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 10:11:10 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 1.10 8 1.86 7 1.89 2 0.260 0.397 0.266- 34 1.10 35 1.10 36 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- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.558 0.580 0.504- 55 1.10 56 1.10 57 1.10 12 1.86 6 0.603 0.775 0.498- 60 1.10 58 1.10 59 1.10 13 1.88 7 0.262 0.491 0.272- 18 1.65 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 0.541 0.349- 42 1.48 43 1.50 18 1.65 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 0.423 0.473- 47 1.49 46 1.49 26 1.73 25 1.75 12 0.614 0.575 0.452- 22 1.65 21 1.65 5 1.86 4 1.88 13 0.651 0.725 0.453- 24 1.67 23 1.68 4 1.86 6 1.88 14 0.643 0.421 0.447- 63 1.49 64 1.49 22 1.65 28 1.74 15 0.578 0.320 0.376- 66 1.48 65 1.49 30 1.73 28 1.77 16 0.573 0.365 0.571- 68 1.49 67 1.50 29 1.72 28 1.75 17 0.274 0.521 0.173- 33 0.98 7 1.65 18 0.302 0.512 0.342- 7 1.65 9 1.65 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 0.98 12 1.65 22 0.634 0.500 0.475- 14 1.65 12 1.65 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 0.478 0.390- 10 1.74 9 1.74 11 1.75 26 0.338 0.461 0.559- 49 1.02 48 1.02 11 1.73 27 0.462 0.556 0.350- 51 1.02 50 1.02 10 1.73 28 0.598 0.370 0.466- 14 1.74 16 1.75 15 1.77 29 0.608 0.385 0.657- 69 1.04 70 1.05 16 1.72 30 0.612 0.257 0.338- 72 1.01 71 1.02 15 1.73 31 0.196 0.500 0.373- 1 1.10 32 0.216 0.579 0.337- 1 1.10 33 0.249 0.544 0.143- 17 0.98 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 0.251- 10 1.50 46 0.336 0.374 0.432- 11 1.49 47 0.407 0.389 0.512- 11 1.49 48 0.307 0.477 0.547- 26 1.02 49 0.354 0.492 0.602- 26 1.02 50 0.487 0.569 0.308- 27 1.02 51 0.466 0.579 0.410- 27 1.02 52 0.649 0.640 0.571- 4 1.10 53 0.688 0.620 0.486- 4 1.10 54 0.622 0.624 0.319- 21 0.98 55 0.558 0.572 0.577- 5 1.10 56 0.537 0.541 0.473- 5 1.10 57 0.542 0.629 0.491- 5 1.10 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 0.514- 24 0.97 63 0.655 0.416 0.351- 14 1.49 64 0.683 0.401 0.502- 14 1.49 65 0.536 0.289 0.410- 15 1.49 66 0.570 0.363 0.298- 15 1.48 67 0.535 0.414 0.579- 16 1.50 68 0.556 0.295 0.584- 16 1.49 69 0.614 0.434 0.674- 29 1.04 70 0.636 0.355 0.672- 29 1.05 71 0.637 0.268 0.294- 30 1.02 72 0.622 0.219 0.378- 30 1.01 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.208127770 0.528144270 0.313725630 0.259523550 0.397384700 0.266263170 0.129536500 0.457190100 0.215295150 0.653514290 0.638440260 0.498318900 0.557565750 0.579828410 0.504124780 0.602569320 0.775047920 0.497643470 0.261949530 0.490595030 0.272167160 0.161417580 0.536580710 0.233154570 0.353344390 0.540578790 0.348808880 0.441590340 0.475087030 0.346973120 0.367622170 0.423364670 0.472798970 0.613820540 0.574613440 0.452086060 0.650501150 0.724936480 0.453165050 0.643464570 0.421439800 0.447373770 0.578147190 0.320192480 0.376182380 0.572755650 0.365052690 0.570823820 0.273933560 0.521365160 0.172841980 0.301902440 0.511759100 0.342198190 0.185707180 0.562798420 0.138836820 0.126275590 0.597598410 0.261696690 0.608941640 0.583068280 0.342848490 0.633981800 0.499801760 0.475236180 0.647204610 0.713322680 0.342719670 0.697867880 0.766960400 0.469281750 0.387802400 0.477598440 0.390343840 0.338248580 0.460540310 0.558554330 0.461959660 0.555831080 0.349868460 0.597974340 0.369517560 0.465626140 0.608172340 0.384764140 0.657224390 0.612467170 0.256814720 0.338106060 0.196477680 0.499981170 0.372546330 0.216085780 0.579066590 0.337451550 0.248905520 0.544010200 0.143308840 0.254135110 0.374090600 0.331861730 0.291164640 0.378126900 0.239414930 0.232731310 0.380893500 0.221176270 0.103152450 0.463863680 0.165153510 0.113757870 0.439901700 0.277437720 0.151559430 0.416864180 0.191873350 0.166953810 0.585972280 0.096097420 0.097722760 0.584679790 0.286621630 0.369952570 0.561315390 0.259818990 0.351906260 0.599232440 0.410683570 0.466353130 0.424025870 0.399675480 0.443529100 0.455950260 0.250666270 0.336212510 0.373865820 0.432460690 0.407179440 0.388749840 0.511988430 0.306617710 0.477035320 0.546686160 0.353879930 0.491756090 0.601819620 0.487162370 0.569032560 0.307987300 0.466071830 0.578606000 0.409894700 0.649019770 0.639706400 0.571315050 0.687756280 0.620483030 0.485859790 0.622344670 0.623845370 0.319206850 0.557663980 0.571856960 0.576716410 0.536782260 0.540706390 0.473496440 0.541889400 0.628629120 0.490517090 0.601600120 0.825547490 0.468503420 0.604745410 0.780682090 0.570593940 0.570423690 0.750898510 0.483085130 0.654018180 0.750923420 0.304458050 0.697924730 0.801854880 0.514468660 0.654599340 0.416290440 0.350833290 0.682588540 0.400998220 0.502495870 0.536322300 0.288832800 0.410292090 0.569948680 0.363329580 0.297709610 0.535257930 0.413920340 0.579434370 0.556370970 0.295450400 0.583885900 0.614353060 0.434138920 0.673788200 0.635865680 0.354920240 0.672353490 0.637003880 0.268290710 0.293724790 0.621798440 0.218759910 0.378157270 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) 0.20812777 0.52814427 0.31372563 0.25952355 0.39738470 0.26626317 0.12953650 0.45719010 0.21529515 0.65351429 0.63844026 0.49831890 0.55756575 0.57982841 0.50412478 0.60256932 0.77504792 0.49764347 0.26194953 0.49059503 0.27216716 0.16141758 0.53658071 0.23315457 0.35334439 0.54057879 0.34880888 0.44159034 0.47508703 0.34697312 0.36762217 0.42336467 0.47279897 0.61382054 0.57461344 0.45208606 0.65050115 0.72493648 0.45316505 0.64346457 0.42143980 0.44737377 0.57814719 0.32019248 0.37618238 0.57275565 0.36505269 0.57082382 0.27393356 0.52136516 0.17284198 0.30190244 0.51175910 0.34219819 0.18570718 0.56279842 0.13883682 0.12627559 0.59759841 0.26169669 0.60894164 0.58306828 0.34284849 0.63398180 0.49980176 0.47523618 0.64720461 0.71332268 0.34271967 0.69786788 0.76696040 0.46928175 0.38780240 0.47759844 0.39034384 0.33824858 0.46054031 0.55855433 0.46195966 0.55583108 0.34986846 0.59797434 0.36951756 0.46562614 0.60817234 0.38476414 0.65722439 0.61246717 0.25681472 0.33810606 0.19647768 0.49998117 0.37254633 0.21608578 0.57906659 0.33745155 0.24890552 0.54401020 0.14330884 0.25413511 0.37409060 0.33186173 0.29116464 0.37812690 0.23941493 0.23273131 0.38089350 0.22117627 0.10315245 0.46386368 0.16515351 0.11375787 0.43990170 0.27743772 0.15155943 0.41686418 0.19187335 0.16695381 0.58597228 0.09609742 0.09772276 0.58467979 0.28662163 0.36995257 0.56131539 0.25981899 0.35190626 0.59923244 0.41068357 0.46635313 0.42402587 0.39967548 0.44352910 0.45595026 0.25066627 0.33621251 0.37386582 0.43246069 0.40717944 0.38874984 0.51198843 0.30661771 0.47703532 0.54668616 0.35387993 0.49175609 0.60181962 0.48716237 0.56903256 0.30798730 0.46607183 0.57860600 0.40989470 0.64901977 0.63970640 0.57131505 0.68775628 0.62048303 0.48585979 0.62234467 0.62384537 0.31920685 0.55766398 0.57185696 0.57671641 0.53678226 0.54070639 0.47349644 0.54188940 0.62862912 0.49051709 0.60160012 0.82554749 0.46850342 0.60474541 0.78068209 0.57059394 0.57042369 0.75089851 0.48308513 0.65401818 0.75092342 0.30445805 0.69792473 0.80185488 0.51446866 0.65459934 0.41629044 0.35083329 0.68258854 0.40099822 0.50249587 0.53632230 0.28883280 0.41029209 0.56994868 0.36332958 0.29770961 0.53525793 0.41392034 0.57943437 0.55637097 0.29545040 0.58388590 0.61435306 0.43413892 0.67378820 0.63586568 0.35492024 0.67235349 0.63700388 0.26829071 0.29372479 0.62179844 0.21875991 0.37815727 position of ions in cartesian coordinates (Angst): 6.24383310 10.56288540 4.70588445 7.78570650 7.94769400 3.99394755 3.88609500 9.14380200 3.22942725 19.60542870 12.76880520 7.47478350 16.72697250 11.59656820 7.56187170 18.07707960 15.50095840 7.46465205 7.85848590 9.81190060 4.08250740 4.84252740 10.73161420 3.49731855 10.60033170 10.81157580 5.23213320 13.24771020 9.50174060 5.20459680 11.02866510 8.46729340 7.09198455 18.41461620 11.49226880 6.78129090 19.51503450 14.49872960 6.79747575 19.30393710 8.42879600 6.71060655 17.34441570 6.40384960 5.64273570 17.18266950 7.30105380 8.56235730 8.21800680 10.42730320 2.59262970 9.05707320 10.23518200 5.13297285 5.57121540 11.25596840 2.08255230 3.78826770 11.95196820 3.92545035 18.26824920 11.66136560 5.14272735 19.01945400 9.99603520 7.12854270 19.41613830 14.26645360 5.14079505 20.93603640 15.33920800 7.03922625 11.63407200 9.55196880 5.85515760 10.14745740 9.21080620 8.37831495 13.85878980 11.11662160 5.24802690 17.93923020 7.39035120 6.98439210 18.24517020 7.69528280 9.85836585 18.37401510 5.13629440 5.07159090 5.89433040 9.99962340 5.58819495 6.48257340 11.58133180 5.06177325 7.46716560 10.88020400 2.14963260 7.62405330 7.48181200 4.97792595 8.73493920 7.56253800 3.59122395 6.98193930 7.61787000 3.31764405 3.09457350 9.27727360 2.47730265 3.41273610 8.79803400 4.16156580 4.54678290 8.33728360 2.87810025 5.00861430 11.71944560 1.44146130 2.93168280 11.69359580 4.29932445 11.09857710 11.22630780 3.89728485 10.55718780 11.98464880 6.16025355 13.99059390 8.48051740 5.99513220 13.30587300 9.11900520 3.75999405 10.08637530 7.47731640 6.48691035 12.21538320 7.77499680 7.67982645 9.19853130 9.54070640 8.20029240 10.61639790 9.83512180 9.02729430 14.61487110 11.38065120 4.61980950 13.98215490 11.57212000 6.14842050 19.47059310 12.79412800 8.56972575 20.63268840 12.40966060 7.28789685 18.67034010 12.47690740 4.78810275 16.72991940 11.43713920 8.65074615 16.10346780 10.81412780 7.10244660 16.25668200 12.57258240 7.35775635 18.04800360 16.51094980 7.02755130 18.14236230 15.61364180 8.55890910 17.11271070 15.01797020 7.24627695 19.62054540 15.01846840 4.56687075 20.93774190 16.03709760 7.71702990 19.63798020 8.32580880 5.26249935 20.47765620 8.01996440 7.53743805 16.08966900 5.77665600 6.15438135 17.09846040 7.26659160 4.46564415 16.05773790 8.27840680 8.69151555 16.69112910 5.90900800 8.75828850 18.43059180 8.68277840 10.10682300 19.07597040 7.09840480 10.08530235 19.11011640 5.36581420 4.40587185 18.65395320 4.37519820 5.67235905 -------------------------------------------------------------------------------------------------------- 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 563008. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7976. 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 1422 (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) : 0.1447513E+04 (-0.4419325E+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 = 14170.60833072 -Hartree energ DENC = -19690.05063006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.76198570 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00327189 eigenvalues EBANDS = -1102.65367599 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.51269065 eV energy without entropy = 1447.51596254 energy(sigma->0) = 1447.51378128 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223562E+04 (-0.1147491E+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 = 14170.60833072 -Hartree energ DENC = -19690.05063006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.76198570 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05086011 eigenvalues EBANDS = -2326.26963370 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 223.95086495 eV energy without entropy = 223.90000484 energy(sigma->0) = 223.93391158 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5865868E+03 (-0.5833675E+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 = 14170.60833072 -Hartree energ DENC = -19690.05063006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.76198570 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03563495 eigenvalues EBANDS = -2912.84123324 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.63595975 eV energy without entropy = -362.67159470 energy(sigma->0) = -362.64783807 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7065728E+02 (-0.7041954E+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 = 14170.60833072 -Hartree energ DENC = -19690.05063006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.76198570 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03885261 eigenvalues EBANDS = -2983.50173123 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.29324008 eV energy without entropy = -433.33209270 energy(sigma->0) = -433.30619095 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1590912E+01 (-0.1588300E+01) number of electron 183.9999940 magnetization augmentation part 8.2770041 magnetization Broyden mixing: rms(total) = 0.42585E+01 rms(broyden)= 0.42560E+01 rms(prec ) = 0.44185E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14170.60833072 -Hartree energ DENC = -19690.05063006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.76198570 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03908445 eigenvalues EBANDS = -2985.09287546 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.88415247 eV energy without entropy = -434.92323692 energy(sigma->0) = -434.89718062 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4585582E+02 (-0.1477977E+02) number of electron 183.9999957 magnetization augmentation part 6.3826938 magnetization Broyden mixing: rms(total) = 0.20805E+01 rms(broyden)= 0.20797E+01 rms(prec ) = 0.21189E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1502 1.1502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14170.60833072 -Hartree energ DENC = -20118.42728999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.04298084 PAW double counting = 10124.58399007 -9979.08691436 entropy T*S EENTRO = 0.05573009 eigenvalues EBANDS = -2531.04687015 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.02833719 eV energy without entropy = -389.08406728 energy(sigma->0) = -389.04691389 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3460154E+01 (-0.1342493E+01) number of electron 183.9999958 magnetization augmentation part 6.0938875 magnetization Broyden mixing: rms(total) = 0.10397E+01 rms(broyden)= 0.10394E+01 rms(prec ) = 0.10649E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2845 1.2845 1.2845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14170.60833072 -Hartree energ DENC = -20260.84338229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.21717195 PAW double counting = 15020.76804391 -14875.98675966 entropy T*S EENTRO = 0.03052927 eigenvalues EBANDS = -2392.60382265 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.56818316 eV energy without entropy = -385.59871243 energy(sigma->0) = -385.57835958 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1460902E+01 (-0.2366934E+00) number of electron 183.9999958 magnetization augmentation part 6.1892470 magnetization Broyden mixing: rms(total) = 0.43735E+00 rms(broyden)= 0.43726E+00 rms(prec ) = 0.45726E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4607 2.2426 1.0698 1.0698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14170.60833072 -Hartree energ DENC = -20334.09557896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.20553480 PAW double counting = 17224.14402584 -17079.57221772 entropy T*S EENTRO = 0.04382606 eigenvalues EBANDS = -2321.68290739 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.10728106 eV energy without entropy = -384.15110711 energy(sigma->0) = -384.12188974 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.5301744E+00 (-0.2013169E+00) number of electron 183.9999958 magnetization augmentation part 6.1621451 magnetization Broyden mixing: rms(total) = 0.15169E+00 rms(broyden)= 0.15151E+00 rms(prec ) = 0.17022E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2899 2.2914 1.0533 0.9715 0.8436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14170.60833072 -Hartree energ DENC = -20414.95887329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.31504740 PAW double counting = 18875.69854868 -18731.42775166 entropy T*S EENTRO = 0.03370075 eigenvalues EBANDS = -2244.08781485 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.57710666 eV energy without entropy = -383.61080741 energy(sigma->0) = -383.58834025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.9403490E-01 (-0.2610751E-01) number of electron 183.9999957 magnetization augmentation part 6.1539266 magnetization Broyden mixing: rms(total) = 0.10224E+00 rms(broyden)= 0.10212E+00 rms(prec ) = 0.11900E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2045 2.2967 1.1517 0.9464 0.8137 0.8137 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14170.60833072 -Hartree energ DENC = -20432.11538230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.80320853 PAW double counting = 18979.90900957 -18835.61708303 entropy T*S EENTRO = 0.04269412 eigenvalues EBANDS = -2227.35555496 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48307177 eV energy without entropy = -383.52576589 energy(sigma->0) = -383.49730314 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2583548E-01 (-0.9534082E-02) number of electron 183.9999958 magnetization augmentation part 6.1491403 magnetization Broyden mixing: rms(total) = 0.99623E-01 rms(broyden)= 0.99436E-01 rms(prec ) = 0.11642E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1511 2.2565 1.2920 1.0368 1.0368 0.8942 0.3903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14170.60833072 -Hartree energ DENC = -20443.03878213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.03165094 PAW double counting = 19002.53530346 -18858.21065001 entropy T*S EENTRO = 0.05290914 eigenvalues EBANDS = -2216.67770399 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45723629 eV energy without entropy = -383.51014542 energy(sigma->0) = -383.47487267 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1744042E-01 (-0.2167526E-01) number of electron 183.9999958 magnetization augmentation part 6.1526627 magnetization Broyden mixing: rms(total) = 0.94545E-01 rms(broyden)= 0.94256E-01 rms(prec ) = 0.10904E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0784 2.2417 1.4705 1.0116 1.0116 0.7355 0.7355 0.3427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14170.60833072 -Hartree energ DENC = -20454.57631546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.21697978 PAW double counting = 18993.40412690 -18849.03741054 entropy T*S EENTRO = 0.05523379 eigenvalues EBANDS = -2205.35244664 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43979586 eV energy without entropy = -383.49502965 energy(sigma->0) = -383.45820713 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1660748E-01 (-0.1169351E-01) number of electron 183.9999957 magnetization augmentation part 6.1475763 magnetization Broyden mixing: rms(total) = 0.54969E-01 rms(broyden)= 0.54701E-01 rms(prec ) = 0.68793E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0771 1.9992 1.9992 1.1125 1.1125 0.7461 0.7461 0.4505 0.4505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14170.60833072 -Hartree energ DENC = -20461.46692456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.36007654 PAW double counting = 18996.25167230 -18851.87301107 entropy T*S EENTRO = 0.04917000 eigenvalues EBANDS = -2198.59420790 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42318839 eV energy without entropy = -383.47235838 energy(sigma->0) = -383.43957839 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1331504E-01 (-0.1296416E-02) number of electron 183.9999958 magnetization augmentation part 6.1466138 magnetization Broyden mixing: rms(total) = 0.28712E-01 rms(broyden)= 0.28605E-01 rms(prec ) = 0.41265E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2077 2.6568 2.6568 1.0780 1.0780 0.8995 0.8995 0.7978 0.4017 0.4017 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14170.60833072 -Hartree energ DENC = -20476.64715573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.60225947 PAW double counting = 18981.45268268 -18837.03649321 entropy T*S EENTRO = 0.04945028 eigenvalues EBANDS = -2183.68065314 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40987334 eV energy without entropy = -383.45932362 energy(sigma->0) = -383.42635677 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4536315E-02 (-0.1570376E-02) number of electron 183.9999958 magnetization augmentation part 6.1443607 magnetization Broyden mixing: rms(total) = 0.30366E-01 rms(broyden)= 0.30347E-01 rms(prec ) = 0.37182E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2398 3.0217 2.5991 1.0629 1.0629 1.1103 1.1103 0.9536 0.6436 0.4170 0.4170 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14170.60833072 -Hartree energ DENC = -20497.60071402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.91096542 PAW double counting = 18955.45142721 -18810.99102549 entropy T*S EENTRO = 0.04982988 eigenvalues EBANDS = -2163.07585634 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40533703 eV energy without entropy = -383.45516690 energy(sigma->0) = -383.42194699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.8685236E-02 (-0.1036241E-02) number of electron 183.9999958 magnetization augmentation part 6.1416612 magnetization Broyden mixing: rms(total) = 0.15021E-01 rms(broyden)= 0.14914E-01 rms(prec ) = 0.19993E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2365 3.4846 2.4794 1.2141 1.2141 0.9844 0.9844 1.0814 0.6664 0.6664 0.4130 0.4130 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14170.60833072 -Hartree energ DENC = -20507.87326542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.00883785 PAW double counting = 18936.86894801 -18792.40186107 entropy T*S EENTRO = 0.04924528 eigenvalues EBANDS = -2152.91596323 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41402226 eV energy without entropy = -383.46326755 energy(sigma->0) = -383.43043736 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6391518E-02 (-0.3284331E-03) number of electron 183.9999958 magnetization augmentation part 6.1411953 magnetization Broyden mixing: rms(total) = 0.21245E-01 rms(broyden)= 0.21199E-01 rms(prec ) = 0.25215E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2029 3.6410 2.4883 1.3339 1.3339 0.9932 0.9932 0.9109 0.9109 0.5010 0.5010 0.4140 0.4140 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14170.60833072 -Hartree energ DENC = -20513.64386183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06045062 PAW double counting = 18929.19906783 -18784.72630936 entropy T*S EENTRO = 0.04849977 eigenvalues EBANDS = -2147.20829711 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42041378 eV energy without entropy = -383.46891355 energy(sigma->0) = -383.43658037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.4896969E-02 (-0.1491284E-03) number of electron 183.9999957 magnetization augmentation part 6.1414854 magnetization Broyden mixing: rms(total) = 0.17696E-01 rms(broyden)= 0.17652E-01 rms(prec ) = 0.20548E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2481 4.0276 2.4411 1.8425 1.0707 1.0707 1.1046 1.1046 0.8639 0.8639 0.6945 0.4163 0.4163 0.3079 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14170.60833072 -Hartree energ DENC = -20516.58845506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.07321446 PAW double counting = 18924.99967733 -18780.52509397 entropy T*S EENTRO = 0.04914584 eigenvalues EBANDS = -2144.28383567 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42531075 eV energy without entropy = -383.47445660 energy(sigma->0) = -383.44169270 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.8369810E-02 (-0.1410820E-03) number of electron 183.9999958 magnetization augmentation part 6.1417365 magnetization Broyden mixing: rms(total) = 0.57780E-02 rms(broyden)= 0.57214E-02 rms(prec ) = 0.79099E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3502 5.2314 2.4910 2.3985 1.0098 1.0098 1.0989 1.0989 0.9658 0.8960 0.8960 0.6731 0.4160 0.4160 0.3015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14170.60833072 -Hartree energ DENC = -20521.50537607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09864699 PAW double counting = 18924.51993515 -18780.04434236 entropy T*S EENTRO = 0.04892043 eigenvalues EBANDS = -2139.40150101 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43368056 eV energy without entropy = -383.48260099 energy(sigma->0) = -383.44998737 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7560174E-02 (-0.9587027E-04) number of electron 183.9999958 magnetization augmentation part 6.1418071 magnetization Broyden mixing: rms(total) = 0.51410E-02 rms(broyden)= 0.51195E-02 rms(prec ) = 0.63772E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4242 6.0964 2.7663 2.3809 1.1635 1.1635 1.2102 1.0991 1.0991 0.9110 0.9110 0.7160 0.7160 0.4159 0.4159 0.2988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14170.60833072 -Hartree energ DENC = -20525.36339811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11030333 PAW double counting = 18921.65567510 -18777.17804498 entropy T*S EENTRO = 0.04925055 eigenvalues EBANDS = -2135.56506294 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44124074 eV energy without entropy = -383.49049129 energy(sigma->0) = -383.45765759 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6615099E-02 (-0.6570822E-04) number of electron 183.9999958 magnetization augmentation part 6.1414255 magnetization Broyden mixing: rms(total) = 0.46408E-02 rms(broyden)= 0.46308E-02 rms(prec ) = 0.53398E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4431 6.4560 2.9933 2.4170 1.3283 1.3283 1.1987 0.9849 0.9849 0.9927 0.9927 0.8117 0.8117 0.6580 0.4159 0.4159 0.2993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14170.60833072 -Hartree energ DENC = -20526.99784656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10775130 PAW double counting = 18923.38419444 -18778.90649734 entropy T*S EENTRO = 0.04903644 eigenvalues EBANDS = -2133.93453043 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44785584 eV energy without entropy = -383.49689228 energy(sigma->0) = -383.46420132 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4643370E-02 (-0.2359746E-04) number of electron 183.9999958 magnetization augmentation part 6.1411952 magnetization Broyden mixing: rms(total) = 0.19801E-02 rms(broyden)= 0.19758E-02 rms(prec ) = 0.24981E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5174 7.1280 3.3284 2.3217 2.1528 1.2385 1.2385 1.0623 1.0623 0.9910 0.9910 0.8627 0.8627 0.7473 0.6768 0.4159 0.4159 0.2992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14170.60833072 -Hartree energ DENC = -20527.55641663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10195320 PAW double counting = 18928.09263468 -18783.61554188 entropy T*S EENTRO = 0.04901618 eigenvalues EBANDS = -2133.37418105 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45249921 eV energy without entropy = -383.50151538 energy(sigma->0) = -383.46883793 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3508737E-02 (-0.2424049E-04) number of electron 183.9999958 magnetization augmentation part 6.1414702 magnetization Broyden mixing: rms(total) = 0.24938E-02 rms(broyden)= 0.24844E-02 rms(prec ) = 0.28114E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5723 7.6458 3.9381 2.4140 2.4140 1.1895 1.1895 0.9769 0.9769 1.1699 0.9914 0.9914 0.9215 0.9215 0.7152 0.7152 0.4159 0.4159 0.2992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14170.60833072 -Hartree energ DENC = -20527.94149832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09366546 PAW double counting = 18930.37064635 -18785.89230397 entropy T*S EENTRO = 0.04908740 eigenvalues EBANDS = -2132.98564118 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45600794 eV energy without entropy = -383.50509535 energy(sigma->0) = -383.47237041 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1626875E-02 (-0.7032045E-05) number of electron 183.9999958 magnetization augmentation part 6.1414092 magnetization Broyden mixing: rms(total) = 0.20006E-02 rms(broyden)= 0.20005E-02 rms(prec ) = 0.22116E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5792 7.7849 4.1098 2.4960 2.4960 1.0052 1.0052 1.2388 1.2388 1.2586 0.9622 0.9622 1.0263 1.0263 0.7963 0.7963 0.6708 0.4159 0.4159 0.2992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14170.60833072 -Hartree energ DENC = -20528.07029362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09070017 PAW double counting = 18931.11890844 -18786.64056076 entropy T*S EENTRO = 0.04907361 eigenvalues EBANDS = -2132.85549897 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45763482 eV energy without entropy = -383.50670843 energy(sigma->0) = -383.47399269 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.6770136E-03 (-0.2556132E-05) number of electron 183.9999958 magnetization augmentation part 6.1413348 magnetization Broyden mixing: rms(total) = 0.10443E-02 rms(broyden)= 0.10432E-02 rms(prec ) = 0.11888E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6390 8.0038 4.8472 2.5795 2.5795 1.4942 1.4942 1.0166 1.0166 1.1450 1.1450 1.1799 0.9891 0.9891 0.8709 0.8709 0.7415 0.6863 0.4159 0.4159 0.2992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14170.60833072 -Hartree energ DENC = -20528.12400138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09012321 PAW double counting = 18930.23369269 -18785.75528990 entropy T*S EENTRO = 0.04906357 eigenvalues EBANDS = -2132.80193633 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45831183 eV energy without entropy = -383.50737540 energy(sigma->0) = -383.47466635 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.5411680E-03 (-0.2926340E-05) number of electron 183.9999958 magnetization augmentation part 6.1412387 magnetization Broyden mixing: rms(total) = 0.10314E-02 rms(broyden)= 0.10252E-02 rms(prec ) = 0.11461E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6265 8.0062 5.0752 2.5867 2.5867 1.9519 1.0298 1.0298 1.2548 1.2548 1.1409 1.1409 1.0236 1.0236 0.8735 0.8735 0.7462 0.7462 0.6809 0.4159 0.4159 0.2992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14170.60833072 -Hartree energ DENC = -20528.17102216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08967092 PAW double counting = 18929.73080040 -18785.25268380 entropy T*S EENTRO = 0.04902261 eigenvalues EBANDS = -2132.75467728 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45885300 eV energy without entropy = -383.50787561 energy(sigma->0) = -383.47519387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1519277E-03 (-0.3824756E-06) number of electron 183.9999958 magnetization augmentation part 6.1412483 magnetization Broyden mixing: rms(total) = 0.57238E-03 rms(broyden)= 0.57222E-03 rms(prec ) = 0.63630E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6345 8.1795 5.1597 2.6526 2.6526 1.8122 1.8122 1.0574 1.0574 1.1778 1.1778 1.0109 1.0109 1.0288 1.0288 0.8882 0.8882 0.7774 0.7774 0.6790 0.4159 0.4159 0.2992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14170.60833072 -Hartree energ DENC = -20528.19854452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08993526 PAW double counting = 18929.55963201 -18785.08165202 entropy T*S EENTRO = 0.04903516 eigenvalues EBANDS = -2132.72744712 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45900493 eV energy without entropy = -383.50804008 energy(sigma->0) = -383.47534998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1221901E-03 (-0.4586203E-06) number of electron 183.9999958 magnetization augmentation part 6.1412873 magnetization Broyden mixing: rms(total) = 0.31463E-03 rms(broyden)= 0.31417E-03 rms(prec ) = 0.35707E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6690 8.4549 5.4247 3.0157 2.4098 2.1474 2.1474 1.0757 1.0757 1.0961 1.0961 1.1665 1.1665 0.9746 0.9746 0.9648 0.9648 0.8365 0.8365 0.7418 0.6859 0.4159 0.4159 0.2992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14170.60833072 -Hartree energ DENC = -20528.21981007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08982083 PAW double counting = 18929.32165366 -18784.84368242 entropy T*S EENTRO = 0.04904076 eigenvalues EBANDS = -2132.70618619 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45912712 eV energy without entropy = -383.50816788 energy(sigma->0) = -383.47547404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.7944858E-04 (-0.2058961E-06) number of electron 183.9999958 magnetization augmentation part 6.1412918 magnetization Broyden mixing: rms(total) = 0.24421E-03 rms(broyden)= 0.24301E-03 rms(prec ) = 0.28090E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6843 8.6020 5.7586 3.3764 2.3400 2.3400 1.5650 1.5650 1.3716 1.1972 1.1972 1.0595 1.0595 0.9755 0.9755 1.0265 1.0265 0.4159 0.4159 0.8543 0.8543 0.7349 0.7349 0.6781 0.2992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14170.60833072 -Hartree energ DENC = -20528.23958803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09001206 PAW double counting = 18929.32143789 -18784.84347229 entropy T*S EENTRO = 0.04905407 eigenvalues EBANDS = -2132.68668657 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45920657 eV energy without entropy = -383.50826063 energy(sigma->0) = -383.47555792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3909513E-04 (-0.1187391E-06) number of electron 183.9999958 magnetization augmentation part 6.1412825 magnetization Broyden mixing: rms(total) = 0.10532E-03 rms(broyden)= 0.10510E-03 rms(prec ) = 0.12524E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7146 8.7170 5.9927 3.6536 2.3984 2.3984 1.9698 1.9698 1.1304 1.1304 1.0637 1.0637 1.1763 1.1763 1.0084 1.0084 0.9927 0.8969 0.8969 0.8250 0.8250 0.7562 0.6832 0.4159 0.4159 0.2992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14170.60833072 -Hartree energ DENC = -20528.24499953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08995758 PAW double counting = 18929.31981374 -18784.84179764 entropy T*S EENTRO = 0.04904879 eigenvalues EBANDS = -2132.68130491 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45924566 eV energy without entropy = -383.50829445 energy(sigma->0) = -383.47559526 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2872037E-04 (-0.9269981E-07) number of electron 183.9999958 magnetization augmentation part 6.1412840 magnetization Broyden mixing: rms(total) = 0.54450E-04 rms(broyden)= 0.54224E-04 rms(prec ) = 0.66530E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7430 8.7986 6.4638 4.0661 2.5846 2.5846 1.8008 1.8008 1.2376 1.2376 1.3523 1.3523 1.0561 1.0561 0.9965 0.9965 0.4159 0.4159 0.9690 0.9690 0.8796 0.8796 0.8959 0.6822 0.7638 0.7638 0.2992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14170.60833072 -Hartree energ DENC = -20528.24683547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08983540 PAW double counting = 18929.37289727 -18784.89483420 entropy T*S EENTRO = 0.04904670 eigenvalues EBANDS = -2132.67942038 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45927438 eV energy without entropy = -383.50832108 energy(sigma->0) = -383.47562328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1229233E-04 (-0.5914777E-07) number of electron 183.9999958 magnetization augmentation part 6.1412938 magnetization Broyden mixing: rms(total) = 0.10607E-03 rms(broyden)= 0.10590E-03 rms(prec ) = 0.11650E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7334 8.8589 6.5546 4.3010 2.5875 2.5875 1.6718 1.6718 1.4156 1.4156 1.1140 1.1140 1.0458 1.0458 1.1883 1.1883 0.9846 0.9846 0.4159 0.4159 0.9804 0.9804 0.8714 0.8714 0.6823 0.7780 0.7780 0.2992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14170.60833072 -Hartree energ DENC = -20528.24972594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08981031 PAW double counting = 18929.42095306 -18784.94289330 entropy T*S EENTRO = 0.04904993 eigenvalues EBANDS = -2132.67651703 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45928667 eV energy without entropy = -383.50833660 energy(sigma->0) = -383.47563665 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5015336E-05 (-0.2343008E-07) number of electron 183.9999958 magnetization augmentation part 6.1412938 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14170.60833072 -Hartree energ DENC = -20528.25213200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08984525 PAW double counting = 18929.40970235 -18784.93165165 entropy T*S EENTRO = 0.04904649 eigenvalues EBANDS = -2132.67413843 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45929169 eV energy without entropy = -383.50833818 energy(sigma->0) = -383.47564052 -------------------------------------------------------------------------------------------------------- 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 -57.5508 2 -57.3912 3 -57.9553 4 -57.6554 5 -57.5644 6 -58.0456 7 -93.0364 8 -93.4936 9 -93.0472 10 -92.7795 11 -92.7789 12 -93.1711 13 -93.5865 14 -93.1354 15 -92.8639 16 -92.8155 17 -79.3499 18 -79.7199 19 -80.4156 20 -80.2180 21 -79.5626 22 -79.7820 23 -80.4981 24 -80.2810 25 -72.0002 26 -72.2248 27 -72.2328 28 -71.9468 29 -72.2449 30 -72.3397 31 -41.6786 32 -41.5816 33 -43.3763 34 -41.1835 35 -41.1466 36 -41.2479 37 -41.7639 38 -41.7934 39 -41.7213 40 -44.7346 41 -44.6569 42 -39.7622 43 -39.7142 44 -39.7341 45 -39.7451 46 -39.6876 47 -39.7725 48 -42.8884 49 -42.9561 50 -42.8930 51 -42.9559 52 -41.7862 53 -41.6904 54 -43.6495 55 -41.3882 56 -41.3260 57 -41.4460 58 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charge-density along one line pseudopotential strength for first ion, spin component: 1 10.178 13.534 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.534 17.996 0.002 0.004 -0.002 -0.006 -0.014 0.005 0.001 0.002 -4.314 0.001 -0.003 8.443 -0.003 0.005 0.003 0.004 0.001 -4.312 0.001 -0.003 8.438 -0.002 -0.001 -0.002 -0.003 0.001 -4.308 0.005 -0.002 8.431 -0.004 -0.006 8.443 -0.003 0.005 -18.655 0.005 -0.010 -0.010 -0.014 -0.003 8.438 -0.002 0.005 -18.647 0.003 0.004 0.005 0.005 -0.002 8.431 -0.010 0.003 -18.633 total augmentation occupancy for first ion, spin component: 1 7.258 -3.077 0.104 0.201 -0.043 0.016 0.031 -0.007 -3.077 1.332 -0.079 -0.159 0.039 -0.009 -0.017 0.004 0.104 -0.079 1.590 -0.000 -0.006 0.137 -0.003 0.005 0.201 -0.159 -0.000 1.588 0.002 -0.003 0.131 -0.002 -0.043 0.039 -0.006 0.002 1.602 0.005 -0.002 0.124 0.016 -0.009 0.137 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.007 0.004 0.005 -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 4991.53738 3840.36088 5338.69734 627.32787 -450.89516 1337.44171 Hartree 6982.77880 5968.67918 7576.79974 532.09638 -380.27358 1299.46439 E(xc) -723.72222 -723.96348 -723.83478 0.24555 -0.26193 -0.10600 Local -13966.00798-11797.97929-14883.59588 -1152.68516 809.89191 -2640.42499 n-local -65.08364 -62.41177 -63.86384 -0.21332 -0.47043 -1.82464 augment 10.95534 10.15079 10.04872 -0.28960 1.46995 0.00835 Kinetic 2745.49765 2740.39829 2722.27103 -5.70684 19.60749 5.52903 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.2819330 -12.0026695 -10.7149177 0.7748907 -0.9317532 0.0878552 in kB -2.0084064 -2.1367117 -1.9074665 0.1379458 -0.1658704 0.0156400 external PRESSURE = -2.0175282 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 ----------------------------------------------------------------------------------------------- 0.953E+02 -.314E+02 -.106E+03 -.941E+02 0.300E+02 0.103E+03 -.113E+01 0.142E+01 0.332E+01 -.554E-04 -.181E-04 0.372E-04 0.559E+02 0.183E+03 0.247E+02 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-.261E-04 -.266E+02 -.563E+02 -.558E+02 0.277E+02 0.621E+02 0.573E+02 -.115E+01 -.648E+01 -.170E+01 -.605E-05 -.703E-04 -.352E-04 -.734E+02 0.556E+02 -.454E+02 0.776E+02 -.586E+02 0.466E+02 -.512E+01 0.375E+01 -.149E+01 -.460E-04 0.331E-04 -.513E-04 -.697E+02 0.110E+02 0.649E+02 0.748E+02 -.947E+01 -.696E+02 -.510E+01 -.159E+01 0.476E+01 -.637E-04 0.718E-05 0.841E-04 -.345E+02 0.842E+02 -.324E+02 0.366E+02 -.901E+02 0.369E+02 -.197E+01 0.562E+01 -.434E+01 -.265E-04 0.110E-03 -.404E-04 ----------------------------------------------------------------------------------------------- 0.391E+02 -.592E+02 -.340E+02 -.156E-12 0.711E-13 0.703E-12 -.390E+02 0.592E+02 0.340E+02 0.108E-02 -.227E-02 0.234E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.24383 10.56289 4.70588 0.064078 0.000634 0.022210 7.78571 7.94769 3.99395 0.015380 -0.009835 0.018978 3.88610 9.14380 3.22943 0.008547 0.009017 0.003614 19.60543 12.76881 7.47478 -0.002522 0.045617 0.002653 16.72697 11.59657 7.56187 -0.107875 0.037925 -0.020839 18.07708 15.50096 7.46465 0.006194 0.001922 0.003103 7.85849 9.81190 4.08251 -0.166929 -0.088359 -0.048043 4.84253 10.73161 3.49732 -0.006477 0.015480 0.002474 10.60033 10.81158 5.23213 -0.089890 0.131739 0.052143 13.24771 9.50174 5.20460 0.005375 0.053481 -0.126359 11.02867 8.46729 7.09198 -0.024922 -0.173282 0.098431 18.41462 11.49227 6.78129 0.063684 -0.127674 0.087287 19.51503 14.49873 6.79748 0.046557 0.014202 -0.000699 19.30394 8.42880 6.71061 -0.007352 0.080045 0.197795 17.34442 6.40385 5.64274 0.061925 -0.033207 0.328159 17.18267 7.30105 8.56236 0.073192 0.138242 0.188023 8.21801 10.42730 2.59263 -0.035340 0.107335 -0.083186 9.05707 10.23518 5.13297 0.063904 0.015218 0.069989 5.57122 11.25597 2.08255 -0.025321 0.018002 -0.011039 3.78827 11.95197 3.92545 -0.042295 -0.019127 -0.004327 18.26825 11.66137 5.14273 -0.051838 -0.142805 0.018349 19.01945 9.99604 7.12854 -0.022548 -0.018763 -0.061376 19.41614 14.26645 5.14080 -0.077945 -0.085498 0.079441 20.93604 15.33921 7.03923 -0.021398 0.143853 0.134083 11.63407 9.55197 5.85516 0.013426 -0.033803 -0.026590 10.14746 9.21081 8.37831 -0.139459 -0.007909 -0.131433 13.85879 11.11662 5.24803 0.068347 -0.000339 0.015028 17.93923 7.39035 6.98439 -0.079887 -0.141209 -0.335206 18.24517 7.69528 9.85837 1.052105 -0.001731 0.540580 18.37402 5.13629 5.07159 -0.094868 0.396199 -0.245549 5.89433 9.99962 5.58819 0.004691 -0.005384 0.001815 6.48257 11.58133 5.06177 -0.005176 0.000398 -0.006592 7.46717 10.88020 2.14963 0.070809 -0.079641 0.052425 7.62405 7.48181 4.97793 0.003711 0.021728 -0.009081 8.73494 7.56254 3.59122 -0.002009 -0.020828 0.001905 6.98194 7.61787 3.31764 0.004457 -0.004664 0.006685 3.09457 9.27727 2.47730 -0.025342 0.000837 -0.020763 3.41274 8.79803 4.16157 -0.007616 -0.004790 0.009842 4.54678 8.33728 2.87810 0.010814 0.003463 -0.001558 5.00861 11.71945 1.44146 0.017184 -0.003855 0.004371 2.93168 11.69360 4.29932 0.014980 0.015138 -0.010198 11.09858 11.22631 3.89728 0.016002 0.012127 -0.080948 10.55719 11.98465 6.16025 -0.001391 -0.062870 -0.034700 13.99059 8.48052 5.99513 0.064347 -0.081806 0.074259 13.30587 9.11901 3.75999 -0.037887 -0.012140 0.018261 10.08638 7.47732 6.48691 0.031320 0.043265 0.019502 12.21538 7.77500 7.67983 -0.053011 0.053567 -0.032248 9.19853 9.54071 8.20029 0.078625 -0.047541 0.012704 10.61640 9.83512 9.02729 0.073843 0.060717 0.075269 14.61487 11.38065 4.61981 0.019098 0.006930 -0.060385 13.98215 11.57212 6.14842 0.011448 0.055536 0.076437 19.47059 12.79413 8.56973 0.050672 0.022991 0.008804 20.63269 12.40966 7.28790 -0.004031 -0.014584 0.011138 18.67034 12.47691 4.78810 0.066586 0.156994 -0.052583 16.72992 11.43714 8.65075 0.046549 -0.012565 -0.034383 16.10347 10.81413 7.10245 -0.083018 0.019273 0.054863 16.25668 12.57258 7.35776 -0.002992 -0.046212 0.014134 18.04800 16.51095 7.02755 0.007812 -0.001191 -0.017575 18.14236 15.61364 8.55891 0.015555 -0.007779 -0.006771 17.11271 15.01797 7.24628 0.013809 -0.014350 -0.018652 19.62055 15.01847 4.56687 0.032774 0.098134 -0.066063 20.93774 16.03710 7.71703 -0.001037 -0.127158 -0.124462 19.63798 8.32581 5.26250 0.029852 -0.017731 -0.089517 20.47766 8.01996 7.53744 -0.010546 -0.023572 -0.039817 16.08967 5.77666 6.15438 0.021490 0.014255 -0.029537 17.09846 7.26659 4.46564 -0.016855 0.086079 -0.135318 16.05774 8.27841 8.69152 0.009240 -0.043208 -0.068353 16.69113 5.90901 8.75829 -0.012881 -0.043254 -0.039591 18.43059 8.68278 10.10682 -0.121629 -0.727878 -0.193501 19.07597 7.09840 10.08530 -0.941542 0.713874 -0.281298 19.11012 5.36581 4.40587 -0.026421 -0.042452 0.032183 18.65395 4.37520 5.67236 0.091870 -0.265221 0.211598 ----------------------------------------------------------------------------------- total drift: 0.016809 -0.054712 0.003718 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4592916886 eV energy without entropy= -383.5083381770 energy(sigma->0) = -383.47564052 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.178 2 0.672 1.505 0.017 2.194 3 0.672 1.505 0.017 2.193 4 0.672 1.495 0.013 2.180 5 0.672 1.506 0.017 2.196 6 0.671 1.503 0.017 2.191 7 0.667 0.962 0.336 1.965 8 0.673 0.959 0.318 1.950 9 0.678 0.963 0.268 1.908 10 0.680 0.987 0.240 1.907 11 0.679 0.980 0.235 1.894 12 0.666 0.963 0.336 1.966 13 0.672 0.958 0.317 1.947 14 0.673 0.965 0.274 1.912 15 0.679 0.978 0.232 1.889 16 0.680 0.981 0.239 1.899 17 1.243 2.950 0.010 4.204 18 1.236 2.973 0.005 4.214 19 1.242 2.952 0.010 4.204 20 1.245 2.943 0.010 4.199 21 1.243 2.952 0.010 4.206 22 1.235 2.975 0.005 4.214 23 1.242 2.953 0.010 4.205 24 1.245 2.941 0.010 4.196 25 0.974 2.199 0.006 3.179 26 0.965 2.231 0.014 3.210 27 0.967 2.232 0.014 3.213 28 0.974 2.193 0.006 3.173 29 0.959 2.216 0.013 3.188 30 0.964 2.236 0.014 3.214 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.147 0.006 0.000 0.154 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 0.162 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 0.155 0.006 0.000 0.161 42 0.152 0.001 0.000 0.153 43 0.152 0.001 0.000 0.152 44 0.152 0.001 0.000 0.153 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 47 0.151 0.001 0.000 0.152 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 0.165 51 0.162 0.004 0.000 0.166 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.150 0.006 0.000 0.156 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.155 0.006 0.000 0.161 62 0.154 0.006 0.000 0.160 63 0.152 0.001 0.000 0.153 64 0.152 0.001 0.000 0.153 65 0.151 0.001 0.000 0.152 66 0.152 0.001 0.000 0.153 67 0.151 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.156 0.004 0.000 0.160 70 0.153 0.003 0.000 0.157 71 0.161 0.004 0.000 0.165 72 0.163 0.004 0.000 0.168 -------------------------------------------------- tot 33.10 55.76 3.03 91.89 total amount of memory used by VASP MPI-rank0 563008. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7976. 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): 712.998 User time (sec): 637.499 System time (sec): 75.499 Elapsed time (sec): 716.351 Maximum memory used (kb): 1305004. Average memory used (kb): N/A Minor page faults: 378459 Major page faults: 0 Voluntary context switches: 12826