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 08:47:50 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 0.398 0.266- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.130 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.653 0.638 0.498- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.557 0.580 0.503- 56 1.10 55 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 1.66 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 1.49 43 1.49 18 1.65 25 1.75 10 0.442 0.475 0.348- 45 1.49 44 1.49 27 1.73 25 1.74 11 0.368 0.423 0.473- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.613 0.574 0.451- 22 1.65 21 1.65 5 1.86 4 1.88 13 0.650 0.725 0.453- 24 1.67 23 1.67 4 1.86 6 1.88 14 0.643 0.421 0.448- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.578 0.320 0.377- 66 1.49 65 1.49 30 1.72 28 1.75 16 0.573 0.365 0.571- 67 1.49 68 1.49 28 1.76 29 1.76 17 0.274 0.523 0.173- 33 0.98 7 1.66 18 0.302 0.512 0.343- 7 1.65 9 1.65 19 0.186 0.563 0.139- 40 0.97 8 1.68 20 0.126 0.598 0.261- 41 0.97 8 1.67 21 0.610 0.583 0.342- 54 0.98 12 1.65 22 0.634 0.500 0.475- 14 1.64 12 1.65 23 0.647 0.713 0.343- 61 0.97 13 1.67 24 0.698 0.766 0.469- 62 0.97 13 1.67 25 0.388 0.478 0.390- 10 1.74 9 1.75 11 1.76 26 0.338 0.461 0.558- 48 1.02 49 1.02 11 1.73 27 0.463 0.556 0.352- 51 1.02 50 1.02 10 1.73 28 0.598 0.369 0.465- 14 1.74 15 1.75 16 1.76 29 0.609 0.385 0.659- 70 0.99 69 0.99 16 1.76 30 0.613 0.257 0.338- 71 1.02 72 1.03 15 1.72 31 0.196 0.500 0.373- 1 1.10 32 0.216 0.579 0.338- 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 0.379 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 0.278- 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 0.286- 20 0.97 42 0.370 0.561 0.259- 9 1.49 43 0.352 0.599 0.410- 9 1.49 44 0.466 0.424 0.401- 10 1.49 45 0.444 0.457 0.251- 10 1.49 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 0.570 0.309- 27 1.02 51 0.468 0.578 0.412- 27 1.02 52 0.649 0.639 0.571- 4 1.10 53 0.687 0.620 0.486- 4 1.10 54 0.623 0.624 0.319- 21 0.98 55 0.557 0.571 0.575- 5 1.10 56 0.536 0.542 0.471- 5 1.10 57 0.542 0.629 0.490- 5 1.10 58 0.602 0.825 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 0.305- 23 0.97 62 0.698 0.801 0.514- 24 0.97 63 0.655 0.416 0.350- 14 1.50 64 0.683 0.401 0.502- 14 1.49 65 0.536 0.288 0.410- 15 1.49 66 0.570 0.363 0.297- 15 1.49 67 0.536 0.414 0.579- 16 1.49 68 0.556 0.296 0.584- 16 1.49 69 0.615 0.433 0.673- 29 0.99 70 0.635 0.356 0.672- 29 0.99 71 0.637 0.268 0.294- 30 1.02 72 0.622 0.219 0.380- 30 1.03 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) 0.207970420 0.528200600 0.313914060 0.259587670 0.397655680 0.265903050 0.129531170 0.457112090 0.215330840 0.653044300 0.638156750 0.498362880 0.557010490 0.579973740 0.502569530 0.602529020 0.774900230 0.498054960 0.261787280 0.490845420 0.272307660 0.161291750 0.536615530 0.233146060 0.353295410 0.540694080 0.348839180 0.441876240 0.475409920 0.347581370 0.367589360 0.423222520 0.472972310 0.613497850 0.574283280 0.451455300 0.650297100 0.724541330 0.453293880 0.643354380 0.421413710 0.447574610 0.578403760 0.319911620 0.376848930 0.572675310 0.365274130 0.570812600 0.273980280 0.522582300 0.173354760 0.301816530 0.511556910 0.342600350 0.185672220 0.562653360 0.138829090 0.126083670 0.597631780 0.261098670 0.609539600 0.582611580 0.342068100 0.633510400 0.499513570 0.474998210 0.646791440 0.713271140 0.342955940 0.697812370 0.766393470 0.469370240 0.387872530 0.477646840 0.390253340 0.338194800 0.460718280 0.558433960 0.462694100 0.555832640 0.351868480 0.597922180 0.369058670 0.464987770 0.609235560 0.384889650 0.658841970 0.612613840 0.257315940 0.338366380 0.196290030 0.499785000 0.372534330 0.215884850 0.579104500 0.337765960 0.248874790 0.544303490 0.143442290 0.254322820 0.374449900 0.331516410 0.291264770 0.378575090 0.239081700 0.232815930 0.381018890 0.220924680 0.103066460 0.463598270 0.165220360 0.113843100 0.439646000 0.277509530 0.151716120 0.416981920 0.191838530 0.167002260 0.585796890 0.095999060 0.097597130 0.585026570 0.286399370 0.369785640 0.560903900 0.259411030 0.351988360 0.599266370 0.410095520 0.466315080 0.423824740 0.400597650 0.443971680 0.457108690 0.251319590 0.336158380 0.374043310 0.432427620 0.407100310 0.388870140 0.511926060 0.306661460 0.477320880 0.546938760 0.354121330 0.491770900 0.602099010 0.487144540 0.569623710 0.308565580 0.467607020 0.578190830 0.412015250 0.648612010 0.639351130 0.571363270 0.687174410 0.619824250 0.485878810 0.622659880 0.624139430 0.319014330 0.556857780 0.571118570 0.575004250 0.536002730 0.541555060 0.471081630 0.541792570 0.629168940 0.489891170 0.601658970 0.825397640 0.468721560 0.604609690 0.780528260 0.571047300 0.570396750 0.750794130 0.483226880 0.653932840 0.750970590 0.304684410 0.697966300 0.801232660 0.514110740 0.654663260 0.416257290 0.350486940 0.682556980 0.400988630 0.502228800 0.536422620 0.288379430 0.409828580 0.570037510 0.362994380 0.297340990 0.535605420 0.414414070 0.578878370 0.556251650 0.295647520 0.583683260 0.614526250 0.432744110 0.673224770 0.635085720 0.355769010 0.671791110 0.637484880 0.268242580 0.294188430 0.622366620 0.218688310 0.379509690 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) 0.20797042 0.52820060 0.31391406 0.25958767 0.39765568 0.26590305 0.12953117 0.45711209 0.21533084 0.65304430 0.63815675 0.49836288 0.55701049 0.57997374 0.50256953 0.60252902 0.77490023 0.49805496 0.26178728 0.49084542 0.27230766 0.16129175 0.53661553 0.23314606 0.35329541 0.54069408 0.34883918 0.44187624 0.47540992 0.34758137 0.36758936 0.42322252 0.47297231 0.61349785 0.57428328 0.45145530 0.65029710 0.72454133 0.45329388 0.64335438 0.42141371 0.44757461 0.57840376 0.31991162 0.37684893 0.57267531 0.36527413 0.57081260 0.27398028 0.52258230 0.17335476 0.30181653 0.51155691 0.34260035 0.18567222 0.56265336 0.13882909 0.12608367 0.59763178 0.26109867 0.60953960 0.58261158 0.34206810 0.63351040 0.49951357 0.47499821 0.64679144 0.71327114 0.34295594 0.69781237 0.76639347 0.46937024 0.38787253 0.47764684 0.39025334 0.33819480 0.46071828 0.55843396 0.46269410 0.55583264 0.35186848 0.59792218 0.36905867 0.46498777 0.60923556 0.38488965 0.65884197 0.61261384 0.25731594 0.33836638 0.19629003 0.49978500 0.37253433 0.21588485 0.57910450 0.33776596 0.24887479 0.54430349 0.14344229 0.25432282 0.37444990 0.33151641 0.29126477 0.37857509 0.23908170 0.23281593 0.38101889 0.22092468 0.10306646 0.46359827 0.16522036 0.11384310 0.43964600 0.27750953 0.15171612 0.41698192 0.19183853 0.16700226 0.58579689 0.09599906 0.09759713 0.58502657 0.28639937 0.36978564 0.56090390 0.25941103 0.35198836 0.59926637 0.41009552 0.46631508 0.42382474 0.40059765 0.44397168 0.45710869 0.25131959 0.33615838 0.37404331 0.43242762 0.40710031 0.38887014 0.51192606 0.30666146 0.47732088 0.54693876 0.35412133 0.49177090 0.60209901 0.48714454 0.56962371 0.30856558 0.46760702 0.57819083 0.41201525 0.64861201 0.63935113 0.57136327 0.68717441 0.61982425 0.48587881 0.62265988 0.62413943 0.31901433 0.55685778 0.57111857 0.57500425 0.53600273 0.54155506 0.47108163 0.54179257 0.62916894 0.48989117 0.60165897 0.82539764 0.46872156 0.60460969 0.78052826 0.57104730 0.57039675 0.75079413 0.48322688 0.65393284 0.75097059 0.30468441 0.69796630 0.80123266 0.51411074 0.65466326 0.41625729 0.35048694 0.68255698 0.40098863 0.50222880 0.53642262 0.28837943 0.40982858 0.57003751 0.36299438 0.29734099 0.53560542 0.41441407 0.57887837 0.55625165 0.29564752 0.58368326 0.61452625 0.43274411 0.67322477 0.63508572 0.35576901 0.67179111 0.63748488 0.26824258 0.29418843 0.62236662 0.21868831 0.37950969 position of ions in cartesian coordinates (Angst): 6.23911260 10.56401200 4.70871090 7.78763010 7.95311360 3.98854575 3.88593510 9.14224180 3.22996260 19.59132900 12.76313500 7.47544320 16.71031470 11.59947480 7.53854295 18.07587060 15.49800460 7.47082440 7.85361840 9.81690840 4.08461490 4.83875250 10.73231060 3.49719090 10.59886230 10.81388160 5.23258770 13.25628720 9.50819840 5.21372055 11.02768080 8.46445040 7.09458465 18.40493550 11.48566560 6.77182950 19.50891300 14.49082660 6.79940820 19.30063140 8.42827420 6.71361915 17.35211280 6.39823240 5.65273395 17.18025930 7.30548260 8.56218900 8.21940840 10.45164600 2.60032140 9.05449590 10.23113820 5.13900525 5.57016660 11.25306720 2.08243635 3.78251010 11.95263560 3.91648005 18.28618800 11.65223160 5.13102150 19.00531200 9.99027140 7.12497315 19.40374320 14.26542280 5.14433910 20.93437110 15.32786940 7.04055360 11.63617590 9.55293680 5.85380010 10.14584400 9.21436560 8.37650940 13.88082300 11.11665280 5.27802720 17.93766540 7.38117340 6.97481655 18.27706680 7.69779300 9.88262955 18.37841520 5.14631880 5.07549570 5.88870090 9.99570000 5.58801495 6.47654550 11.58209000 5.06648940 7.46624370 10.88606980 2.15163435 7.62968460 7.48899800 4.97274615 8.73794310 7.57150180 3.58622550 6.98447790 7.62037780 3.31387020 3.09199380 9.27196540 2.47830540 3.41529300 8.79292000 4.16264295 4.55148360 8.33963840 2.87757795 5.01006780 11.71593780 1.43998590 2.92791390 11.70053140 4.29599055 11.09356920 11.21807800 3.89116545 10.55965080 11.98532740 6.15143280 13.98945240 8.47649480 6.00896475 13.31915040 9.14217380 3.76979385 10.08475140 7.48086620 6.48641430 12.21300930 7.77740280 7.67889090 9.19984380 9.54641760 8.20408140 10.62363990 9.83541800 9.03148515 14.61433620 11.39247420 4.62848370 14.02821060 11.56381660 6.18022875 19.45836030 12.78702260 8.57044905 20.61523230 12.39648500 7.28818215 18.67979640 12.48278860 4.78521495 16.70573340 11.42237140 8.62506375 16.08008190 10.83110120 7.06622445 16.25377710 12.58337880 7.34836755 18.04976910 16.50795280 7.03082340 18.13829070 15.61056520 8.56570950 17.11190250 15.01588260 7.24840320 19.61798520 15.01941180 4.57026615 20.93898900 16.02465320 7.71166110 19.63989780 8.32514580 5.25730410 20.47670940 8.01977260 7.53343200 16.09267860 5.76758860 6.14742870 17.10112530 7.25988760 4.46011485 16.06816260 8.28828140 8.68317555 16.68754950 5.91295040 8.75524890 18.43578750 8.65488220 10.09837155 19.05257160 7.11538020 10.07686665 19.12454640 5.36485160 4.41282645 18.67099860 4.37376620 5.69264535 -------------------------------------------------------------------------------------------------------- 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 563018. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7986. 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 2393 Maximum index for augmentation-charges 1421 (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) : 0.1449240E+04 (-0.4419811E+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 = 14182.06787553 -Hartree energ DENC = -19699.49914691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85250842 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00115137 eigenvalues EBANDS = -1103.03024572 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1449.23979214 eV energy without entropy = 1449.24094351 energy(sigma->0) = 1449.24017593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1224633E+04 (-0.1148635E+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 = 14182.06787553 -Hartree energ DENC = -19699.49914691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85250842 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04648218 eigenvalues EBANDS = -2327.71100623 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.60666517 eV energy without entropy = 224.56018299 energy(sigma->0) = 224.59117111 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5871703E+03 (-0.5838146E+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 = 14182.06787553 -Hartree energ DENC = -19699.49914691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85250842 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02806538 eigenvalues EBANDS = -2914.86291693 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.56366233 eV energy without entropy = -362.59172770 energy(sigma->0) = -362.57301745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7087557E+02 (-0.7064640E+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 = 14182.06787553 -Hartree energ DENC = -19699.49914691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85250842 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04006254 eigenvalues EBANDS = -2985.75048907 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.43923731 eV energy without entropy = -433.47929985 energy(sigma->0) = -433.45259149 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1592305E+01 (-0.1589655E+01) number of electron 184.0000037 magnetization augmentation part 8.2911628 magnetization Broyden mixing: rms(total) = 0.42631E+01 rms(broyden)= 0.42606E+01 rms(prec ) = 0.44233E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14182.06787553 -Hartree energ DENC = -19699.49914691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85250842 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04024853 eigenvalues EBANDS = -2987.34297967 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.03154192 eV energy without entropy = -435.07179044 energy(sigma->0) = -435.04495809 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4602111E+02 (-0.1481238E+02) number of electron 184.0000035 magnetization augmentation part 6.3937547 magnetization Broyden mixing: rms(total) = 0.20808E+01 rms(broyden)= 0.20800E+01 rms(prec ) = 0.21193E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1500 1.1500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14182.06787553 -Hartree energ DENC = -20128.21388284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.18463003 PAW double counting = 10120.19929606 -9974.71157887 entropy T*S EENTRO = 0.05548316 eigenvalues EBANDS = -2532.83395853 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.01042985 eV energy without entropy = -389.06591301 energy(sigma->0) = -389.02892424 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3463778E+01 (-0.1350513E+01) number of electron 184.0000034 magnetization augmentation part 6.1033678 magnetization Broyden mixing: rms(total) = 0.10417E+01 rms(broyden)= 0.10415E+01 rms(prec ) = 0.10671E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2848 1.2848 1.2848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14182.06787553 -Hartree energ DENC = -20270.98860511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.38489507 PAW double counting = 15007.11651563 -14862.35121922 entropy T*S EENTRO = 0.03846056 eigenvalues EBANDS = -2394.05627975 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.54665169 eV energy without entropy = -385.58511225 energy(sigma->0) = -385.55947188 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1450534E+01 (-0.2521468E+00) number of electron 184.0000034 magnetization augmentation part 6.1969391 magnetization Broyden mixing: rms(total) = 0.44127E+00 rms(broyden)= 0.44118E+00 rms(prec ) = 0.46094E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4506 2.2231 1.0643 1.0643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14182.06787553 -Hartree energ DENC = -20344.08789109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.37300787 PAW double counting = 17213.91669079 -17069.36416779 entropy T*S EENTRO = 0.03949873 eigenvalues EBANDS = -2323.28283751 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.09611787 eV energy without entropy = -384.13561660 energy(sigma->0) = -384.10928411 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.5625538E+00 (-0.1361130E+00) number of electron 184.0000034 magnetization augmentation part 6.1752952 magnetization Broyden mixing: rms(total) = 0.12936E+00 rms(broyden)= 0.12921E+00 rms(prec ) = 0.14817E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3206 2.2906 1.0835 0.9542 0.9542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14182.06787553 -Hartree energ DENC = -20424.37924553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.39593692 PAW double counting = 18846.60209793 -18702.34371630 entropy T*S EENTRO = 0.03699560 eigenvalues EBANDS = -2246.15521378 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53356403 eV energy without entropy = -383.57055963 energy(sigma->0) = -383.54589589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6816622E-01 (-0.1939123E-01) number of electron 184.0000033 magnetization augmentation part 6.1607624 magnetization Broyden mixing: rms(total) = 0.10844E+00 rms(broyden)= 0.10824E+00 rms(prec ) = 0.12468E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1929 2.3087 1.1246 0.9903 0.7705 0.7705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14182.06787553 -Hartree energ DENC = -20445.21279168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.03524718 PAW double counting = 18979.90497042 -18835.63017861 entropy T*S EENTRO = 0.04461666 eigenvalues EBANDS = -2225.91684291 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46539781 eV energy without entropy = -383.51001446 energy(sigma->0) = -383.48027003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.2182990E-01 (-0.2465780E-01) number of electron 184.0000034 magnetization augmentation part 6.1598681 magnetization Broyden mixing: rms(total) = 0.83535E-01 rms(broyden)= 0.83342E-01 rms(prec ) = 0.99245E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1957 2.2109 1.4522 1.1024 1.1024 0.8791 0.4270 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14182.06787553 -Hartree energ DENC = -20453.39512399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.21387410 PAW double counting = 18999.24918586 -18854.94972314 entropy T*S EENTRO = 0.04582191 eigenvalues EBANDS = -2217.91718378 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44356791 eV energy without entropy = -383.48938981 energy(sigma->0) = -383.45884188 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.3562617E-01 (-0.2997875E-02) number of electron 184.0000034 magnetization augmentation part 6.1591646 magnetization Broyden mixing: rms(total) = 0.61752E-01 rms(broyden)= 0.61684E-01 rms(prec ) = 0.75740E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1963 2.1238 2.1238 1.0869 1.0869 0.7539 0.7539 0.4453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14182.06787553 -Hartree energ DENC = -20469.76948302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.46617906 PAW double counting = 18971.63759953 -18827.27301600 entropy T*S EENTRO = 0.04955077 eigenvalues EBANDS = -2201.82835322 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40794174 eV energy without entropy = -383.45749252 energy(sigma->0) = -383.42445867 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.8044735E-02 (-0.9788431E-02) number of electron 184.0000033 magnetization augmentation part 6.1587174 magnetization Broyden mixing: rms(total) = 0.64384E-01 rms(broyden)= 0.64139E-01 rms(prec ) = 0.76930E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1659 2.3229 2.3229 1.0594 1.0594 0.8915 0.8915 0.3896 0.3896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14182.06787553 -Hartree energ DENC = -20483.56597461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.69834452 PAW double counting = 18959.57741693 -18815.17925559 entropy T*S EENTRO = 0.05465725 eigenvalues EBANDS = -2188.29466664 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39989701 eV energy without entropy = -383.45455426 energy(sigma->0) = -383.41811609 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1110593E-01 (-0.1436208E-02) number of electron 184.0000033 magnetization augmentation part 6.1540863 magnetization Broyden mixing: rms(total) = 0.43336E-01 rms(broyden)= 0.43288E-01 rms(prec ) = 0.52330E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1596 2.4343 2.4343 1.0422 1.0422 1.0465 1.0465 0.5092 0.5092 0.3716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14182.06787553 -Hartree energ DENC = -20494.17548376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.89448432 PAW double counting = 18962.08351362 -18817.66980346 entropy T*S EENTRO = 0.05027386 eigenvalues EBANDS = -2177.88135679 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38879107 eV energy without entropy = -383.43906494 energy(sigma->0) = -383.40554903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2414742E-03 (-0.7760778E-03) number of electron 184.0000033 magnetization augmentation part 6.1522561 magnetization Broyden mixing: rms(total) = 0.23158E-01 rms(broyden)= 0.23062E-01 rms(prec ) = 0.31606E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1920 2.6778 2.6778 0.9475 0.9475 1.1209 1.1209 0.9690 0.5482 0.5482 0.3622 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14182.06787553 -Hartree energ DENC = -20502.92523042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.01076746 PAW double counting = 18948.40659244 -18803.98076087 entropy T*S EENTRO = 0.05014384 eigenvalues EBANDS = -2169.26012612 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38903255 eV energy without entropy = -383.43917639 energy(sigma->0) = -383.40574716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7316913E-02 (-0.7764599E-03) number of electron 184.0000033 magnetization augmentation part 6.1520638 magnetization Broyden mixing: rms(total) = 0.57928E-01 rms(broyden)= 0.57743E-01 rms(prec ) = 0.64755E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1898 3.2767 2.5440 1.2152 1.2152 1.0641 1.0641 0.9120 0.5569 0.5569 0.3974 0.2852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14182.06787553 -Hartree energ DENC = -20512.95543890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12117009 PAW double counting = 18927.07950349 -18782.63499854 entropy T*S EENTRO = 0.04960900 eigenvalues EBANDS = -2159.36577573 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39634946 eV energy without entropy = -383.44595846 energy(sigma->0) = -383.41288580 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1214726E-02 (-0.2145065E-02) number of electron 184.0000033 magnetization augmentation part 6.1523955 magnetization Broyden mixing: rms(total) = 0.14025E-01 rms(broyden)= 0.13712E-01 rms(prec ) = 0.18508E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2050 3.5813 2.5024 1.2495 1.2495 1.0328 1.0328 1.1189 0.9062 0.5441 0.5441 0.4101 0.2878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14182.06787553 -Hartree energ DENC = -20519.85117685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19002519 PAW double counting = 18914.28592933 -18769.83313900 entropy T*S EENTRO = 0.04954243 eigenvalues EBANDS = -2152.54832642 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39756419 eV energy without entropy = -383.44710662 energy(sigma->0) = -383.41407833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1024117E-01 (-0.4094046E-03) number of electron 184.0000034 magnetization augmentation part 6.1513500 magnetization Broyden mixing: rms(total) = 0.16955E-01 rms(broyden)= 0.16899E-01 rms(prec ) = 0.20343E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2447 3.9367 2.4470 1.6647 1.2519 1.2519 1.0840 1.0840 0.8606 0.8606 0.5185 0.5185 0.4149 0.2869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14182.06787553 -Hartree energ DENC = -20525.95761059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23823461 PAW double counting = 18909.93231785 -18765.47919075 entropy T*S EENTRO = 0.04883188 eigenvalues EBANDS = -2146.49996948 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40780536 eV energy without entropy = -383.45663724 energy(sigma->0) = -383.42408265 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.9606419E-02 (-0.2221499E-03) number of electron 184.0000033 magnetization augmentation part 6.1512157 magnetization Broyden mixing: rms(total) = 0.11356E-01 rms(broyden)= 0.11318E-01 rms(prec ) = 0.13242E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3747 5.2052 2.5316 2.4028 1.3135 1.1933 1.1933 1.0909 1.0909 0.7398 0.7398 0.5169 0.5169 0.4226 0.2879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14182.06787553 -Hartree energ DENC = -20531.10595672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26692491 PAW double counting = 18909.32081155 -18764.86709719 entropy T*S EENTRO = 0.04932393 eigenvalues EBANDS = -2141.39099939 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41741178 eV energy without entropy = -383.46673571 energy(sigma->0) = -383.43385309 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.9101644E-02 (-0.1265583E-03) number of electron 184.0000033 magnetization augmentation part 6.1502747 magnetization Broyden mixing: rms(total) = 0.58486E-02 rms(broyden)= 0.58078E-02 rms(prec ) = 0.68820E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4033 5.9362 2.7368 2.4700 1.2587 1.2587 1.3043 0.9685 0.9685 0.8670 0.8670 0.6651 0.5176 0.5176 0.4260 0.2879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14182.06787553 -Hartree energ DENC = -20535.90301457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28431950 PAW double counting = 18907.18689203 -18762.73203140 entropy T*S EENTRO = 0.04910690 eigenvalues EBANDS = -2136.62136701 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42651342 eV energy without entropy = -383.47562032 energy(sigma->0) = -383.44288239 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3995392E-02 (-0.4035023E-04) number of electron 184.0000033 magnetization augmentation part 6.1509354 magnetization Broyden mixing: rms(total) = 0.39058E-02 rms(broyden)= 0.38924E-02 rms(prec ) = 0.45418E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4102 6.1456 2.8635 2.5518 1.3750 1.3750 0.9972 0.9972 1.1132 1.1132 1.0490 0.6159 0.6159 0.5192 0.5192 0.4249 0.2879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14182.06787553 -Hartree energ DENC = -20536.92700852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27920305 PAW double counting = 18907.60189776 -18763.14589878 entropy T*S EENTRO = 0.04933858 eigenvalues EBANDS = -2135.59762202 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43050881 eV energy without entropy = -383.47984739 energy(sigma->0) = -383.44695501 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.4490182E-02 (-0.3082429E-04) number of electron 184.0000033 magnetization augmentation part 6.1511880 magnetization Broyden mixing: rms(total) = 0.54104E-02 rms(broyden)= 0.54033E-02 rms(prec ) = 0.60899E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4542 6.7365 3.1206 2.4169 1.7009 1.3201 1.3201 1.1684 1.1684 0.8731 0.8731 0.8977 0.6893 0.6893 0.5171 0.5171 0.4252 0.2879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14182.06787553 -Hartree energ DENC = -20537.45474995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27327653 PAW double counting = 18912.47280878 -18768.01705150 entropy T*S EENTRO = 0.04952089 eigenvalues EBANDS = -2135.06838487 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43499900 eV energy without entropy = -383.48451989 energy(sigma->0) = -383.45150596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.2803116E-02 (-0.1188419E-04) number of electron 184.0000033 magnetization augmentation part 6.1512481 magnetization Broyden mixing: rms(total) = 0.24327E-02 rms(broyden)= 0.24266E-02 rms(prec ) = 0.28096E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5142 7.2685 3.4889 2.3165 2.3165 1.2534 1.2534 1.0742 1.0742 1.0782 1.0782 1.0480 0.9248 0.6661 0.6661 0.5176 0.5176 0.4252 0.2879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14182.06787553 -Hartree energ DENC = -20537.79389431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26516637 PAW double counting = 18913.57837794 -18769.12155697 entropy T*S EENTRO = 0.04934137 eigenvalues EBANDS = -2134.72481763 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43780211 eV energy without entropy = -383.48714348 energy(sigma->0) = -383.45424923 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2019200E-02 (-0.1030505E-04) number of electron 184.0000033 magnetization augmentation part 6.1509965 magnetization Broyden mixing: rms(total) = 0.12116E-02 rms(broyden)= 0.12046E-02 rms(prec ) = 0.14236E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5350 7.5478 3.7546 2.4502 2.4502 1.2452 1.2452 1.2800 1.2800 0.9869 0.9869 0.9874 0.9874 0.8622 0.6761 0.6761 0.5176 0.5176 0.4253 0.2879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14182.06787553 -Hartree energ DENC = -20538.05116607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26209930 PAW double counting = 18914.22933734 -18769.77258953 entropy T*S EENTRO = 0.04927952 eigenvalues EBANDS = -2134.46636299 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43982131 eV energy without entropy = -383.48910083 energy(sigma->0) = -383.45624782 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.9986704E-03 (-0.4243864E-05) number of electron 184.0000033 magnetization augmentation part 6.1508735 magnetization Broyden mixing: rms(total) = 0.89477E-03 rms(broyden)= 0.89158E-03 rms(prec ) = 0.10269E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5464 7.7827 4.0684 2.4557 2.4557 1.3112 1.3112 1.2649 1.2649 1.0776 1.0776 1.0040 1.0040 0.8792 0.8792 0.6713 0.6713 0.5176 0.5176 0.4253 0.2879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14182.06787553 -Hartree energ DENC = -20538.15073517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26144448 PAW double counting = 18914.70702434 -18770.25048341 entropy T*S EENTRO = 0.04926046 eigenvalues EBANDS = -2134.36691182 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44081998 eV energy without entropy = -383.49008044 energy(sigma->0) = -383.45724013 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.4269004E-03 (-0.9143058E-06) number of electron 184.0000033 magnetization augmentation part 6.1508520 magnetization Broyden mixing: rms(total) = 0.60100E-03 rms(broyden)= 0.60095E-03 rms(prec ) = 0.70209E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6350 8.2505 4.8256 2.6125 2.6125 1.6397 1.6397 1.3118 1.3118 1.0826 1.0826 1.1321 0.9878 0.9878 0.8775 0.8775 0.6775 0.6775 0.5176 0.5176 0.4253 0.2879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14182.06787553 -Hartree energ DENC = -20538.20088276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26102519 PAW double counting = 18915.14647494 -18770.69009851 entropy T*S EENTRO = 0.04926489 eigenvalues EBANDS = -2134.31661176 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44124688 eV energy without entropy = -383.49051178 energy(sigma->0) = -383.45766851 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.5082435E-03 (-0.3329325E-05) number of electron 184.0000033 magnetization augmentation part 6.1509240 magnetization Broyden mixing: rms(total) = 0.74133E-03 rms(broyden)= 0.74095E-03 rms(prec ) = 0.79422E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6105 8.2332 5.0369 2.6509 2.6509 1.8992 1.4938 1.2625 1.2625 1.0913 1.0913 0.9451 0.9451 0.9830 0.9830 0.9903 0.8129 0.6754 0.6754 0.5176 0.5176 0.4253 0.2879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14182.06787553 -Hartree energ DENC = -20538.24828084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26032477 PAW double counting = 18914.63150939 -18770.17514595 entropy T*S EENTRO = 0.04925407 eigenvalues EBANDS = -2134.26899770 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44175513 eV energy without entropy = -383.49100919 energy(sigma->0) = -383.45817315 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.6513445E-04 (-0.2707375E-06) number of electron 184.0000033 magnetization augmentation part 6.1508962 magnetization Broyden mixing: rms(total) = 0.43188E-03 rms(broyden)= 0.43152E-03 rms(prec ) = 0.47700E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6361 8.4287 5.2547 2.6684 2.6684 1.7495 1.7495 1.3435 1.3435 1.2513 1.2513 1.0949 1.0949 0.9727 0.9727 0.9646 0.8587 0.8587 0.6774 0.6774 0.5176 0.5176 0.4253 0.2879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14182.06787553 -Hartree energ DENC = -20538.25641647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26054534 PAW double counting = 18914.35685108 -18769.90057563 entropy T*S EENTRO = 0.04927246 eigenvalues EBANDS = -2134.26107817 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44182026 eV energy without entropy = -383.49109272 energy(sigma->0) = -383.45824441 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.9255008E-04 (-0.1454429E-05) number of electron 184.0000033 magnetization augmentation part 6.1508154 magnetization Broyden mixing: rms(total) = 0.60734E-03 rms(broyden)= 0.60661E-03 rms(prec ) = 0.64324E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6101 8.4256 5.3987 2.6959 2.5890 2.0241 2.0241 1.1107 1.1107 1.1897 1.1897 1.2356 1.0793 1.0793 0.9506 0.9506 0.8598 0.8598 0.7705 0.6747 0.6747 0.5176 0.5176 0.4253 0.2879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14182.06787553 -Hartree energ DENC = -20538.27058106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26045181 PAW double counting = 18914.08406431 -18769.62776809 entropy T*S EENTRO = 0.04928277 eigenvalues EBANDS = -2134.24694369 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44191281 eV energy without entropy = -383.49119558 energy(sigma->0) = -383.45834040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3065117E-04 (-0.3385412E-06) number of electron 184.0000033 magnetization augmentation part 6.1508591 magnetization Broyden mixing: rms(total) = 0.31300E-03 rms(broyden)= 0.31199E-03 rms(prec ) = 0.34443E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6234 8.5330 5.5247 2.7880 2.7880 2.0839 2.0839 1.0295 1.0295 1.2701 1.2701 1.3247 1.0283 1.0283 1.0542 1.0542 0.9412 0.9412 0.8548 0.8548 0.6767 0.6767 0.5176 0.5176 0.4253 0.2879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14182.06787553 -Hartree energ DENC = -20538.26950137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26019863 PAW double counting = 18914.15412102 -18769.69774432 entropy T*S EENTRO = 0.04926405 eigenvalues EBANDS = -2134.24786260 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44194346 eV energy without entropy = -383.49120751 energy(sigma->0) = -383.45836481 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.5711765E-04 (-0.3090311E-06) number of electron 184.0000033 magnetization augmentation part 6.1508793 magnetization Broyden mixing: rms(total) = 0.23529E-03 rms(broyden)= 0.23508E-03 rms(prec ) = 0.25997E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6595 8.6948 6.0072 3.5138 2.6016 2.0137 2.0137 1.9784 1.0520 1.0520 1.1766 1.1766 1.0090 1.0090 1.0740 1.0740 1.0762 0.9273 0.9273 0.8338 0.8338 0.6767 0.6767 0.5176 0.5176 0.4253 0.2879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14182.06787553 -Hartree energ DENC = -20538.27846886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26016620 PAW double counting = 18913.88174993 -18769.42537427 entropy T*S EENTRO = 0.04926262 eigenvalues EBANDS = -2134.23891732 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44200058 eV energy without entropy = -383.49126320 energy(sigma->0) = -383.45842145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3115772E-04 (-0.1624747E-06) number of electron 184.0000033 magnetization augmentation part 6.1508904 magnetization Broyden mixing: rms(total) = 0.17391E-03 rms(broyden)= 0.17333E-03 rms(prec ) = 0.18350E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6712 8.7312 6.3659 3.8702 2.5098 2.5098 1.9681 1.9681 1.0217 1.0217 1.1669 1.1669 1.0235 1.0235 1.1443 1.0611 1.0611 0.9367 0.9367 0.8815 0.8815 0.7709 0.6763 0.6763 0.5176 0.5176 0.4253 0.2879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14182.06787553 -Hartree energ DENC = -20538.28415674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26015566 PAW double counting = 18913.86931528 -18769.41292557 entropy T*S EENTRO = 0.04926982 eigenvalues EBANDS = -2134.23327132 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44203174 eV energy without entropy = -383.49130155 energy(sigma->0) = -383.45845501 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1132179E-04 (-0.4403462E-07) number of electron 184.0000033 magnetization augmentation part 6.1508909 magnetization Broyden mixing: rms(total) = 0.14730E-03 rms(broyden)= 0.14706E-03 rms(prec ) = 0.15720E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6679 8.7151 6.4991 3.9684 2.5907 2.5907 1.9560 1.9560 1.0541 1.0541 1.1686 1.1686 1.1937 1.1937 1.0870 1.0870 0.9880 0.9880 1.0699 0.8222 0.8222 0.8132 0.8132 0.6764 0.6764 0.5176 0.5176 0.4253 0.2879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14182.06787553 -Hartree energ DENC = -20538.28839344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26022974 PAW double counting = 18913.91213921 -18769.45575337 entropy T*S EENTRO = 0.04927210 eigenvalues EBANDS = -2134.22911843 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44204306 eV energy without entropy = -383.49131516 energy(sigma->0) = -383.45846709 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.7188806E-05 (-0.8240525E-07) number of electron 184.0000033 magnetization augmentation part 6.1508909 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14182.06787553 -Hartree energ DENC = -20538.29242046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26033776 PAW double counting = 18913.98442084 -18769.52805154 entropy T*S EENTRO = 0.04927097 eigenvalues EBANDS = -2134.22518894 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44205025 eV energy without entropy = -383.49132122 energy(sigma->0) = -383.45847390 -------------------------------------------------------------------------------------------------------- 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 -57.5665 2 -57.4009 3 -57.9601 4 -57.6561 5 -57.5821 6 -58.0442 7 -93.0479 8 -93.5028 9 -93.0495 10 -92.7806 11 -92.7885 12 -93.1875 13 -93.5872 14 -93.1478 15 -92.7961 16 -92.9139 17 -79.3436 18 -79.7056 19 -80.4172 20 -80.2305 21 -79.5550 22 -79.8229 23 -80.5206 24 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0.031 -0.007 -3.075 1.331 -0.077 -0.158 0.038 -0.008 -0.017 0.004 0.102 -0.077 1.591 -0.000 -0.006 0.137 -0.003 0.005 0.200 -0.158 -0.000 1.587 0.002 -0.003 0.131 -0.002 -0.041 0.038 -0.006 0.002 1.601 0.005 -0.002 0.124 0.015 -0.008 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 5002.84618 3847.72982 5331.47913 621.27337 -447.37903 1345.66724 Hartree 6992.09297 5969.72764 7576.47182 530.04449 -378.92551 1306.26827 E(xc) -723.89239 -724.14996 -723.97382 0.26370 -0.29390 -0.09460 Local -13986.14370-11804.42514-14876.93380 -1145.78626 805.46115 -2655.13234 n-local -66.00003 -62.88288 -64.84459 -0.37451 -0.15570 -1.97958 augment 10.98974 10.15004 10.10620 -0.27051 1.44589 -0.00607 Kinetic 2747.01744 2741.31308 2722.86931 -5.72858 20.12352 5.28976 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.3270558 -9.7746511 -12.0630180 -0.5782980 0.2764096 0.0126665 in kB -1.8384194 -1.7400805 -2.1474549 -0.1029484 0.0492064 0.0022549 external PRESSURE = -1.9086516 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 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-.497E-13 0.213E-12 0.163E-12 -.401E+02 0.589E+02 0.343E+02 -.488E-03 -.164E-02 -.118E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.23911 10.56401 4.70871 0.027472 -0.008165 0.024245 7.78763 7.95311 3.98855 0.007861 0.017879 -0.005017 3.88594 9.14224 3.22996 -0.006528 -0.003037 -0.005395 19.59133 12.76314 7.47544 -0.009393 -0.024330 0.001887 16.71031 11.59947 7.53854 -0.065567 -0.016674 0.003361 18.07587 15.49800 7.47082 0.009106 0.017284 -0.014462 7.85362 9.81691 4.08461 -0.057702 -0.020225 -0.104308 4.83875 10.73231 3.49719 0.001858 0.000648 -0.011623 10.59886 10.81388 5.23259 -0.092918 -0.056941 -0.037566 13.25629 9.50820 5.21372 -0.020373 0.020274 0.030677 11.02768 8.46445 7.09458 -0.039432 0.000450 -0.024823 18.40494 11.48567 6.77183 0.065657 -0.047306 0.088033 19.50891 14.49083 6.79941 0.089278 0.112979 0.084158 19.30063 8.42827 6.71362 0.028643 -0.056132 -0.098078 17.35211 6.39823 5.65273 -0.232705 0.128114 -0.147938 17.18026 7.30548 8.56219 0.697744 0.158670 0.615376 8.21941 10.45165 2.60032 0.082932 -0.038276 0.083616 9.05450 10.23114 5.13901 0.090191 0.050339 0.053587 5.57017 11.25307 2.08244 -0.008951 -0.000436 0.018261 3.78251 11.95264 3.91648 0.006331 0.017554 -0.016654 18.28619 11.65223 5.13102 0.039532 0.072653 -0.070612 19.00531 9.99027 7.12497 -0.045746 0.049371 0.007752 19.40374 14.26542 5.14434 -0.031891 0.043604 -0.088416 20.93437 15.32787 7.04055 -0.065019 -0.083109 -0.066308 11.63618 9.55294 5.85380 -0.016999 -0.063180 0.033069 10.14584 9.21437 8.37651 0.117700 0.084131 0.070082 13.88082 11.11665 5.27803 0.061566 0.033259 0.029096 17.93767 7.38117 6.97482 0.008001 0.110115 0.212365 18.27707 7.69779 9.88263 -1.880206 -0.463972 -1.193924 18.37842 5.14632 5.07550 0.452710 -0.560977 0.170135 5.88870 9.99570 5.58801 0.009673 0.012181 -0.004106 6.47655 11.58209 5.06649 -0.006068 -0.005485 -0.000507 7.46624 10.88607 2.15163 -0.066087 0.008920 -0.025489 7.62968 7.48900 4.97275 -0.007810 -0.000474 0.019946 8.73794 7.57150 3.58623 0.008039 -0.017922 -0.006385 6.98448 7.62038 3.31387 -0.007098 -0.014314 -0.002103 3.09199 9.27197 2.47831 0.001487 -0.000514 -0.000766 3.41529 8.79292 4.16264 -0.001585 0.000417 -0.001356 4.55148 8.33964 2.87758 -0.002569 0.006252 -0.000181 5.01007 11.71594 1.43999 -0.009039 0.014911 -0.021573 2.92791 11.70053 4.29599 -0.031752 -0.006355 0.011518 11.09357 11.21808 3.89117 0.012420 0.022443 -0.052465 10.55965 11.98533 6.15143 -0.011215 0.025125 0.033750 13.98945 8.47649 6.00896 0.029666 -0.030166 0.015943 13.31915 9.14217 3.76979 -0.027049 -0.032363 -0.047936 10.08475 7.48087 6.48641 0.012951 0.006836 0.008607 12.21301 7.77740 7.67889 -0.001002 0.009639 0.008750 9.19984 9.54642 8.20408 -0.025794 -0.005443 -0.012990 10.62364 9.83542 9.03149 -0.061257 -0.088436 -0.088274 14.61434 11.39247 4.62848 0.015395 0.005156 -0.048283 14.02821 11.56382 6.18023 -0.010602 0.019830 0.018723 19.45836 12.78702 8.57045 0.036852 0.023227 0.008863 20.61523 12.39649 7.28818 0.027414 -0.007485 0.008875 18.67980 12.48279 4.78521 -0.037796 -0.062146 0.042544 16.70573 11.42237 8.62506 0.050209 -0.000501 -0.038999 16.08008 10.83110 7.06622 -0.082605 0.008746 0.038602 16.25378 12.58338 7.34837 -0.014791 -0.013918 -0.000059 18.04977 16.50795 7.03082 0.005486 -0.027065 0.004472 18.13829 15.61057 8.56571 0.018160 -0.008752 -0.029262 17.11190 15.01588 7.24840 0.006590 -0.006514 -0.010783 19.61799 15.01941 4.57027 -0.007783 -0.048129 0.044577 20.93899 16.02465 7.71166 -0.001874 0.065167 0.063039 19.63990 8.32515 5.25730 -0.001008 -0.003079 0.055989 20.47671 8.01977 7.53343 -0.005573 -0.023009 0.003045 16.09268 5.76759 6.14743 0.024453 0.006117 0.012273 17.10113 7.25989 4.46011 0.003892 -0.011889 0.031292 16.06816 8.28828 8.68318 -0.041806 0.022130 -0.019264 16.68755 5.91295 8.75525 -0.021509 -0.010706 -0.008912 18.43579 8.65488 10.09837 0.276678 0.946704 0.284879 19.05257 7.11538 10.07687 1.051215 -0.643698 0.287262 19.12455 5.36485 4.41283 -0.140668 -0.011286 0.095309 18.67100 4.37377 5.69265 -0.179391 0.401281 -0.319143 ----------------------------------------------------------------------------------- total drift: 0.028058 -0.060815 0.018498 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4420502472 eV energy without entropy= -383.4913212191 energy(sigma->0) = -383.45847390 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.492 0.013 2.177 2 0.672 1.505 0.017 2.195 3 0.672 1.504 0.017 2.192 4 0.672 1.496 0.013 2.181 5 0.673 1.507 0.017 2.196 6 0.671 1.502 0.017 2.191 7 0.667 0.960 0.334 1.961 8 0.673 0.959 0.318 1.950 9 0.678 0.962 0.266 1.906 10 0.680 0.987 0.239 1.905 11 0.679 0.980 0.234 1.893 12 0.666 0.963 0.337 1.966 13 0.672 0.958 0.317 1.948 14 0.673 0.964 0.275 1.912 15 0.679 0.986 0.241 1.906 16 0.678 0.966 0.225 1.869 17 1.243 2.951 0.010 4.204 18 1.236 2.971 0.005 4.212 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.200 21 1.244 2.948 0.010 4.202 22 1.234 2.977 0.005 4.216 23 1.242 2.952 0.010 4.204 24 1.245 2.944 0.010 4.199 25 0.974 2.195 0.006 3.175 26 0.964 2.231 0.014 3.209 27 0.966 2.233 0.014 3.213 28 0.974 2.197 0.006 3.177 29 0.961 2.255 0.015 3.230 30 0.964 2.226 0.014 3.204 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.149 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 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 0.152 43 0.152 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.152 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.160 0.004 0.000 0.164 50 0.160 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 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 0.163 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.156 0.006 0.000 0.162 63 0.151 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.151 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.152 69 0.167 0.004 0.000 0.172 70 0.169 0.005 0.000 0.174 71 0.160 0.004 0.000 0.164 72 0.158 0.004 0.000 0.162 -------------------------------------------------- tot 33.11 55.78 3.03 91.92 total amount of memory used by VASP MPI-rank0 563018. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7986. 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): 683.181 User time (sec): 609.369 System time (sec): 73.812 Elapsed time (sec): 684.983 Maximum memory used (kb): 1279112. Average memory used (kb): N/A Minor page faults: 457499 Major page faults: 0 Voluntary context switches: 12937