0.1659309E+01) number of electron 183.9999956 magnetization augmentation part 8.2902152 magnetization Broyden mixing: rms(total) = 0.42650E+01 rms(broyden)= 0.42625E+01 rms(prec ) = 0.44250E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15064.03388616 -Hartree energ DENC = -20581.49999998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85567971 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03033781 eigenvalues EBANDS = -2987.30275171 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.03289581 eV energy without entropy = -435.06323362 energy(sigma->0) = -435.04300842 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.4600876E+02 (-0.1496853E+02) number of electron 183.9999957 magnetization augmentation part 6.3956888 magnetization Broyden mixing: rms(total) = 0.20840E+01 rms(broyden)= 0.20832E+01 rms(prec ) = 0.21219E+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 = 15064.03388616 -Hartree energ DENC = -21007.72302906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.17603988 PAW double counting = 10130.33132937 -9984.84516808 entropy T*S EENTRO = 0.04465817 eigenvalues EBANDS = -2535.28355796 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.02413593 eV energy without entropy = -389.06879410 energy(sigma->0) = -389.03902199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3502469E+01 (-0.1258153E+01) number of electron 183.9999957 magnetization augmentation part 6.1016606 magnetization Broyden mixing: rms(total) = 0.10421E+01 rms(broyden)= 0.10419E+01 rms(prec ) = 0.10673E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2877 1.2877 1.2877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15064.03388616 -Hartree energ DENC = -21148.20450624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.39576673 PAW double counting = 15046.95582396 -14902.19109922 entropy T*S EENTRO = 0.04703767 eigenvalues EBANDS = -2398.80028143 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.52166677 eV energy without entropy = -385.56870444 energy(sigma->0) = -385.53734599 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1419654E+01 (-0.2874361E+00) number of electron 183.9999957 magnetization augmentation part 6.1978458 magnetization Broyden mixing: rms(total) = 0.43472E+00 rms(broyden)= 0.43464E+00 rms(prec ) = 0.45329E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4585 2.2384 1.0686 1.0686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15064.03388616 -Hartree energ DENC = -21218.43302004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.36523039 PAW double counting = 17269.23533398 -17124.68154790 entropy T*S EENTRO = 0.02392038 eigenvalues EBANDS = -2330.88752087 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.10201230 eV energy without entropy = -384.12593268 energy(sigma->0) = -384.10998576 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.5684638E+00 (-0.7296561E-01) number of electron 183.9999957 magnetization augmentation part 6.1699812 magnetization Broyden mixing: rms(total) = 0.12030E+00 rms(broyden)= 0.12008E+00 rms(prec ) = 0.14131E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3364 2.2982 1.1144 0.9664 0.9664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15064.03388616 -Hartree energ DENC = -21297.13662048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.45072153 PAW double counting = 18914.53474922 -18770.27693612 entropy T*S EENTRO = 0.03534180 eigenvalues EBANDS = -2255.41639626 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53354855 eV energy without entropy = -383.56889035 energy(sigma->0) = -383.54532915 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.5021580E-01 (-0.5729885E-01) number of electron 183.9999957 magnetization augmentation part 6.1597201 magnetization Broyden mixing: rms(total) = 0.78407E-01 rms(broyden)= 0.78251E-01 rms(prec ) = 0.94427E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2529 2.2571 1.3385 1.0128 1.0128 0.6432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15064.03388616 -Hartree energ DENC = -21316.18070566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.05040245 PAW double counting = 19029.10565006 -18884.82284342 entropy T*S EENTRO = 0.02394355 eigenvalues EBANDS = -2236.93537148 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48333275 eV energy without entropy = -383.50727629 energy(sigma->0) = -383.49131393 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.2472617E-01 (-0.3165848E-02) number of electron 183.9999957 magnetization augmentation part 6.1560604 magnetization Broyden mixing: rms(total) = 0.62078E-01 rms(broyden)= 0.62043E-01 rms(prec ) = 0.76777E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3148 2.0048 2.0048 1.0872 1.0872 0.8523 0.8523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15064.03388616 -Hartree energ DENC = -21328.57640861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.30016699 PAW double counting = 19023.49031433 -18879.15795342 entropy T*S EENTRO = 0.03253640 eigenvalues EBANDS = -2224.82285403 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45860657 eV energy without entropy = -383.49114297 energy(sigma->0) = -383.46945204 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) : 0.2271770E-01 (-0.1187396E-01) number of electron 183.9999957 magnetization augmentation part 6.1547487 magnetization Broyden mixing: rms(total) = 0.79155E-01 rms(broyden)= 0.78907E-01 rms(prec ) = 0.90109E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2179 2.2125 1.7014 1.2475 1.2475 0.9875 0.7565 0.3725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15064.03388616 -Hartree energ DENC = -21348.34824997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.67218521 PAW double counting = 19010.45310290 -18866.05681745 entropy T*S EENTRO = 0.04171772 eigenvalues EBANDS = -2205.47341905 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43588888 eV energy without entropy = -383.47760660 energy(sigma->0) = -383.44979478 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.1071928E-01 (-0.7925068E-02) number of electron 183.9999957 magnetization augmentation part 6.1526107 magnetization Broyden mixing: rms(total) = 0.42350E-01 rms(broyden)= 0.42103E-01 rms(prec ) = 0.51494E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2310 2.4763 2.4763 1.1370 1.1370 0.9216 0.6622 0.6622 0.3759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15064.03388616 -Hartree energ DENC = -21354.15578942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.78710921 PAW double counting = 19017.52735537 -18873.12146179 entropy T*S EENTRO = 0.03962073 eigenvalues EBANDS = -2199.77759547 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42516960 eV energy without entropy = -383.46479033 energy(sigma->0) = -383.43837651 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.1248825E-02 (-0.1414320E-02) number of electron 183.9999957 magnetization augmentation part 6.1530486 magnetization Broyden mixing: rms(total) = 0.32481E-01 rms(broyden)= 0.32427E-01 rms(prec ) = 0.40337E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2520 2.6230 2.6230 1.0945 1.0945 0.9328 0.9328 0.8283 0.8283 0.3104 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15064.03388616 -Hartree energ DENC = -21365.63986407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.95799496 PAW double counting = 18991.30358044 -18846.86018788 entropy T*S EENTRO = 0.04049156 eigenvalues EBANDS = -2188.50152753 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42392077 eV energy without entropy = -383.46441233 energy(sigma->0) = -383.43741796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.3801245E-02 (-0.5524924E-03) number of electron 183.9999957 magnetization augmentation part 6.1508199 magnetization Broyden mixing: rms(total) = 0.23868E-01 rms(broyden)= 0.23861E-01 rms(prec ) = 0.30082E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3157 3.2584 2.5500 1.2662 1.2662 1.0598 1.0598 0.9586 0.7106 0.7106 0.3171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15064.03388616 -Hartree energ DENC = -21373.90998889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.07519284 PAW double counting = 18981.40037576 -18836.94899311 entropy T*S EENTRO = 0.03985455 eigenvalues EBANDS = -2180.35975492 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42772202 eV energy without entropy = -383.46757657 energy(sigma->0) = -383.44100687 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1044253E-01 (-0.1410365E-02) number of electron 183.9999957 magnetization augmentation part 6.1493735 magnetization Broyden mixing: rms(total) = 0.20689E-01 rms(broyden)= 0.20584E-01 rms(prec ) = 0.24912E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3158 3.4858 2.5450 1.4673 1.4673 1.0324 1.0324 0.9214 0.9214 0.6423 0.6423 0.3167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15064.03388616 -Hartree energ DENC = -21383.93831062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18202955 PAW double counting = 18961.81880126 -18817.35611714 entropy T*S EENTRO = 0.04149898 eigenvalues EBANDS = -2170.46165834 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43816455 eV energy without entropy = -383.47966353 energy(sigma->0) = -383.45199754 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1001545E-01 (-0.4598989E-03) number of electron 183.9999957 magnetization augmentation part 6.1488619 magnetization Broyden mixing: rms(total) = 0.26516E-01 rms(broyden)= 0.26357E-01 rms(prec ) = 0.30481E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3231 3.7250 2.4904 1.5703 1.5703 1.1252 1.1252 1.0951 0.8270 0.8270 0.8058 0.3156 0.4000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15064.03388616 -Hartree energ DENC = -21388.81507909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21086273 PAW double counting = 18954.30618772 -18809.84209817 entropy T*S EENTRO = 0.03968868 eigenvalues EBANDS = -2165.62333364 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44818000 eV energy without entropy = -383.48786868 energy(sigma->0) = -383.46140956 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7967081E-02 (-0.1923218E-03) number of electron 183.9999957 magnetization augmentation part 6.1497401 magnetization Broyden mixing: rms(total) = 0.85419E-02 rms(broyden)= 0.84874E-02 rms(prec ) = 0.10690E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4087 4.6939 2.4331 2.1333 1.3517 1.3517 1.0979 1.0979 0.9921 0.8220 0.8220 0.7766 0.3159 0.4255 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15064.03388616 -Hartree energ DENC = -21392.62842313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22997822 PAW double counting = 18952.91555038 -18808.44784205 entropy T*S EENTRO = 0.04033467 eigenvalues EBANDS = -2161.84133692 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45614708 eV energy without entropy = -383.49648175 energy(sigma->0) = -383.46959197 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.7820810E-02 (-0.1273135E-03) number of electron 183.9999957 magnetization augmentation part 6.1493597 magnetization Broyden mixing: rms(total) = 0.45247E-02 rms(broyden)= 0.44950E-02 rms(prec ) = 0.58022E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4385 5.2949 2.5050 2.2706 1.4254 1.0881 1.0881 1.2576 1.2576 0.7939 0.7939 0.9010 0.7196 0.3159 0.4265 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15064.03388616 -Hartree energ DENC = -21396.84610815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25752958 PAW double counting = 18950.15365790 -18805.68494804 entropy T*S EENTRO = 0.04056626 eigenvalues EBANDS = -2157.66025720 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46396789 eV energy without entropy = -383.50453415 energy(sigma->0) = -383.47748998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.5079112E-02 (-0.3655767E-04) number of electron 183.9999957 magnetization augmentation part 6.1492440 magnetization Broyden mixing: rms(total) = 0.58707E-02 rms(broyden)= 0.58444E-02 rms(prec ) = 0.68146E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5024 5.9825 2.5922 2.5922 1.5317 1.5317 1.2389 1.0663 1.0663 0.9078 0.9078 0.8215 0.8215 0.7375 0.3159 0.4225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15064.03388616 -Hartree energ DENC = -21398.22418268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25775773 PAW double counting = 18951.62199954 -18807.15299118 entropy T*S EENTRO = 0.04098630 eigenvalues EBANDS = -2156.28820848 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46904700 eV energy without entropy = -383.51003331 energy(sigma->0) = -383.48270911 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.5480862E-02 (-0.3021893E-04) number of electron 183.9999957 magnetization augmentation part 6.1489303 magnetization Broyden mixing: rms(total) = 0.43577E-02 rms(broyden)= 0.43209E-02 rms(prec ) = 0.51264E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5662 6.7441 3.2403 2.3804 1.7015 1.7015 1.2250 1.0909 1.0909 1.0117 1.0117 0.8267 0.8267 0.7352 0.7352 0.3159 0.4211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15064.03388616 -Hartree energ DENC = -21399.30600778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25372161 PAW double counting = 18955.70414913 -18811.23528536 entropy T*S EENTRO = 0.04057857 eigenvalues EBANDS = -2155.20727579 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47452787 eV energy without entropy = -383.51510644 energy(sigma->0) = -383.48805406 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.3459184E-02 (-0.1991437E-04) number of electron 183.9999957 magnetization augmentation part 6.1489235 magnetization Broyden mixing: rms(total) = 0.25036E-02 rms(broyden)= 0.25023E-02 rms(prec ) = 0.28949E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6008 7.2182 3.5047 2.3971 1.8613 1.8613 1.1194 1.1194 1.2531 1.0257 1.0257 0.8494 0.8494 0.8782 0.7983 0.7160 0.3159 0.4214 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15064.03388616 -Hartree energ DENC = -21399.82550797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24831760 PAW double counting = 18957.35357687 -18812.88452657 entropy T*S EENTRO = 0.04072861 eigenvalues EBANDS = -2154.68616734 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47798705 eV energy without entropy = -383.51871566 energy(sigma->0) = -383.49156325 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1844204E-02 (-0.1031288E-04) number of electron 183.9999957 magnetization augmentation part 6.1489055 magnetization Broyden mixing: rms(total) = 0.85954E-03 rms(broyden)= 0.84670E-03 rms(prec ) = 0.10908E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6187 7.5899 3.8213 2.1408 2.1408 1.5680 1.5680 1.1146 1.1146 1.1152 1.1152 1.0684 0.8382 0.8382 0.8829 0.7421 0.7421 0.3159 0.4214 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15064.03388616 -Hartree energ DENC = -21400.03309551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24609882 PAW double counting = 18958.03174141 -18813.56286484 entropy T*S EENTRO = 0.04084147 eigenvalues EBANDS = -2154.47814438 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47983125 eV energy without entropy = -383.52067273 energy(sigma->0) = -383.49344508 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.1071749E-02 (-0.4097964E-05) number of electron 183.9999957 magnetization augmentation part 6.1489712 magnetization Broyden mixing: rms(total) = 0.82131E-03 rms(broyden)= 0.81811E-03 rms(prec ) = 0.96714E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6691 7.9720 4.0811 2.4722 2.4722 1.6490 1.6490 1.1453 1.1453 1.0611 1.0611 1.1797 0.8338 0.8338 0.9691 0.9691 0.7407 0.7407 0.3159 0.4213 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15064.03388616 -Hartree energ DENC = -21400.07986256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24318752 PAW double counting = 18958.00141900 -18813.53218049 entropy T*S EENTRO = 0.04089216 eigenvalues EBANDS = -2154.42995040 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48090300 eV energy without entropy = -383.52179516 energy(sigma->0) = -383.49453372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 244 total energy-change (2. order) :-0.5704270E-03 (-0.2309538E-05) number of electron 183.9999957 magnetization augmentation part 6.1489777 magnetization Broyden mixing: rms(total) = 0.91592E-03 rms(broyden)= 0.91459E-03 rms(prec ) = 0.10637E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7004 8.2792 4.5288 2.5822 2.5822 1.7624 1.7624 1.1600 1.1600 1.1020 1.1020 1.1124 1.1124 1.0235 0.8354 0.8354 0.8369 0.7472 0.7472 0.3159 0.4213 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15064.03388616 -Hartree energ DENC = -21400.11155193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24226697 PAW double counting = 18957.83412177 -18813.36465692 entropy T*S EENTRO = 0.04092102 eigenvalues EBANDS = -2154.39816611 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48147343 eV energy without entropy = -383.52239445 energy(sigma->0) = -383.49511377 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3214487E-03 (-0.1284024E-05) number of electron 183.9999957 magnetization augmentation part 6.1489542 magnetization Broyden mixing: rms(total) = 0.35618E-03 rms(broyden)= 0.35396E-03 rms(prec ) = 0.42300E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7289 8.5602 5.0836 2.7766 2.5449 1.7586 1.7586 1.2355 1.2355 1.1577 1.1577 1.1875 1.0482 1.0482 0.8416 0.8416 0.9199 0.9199 0.7468 0.7468 0.3159 0.4213 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15064.03388616 -Hartree energ DENC = -21400.11509761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24166572 PAW double counting = 18957.61176660 -18813.14239583 entropy T*S EENTRO = 0.04090054 eigenvalues EBANDS = -2154.39422607 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48179488 eV energy without entropy = -383.52269542 energy(sigma->0) = -383.49542839 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.1306866E-03 (-0.5677987E-06) number of electron 183.9999957 magnetization augmentation part 6.1489327 magnetization Broyden mixing: rms(total) = 0.20558E-03 rms(broyden)= 0.20499E-03 rms(prec ) = 0.25912E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7457 8.6502 5.3171 3.0265 2.6140 1.8267 1.8267 1.3169 1.3169 1.1475 1.1475 1.0876 1.0876 1.1432 1.1432 1.0177 0.8348 0.8348 0.8248 0.7528 0.7528 0.3159 0.4213 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15064.03388616 -Hartree energ DENC = -21400.12556734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24164923 PAW double counting = 18957.56376838 -18813.09450256 entropy T*S EENTRO = 0.04090508 eigenvalues EBANDS = -2154.38377012 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48192556 eV energy without entropy = -383.52283064 energy(sigma->0) = -383.49556059 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.9145033E-04 (-0.3811673E-06) number of electron 183.9999957 magnetization augmentation part 6.1489277 magnetization Broyden mixing: rms(total) = 0.31383E-03 rms(broyden)= 0.31357E-03 rms(prec ) = 0.35101E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7673 8.7314 5.6926 3.1222 2.4766 2.3880 1.6482 1.6482 1.2699 1.2699 1.1495 1.1495 1.2952 1.0648 1.0648 0.8389 0.8389 0.9490 0.9490 0.8688 0.7478 0.7478 0.3159 0.4213 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15064.03388616 -Hartree energ DENC = -21400.12718041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24161642 PAW double counting = 18957.22675267 -18812.75747444 entropy T*S EENTRO = 0.04091425 eigenvalues EBANDS = -2154.38223726 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48201702 eV energy without entropy = -383.52293126 energy(sigma->0) = -383.49565510 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.4286700E-04 (-0.1804008E-06) number of electron 183.9999957 magnetization augmentation part 6.1489261 magnetization Broyden mixing: rms(total) = 0.14649E-03 rms(broyden)= 0.14433E-03 rms(prec ) = 0.16772E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7997 8.8280 5.9570 3.5731 2.6802 2.4676 1.6731 1.6731 1.3278 1.3278 1.1587 1.1587 1.2786 1.1233 1.1233 0.8388 0.8388 1.0325 1.0325 0.9857 0.8779 0.7501 0.7501 0.3159 0.4213 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15064.03388616 -Hartree energ DENC = -21400.12611246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24156134 PAW double counting = 18957.27855452 -18812.80930735 entropy T*S EENTRO = 0.04089964 eigenvalues EBANDS = -2154.38324732 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48205988 eV energy without entropy = -383.52295952 energy(sigma->0) = -383.49569309 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.2921804E-04 (-0.2167484E-06) number of electron 183.9999957 magnetization augmentation part 6.1489250 magnetization Broyden mixing: rms(total) = 0.22547E-03 rms(broyden)= 0.22519E-03 rms(prec ) = 0.24326E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7935 8.8584 6.1772 3.8873 2.7406 2.4579 2.0116 1.2598 1.2598 1.4194 1.4194 1.1538 1.1538 1.2261 1.2261 0.3159 1.0271 1.0271 0.4213 0.8394 0.8394 0.9615 0.8727 0.7504 0.7504 0.7806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15064.03388616 -Hartree energ DENC = -21400.12850238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24156942 PAW double counting = 18957.27265390 -18812.80338896 entropy T*S EENTRO = 0.04089707 eigenvalues EBANDS = -2154.38090992 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48208910 eV energy without entropy = -383.52298617 energy(sigma->0) = -383.49572146 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6890097E-05 (-0.4907806E-07) number of electron 183.9999957 magnetization augmentation part 6.1489250 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15064.03388616 -Hartree energ DENC = -21400.13024655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24158007 PAW double counting = 18957.28902527 -18812.81977185 entropy T*S EENTRO = 0.04090100 eigenvalues EBANDS = -2154.37917569 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48209599 eV energy without entropy = -383.52299699 energy(sigma->0) = -383.49572966 -------------------------------------------------------------------------------------------------------- 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 -57.6068 2 -57.5307 3 -57.8821 4 -57.7055 5 -57.5823 6 -58.0391 7 -93.1745 8 -93.4519 9 -93.2990 10 -93.0162 11 -92.9709 12 -93.2321 13 -93.6037 14 -93.2865 15 -93.0320 16 -93.1599 17 -79.4736 18 -79.9196 19 -80.4001 20 -80.1464 21 -79.5624 22 -79.9318 23 -80.5190 24 -80.2945 25 -72.1840 26 -72.3653 27 -72.5069 28 -72.1423 29 -72.6153 30 -72.4088 31 -41.7143 32 -41.6381 33 -43.5240 34 -41.3412 35 -41.2879 36 -41.3707 37 -41.7124 38 -41.7624 39 -41.6963 40 -44.7429 41 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0.947E-04 -.777E-04 0.250E+02 -.350E+02 0.148E+01 -.280E+02 0.350E+02 -.125E+01 0.298E+01 0.389E-02 -.230E+00 0.855E-04 -.307E-04 0.510E-04 -.230E+02 -.647E+02 0.783E+00 0.240E+02 0.675E+02 -.253E+00 -.102E+01 -.285E+01 -.529E+00 0.181E-04 -.110E-03 0.770E-04 0.192E+02 0.325E+02 0.664E+02 -.228E+02 -.379E+02 -.697E+02 0.356E+01 0.536E+01 0.328E+01 -.172E-04 -.241E-04 0.541E-04 -.894E+02 -.252E+02 0.536E+02 0.960E+02 0.258E+02 -.562E+02 -.666E+01 -.616E+00 0.265E+01 0.989E-05 -.144E-04 0.754E-04 -.785E+02 0.418E+02 -.376E+02 0.830E+02 -.470E+02 0.396E+02 -.448E+01 0.524E+01 -.196E+01 -.293E-03 0.284E-03 -.124E-03 -.673E+02 -.728E+02 0.139E+02 0.709E+02 0.783E+02 -.167E+02 -.355E+01 -.556E+01 0.281E+01 -.248E-03 -.326E-03 0.146E-03 ----------------------------------------------------------------------------------------------- -.427E+02 0.217E+02 0.930E+02 0.441E-12 -.526E-12 0.306E-12 0.428E+02 -.216E+02 -.930E+02 0.502E-02 0.369E-02 0.329E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.69870 10.81053 6.34103 -0.010019 0.013638 -0.002800 11.07877 8.62958 8.53754 -0.008990 -0.003783 -0.000454 13.81779 10.52298 6.17937 -0.034257 0.024677 -0.010931 17.55918 6.84450 4.63728 0.010083 -0.019477 0.000069 15.65187 7.66261 6.94759 -0.009326 -0.013940 0.037601 15.25318 4.84995 4.01494 -0.005833 -0.006465 0.002009 10.12768 10.14858 8.00693 0.030372 0.008841 -0.008239 12.34692 11.66707 6.27406 0.015708 0.032658 -0.014248 6.96963 9.82104 8.34620 0.024404 0.019449 -0.014214 5.30205 8.16121 10.19638 0.008521 -0.000729 0.012878 6.85083 6.84725 7.85829 0.002210 -0.008063 -0.004287 17.42486 7.50720 6.39453 -0.021932 0.010496 0.021151 17.07999 5.06292 4.36841 0.001288 0.007797 -0.004245 19.40573 9.90981 6.89724 0.012295 0.052438 -0.039476 19.13721 12.08727 8.95990 0.024452 -0.005878 -0.063437 18.22213 12.60510 6.11977 0.005767 0.006018 -0.009021 10.22729 11.35399 9.13514 0.005785 0.015811 0.008361 8.54112 9.71120 7.88679 -0.046120 -0.007984 0.004661 12.40339 12.54273 7.70818 -0.016982 0.031712 -0.029231 12.35972 12.68171 4.95389 -0.003262 0.023606 0.020269 18.28613 6.53044 7.41409 0.071331 -0.004906 -0.004092 18.09265 9.01594 6.46627 -0.019174 -0.055983 0.005979 17.53885 4.29042 5.78220 0.002196 0.010115 0.005531 17.97142 4.32288 3.17049 0.011054 -0.002057 0.007442 6.38293 8.24680 8.81841 -0.002500 -0.002263 -0.000598 6.88639 7.09716 6.15466 0.006793 0.005748 0.003180 3.87683 9.12779 10.08899 0.004301 0.007205 0.007359 18.93967 11.53180 7.30160 0.017084 0.002764 0.052488 18.55760 12.21700 4.47527 0.020137 0.019113 -0.005449 20.72067 12.48465 9.50834 -0.005768 -0.015241 0.002681 10.68870 10.00148 5.59064 0.005003 0.009455 -0.000101 9.94868 11.55075 6.01056 -0.036349 -0.003803 -0.004611 10.94071 11.99732 8.93914 -0.008480 -0.009141 0.002559 10.97901 7.80906 7.81058 -0.001052 0.000007 0.000857 10.69904 8.26792 9.50527 0.001080 0.001536 -0.001187 12.15017 8.84883 8.66146 0.000004 0.002121 -0.001096 14.77803 11.06142 6.17386 0.006057 0.048080 -0.009633 13.77407 9.90236 5.27116 -0.014587 0.015917 -0.014797 13.83424 9.84773 7.04415 -0.025883 -0.005719 0.040533 13.16302 13.12786 7.85815 -0.012293 0.002624 0.005077 13.21747 12.84780 4.53094 -0.041375 0.007667 0.011578 6.79842 10.73491 9.51623 -0.004238 -0.003078 -0.004349 6.20580 10.35341 7.17932 0.001714 -0.005926 0.008219 4.91604 6.72678 10.31904 0.000931 0.003594 0.003113 5.99416 8.64832 11.42471 -0.000962 0.000965 -0.005616 8.22876 6.41273 8.23139 -0.003885 0.001851 -0.004264 5.85700 5.77864 8.16315 0.001569 0.002482 -0.001732 7.68057 7.57480 5.73482 -0.009747 -0.002382 0.000575 6.03213 7.30890 5.64427 -0.001985 0.005321 -0.002573 3.87144 10.08015 10.44424 0.001907 -0.000513 -0.002350 3.19705 9.00781 9.34251 -0.005760 0.000010 -0.003100 16.97583 7.47968 3.94843 0.003793 0.005377 0.016551 18.61818 6.94668 4.34298 0.021824 -0.001525 -0.021044 18.22886 5.58911 7.15069 0.022443 -0.042856 0.008017 15.09103 8.31367 6.26667 -0.012578 -0.023196 -0.029087 15.60438 8.11159 7.95356 0.007867 -0.059796 -0.047878 15.13941 6.68883 6.98331 0.061675 -0.015552 0.029309 14.97450 3.78725 3.94566 0.006590 0.001142 0.002164 14.97413 5.33232 3.06437 -0.001634 -0.001789 0.004821 14.64028 5.30653 4.80684 0.003720 -0.002640 0.000550 17.62056 3.32386 5.74826 0.007467 -0.009231 -0.000970 17.57568 4.24213 2.28975 -0.004430 -0.001474 -0.014729 20.06657 9.33756 8.10606 0.009400 -0.015417 0.017682 20.35703 9.90470 5.74591 -0.009583 -0.008899 0.012186 18.31020 13.32606 9.05506 -0.009002 0.024042 -0.000405 18.64433 11.02720 9.87945 -0.008603 -0.034567 0.028192 16.72924 12.59181 6.23105 -0.002522 -0.000612 0.004280 18.73178 13.98324 6.38594 -0.005533 -0.012102 0.000201 18.06408 11.45367 4.02109 -0.035947 -0.032651 -0.022439 19.50392 12.29230 4.10887 0.005621 0.000970 0.007925 21.36113 11.73815 9.77127 -0.006666 0.025754 -0.007967 21.22811 13.26510 9.09670 0.004808 -0.011358 0.014601 ----------------------------------------------------------------------------------- total drift: 0.022504 0.034570 -0.001369 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4820959903 eV energy without entropy= -383.5229969923 energy(sigma->0) = -383.49572966 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.179 2 0.672 1.504 0.017 2.193 3 0.673 1.509 0.017 2.199 4 0.672 1.492 0.013 2.177 5 0.673 1.508 0.017 2.198 6 0.672 1.504 0.017 2.192 7 0.666 0.959 0.335 1.960 8 0.672 0.962 0.318 1.952 9 0.674 0.964 0.272 1.911 10 0.678 0.982 0.237 1.897 11 0.679 0.981 0.235 1.895 12 0.667 0.961 0.336 1.964 13 0.672 0.958 0.318 1.948 14 0.674 0.967 0.273 1.914 15 0.678 0.982 0.237 1.898 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 4.201 20 1.246 2.942 0.011 4.198 21 1.245 2.947 0.011 4.203 22 1.235 2.973 0.005 4.213 23 1.242 2.951 0.010 4.203 24 1.245 2.945 0.010 4.200 25 0.976 2.190 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 2.198 0.006 3.178 29 0.962 2.237 0.014 3.214 30 0.964 2.235 0.014 3.213 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.149 0.006 0.000 0.155 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 0.159 0.002 0.000 0.161 54 0.149 0.006 0.000 0.156 55 0.163 0.002 0.000 0.165 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 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.79 3.04 91.93 total amount of memory used by VASP MPI-rank0 1508455. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7977. 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): 309.295 User time (sec): 305.124 System time (sec): 4.171 Elapsed time (sec): 309.410 Maximum memory used (kb): 2876940. Average memory used (kb): N/A Minor page faults: 247752 Major page faults: 0 Voluntary context switches: 3354