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 09:47:05 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.208 0.528 0.314- 31 1.10 32 1.11 8 1.86 7 1.89 2 0.259 0.397 0.266- 36 1.10 34 1.10 35 1.10 7 1.87 3 0.130 0.457 0.215- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.654 0.638 0.498- 53 1.10 52 1.10 13 1.86 12 1.88 5 0.558 0.580 0.504- 55 1.10 56 1.10 57 1.11 12 1.86 6 0.603 0.775 0.498- 58 1.10 60 1.10 59 1.10 13 1.87 7 0.262 0.491 0.272- 18 1.64 17 1.65 2 1.87 1 1.89 8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.353 0.540 0.349- 42 1.48 43 1.50 18 1.66 25 1.74 10 0.442 0.475 0.347- 44 1.49 45 1.50 27 1.73 25 1.74 11 0.368 0.424 0.473- 46 1.50 47 1.50 26 1.72 25 1.75 12 0.614 0.575 0.452- 21 1.65 22 1.66 5 1.86 4 1.88 13 0.651 0.725 0.453- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.643 0.421 0.447- 63 1.48 64 1.50 22 1.65 28 1.73 15 0.578 0.320 0.375- 66 1.47 65 1.49 30 1.72 28 1.81 16 0.572 0.365 0.570- 68 1.48 67 1.50 28 1.72 29 1.75 17 0.274 0.521 0.173- 33 0.99 7 1.65 18 0.302 0.512 0.342- 7 1.64 9 1.66 19 0.186 0.563 0.139- 40 0.97 8 1.68 20 0.126 0.598 0.262- 41 0.97 8 1.67 21 0.609 0.583 0.343- 54 0.97 12 1.65 22 0.634 0.500 0.475- 14 1.65 12 1.66 23 0.647 0.713 0.343- 61 0.97 13 1.68 24 0.698 0.767 0.469- 62 0.97 13 1.67 25 0.388 0.477 0.390- 10 1.74 9 1.74 11 1.75 26 0.338 0.460 0.559- 49 1.01 48 1.02 11 1.72 27 0.462 0.556 0.350- 51 1.01 50 1.02 10 1.73 28 0.598 0.370 0.467- 16 1.72 14 1.73 15 1.81 29 0.608 0.385 0.657- 69 1.04 70 1.06 16 1.75 30 0.612 0.257 0.338- 72 1.00 71 1.02 15 1.72 31 0.196 0.500 0.373- 1 1.10 32 0.216 0.579 0.337- 1 1.11 33 0.249 0.544 0.143- 17 0.99 34 0.254 0.374 0.332- 2 1.10 35 0.291 0.378 0.239- 2 1.10 36 0.233 0.381 0.221- 2 1.10 37 0.103 0.464 0.165- 3 1.10 38 0.114 0.440 0.277- 3 1.10 39 0.152 0.417 0.192- 3 1.10 40 0.167 0.586 0.096- 19 0.97 41 0.098 0.585 0.287- 20 0.97 42 0.370 0.561 0.260- 9 1.48 43 0.352 0.599 0.411- 9 1.50 44 0.466 0.424 0.400- 10 1.49 45 0.444 0.456 0.250- 10 1.50 46 0.336 0.374 0.432- 11 1.50 47 0.407 0.389 0.512- 11 1.50 48 0.307 0.477 0.547- 26 1.02 49 0.354 0.492 0.602- 26 1.01 50 0.487 0.569 0.308- 27 1.02 51 0.466 0.579 0.410- 27 1.01 52 0.649 0.640 0.571- 4 1.10 53 0.688 0.621 0.486- 4 1.10 54 0.622 0.624 0.319- 21 0.97 55 0.558 0.572 0.577- 5 1.10 56 0.537 0.541 0.474- 5 1.10 57 0.542 0.629 0.491- 5 1.11 58 0.602 0.826 0.469- 6 1.10 59 0.605 0.781 0.571- 6 1.10 60 0.570 0.751 0.483- 6 1.10 61 0.654 0.751 0.304- 23 0.97 62 0.698 0.802 0.515- 24 0.97 63 0.655 0.416 0.351- 14 1.48 64 0.683 0.401 0.503- 14 1.50 65 0.536 0.289 0.410- 15 1.49 66 0.570 0.363 0.298- 15 1.47 67 0.535 0.414 0.580- 16 1.50 68 0.556 0.296 0.584- 16 1.48 69 0.614 0.435 0.674- 29 1.04 70 0.636 0.355 0.673- 29 1.06 71 0.637 0.268 0.294- 30 1.02 72 0.622 0.219 0.378- 30 1.00 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) 0.208115640 0.528128610 0.313758760 0.259490950 0.397406990 0.266239910 0.129503530 0.457183280 0.215261790 0.653543070 0.638353390 0.498321710 0.557644610 0.579691520 0.504348870 0.602597160 0.775070830 0.497627830 0.262075210 0.490643100 0.272239810 0.161446560 0.536550030 0.233125530 0.353422280 0.540418020 0.348724700 0.441500780 0.475102360 0.347132280 0.367575440 0.423587770 0.472730040 0.613813010 0.574826190 0.452010750 0.650524340 0.725120500 0.453220340 0.643407490 0.421251790 0.446683070 0.578083480 0.319827720 0.375217530 0.572480660 0.364679850 0.569521080 0.273937690 0.521246360 0.172927180 0.301753510 0.511709310 0.342023090 0.185709800 0.562807010 0.138841780 0.126298870 0.597616220 0.261708810 0.608953550 0.583181590 0.342865350 0.634026750 0.499740050 0.475432500 0.647232940 0.713333040 0.342621690 0.697843150 0.766942600 0.469249240 0.387762980 0.477476000 0.390495290 0.338309290 0.460495490 0.558506140 0.461929710 0.555885950 0.349802450 0.598118620 0.370059080 0.467149930 0.608194720 0.384848480 0.657374590 0.612381610 0.256767130 0.338309090 0.196492640 0.500001770 0.372501350 0.216102290 0.579076230 0.337421330 0.248876070 0.544021200 0.143243880 0.254121830 0.374061110 0.331892520 0.291171310 0.378081470 0.239426620 0.232726530 0.380878540 0.221199080 0.103164420 0.463882100 0.165163280 0.113750620 0.439919220 0.277429590 0.151551940 0.416866940 0.191874740 0.166941630 0.585991820 0.096081680 0.097692150 0.584652650 0.286659980 0.369955240 0.561369860 0.259802580 0.351892120 0.599336510 0.410811410 0.466366900 0.424001480 0.399633770 0.443511410 0.455851200 0.250438060 0.336218290 0.373846880 0.432461180 0.407207350 0.388715430 0.512009200 0.306619920 0.477024070 0.546667520 0.353835040 0.491718840 0.601731410 0.487185900 0.569023970 0.307912710 0.465972740 0.578607560 0.409705420 0.649060430 0.639744780 0.571340770 0.687780990 0.620525920 0.485876380 0.622294870 0.623727510 0.319299350 0.557707820 0.571910030 0.576760830 0.536823250 0.540675970 0.473659250 0.541867630 0.628680140 0.490530890 0.601600210 0.825501790 0.468507620 0.604753880 0.780684880 0.570543460 0.570435620 0.750913380 0.483079340 0.654022920 0.750895270 0.304482250 0.697920240 0.801902160 0.514510570 0.654593720 0.416321550 0.351139420 0.682613610 0.400981440 0.502641510 0.536317790 0.288867650 0.410363550 0.569954130 0.363279120 0.297888860 0.535274650 0.413910160 0.579531430 0.556431520 0.295574200 0.583963030 0.614362310 0.434505230 0.673974410 0.636082380 0.354651860 0.672533260 0.637002050 0.268321640 0.293653130 0.621744250 0.218848910 0.377990350 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) 0.20811564 0.52812861 0.31375876 0.25949095 0.39740699 0.26623991 0.12950353 0.45718328 0.21526179 0.65354307 0.63835339 0.49832171 0.55764461 0.57969152 0.50434887 0.60259716 0.77507083 0.49762783 0.26207521 0.49064310 0.27223981 0.16144656 0.53655003 0.23312553 0.35342228 0.54041802 0.34872470 0.44150078 0.47510236 0.34713228 0.36757544 0.42358777 0.47273004 0.61381301 0.57482619 0.45201075 0.65052434 0.72512050 0.45322034 0.64340749 0.42125179 0.44668307 0.57808348 0.31982772 0.37521753 0.57248066 0.36467985 0.56952108 0.27393769 0.52124636 0.17292718 0.30175351 0.51170931 0.34202309 0.18570980 0.56280701 0.13884178 0.12629887 0.59761622 0.26170881 0.60895355 0.58318159 0.34286535 0.63402675 0.49974005 0.47543250 0.64723294 0.71333304 0.34262169 0.69784315 0.76694260 0.46924924 0.38776298 0.47747600 0.39049529 0.33830929 0.46049549 0.55850614 0.46192971 0.55588595 0.34980245 0.59811862 0.37005908 0.46714993 0.60819472 0.38484848 0.65737459 0.61238161 0.25676713 0.33830909 0.19649264 0.50000177 0.37250135 0.21610229 0.57907623 0.33742133 0.24887607 0.54402120 0.14324388 0.25412183 0.37406111 0.33189252 0.29117131 0.37808147 0.23942662 0.23272653 0.38087854 0.22119908 0.10316442 0.46388210 0.16516328 0.11375062 0.43991922 0.27742959 0.15155194 0.41686694 0.19187474 0.16694163 0.58599182 0.09608168 0.09769215 0.58465265 0.28665998 0.36995524 0.56136986 0.25980258 0.35189212 0.59933651 0.41081141 0.46636690 0.42400148 0.39963377 0.44351141 0.45585120 0.25043806 0.33621829 0.37384688 0.43246118 0.40720735 0.38871543 0.51200920 0.30661992 0.47702407 0.54666752 0.35383504 0.49171884 0.60173141 0.48718590 0.56902397 0.30791271 0.46597274 0.57860756 0.40970542 0.64906043 0.63974478 0.57134077 0.68778099 0.62052592 0.48587638 0.62229487 0.62372751 0.31929935 0.55770782 0.57191003 0.57676083 0.53682325 0.54067597 0.47365925 0.54186763 0.62868014 0.49053089 0.60160021 0.82550179 0.46850762 0.60475388 0.78068488 0.57054346 0.57043562 0.75091338 0.48307934 0.65402292 0.75089527 0.30448225 0.69792024 0.80190216 0.51451057 0.65459372 0.41632155 0.35113942 0.68261361 0.40098144 0.50264151 0.53631779 0.28886765 0.41036355 0.56995413 0.36327912 0.29788886 0.53527465 0.41391016 0.57953143 0.55643152 0.29557420 0.58396303 0.61436231 0.43450523 0.67397441 0.63608238 0.35465186 0.67253326 0.63700205 0.26832164 0.29365313 0.62174425 0.21884891 0.37799035 position of ions in cartesian coordinates (Angst): 6.24346920 10.56257220 4.70638140 7.78472850 7.94813980 3.99359865 3.88510590 9.14366560 3.22892685 19.60629210 12.76706780 7.47482565 16.72933830 11.59383040 7.56523305 18.07791480 15.50141660 7.46441745 7.86225630 9.81286200 4.08359715 4.84339680 10.73100060 3.49688295 10.60266840 10.80836040 5.23087050 13.24502340 9.50204720 5.20698420 11.02726320 8.47175540 7.09095060 18.41439030 11.49652380 6.78016125 19.51573020 14.50241000 6.79830510 19.30222470 8.42503580 6.70024605 17.34250440 6.39655440 5.62826295 17.17441980 7.29359700 8.54281620 8.21813070 10.42492720 2.59390770 9.05260530 10.23418620 5.13034635 5.57129400 11.25614020 2.08262670 3.78896610 11.95232440 3.92563215 18.26860650 11.66363180 5.14298025 19.02080250 9.99480100 7.13148750 19.41698820 14.26666080 5.13932535 20.93529450 15.33885200 7.03873860 11.63288940 9.54952000 5.85742935 10.14927870 9.20990980 8.37759210 13.85789130 11.11771900 5.24703675 17.94355860 7.40118160 7.00724895 18.24584160 7.69696960 9.86061885 18.37144830 5.13534260 5.07463635 5.89477920 10.00003540 5.58752025 6.48306870 11.58152460 5.06131995 7.46628210 10.88042400 2.14865820 7.62365490 7.48122220 4.97838780 8.73513930 7.56162940 3.59139930 6.98179590 7.61757080 3.31798620 3.09493260 9.27764200 2.47744920 3.41251860 8.79838440 4.16144385 4.54655820 8.33733880 2.87812110 5.00824890 11.71983640 1.44122520 2.93076450 11.69305300 4.29989970 11.09865720 11.22739720 3.89703870 10.55676360 11.98673020 6.16217115 13.99100700 8.48002960 5.99450655 13.30534230 9.11702400 3.75657090 10.08654870 7.47693760 6.48691770 12.21622050 7.77430860 7.68013800 9.19859760 9.54048140 8.20001280 10.61505120 9.83437680 9.02597115 14.61557700 11.38047940 4.61869065 13.97918220 11.57215120 6.14558130 19.47181290 12.79489560 8.57011155 20.63342970 12.41051840 7.28814570 18.66884610 12.47455020 4.78949025 16.73123460 11.43820060 8.65141245 16.10469750 10.81351940 7.10488875 16.25602890 12.57360280 7.35796335 18.04800630 16.51003580 7.02761430 18.14261640 15.61369760 8.55815190 17.11306860 15.01826760 7.24619010 19.62068760 15.01790540 4.56723375 20.93760720 16.03804320 7.71765855 19.63781160 8.32643100 5.26709130 20.47840830 8.01962880 7.53962265 16.08953370 5.77735300 6.15545325 17.09862390 7.26558240 4.46833290 16.05823950 8.27820320 8.69297145 16.69294560 5.91148400 8.75944545 18.43086930 8.69010460 10.10961615 19.08247140 7.09303720 10.08799890 19.11006150 5.36643280 4.40479695 18.65232750 4.37697820 5.66985525 -------------------------------------------------------------------------------------------------------- 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 563006. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7974. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2384 Maximum index for augmentation-charges 1419 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1447194E+04 (-0.4419203E+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 = 14169.46985788 -Hartree energ DENC = -19689.34138700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.73557298 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00281751 eigenvalues EBANDS = -1102.51767330 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.19350523 eV energy without entropy = 1447.19632274 energy(sigma->0) = 1447.19444440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1220196E+04 (-0.1143939E+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 = 14169.46985788 -Hartree energ DENC = -19689.34138700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.73557298 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05641672 eigenvalues EBANDS = -2322.77291410 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 226.99749866 eV energy without entropy = 226.94108193 energy(sigma->0) = 226.97869308 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5890955E+03 (-0.5860056E+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 = 14169.46985788 -Hartree energ DENC = -19689.34138700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.73557298 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04772952 eigenvalues EBANDS = -2911.85974424 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.09801868 eV energy without entropy = -362.14574820 energy(sigma->0) = -362.11392852 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7108934E+02 (-0.7082485E+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 = 14169.46985788 -Hartree energ DENC = -19689.34138700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.73557298 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03938274 eigenvalues EBANDS = -2982.94073747 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.18735869 eV energy without entropy = -433.22674143 energy(sigma->0) = -433.20048627 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1602510E+01 (-0.1599766E+01) number of electron 183.9999930 magnetization augmentation part 8.2754541 magnetization Broyden mixing: rms(total) = 0.42587E+01 rms(broyden)= 0.42562E+01 rms(prec ) = 0.44187E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14169.46985788 -Hartree energ DENC = -19689.34138700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.73557298 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03951284 eigenvalues EBANDS = -2984.54337788 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.78986900 eV energy without entropy = -434.82938185 energy(sigma->0) = -434.80303995 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4584450E+02 (-0.1477237E+02) number of electron 183.9999950 magnetization augmentation part 6.3823869 magnetization Broyden mixing: rms(total) = 0.20819E+01 rms(broyden)= 0.20811E+01 rms(prec ) = 0.21200E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1503 1.1503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14169.46985788 -Hartree energ DENC = -20117.81060319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.01446540 PAW double counting = 10123.86176476 -9978.36402643 entropy T*S EENTRO = 0.03266400 eigenvalues EBANDS = -2530.39119459 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.94536657 eV energy without entropy = -388.97803058 energy(sigma->0) = -388.95625457 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3491899E+01 (-0.1278666E+01) number of electron 183.9999951 magnetization augmentation part 6.0902576 magnetization Broyden mixing: rms(total) = 0.10405E+01 rms(broyden)= 0.10402E+01 rms(prec ) = 0.10660E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2835 1.2835 1.2835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14169.46985788 -Hartree energ DENC = -20259.80551996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.19698027 PAW double counting = 15025.90168387 -14881.11818354 entropy T*S EENTRO = 0.05147065 eigenvalues EBANDS = -2392.39146208 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.45346731 eV energy without entropy = -385.50493796 energy(sigma->0) = -385.47062419 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1413813E+01 (-0.2456901E+00) number of electron 183.9999951 magnetization augmentation part 6.1877344 magnetization Broyden mixing: rms(total) = 0.44250E+00 rms(broyden)= 0.44244E+00 rms(prec ) = 0.46162E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4572 2.2452 1.0632 1.0632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14169.46985788 -Hartree energ DENC = -20332.46543234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.13749847 PAW double counting = 17210.84777334 -17066.27086963 entropy T*S EENTRO = 0.02765026 eigenvalues EBANDS = -2322.02783752 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.03965395 eV energy without entropy = -384.06730421 energy(sigma->0) = -384.04887070 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5844576E+00 (-0.8909838E-01) number of electron 183.9999951 magnetization augmentation part 6.1649528 magnetization Broyden mixing: rms(total) = 0.15023E+00 rms(broyden)= 0.14999E+00 rms(prec ) = 0.17086E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2991 2.2836 1.0280 1.0280 0.8567 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14169.46985788 -Hartree energ DENC = -20414.33712388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.24064982 PAW double counting = 18893.54624563 -18749.27197976 entropy T*S EENTRO = 0.05002233 eigenvalues EBANDS = -2243.39457400 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45519638 eV energy without entropy = -383.50521871 energy(sigma->0) = -383.47187049 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.5632129E-01 (-0.9074931E-01) number of electron 183.9999951 magnetization augmentation part 6.1500538 magnetization Broyden mixing: rms(total) = 0.11390E+00 rms(broyden)= 0.11358E+00 rms(prec ) = 0.13148E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2072 2.2524 1.2861 1.0036 1.0036 0.4901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14169.46985788 -Hartree energ DENC = -20431.94196040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.77300164 PAW double counting = 18986.64708219 -18842.35575227 entropy T*S EENTRO = 0.04453189 eigenvalues EBANDS = -2226.27734162 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39887509 eV energy without entropy = -383.44340698 energy(sigma->0) = -383.41371905 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2767815E-01 (-0.3163900E-01) number of electron 183.9999949 magnetization augmentation part 6.1471538 magnetization Broyden mixing: rms(total) = 0.11641E+00 rms(broyden)= 0.11606E+00 rms(prec ) = 0.13162E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0601 2.2960 1.1994 0.8502 0.8014 0.8014 0.4121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14169.46985788 -Hartree energ DENC = -20444.67720073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.01907450 PAW double counting = 18995.98669477 -18851.64983540 entropy T*S EENTRO = 0.04929904 eigenvalues EBANDS = -2213.81079259 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37119694 eV energy without entropy = -383.42049597 energy(sigma->0) = -383.38762995 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 390 total energy-change (2. order) : 0.2150062E-01 (-0.1120420E-01) number of electron 183.9999951 magnetization augmentation part 6.1449615 magnetization Broyden mixing: rms(total) = 0.84026E-01 rms(broyden)= 0.83719E-01 rms(prec ) = 0.10088E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0843 2.1988 1.5079 1.0126 1.0126 0.7782 0.7782 0.3018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14169.46985788 -Hartree energ DENC = -20448.12023083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.10760560 PAW double counting = 19013.06552921 -18868.72565714 entropy T*S EENTRO = 0.05125506 eigenvalues EBANDS = -2210.43976168 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.34969631 eV energy without entropy = -383.40095137 energy(sigma->0) = -383.36678133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1317591E-01 (-0.3323741E-02) number of electron 183.9999950 magnetization augmentation part 6.1473804 magnetization Broyden mixing: rms(total) = 0.83446E-01 rms(broyden)= 0.83119E-01 rms(prec ) = 0.97389E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1495 2.3046 2.3046 1.0952 1.0952 0.7756 0.6768 0.6768 0.2669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14169.46985788 -Hartree energ DENC = -20461.25524333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.30364881 PAW double counting = 18985.76098072 -18841.37679560 entropy T*S EENTRO = 0.05380653 eigenvalues EBANDS = -2197.53448101 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33652040 eV energy without entropy = -383.39032693 energy(sigma->0) = -383.35445591 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2160117E-01 (-0.2641608E-02) number of electron 183.9999951 magnetization augmentation part 6.1461251 magnetization Broyden mixing: rms(total) = 0.64906E-01 rms(broyden)= 0.64885E-01 rms(prec ) = 0.75187E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1941 2.6281 2.6281 1.1028 1.1028 0.7071 0.7071 0.9412 0.6561 0.2734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14169.46985788 -Hartree energ DENC = -20481.49172003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.63168338 PAW double counting = 18965.65935428 -18821.21653893 entropy T*S EENTRO = 0.05119680 eigenvalues EBANDS = -2177.66045819 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31491923 eV energy without entropy = -383.36611603 energy(sigma->0) = -383.33198483 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.4509199E-02 (-0.3959749E-02) number of electron 183.9999951 magnetization augmentation part 6.1414138 magnetization Broyden mixing: rms(total) = 0.35108E-01 rms(broyden)= 0.34744E-01 rms(prec ) = 0.42441E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1200 2.6560 2.6560 1.0974 1.0974 0.9406 0.6798 0.6798 0.5593 0.5593 0.2745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14169.46985788 -Hartree energ DENC = -20494.70089088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.84114735 PAW double counting = 18959.30333900 -18814.83907089 entropy T*S EENTRO = 0.04863882 eigenvalues EBANDS = -2164.67513691 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31041003 eV energy without entropy = -383.35904885 energy(sigma->0) = -383.32662297 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2714921E-02 (-0.7988542E-03) number of electron 183.9999950 magnetization augmentation part 6.1414951 magnetization Broyden mixing: rms(total) = 0.16130E-01 rms(broyden)= 0.16109E-01 rms(prec ) = 0.23993E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1482 2.9824 2.5779 1.0916 1.0916 0.9486 0.9486 0.6463 0.6463 0.7113 0.7113 0.2742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14169.46985788 -Hartree energ DENC = -20498.06063405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.87548307 PAW double counting = 18952.07448782 -18807.60859331 entropy T*S EENTRO = 0.04888363 eigenvalues EBANDS = -2161.35431559 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31312496 eV energy without entropy = -383.36200859 energy(sigma->0) = -383.32941950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7864473E-02 (-0.2918919E-03) number of electron 183.9999951 magnetization augmentation part 6.1404497 magnetization Broyden mixing: rms(total) = 0.17831E-01 rms(broyden)= 0.17781E-01 rms(prec ) = 0.22753E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2147 3.6121 2.5015 1.3502 1.3502 1.0526 1.0526 0.9187 0.6563 0.6563 0.5760 0.5760 0.2742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14169.46985788 -Hartree energ DENC = -20506.71141421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.96522441 PAW double counting = 18940.30903391 -18795.83647097 entropy T*S EENTRO = 0.04884174 eigenvalues EBANDS = -2152.80776778 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32098943 eV energy without entropy = -383.36983117 energy(sigma->0) = -383.33727001 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.9864139E-02 (-0.5494929E-03) number of electron 183.9999951 magnetization augmentation part 6.1389043 magnetization Broyden mixing: rms(total) = 0.19022E-01 rms(broyden)= 0.18941E-01 rms(prec ) = 0.22332E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2344 4.0041 2.4930 2.0129 1.2011 0.9052 0.9052 0.9178 0.9178 0.6465 0.6465 0.5616 0.5616 0.2742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14169.46985788 -Hartree energ DENC = -20515.53296812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.03403843 PAW double counting = 18924.65416653 -18780.17435318 entropy T*S EENTRO = 0.04901575 eigenvalues EBANDS = -2144.07231644 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33085357 eV energy without entropy = -383.37986931 energy(sigma->0) = -383.34719215 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7411857E-02 (-0.3094122E-03) number of electron 183.9999951 magnetization augmentation part 6.1397100 magnetization Broyden mixing: rms(total) = 0.17098E-01 rms(broyden)= 0.17009E-01 rms(prec ) = 0.19333E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2954 4.7224 2.3708 2.3708 1.2530 1.0697 1.0697 0.9783 0.9783 0.6605 0.6605 0.2742 0.6383 0.5443 0.5443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14169.46985788 -Hartree energ DENC = -20520.30905964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06043564 PAW double counting = 18919.00692196 -18774.52761174 entropy T*S EENTRO = 0.04926556 eigenvalues EBANDS = -2139.32978068 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33826542 eV energy without entropy = -383.38753099 energy(sigma->0) = -383.35468728 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.8132952E-02 (-0.9993285E-04) number of electron 183.9999951 magnetization augmentation part 6.1397645 magnetization Broyden mixing: rms(total) = 0.65216E-02 rms(broyden)= 0.65040E-02 rms(prec ) = 0.77834E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3524 5.3510 2.4944 2.4944 1.3654 1.3654 1.0858 1.0858 0.9608 0.6598 0.6598 0.6980 0.6980 0.2742 0.5466 0.5466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14169.46985788 -Hartree energ DENC = -20523.99330040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06827198 PAW double counting = 18917.80001949 -18773.31910167 entropy T*S EENTRO = 0.04913002 eigenvalues EBANDS = -2135.66298126 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.34639838 eV energy without entropy = -383.39552839 energy(sigma->0) = -383.36277505 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6730535E-02 (-0.6791969E-04) number of electron 183.9999951 magnetization augmentation part 6.1391967 magnetization Broyden mixing: rms(total) = 0.47841E-02 rms(broyden)= 0.47645E-02 rms(prec ) = 0.54789E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4167 6.1431 2.8396 2.4332 1.5506 1.5506 1.0917 1.0100 1.0100 0.6604 0.6604 0.8430 0.8430 0.2742 0.6577 0.5496 0.5496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14169.46985788 -Hartree energ DENC = -20525.93520181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06876727 PAW double counting = 18920.23165237 -18775.75100224 entropy T*S EENTRO = 0.04891179 eigenvalues EBANDS = -2133.72781977 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35312891 eV energy without entropy = -383.40204071 energy(sigma->0) = -383.36943284 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4966922E-02 (-0.2718044E-04) number of electron 183.9999951 magnetization augmentation part 6.1392389 magnetization Broyden mixing: rms(total) = 0.30614E-02 rms(broyden)= 0.30605E-02 rms(prec ) = 0.35420E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4389 6.7480 3.0093 2.3643 1.5570 1.5570 1.2226 1.0499 1.0499 0.9008 0.9008 0.6604 0.6604 0.2742 0.7342 0.6653 0.5534 0.5534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14169.46985788 -Hartree energ DENC = -20526.97927173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06423859 PAW double counting = 18923.94615163 -18779.46471433 entropy T*S EENTRO = 0.04892089 eigenvalues EBANDS = -2132.68498436 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35809583 eV energy without entropy = -383.40701672 energy(sigma->0) = -383.37440280 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2084133E-02 (-0.5424680E-05) number of electron 183.9999951 magnetization augmentation part 6.1391882 magnetization Broyden mixing: rms(total) = 0.30799E-02 rms(broyden)= 0.30789E-02 rms(prec ) = 0.34905E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4975 7.1631 3.3470 2.1922 2.0589 1.4477 1.4477 1.1437 1.1437 1.0279 1.0279 0.6603 0.6603 0.7983 0.7983 0.2742 0.6618 0.5513 0.5513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14169.46985788 -Hartree energ DENC = -20527.35491285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06149510 PAW double counting = 18924.70181749 -18780.21994592 entropy T*S EENTRO = 0.04893888 eigenvalues EBANDS = -2132.30913615 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36017997 eV energy without entropy = -383.40911885 energy(sigma->0) = -383.37649293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.3163706E-02 (-0.1924306E-04) number of electron 183.9999951 magnetization augmentation part 6.1391832 magnetization Broyden mixing: rms(total) = 0.10610E-02 rms(broyden)= 0.10469E-02 rms(prec ) = 0.13052E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5435 7.5756 3.8984 2.3978 2.3978 1.5155 1.5155 1.0902 1.0557 1.0557 0.9412 0.9412 0.6604 0.6604 0.2742 0.7692 0.7692 0.7048 0.5516 0.5516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14169.46985788 -Hartree energ DENC = -20527.61421885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05518692 PAW double counting = 18927.11639414 -18782.63429706 entropy T*S EENTRO = 0.04889653 eigenvalues EBANDS = -2132.04686883 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36334367 eV energy without entropy = -383.41224020 energy(sigma->0) = -383.37964252 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1156187E-02 (-0.5430100E-05) number of electron 183.9999951 magnetization augmentation part 6.1391045 magnetization Broyden mixing: rms(total) = 0.10491E-02 rms(broyden)= 0.10481E-02 rms(prec ) = 0.11874E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5206 7.6809 4.0326 2.3876 2.3876 1.5242 1.5242 1.1215 1.1215 1.0754 0.9462 0.9462 0.6604 0.6604 0.2742 0.7716 0.7716 0.7606 0.6631 0.5507 0.5507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14169.46985788 -Hartree energ DENC = -20527.71310192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05334836 PAW double counting = 18928.07235748 -18783.59014744 entropy T*S EENTRO = 0.04887378 eigenvalues EBANDS = -2131.94739359 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36449986 eV energy without entropy = -383.41337364 energy(sigma->0) = -383.38079112 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3700834E-03 (-0.9138954E-06) number of electron 183.9999951 magnetization augmentation part 6.1391302 magnetization Broyden mixing: rms(total) = 0.11941E-02 rms(broyden)= 0.11930E-02 rms(prec ) = 0.13425E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5930 8.0434 4.4267 2.6265 2.6265 1.6761 1.6761 1.2506 1.1162 1.1162 0.9883 0.9883 1.0126 1.0126 0.6604 0.6604 0.2742 0.7643 0.7643 0.6676 0.5512 0.5512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14169.46985788 -Hartree energ DENC = -20527.73880902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05273856 PAW double counting = 18927.83760107 -18783.35531913 entropy T*S EENTRO = 0.04887434 eigenvalues EBANDS = -2131.92151924 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36486994 eV energy without entropy = -383.41374429 energy(sigma->0) = -383.38116139 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.5408016E-03 (-0.2716189E-05) number of electron 183.9999951 magnetization augmentation part 6.1391223 magnetization Broyden mixing: rms(total) = 0.64231E-03 rms(broyden)= 0.63979E-03 rms(prec ) = 0.69413E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6155 8.2510 5.1190 2.7227 2.5557 1.7672 1.7672 1.0873 1.0873 1.2621 0.6604 0.6604 1.0656 1.0656 1.0456 1.0456 0.2742 0.5511 0.5511 0.7755 0.7755 0.7864 0.6653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14169.46985788 -Hartree energ DENC = -20527.78560899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05226428 PAW double counting = 18927.17743390 -18782.69500814 entropy T*S EENTRO = 0.04888195 eigenvalues EBANDS = -2131.87493721 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36541074 eV energy without entropy = -383.41429269 energy(sigma->0) = -383.38170473 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1396107E-03 (-0.3998311E-06) number of electron 183.9999951 magnetization augmentation part 6.1391081 magnetization Broyden mixing: rms(total) = 0.47629E-03 rms(broyden)= 0.47601E-03 rms(prec ) = 0.51873E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6144 8.3547 5.1950 2.6416 2.6416 1.8385 1.8385 1.2030 1.2030 1.3939 0.6604 0.6604 0.9831 0.9831 1.1095 1.1095 0.2742 0.9062 0.9062 0.5511 0.5511 0.7337 0.7337 0.6597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14169.46985788 -Hartree energ DENC = -20527.80169305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05229658 PAW double counting = 18927.27178444 -18782.78946998 entropy T*S EENTRO = 0.04888045 eigenvalues EBANDS = -2131.85891227 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36555035 eV energy without entropy = -383.41443080 energy(sigma->0) = -383.38184384 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.8960941E-04 (-0.3728388E-06) number of electron 183.9999951 magnetization augmentation part 6.1390947 magnetization Broyden mixing: rms(total) = 0.21061E-03 rms(broyden)= 0.21038E-03 rms(prec ) = 0.24987E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6144 8.4150 5.4254 2.7762 2.7059 1.8723 1.8723 1.2317 1.2317 1.2947 1.2947 0.6604 0.6604 0.2742 0.9640 0.9640 0.9973 0.9973 0.9824 0.5511 0.5511 0.8408 0.7592 0.7592 0.6638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14169.46985788 -Hartree energ DENC = -20527.81614343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05225349 PAW double counting = 18926.99496655 -18782.51274498 entropy T*S EENTRO = 0.04889024 eigenvalues EBANDS = -2131.84442529 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36563996 eV energy without entropy = -383.41453020 energy(sigma->0) = -383.38193671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.4498614E-04 (-0.1237578E-06) number of electron 183.9999951 magnetization augmentation part 6.1390992 magnetization Broyden mixing: rms(total) = 0.12957E-03 rms(broyden)= 0.12917E-03 rms(prec ) = 0.16004E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6426 8.5224 5.5222 2.7013 2.7013 2.0665 2.0665 1.3674 1.3674 1.5189 1.5189 0.6604 0.6604 0.2742 1.0370 1.0370 0.9621 0.9621 0.9927 0.9927 0.5511 0.5511 0.8759 0.7466 0.7466 0.6618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14169.46985788 -Hartree energ DENC = -20527.81980832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05208038 PAW double counting = 18926.80168306 -18782.31945734 entropy T*S EENTRO = 0.04889365 eigenvalues EBANDS = -2131.84063985 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36568495 eV energy without entropy = -383.41457860 energy(sigma->0) = -383.38198283 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.5758100E-04 (-0.1545275E-06) number of electron 183.9999951 magnetization augmentation part 6.1391083 magnetization Broyden mixing: rms(total) = 0.11632E-03 rms(broyden)= 0.11618E-03 rms(prec ) = 0.13443E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6930 8.6788 6.1076 3.6591 2.8879 2.3311 1.9350 1.9350 1.2158 1.2158 1.2838 1.1201 1.1201 0.6604 0.6604 0.2742 1.0059 1.0059 1.0037 1.0037 0.5511 0.5511 0.8345 0.8345 0.7399 0.7399 0.6637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14169.46985788 -Hartree energ DENC = -20527.83234076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05200105 PAW double counting = 18926.72171678 -18782.23953374 entropy T*S EENTRO = 0.04889583 eigenvalues EBANDS = -2131.82804516 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36574253 eV energy without entropy = -383.41463836 energy(sigma->0) = -383.38204114 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2723200E-04 (-0.1082811E-06) number of electron 183.9999951 magnetization augmentation part 6.1391130 magnetization Broyden mixing: rms(total) = 0.13475E-03 rms(broyden)= 0.13472E-03 rms(prec ) = 0.14215E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6646 8.6981 6.1155 3.6511 2.7410 2.3423 1.9667 1.9667 1.2706 1.2706 1.2942 1.1603 1.1603 0.6604 0.6604 0.2742 1.0181 1.0181 0.9895 0.9895 0.5511 0.5511 0.8426 0.6614 0.7706 0.7706 0.7741 0.7741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14169.46985788 -Hartree energ DENC = -20527.84032746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05204665 PAW double counting = 18926.64322141 -18782.16106964 entropy T*S EENTRO = 0.04889557 eigenvalues EBANDS = -2131.82009977 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36576976 eV energy without entropy = -383.41466533 energy(sigma->0) = -383.38206829 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3179208E-05 (-0.4299837E-07) number of electron 183.9999951 magnetization augmentation part 6.1391130 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14169.46985788 -Hartree energ DENC = -20527.84215240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05214011 PAW double counting = 18926.69954639 -18782.21739352 entropy T*S EENTRO = 0.04889450 eigenvalues EBANDS = -2131.81837149 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36577294 eV energy without entropy = -383.41466744 energy(sigma->0) = -383.38207111 -------------------------------------------------------------------------------------------------------- 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 -57.5182 2 -57.3625 3 -57.9358 4 -57.6461 5 -57.5587 6 -58.0544 7 -92.9964 8 -93.4710 9 -93.0736 10 -92.7923 11 -92.7596 12 -93.1559 13 -93.5902 14 -93.1087 15 -92.9611 16 -92.8051 17 -79.3305 18 -79.7261 19 -80.4030 20 -80.1922 21 -79.5808 22 -79.6979 23 -80.4872 24 -80.3049 25 -72.0146 26 -72.2150 27 -72.2324 28 -71.9382 29 -72.2943 30 -72.3676 31 -41.6597 32 -41.5497 33 -43.3277 34 -41.1465 35 -41.1105 36 -41.2257 37 -41.7570 38 -41.7769 39 -41.7011 40 -44.7154 41 -44.6112 42 -39.7813 43 -39.6886 44 -39.7347 45 -39.7104 46 -39.6549 47 -39.7215 48 -42.8635 49 -42.9681 50 -42.8859 51 -42.9783 52 -41.7733 53 -41.6856 54 -43.7221 55 -41.4073 56 -41.3226 57 -41.3987 58 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-5.8753 2.00003 89 -5.4214 2.05887 90 -5.4003 2.03637 91 -5.3710 1.97817 92 -5.3537 1.92655 93 -0.8479 -0.00000 94 -0.7412 -0.00000 95 -0.4268 -0.00000 96 -0.3424 -0.00000 97 -0.2200 -0.00000 98 -0.1242 -0.00000 99 -0.0515 -0.00000 100 -0.0199 -0.00000 101 0.1603 0.00000 102 0.2332 0.00000 103 0.2724 0.00000 104 0.3346 0.00000 105 0.3796 0.00000 106 0.3834 0.00000 107 0.4986 0.00000 108 0.5184 0.00000 109 0.5444 0.00000 110 0.6147 0.00000 111 0.6277 0.00000 112 0.6417 0.00000 113 0.6699 0.00000 114 0.7056 0.00000 115 0.7497 0.00000 116 0.7615 0.00000 117 0.7923 0.00000 118 0.8101 0.00000 119 0.8276 0.00000 120 0.8490 0.00000 121 0.8932 0.00000 122 0.9145 0.00000 123 0.9294 0.00000 124 1.0318 0.00000 125 1.0587 0.00000 126 1.0778 0.00000 127 1.0835 0.00000 128 1.1146 0.00000 129 1.1669 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.176 13.531 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.531 17.992 0.002 0.004 -0.002 -0.006 -0.014 0.005 0.001 0.002 -4.313 0.002 -0.003 8.439 -0.003 0.005 0.003 0.004 0.002 -4.310 0.001 -0.003 8.435 -0.002 -0.001 -0.002 -0.003 0.001 -4.306 0.005 -0.002 8.428 -0.004 -0.006 8.439 -0.003 0.005 -18.649 0.005 -0.010 -0.010 -0.014 -0.003 8.435 -0.002 0.005 -18.640 0.003 0.004 0.005 0.005 -0.002 8.428 -0.010 0.003 -18.627 total augmentation occupancy for first ion, spin component: 1 7.257 -3.076 0.104 0.203 -0.045 0.016 0.032 -0.007 -3.076 1.331 -0.079 -0.160 0.041 -0.009 -0.018 0.004 0.104 -0.079 1.590 -0.002 -0.005 0.137 -0.003 0.006 0.203 -0.160 -0.002 1.589 0.002 -0.003 0.131 -0.002 -0.045 0.041 -0.005 0.002 1.601 0.006 -0.002 0.124 0.016 -0.009 0.137 -0.003 0.006 0.012 -0.001 0.001 0.032 -0.018 -0.003 0.131 -0.002 -0.001 0.011 -0.000 -0.007 0.004 0.006 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4991.79856 3835.68443 5341.97419 628.24393 -457.70073 1328.84487 Hartree 6983.67798 5967.40896 7576.75599 532.70593 -382.51513 1299.10077 E(xc) -723.68225 -723.91810 -723.81596 0.24583 -0.22642 -0.05050 Local -13967.41040-11792.78235-14885.97902 -1153.85223 818.28184 -2632.34916 n-local -64.87921 -62.61440 -63.38827 -0.34210 -1.25427 -3.13701 augment 10.93954 10.16259 9.99918 -0.27968 1.52118 0.10176 Kinetic 2745.17536 2740.96984 2721.51826 -5.64015 20.24070 6.59674 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.6176672 -12.3262869 -10.1729042 1.0815306 -1.6528295 -0.8925366 in kB -2.0681737 -2.1943219 -1.8109774 0.1925338 -0.2942362 -0.1588891 external PRESSURE = -2.0244910 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.955E+02 -.314E+02 -.106E+03 -.942E+02 0.300E+02 0.103E+03 -.114E+01 0.146E+01 0.330E+01 0.158E-03 -.422E-04 0.147E-03 0.560E+02 0.183E+03 0.247E+02 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0.175E-04 -.264E+02 -.558E+02 -.556E+02 0.274E+02 0.613E+02 0.570E+02 -.112E+01 -.638E+01 -.167E+01 -.250E-04 -.332E-04 -.487E-05 -.727E+02 0.553E+02 -.450E+02 0.765E+02 -.580E+02 0.461E+02 -.497E+01 0.367E+01 -.144E+01 -.560E-04 0.553E-04 -.119E-04 -.694E+02 0.110E+02 0.647E+02 0.743E+02 -.956E+01 -.692E+02 -.501E+01 -.156E+01 0.469E+01 0.150E-03 0.865E-04 -.125E-03 -.348E+02 0.845E+02 -.325E+02 0.370E+02 -.907E+02 0.372E+02 -.203E+01 0.572E+01 -.439E+01 0.480E-04 -.119E-03 0.140E-03 ----------------------------------------------------------------------------------------------- 0.398E+02 -.604E+02 -.359E+02 -.711E-14 0.995E-13 0.178E-12 -.398E+02 0.604E+02 0.359E+02 -.389E-03 -.477E-03 0.271E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.24347 10.56257 4.70638 0.112973 0.023294 -0.029687 7.78473 7.94814 3.99360 0.072496 -0.032748 0.054755 3.88511 9.14367 3.22893 0.055324 0.010186 0.025939 19.60629 12.76707 7.47483 -0.016649 0.184658 0.004678 16.72934 11.59383 7.56523 -0.192589 0.234786 -0.158347 18.07791 15.50142 7.46442 -0.031837 -0.019109 0.009001 7.86226 9.81286 4.08360 -0.410677 -0.178690 -0.131108 4.84340 10.73100 3.49688 -0.029812 0.020619 0.032752 10.60267 10.80836 5.23087 -0.240668 0.216731 0.113564 13.24502 9.50205 5.20698 0.077288 0.032161 -0.248426 11.02726 8.47176 7.09095 0.030017 -0.385031 0.164968 18.41439 11.49652 6.78016 0.141080 -0.371750 0.193002 19.51573 14.50241 6.79831 0.006861 -0.159080 -0.065985 19.30222 8.42504 6.70025 0.113607 0.325821 0.741743 17.34250 6.39655 5.62826 0.175923 0.199584 1.020370 17.17442 7.29360 8.54282 0.215499 0.504032 0.969295 8.21813 10.42493 2.59391 -0.112803 0.204102 -0.210663 9.05261 10.23419 5.13035 0.384068 0.116113 0.223684 5.57129 11.25614 2.08263 -0.029995 0.034520 -0.046030 3.78897 11.95232 3.92563 -0.114225 -0.049924 0.021944 18.26861 11.66363 5.14298 -0.158414 -0.328514 0.069592 19.02080 9.99480 7.13149 -0.041463 0.048220 -0.188937 19.41699 14.26666 5.13933 -0.097300 -0.137076 0.199927 20.93529 15.33885 7.03874 0.042137 0.256347 0.211273 11.63289 9.54952 5.85743 0.038849 0.062690 -0.121160 10.14928 9.20991 8.37759 -0.299397 0.026303 -0.137246 13.85789 11.11772 5.24704 0.052217 -0.070014 -0.086957 17.94356 7.40118 7.00725 -0.177864 -0.596635 -1.419402 18.24584 7.69697 9.86062 1.037432 -0.132968 0.388924 18.37145 5.13534 5.07464 0.093520 0.529978 -0.612916 5.89478 10.00004 5.58752 -0.009812 -0.027506 0.039554 6.48307 11.58152 5.06132 -0.013606 -0.007431 -0.006359 7.46628 10.88042 2.14866 0.168497 -0.145962 0.119575 7.62365 7.48122 4.97839 0.006372 0.036857 -0.036243 8.73514 7.56163 3.59140 -0.034595 -0.009979 0.012230 6.98180 7.61757 3.31799 -0.012650 -0.005341 -0.009135 3.09493 9.27764 2.47745 -0.055990 0.002992 -0.047933 3.41252 8.79838 4.16144 -0.011390 -0.005882 0.012124 4.54656 8.33734 2.87812 0.005247 0.004574 -0.001702 5.00825 11.71984 1.44123 0.033216 -0.017583 0.024132 2.93076 11.69305 4.29990 0.095819 0.036282 -0.045496 11.09866 11.22740 3.89704 0.018115 -0.002502 -0.084147 10.55676 11.98673 6.16217 0.000513 -0.145558 -0.095304 13.99101 8.48003 5.99451 0.055672 -0.073412 0.076265 13.30534 9.11702 3.75657 -0.047497 0.014634 0.114057 10.08655 7.47694 6.48692 0.041133 0.069293 0.028196 12.21622 7.77431 7.68014 -0.104014 0.091210 -0.061784 9.19860 9.54048 8.20001 0.139625 -0.076763 0.024080 10.61505 9.83438 9.02597 0.118687 0.103087 0.126349 14.61558 11.38048 4.61869 -0.013586 -0.007999 -0.031798 13.97918 11.57215 6.14558 0.031878 0.109419 0.165496 19.47181 12.79490 8.57011 0.048255 0.011905 -0.002256 20.63343 12.41052 7.28815 0.016901 -0.029971 0.003581 18.66885 12.47455 4.78949 0.163425 0.356177 -0.151244 16.73123 11.43820 8.65141 0.054854 -0.033300 0.056612 16.10470 10.81352 7.10489 -0.084111 0.001578 0.054912 16.25603 12.57360 7.35796 0.055000 -0.174969 0.048832 18.04801 16.51004 7.02761 0.005844 0.041252 -0.031546 18.14262 15.61370 8.55815 0.017834 -0.003712 0.011917 17.11307 15.01827 7.24619 0.030080 -0.013189 -0.018359 19.62069 15.01791 4.56723 0.052334 0.171476 -0.127907 20.93761 16.03804 7.71766 0.005725 -0.184246 -0.182851 19.63781 8.32643 5.26709 0.041840 -0.058359 -0.331685 20.47841 8.01963 7.53962 -0.070919 -0.001648 -0.149127 16.08953 5.77735 6.15545 0.024624 0.028316 -0.046431 17.09862 7.26558 4.46833 -0.030719 0.190393 -0.260608 16.05824 8.27820 8.69297 -0.025826 -0.072269 -0.072864 16.69295 5.91148 8.75945 -0.076393 -0.201041 -0.037659 18.43087 8.69010 10.10962 -0.142084 -0.921562 -0.246823 19.08247 7.09304 10.08800 -1.152081 0.904042 -0.341941 19.11006 5.36643 4.40480 -0.175142 -0.095040 0.163278 18.65233 4.37698 5.66986 0.133327 -0.426872 0.351465 ----------------------------------------------------------------------------------- total drift: 0.015644 -0.053962 0.010575 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.3657729423 eV energy without entropy= -383.4146674407 energy(sigma->0) = -383.38207111 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.493 0.013 2.177 2 0.672 1.504 0.017 2.193 3 0.672 1.505 0.017 2.194 4 0.672 1.494 0.013 2.179 5 0.672 1.506 0.017 2.195 6 0.672 1.504 0.017 2.193 7 0.667 0.966 0.341 1.974 8 0.673 0.959 0.318 1.949 9 0.677 0.959 0.265 1.902 10 0.679 0.986 0.239 1.904 11 0.679 0.982 0.238 1.899 12 0.667 0.962 0.335 1.964 13 0.672 0.958 0.317 1.946 14 0.674 0.967 0.274 1.915 15 0.679 0.972 0.226 1.877 16 0.681 0.985 0.242 1.907 17 1.243 2.950 0.010 4.203 18 1.236 2.974 0.005 4.215 19 1.242 2.952 0.010 4.204 20 1.245 2.941 0.010 4.197 21 1.243 2.955 0.011 4.209 22 1.235 2.970 0.004 4.209 23 1.242 2.953 0.010 4.205 24 1.245 2.941 0.010 4.197 25 0.974 2.203 0.006 3.183 26 0.965 2.233 0.014 3.212 27 0.967 2.233 0.014 3.214 28 0.974 2.195 0.006 3.176 29 0.960 2.197 0.012 3.170 30 0.963 2.242 0.014 3.219 31 0.160 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.147 0.006 0.000 0.153 34 0.161 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 0.162 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.154 0.006 0.000 0.160 42 0.152 0.001 0.000 0.153 43 0.151 0.001 0.000 0.152 44 0.152 0.001 0.000 0.153 45 0.151 0.001 0.000 0.151 46 0.151 0.001 0.000 0.152 47 0.151 0.001 0.000 0.151 48 0.160 0.004 0.000 0.164 49 0.162 0.004 0.000 0.166 50 0.160 0.004 0.000 0.164 51 0.162 0.004 0.000 0.167 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.151 0.006 0.000 0.158 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.161 0.002 0.000 0.163 58 0.162 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 0.156 0.006 0.000 0.162 62 0.153 0.006 0.000 0.159 63 0.154 0.001 0.000 0.155 64 0.152 0.001 0.000 0.152 65 0.151 0.001 0.000 0.152 66 0.153 0.001 0.000 0.154 67 0.152 0.001 0.000 0.152 68 0.153 0.001 0.000 0.154 69 0.155 0.004 0.000 0.159 70 0.152 0.003 0.000 0.155 71 0.159 0.004 0.000 0.163 72 0.164 0.004 0.000 0.169 -------------------------------------------------- tot 33.10 55.75 3.03 91.88 total amount of memory used by VASP MPI-rank0 563006. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7974. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 705.248 User time (sec): 633.425 System time (sec): 71.823 Elapsed time (sec): 705.968 Maximum memory used (kb): 1306564. Average memory used (kb): N/A Minor page faults: 388468 Major page faults: 0 Voluntary context switches: 11875