vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 09:23:10 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 1.11 8 1.86 7 1.89 2 0.260 0.398 0.266- 36 1.10 34 1.10 35 1.10 7 1.87 3 0.130 0.457 0.215- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.653 0.638 0.498- 53 1.10 52 1.10 13 1.86 12 1.88 5 0.557 0.580 0.503- 55 1.10 56 1.10 57 1.11 12 1.86 6 0.603 0.775 0.498- 58 1.10 60 1.10 59 1.10 13 1.87 7 0.262 0.491 0.272- 18 1.65 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 1.49 18 1.66 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 1.72 25 1.75 12 0.614 0.574 0.451- 21 1.65 22 1.65 5 1.86 4 1.88 13 0.650 0.725 0.453- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.643 0.421 0.447- 63 1.49 64 1.50 22 1.65 28 1.73 15 0.578 0.320 0.376- 66 1.49 65 1.49 30 1.71 28 1.78 16 0.573 0.365 0.570- 68 1.48 67 1.49 28 1.74 29 1.77 17 0.274 0.522 0.173- 33 0.98 7 1.65 18 0.302 0.512 0.342- 7 1.65 9 1.66 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 0.609 0.583 0.342- 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 0.766 0.469- 62 0.97 13 1.67 25 0.388 0.478 0.390- 10 1.74 9 1.75 11 1.75 26 0.338 0.461 0.558- 48 1.02 49 1.02 11 1.72 27 0.463 0.556 0.352- 51 1.02 50 1.02 10 1.73 28 0.598 0.369 0.466- 14 1.73 16 1.74 15 1.78 29 0.609 0.385 0.659- 70 1.00 69 1.00 16 1.77 30 0.613 0.257 0.338- 71 1.02 72 1.03 15 1.71 31 0.196 0.500 0.372- 1 1.10 32 0.216 0.579 0.338- 1 1.11 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 0.278- 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 1.48 43 0.352 0.599 0.410- 9 1.49 44 0.466 0.424 0.400- 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 0.467 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 0.541 0.472- 5 1.10 57 0.542 0.629 0.490- 5 1.11 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 0.351- 14 1.49 64 0.683 0.401 0.502- 14 1.50 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 1.48 69 0.615 0.433 0.673- 29 1.00 70 0.635 0.356 0.672- 29 1.00 71 0.637 0.268 0.294- 30 1.02 72 0.622 0.219 0.379- 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) 0.207976970 0.528189670 0.313918000 0.259554880 0.397657920 0.265928390 0.129507130 0.457119240 0.215305330 0.653113580 0.638116760 0.498354050 0.557143420 0.579855940 0.502985690 0.602560330 0.774942290 0.497997840 0.261865500 0.490844600 0.272361550 0.161327510 0.536586130 0.233094540 0.353357160 0.540620400 0.348813680 0.441758500 0.475366550 0.347541090 0.367568660 0.423365100 0.472902580 0.613542870 0.574456380 0.451495410 0.650360430 0.724724260 0.453333120 0.643312730 0.421291160 0.447121370 0.578321220 0.319673310 0.376153720 0.572518010 0.365014190 0.569948580 0.273957320 0.522332890 0.173353280 0.301759600 0.511550670 0.342427450 0.185688150 0.562679550 0.138830890 0.126127440 0.597625560 0.261202970 0.609452320 0.582725350 0.342143290 0.633605290 0.499527270 0.475159250 0.646872150 0.713270540 0.342847750 0.697781390 0.766462520 0.469349650 0.387852070 0.477570400 0.390354120 0.338238740 0.460656130 0.558404600 0.462547300 0.555799850 0.351532950 0.598024070 0.369480530 0.466093070 0.609146350 0.384925040 0.658797980 0.612531370 0.257250550 0.338443560 0.196331280 0.499821490 0.372486020 0.215930980 0.579103770 0.337695240 0.248869820 0.544271950 0.143374660 0.254294240 0.374383030 0.331551270 0.291253990 0.378470570 0.239147320 0.232808190 0.380991150 0.220990470 0.103085950 0.463652750 0.165216460 0.113824840 0.439688670 0.277506830 0.151695050 0.416969010 0.191847120 0.166989500 0.585826600 0.096020720 0.097595470 0.584965670 0.286457300 0.369801870 0.560983540 0.259493810 0.351970850 0.599297780 0.410218670 0.466331690 0.423847020 0.400450150 0.443905580 0.456907620 0.251142190 0.336176030 0.374017800 0.432437380 0.407128460 0.388831780 0.511943090 0.306659520 0.477281290 0.546906820 0.354055720 0.491752250 0.602008960 0.487157720 0.569558700 0.308520130 0.467348190 0.578258050 0.411526730 0.648696020 0.639425180 0.571376750 0.687254350 0.619949930 0.485888100 0.622593500 0.624049300 0.319082970 0.556982340 0.571254310 0.575252290 0.536171440 0.541438520 0.471532590 0.541790150 0.629133980 0.489980740 0.601646340 0.825384380 0.468685060 0.604627900 0.780550660 0.570968530 0.570404270 0.750822860 0.483201920 0.653949190 0.750962040 0.304645590 0.697956380 0.801327910 0.514157210 0.654653650 0.416284070 0.350710710 0.682583810 0.400976500 0.502366120 0.536411850 0.288470200 0.409913220 0.570023880 0.363011770 0.297476020 0.535569450 0.414340150 0.579008970 0.556307710 0.295687660 0.583752580 0.614507260 0.433126010 0.673392410 0.635296880 0.355529210 0.671964970 0.637411590 0.268266470 0.294083210 0.622252610 0.218750400 0.379231020 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) 0.20797697 0.52818967 0.31391800 0.25955488 0.39765792 0.26592839 0.12950713 0.45711924 0.21530533 0.65311358 0.63811676 0.49835405 0.55714342 0.57985594 0.50298569 0.60256033 0.77494229 0.49799784 0.26186550 0.49084460 0.27236155 0.16132751 0.53658613 0.23309454 0.35335716 0.54062040 0.34881368 0.44175850 0.47536655 0.34754109 0.36756866 0.42336510 0.47290258 0.61354287 0.57445638 0.45149541 0.65036043 0.72472426 0.45333312 0.64331273 0.42129116 0.44712137 0.57832122 0.31967331 0.37615372 0.57251801 0.36501419 0.56994858 0.27395732 0.52233289 0.17335328 0.30175960 0.51155067 0.34242745 0.18568815 0.56267955 0.13883089 0.12612744 0.59762556 0.26120297 0.60945232 0.58272535 0.34214329 0.63360529 0.49952727 0.47515925 0.64687215 0.71327054 0.34284775 0.69778139 0.76646252 0.46934965 0.38785207 0.47757040 0.39035412 0.33823874 0.46065613 0.55840460 0.46254730 0.55579985 0.35153295 0.59802407 0.36948053 0.46609307 0.60914635 0.38492504 0.65879798 0.61253137 0.25725055 0.33844356 0.19633128 0.49982149 0.37248602 0.21593098 0.57910377 0.33769524 0.24886982 0.54427195 0.14337466 0.25429424 0.37438303 0.33155127 0.29125399 0.37847057 0.23914732 0.23280819 0.38099115 0.22099047 0.10308595 0.46365275 0.16521646 0.11382484 0.43968867 0.27750683 0.15169505 0.41696901 0.19184712 0.16698950 0.58582660 0.09602072 0.09759547 0.58496567 0.28645730 0.36980187 0.56098354 0.25949381 0.35197085 0.59929778 0.41021867 0.46633169 0.42384702 0.40045015 0.44390558 0.45690762 0.25114219 0.33617603 0.37401780 0.43243738 0.40712846 0.38883178 0.51194309 0.30665952 0.47728129 0.54690682 0.35405572 0.49175225 0.60200896 0.48715772 0.56955870 0.30852013 0.46734819 0.57825805 0.41152673 0.64869602 0.63942518 0.57137675 0.68725435 0.61994993 0.48588810 0.62259350 0.62404930 0.31908297 0.55698234 0.57125431 0.57525229 0.53617144 0.54143852 0.47153259 0.54179015 0.62913398 0.48998074 0.60164634 0.82538438 0.46868506 0.60462790 0.78055066 0.57096853 0.57040427 0.75082286 0.48320192 0.65394919 0.75096204 0.30464559 0.69795638 0.80132791 0.51415721 0.65465365 0.41628407 0.35071071 0.68258381 0.40097650 0.50236612 0.53641185 0.28847020 0.40991322 0.57002388 0.36301177 0.29747602 0.53556945 0.41434015 0.57900897 0.55630771 0.29568766 0.58375258 0.61450726 0.43312601 0.67339241 0.63529688 0.35552921 0.67196497 0.63741159 0.26826647 0.29408321 0.62225261 0.21875040 0.37923102 position of ions in cartesian coordinates (Angst): 6.23930910 10.56379340 4.70877000 7.78664640 7.95315840 3.98892585 3.88521390 9.14238480 3.22957995 19.59340740 12.76233520 7.47531075 16.71430260 11.59711880 7.54478535 18.07680990 15.49884580 7.46996760 7.85596500 9.81689200 4.08542325 4.83982530 10.73172260 3.49641810 10.60071480 10.81240800 5.23220520 13.25275500 9.50733100 5.21311635 11.02705980 8.46730200 7.09353870 18.40628610 11.48912760 6.77243115 19.51081290 14.49448520 6.79999680 19.29938190 8.42582320 6.70682055 17.34963660 6.39346620 5.64230580 17.17554030 7.30028380 8.54922870 8.21871960 10.44665780 2.60029920 9.05278800 10.23101340 5.13641175 5.57064450 11.25359100 2.08246335 3.78382320 11.95251120 3.91804455 18.28356960 11.65450700 5.13214935 19.00815870 9.99054540 7.12738875 19.40616450 14.26541080 5.14271625 20.93344170 15.32925040 7.04024475 11.63556210 9.55140800 5.85531180 10.14716220 9.21312260 8.37606900 13.87641900 11.11599700 5.27299425 17.94072210 7.38961060 6.99139605 18.27439050 7.69850080 9.88196970 18.37594110 5.14501100 5.07665340 5.88993840 9.99642980 5.58729030 6.47792940 11.58207540 5.06542860 7.46609460 10.88543900 2.15061990 7.62882720 7.48766060 4.97326905 8.73761970 7.56941140 3.58720980 6.98424570 7.61982300 3.31485705 3.09257850 9.27305500 2.47824690 3.41474520 8.79377340 4.16260245 4.55085150 8.33938020 2.87770680 5.00968500 11.71653200 1.44031080 2.92786410 11.69931340 4.29685950 11.09405610 11.21967080 3.89240715 10.55912550 11.98595560 6.15328005 13.98995070 8.47694040 6.00675225 13.31716740 9.13815240 3.76713285 10.08528090 7.48035600 6.48656070 12.21385380 7.77663560 7.67914635 9.19978560 9.54562580 8.20360230 10.62167160 9.83504500 9.03013440 14.61473160 11.39117400 4.62780195 14.02044570 11.56516100 6.17290095 19.46088060 12.78850360 8.57065125 20.61763050 12.39899860 7.28832150 18.67780500 12.48098600 4.78624455 16.70947020 11.42508620 8.62878435 16.08514320 10.82877040 7.07298885 16.25370450 12.58267960 7.34971110 18.04939020 16.50768760 7.03027590 18.13883700 15.61101320 8.56452795 17.11212810 15.01645720 7.24802880 19.61847570 15.01924080 4.56968385 20.93869140 16.02655820 7.71235815 19.63960950 8.32568140 5.26066065 20.47751430 8.01953000 7.53549180 16.09235550 5.76940400 6.14869830 17.10071640 7.26023540 4.46214030 16.06708350 8.28680300 8.68513455 16.68923130 5.91375320 8.75628870 18.43521780 8.66252020 10.10088615 19.05890640 7.11058420 10.07947455 19.12234770 5.36532940 4.41124815 18.66757830 4.37500800 5.68846530 -------------------------------------------------------------------------------------------------------- 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 563023. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7991. 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 2397 Maximum index for augmentation-charges 1419 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1448859E+04 (-0.4419736E+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 = 14180.36917753 -Hartree energ DENC = -19698.23370879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.83389356 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00073995 eigenvalues EBANDS = -1102.95987172 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.85870281 eV energy without entropy = 1448.85944276 energy(sigma->0) = 1448.85894946 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1224421E+04 (-0.1148361E+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 = 14180.36917753 -Hartree energ DENC = -19698.23370879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.83389356 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05093760 eigenvalues EBANDS = -2327.43238770 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.43786438 eV energy without entropy = 224.38692678 energy(sigma->0) = 224.42088518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5870907E+03 (-0.5838412E+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 = 14180.36917753 -Hartree energ DENC = -19698.23370879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.83389356 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03196296 eigenvalues EBANDS = -2914.50410722 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.65282978 eV energy without entropy = -362.68479274 energy(sigma->0) = -362.66348410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7076685E+02 (-0.7053908E+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 = 14180.36917753 -Hartree energ DENC = -19698.23370879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.83389356 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03969116 eigenvalues EBANDS = -2985.27868717 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.41968152 eV energy without entropy = -433.45937269 energy(sigma->0) = -433.43291191 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1588791E+01 (-0.1586133E+01) number of electron 184.0000037 magnetization augmentation part 8.2880254 magnetization Broyden mixing: rms(total) = 0.42625E+01 rms(broyden)= 0.42600E+01 rms(prec ) = 0.44227E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14180.36917753 -Hartree energ DENC = -19698.23370879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.83389356 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03979023 eigenvalues EBANDS = -2986.86757677 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.00847207 eV energy without entropy = -435.04826229 energy(sigma->0) = -435.02173548 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4599220E+02 (-0.1480156E+02) number of electron 184.0000036 magnetization augmentation part 6.3919451 magnetization Broyden mixing: rms(total) = 0.20819E+01 rms(broyden)= 0.20812E+01 rms(prec ) = 0.21204E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1497 1.1497 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14180.36917753 -Hartree energ DENC = -20126.98320032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.15845840 PAW double counting = 10120.82446462 -9975.33478848 entropy T*S EENTRO = 0.05538275 eigenvalues EBANDS = -2532.34746997 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.01626987 eV energy without entropy = -389.07165263 energy(sigma->0) = -389.03473079 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3456930E+01 (-0.1373398E+01) number of electron 184.0000036 magnetization augmentation part 6.1007122 magnetization Broyden mixing: rms(total) = 0.10408E+01 rms(broyden)= 0.10406E+01 rms(prec ) = 0.10663E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2811 1.2811 1.2811 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14180.36917753 -Hartree energ DENC = -20269.51147912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.35328150 PAW double counting = 15011.10988079 -14866.34193344 entropy T*S EENTRO = 0.03375127 eigenvalues EBANDS = -2393.81372426 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.55934014 eV energy without entropy = -385.59309141 energy(sigma->0) = -385.57059057 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1471307E+01 (-0.2439899E+00) number of electron 184.0000036 magnetization augmentation part 6.1941521 magnetization Broyden mixing: rms(total) = 0.43885E+00 rms(broyden)= 0.43879E+00 rms(prec ) = 0.45786E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4599 2.2475 1.0661 1.0661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14180.36917753 -Hartree energ DENC = -20342.36559459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.32239760 PAW double counting = 17196.59988001 -17052.04146639 entropy T*S EENTRO = 0.04072318 eigenvalues EBANDS = -2323.25485605 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.08803312 eV energy without entropy = -384.12875630 energy(sigma->0) = -384.10160751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5617088E+00 (-0.8679173E-01) number of electron 184.0000035 magnetization augmentation part 6.1699463 magnetization Broyden mixing: rms(total) = 0.13769E+00 rms(broyden)= 0.13752E+00 rms(prec ) = 0.15752E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3317 2.2627 1.1616 0.9512 0.9512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14180.36917753 -Hartree energ DENC = -20424.22435158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.45649693 PAW double counting = 18873.36068394 -18729.10454895 entropy T*S EENTRO = 0.04064791 eigenvalues EBANDS = -2244.66613566 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52632428 eV energy without entropy = -383.56697220 energy(sigma->0) = -383.53987359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.5846698E-01 (-0.5491183E-01) number of electron 184.0000034 magnetization augmentation part 6.1620009 magnetization Broyden mixing: rms(total) = 0.11350E+00 rms(broyden)= 0.11322E+00 rms(prec ) = 0.13021E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1877 2.3138 1.1221 0.9770 0.7628 0.7628 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14180.36917753 -Hartree energ DENC = -20443.03033077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.95054728 PAW double counting = 18946.22669817 -18801.94025544 entropy T*S EENTRO = 0.04789918 eigenvalues EBANDS = -2226.33329884 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46785730 eV energy without entropy = -383.51575648 energy(sigma->0) = -383.48382369 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.3581383E-01 (-0.2444848E-01) number of electron 184.0000035 magnetization augmentation part 6.1569002 magnetization Broyden mixing: rms(total) = 0.90426E-01 rms(broyden)= 0.90200E-01 rms(prec ) = 0.10714E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0925 2.2811 1.2795 0.9556 0.9556 0.5417 0.5417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14180.36917753 -Hartree energ DENC = -20451.98676663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.19319967 PAW double counting = 18995.87092844 -18851.56882988 entropy T*S EENTRO = 0.05095404 eigenvalues EBANDS = -2217.60241223 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43204347 eV energy without entropy = -383.48299751 energy(sigma->0) = -383.44902815 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.1636654E-01 (-0.1199371E-01) number of electron 184.0000035 magnetization augmentation part 6.1578605 magnetization Broyden mixing: rms(total) = 0.65209E-01 rms(broyden)= 0.65053E-01 rms(prec ) = 0.80528E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0859 2.1892 1.6584 1.0530 1.0530 0.6590 0.6590 0.3301 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14180.36917753 -Hartree energ DENC = -20459.84628079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.31588505 PAW double counting = 18987.76510977 -18843.43449791 entropy T*S EENTRO = 0.05161346 eigenvalues EBANDS = -2209.87838963 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41567693 eV energy without entropy = -383.46729039 energy(sigma->0) = -383.43288141 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1333473E-01 (-0.3314762E-02) number of electron 184.0000034 magnetization augmentation part 6.1537355 magnetization Broyden mixing: rms(total) = 0.70253E-01 rms(broyden)= 0.70110E-01 rms(prec ) = 0.83139E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1444 2.3218 2.3218 1.1165 1.1165 0.8730 0.4881 0.4587 0.4587 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14180.36917753 -Hartree energ DENC = -20473.11470231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.54100164 PAW double counting = 18978.39273025 -18834.02146220 entropy T*S EENTRO = 0.05220599 eigenvalues EBANDS = -2196.86299870 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40234220 eV energy without entropy = -383.45454820 energy(sigma->0) = -383.41974420 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.1027525E-01 (-0.1231776E-01) number of electron 184.0000035 magnetization augmentation part 6.1529794 magnetization Broyden mixing: rms(total) = 0.90400E-01 rms(broyden)= 0.90149E-01 rms(prec ) = 0.10188E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0776 2.3794 2.3794 1.1230 1.1230 0.8832 0.5494 0.5494 0.3559 0.3559 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14180.36917753 -Hartree energ DENC = -20491.88383041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.83717501 PAW double counting = 18965.70860017 -18821.28721173 entropy T*S EENTRO = 0.05349560 eigenvalues EBANDS = -2178.43117872 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39206695 eV energy without entropy = -383.44556255 energy(sigma->0) = -383.40989882 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3120289E-02 (-0.1546142E-01) number of electron 184.0000035 magnetization augmentation part 6.1557432 magnetization Broyden mixing: rms(total) = 0.84858E-01 rms(broyden)= 0.84466E-01 rms(prec ) = 0.94881E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0700 2.5315 2.5315 1.0981 1.0981 0.8528 0.8528 0.5339 0.5339 0.3339 0.3339 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14180.36917753 -Hartree energ DENC = -20495.52744293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.88281508 PAW double counting = 18961.07347271 -18816.64481539 entropy T*S EENTRO = 0.05509450 eigenvalues EBANDS = -2174.83895376 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38894666 eV energy without entropy = -383.44404117 energy(sigma->0) = -383.40731150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3914056E-02 (-0.1757307E-02) number of electron 184.0000035 magnetization augmentation part 6.1517811 magnetization Broyden mixing: rms(total) = 0.33142E-01 rms(broyden)= 0.32891E-01 rms(prec ) = 0.39657E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0724 2.9288 2.5997 1.0880 1.0880 1.0453 0.7230 0.5500 0.5500 0.5589 0.3324 0.3324 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14180.36917753 -Hartree energ DENC = -20504.72797555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.01197416 PAW double counting = 18945.92649808 -18801.48748492 entropy T*S EENTRO = 0.05002415 eigenvalues EBANDS = -2165.76895166 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38503261 eV energy without entropy = -383.43505676 energy(sigma->0) = -383.40170733 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2259059E-02 (-0.6234023E-03) number of electron 184.0000035 magnetization augmentation part 6.1494642 magnetization Broyden mixing: rms(total) = 0.16797E-01 rms(broyden)= 0.16691E-01 rms(prec ) = 0.22711E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0863 3.2719 2.5121 1.1528 1.1528 0.9916 0.8010 0.7079 0.7079 0.5423 0.5423 0.3268 0.3268 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14180.36917753 -Hartree energ DENC = -20512.92526546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12256501 PAW double counting = 18935.64816792 -18791.19790815 entropy T*S EENTRO = 0.04890340 eigenvalues EBANDS = -2157.69463751 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38729167 eV energy without entropy = -383.43619507 energy(sigma->0) = -383.40359280 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7798457E-02 (-0.3355315E-03) number of electron 184.0000035 magnetization augmentation part 6.1488722 magnetization Broyden mixing: rms(total) = 0.20450E-01 rms(broyden)= 0.20413E-01 rms(prec ) = 0.24899E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1489 3.6865 2.4888 1.3513 1.3513 1.0240 1.0240 1.0231 0.5898 0.5898 0.5741 0.5741 0.3297 0.3297 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14180.36917753 -Hartree energ DENC = -20519.23682279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17416235 PAW double counting = 18925.01066424 -18780.55590141 entropy T*S EENTRO = 0.04884162 eigenvalues EBANDS = -2151.44691726 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39509012 eV energy without entropy = -383.44393175 energy(sigma->0) = -383.41137066 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1186470E-01 (-0.2545851E-03) number of electron 184.0000035 magnetization augmentation part 6.1493895 magnetization Broyden mixing: rms(total) = 0.14685E-01 rms(broyden)= 0.14580E-01 rms(prec ) = 0.17338E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2500 4.5838 2.4913 2.3362 1.2400 1.0472 1.0472 0.8758 0.8758 0.5969 0.5969 0.5743 0.5743 0.3300 0.3300 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14180.36917753 -Hartree energ DENC = -20527.32474369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21999705 PAW double counting = 18910.96492037 -18766.50514800 entropy T*S EENTRO = 0.04936311 eigenvalues EBANDS = -2143.42222680 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40695482 eV energy without entropy = -383.45631794 energy(sigma->0) = -383.42340920 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.8909536E-02 (-0.1981155E-03) number of electron 184.0000035 magnetization augmentation part 6.1494381 magnetization Broyden mixing: rms(total) = 0.15012E-01 rms(broyden)= 0.15001E-01 rms(prec ) = 0.16804E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2841 5.2021 2.5140 2.5140 0.9952 0.9952 1.1743 1.0596 1.0596 0.7937 0.5908 0.5908 0.5563 0.5563 0.3298 0.3298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14180.36917753 -Hartree energ DENC = -20532.80474926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24780562 PAW double counting = 18905.57983604 -18761.12000294 entropy T*S EENTRO = 0.04933545 eigenvalues EBANDS = -2137.97897240 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41586436 eV energy without entropy = -383.46519981 energy(sigma->0) = -383.43230951 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4921864E-02 (-0.8793189E-04) number of electron 184.0000035 magnetization augmentation part 6.1491539 magnetization Broyden mixing: rms(total) = 0.95064E-02 rms(broyden)= 0.94960E-02 rms(prec ) = 0.10705E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2811 5.3843 2.5456 2.5456 1.1532 1.1532 1.0968 1.0231 1.0231 0.8043 0.8043 0.5914 0.5914 0.5607 0.5607 0.3298 0.3298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14180.36917753 -Hartree energ DENC = -20534.52634387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25130348 PAW double counting = 18906.77637119 -18762.31710862 entropy T*S EENTRO = 0.04909801 eigenvalues EBANDS = -2136.26498954 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42078622 eV energy without entropy = -383.46988424 energy(sigma->0) = -383.43715223 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.4008578E-02 (-0.2648765E-04) number of electron 184.0000035 magnetization augmentation part 6.1488113 magnetization Broyden mixing: rms(total) = 0.30752E-02 rms(broyden)= 0.30151E-02 rms(prec ) = 0.39209E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3580 6.2566 2.8172 2.3655 1.3814 1.3013 1.3013 1.0445 1.0445 0.8916 0.8916 0.8264 0.5922 0.5922 0.5598 0.5598 0.3298 0.3298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14180.36917753 -Hartree energ DENC = -20535.36633685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25071716 PAW double counting = 18911.06057308 -18766.60116784 entropy T*S EENTRO = 0.04901491 eigenvalues EBANDS = -2135.42847839 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42479480 eV energy without entropy = -383.47380972 energy(sigma->0) = -383.44113311 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5663676E-02 (-0.3216663E-04) number of electron 184.0000035 magnetization augmentation part 6.1486761 magnetization Broyden mixing: rms(total) = 0.53679E-02 rms(broyden)= 0.53521E-02 rms(prec ) = 0.60287E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4072 6.8438 3.0936 2.1772 2.1772 1.1108 1.1108 1.1606 1.1606 0.8776 0.8776 0.8905 0.8905 0.5905 0.5905 0.5589 0.5589 0.3298 0.3298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14180.36917753 -Hartree energ DENC = -20536.52378588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24390930 PAW double counting = 18913.88544671 -18769.42451503 entropy T*S EENTRO = 0.04898495 eigenvalues EBANDS = -2134.27138164 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43045848 eV energy without entropy = -383.47944342 energy(sigma->0) = -383.44678679 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3077106E-02 (-0.1468161E-04) number of electron 184.0000035 magnetization augmentation part 6.1487862 magnetization Broyden mixing: rms(total) = 0.14006E-02 rms(broyden)= 0.13723E-02 rms(prec ) = 0.17849E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4772 7.5057 3.5354 2.3294 2.3294 1.1546 1.1546 1.1844 1.1844 1.0303 1.0303 0.8983 0.8983 0.8744 0.5902 0.5902 0.5586 0.5586 0.3298 0.3298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14180.36917753 -Hartree energ DENC = -20536.94652848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23904568 PAW double counting = 18915.79652827 -18771.33529238 entropy T*S EENTRO = 0.04908184 eigenvalues EBANDS = -2133.84725363 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43353558 eV energy without entropy = -383.48261742 energy(sigma->0) = -383.44989620 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2419816E-02 (-0.1383533E-04) number of electron 184.0000035 magnetization augmentation part 6.1486983 magnetization Broyden mixing: rms(total) = 0.11482E-02 rms(broyden)= 0.11449E-02 rms(prec ) = 0.13587E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4943 7.5756 3.9884 2.3856 2.3856 1.6185 1.0810 1.0810 1.1352 1.1352 0.9383 0.9383 0.9123 0.8775 0.8775 0.5901 0.5901 0.5585 0.5585 0.3298 0.3298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14180.36917753 -Hartree energ DENC = -20537.17907049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23482210 PAW double counting = 18917.16527973 -18772.70424554 entropy T*S EENTRO = 0.04903885 eigenvalues EBANDS = -2133.61266317 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43595540 eV energy without entropy = -383.48499425 energy(sigma->0) = -383.45230168 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.8425915E-03 (-0.2989422E-05) number of electron 184.0000035 magnetization augmentation part 6.1486504 magnetization Broyden mixing: rms(total) = 0.74726E-03 rms(broyden)= 0.74682E-03 rms(prec ) = 0.90191E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5526 8.0517 4.4832 2.5213 2.5213 1.4570 1.4570 1.1931 1.1931 1.0409 1.0409 1.1099 0.8953 0.8953 0.8933 0.8933 0.5901 0.5901 0.5586 0.5586 0.3298 0.3298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14180.36917753 -Hartree energ DENC = -20537.23252063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23335456 PAW double counting = 18917.07905365 -18772.61809379 entropy T*S EENTRO = 0.04902635 eigenvalues EBANDS = -2133.55850125 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43679799 eV energy without entropy = -383.48582434 energy(sigma->0) = -383.45314011 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.5952623E-03 (-0.2335204E-05) number of electron 184.0000035 magnetization augmentation part 6.1486573 magnetization Broyden mixing: rms(total) = 0.42380E-03 rms(broyden)= 0.42269E-03 rms(prec ) = 0.52028E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5962 8.3120 5.0626 2.6314 2.6314 1.7696 1.7696 1.0571 1.0571 1.1379 1.0952 1.0952 0.9228 0.9228 0.9132 0.9132 0.8690 0.5901 0.5901 0.5586 0.5586 0.3298 0.3298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14180.36917753 -Hartree energ DENC = -20537.28599286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23217592 PAW double counting = 18916.53555850 -18772.07456390 entropy T*S EENTRO = 0.04903313 eigenvalues EBANDS = -2133.50448717 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43739325 eV energy without entropy = -383.48642638 energy(sigma->0) = -383.45373763 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2566462E-03 (-0.6627788E-06) number of electron 184.0000035 magnetization augmentation part 6.1486564 magnetization Broyden mixing: rms(total) = 0.26452E-03 rms(broyden)= 0.26302E-03 rms(prec ) = 0.32004E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6291 8.5100 5.4827 2.9924 2.5694 1.8258 1.5498 1.2939 1.2939 1.0767 1.0767 1.1408 1.1408 0.9019 0.9019 0.9312 0.9312 0.8932 0.5901 0.5901 0.5586 0.5586 0.3298 0.3298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14180.36917753 -Hartree energ DENC = -20537.31676229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23228347 PAW double counting = 18916.21634452 -18771.75540638 entropy T*S EENTRO = 0.04904284 eigenvalues EBANDS = -2133.47403518 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43764990 eV energy without entropy = -383.48669274 energy(sigma->0) = -383.45399751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1395973E-03 (-0.5313687E-06) number of electron 184.0000035 magnetization augmentation part 6.1486592 magnetization Broyden mixing: rms(total) = 0.24149E-03 rms(broyden)= 0.24102E-03 rms(prec ) = 0.28050E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6471 8.5696 5.7425 3.2288 2.4611 1.9820 1.9820 1.3312 1.3312 1.0792 1.0792 1.1025 1.1025 0.9143 0.9143 1.0538 0.9187 0.9187 0.8627 0.5901 0.5901 0.3298 0.3298 0.5586 0.5586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14180.36917753 -Hartree energ DENC = -20537.32764250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23216618 PAW double counting = 18915.94854925 -18771.48763969 entropy T*S EENTRO = 0.04903936 eigenvalues EBANDS = -2133.46314522 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43778950 eV energy without entropy = -383.48682885 energy(sigma->0) = -383.45413595 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6238417E-04 (-0.2524853E-06) number of electron 184.0000035 magnetization augmentation part 6.1486522 magnetization Broyden mixing: rms(total) = 0.18246E-03 rms(broyden)= 0.18158E-03 rms(prec ) = 0.20112E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6879 8.5959 6.1517 3.6684 2.6726 2.4423 1.6399 1.3567 1.3567 1.0933 1.0933 1.2099 1.2099 1.1233 1.1233 0.9092 0.9092 0.9164 0.9164 0.8511 0.3298 0.3298 0.5901 0.5901 0.5586 0.5586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14180.36917753 -Hartree energ DENC = -20537.34037380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23230599 PAW double counting = 18915.98465969 -18771.52377909 entropy T*S EENTRO = 0.04903384 eigenvalues EBANDS = -2133.45058163 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43785188 eV energy without entropy = -383.48688572 energy(sigma->0) = -383.45419649 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.3133916E-04 (-0.1400419E-06) number of electron 184.0000035 magnetization augmentation part 6.1486524 magnetization Broyden mixing: rms(total) = 0.96256E-04 rms(broyden)= 0.96209E-04 rms(prec ) = 0.10653E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7135 8.6994 6.4383 4.1090 2.7327 2.4163 1.7432 1.7432 1.3967 1.3967 1.2680 1.0844 1.0844 1.0787 1.0787 0.9102 0.9102 0.3298 0.3298 0.5901 0.5901 0.5586 0.5586 0.9018 0.9018 0.8505 0.8505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14180.36917753 -Hartree energ DENC = -20537.35145525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23234574 PAW double counting = 18915.87907792 -18771.41821434 entropy T*S EENTRO = 0.04903764 eigenvalues EBANDS = -2133.43955806 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43788322 eV energy without entropy = -383.48692086 energy(sigma->0) = -383.45422910 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1441394E-04 (-0.1060331E-06) number of electron 184.0000035 magnetization augmentation part 6.1486568 magnetization Broyden mixing: rms(total) = 0.11763E-03 rms(broyden)= 0.11748E-03 rms(prec ) = 0.12664E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6882 8.7073 6.6147 4.2064 2.7045 2.5217 1.8534 1.8534 1.1956 1.1956 1.0826 1.0826 0.3298 0.3298 1.0925 1.0925 0.9775 0.9775 0.9234 0.9234 0.5901 0.5901 0.5586 0.5586 1.0412 0.8791 0.8791 0.8211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14180.36917753 -Hartree energ DENC = -20537.35533173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23230637 PAW double counting = 18915.88376119 -18771.42286363 entropy T*S EENTRO = 0.04903707 eigenvalues EBANDS = -2133.43569004 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43789763 eV energy without entropy = -383.48693471 energy(sigma->0) = -383.45424333 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1618066E-05 (-0.2904547E-07) number of electron 184.0000035 magnetization augmentation part 6.1486568 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14180.36917753 -Hartree energ DENC = -20537.35513810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23232597 PAW double counting = 18915.94900868 -18771.48811533 entropy T*S EENTRO = 0.04903621 eigenvalues EBANDS = -2133.43589981 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43789925 eV energy without entropy = -383.48693546 energy(sigma->0) = -383.45424465 -------------------------------------------------------------------------------------------------------- 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 -57.5450 2 -57.3817 3 -57.9495 4 -57.6482 5 -57.5721 6 -58.0488 7 -93.0220 8 -93.4893 9 -93.0634 10 -92.7833 11 -92.7750 12 -93.1724 13 -93.5893 14 -93.1252 15 -92.8658 16 -92.8922 17 -79.3316 18 -79.7092 19 -80.4127 20 -80.2130 21 -79.5619 22 -79.7620 23 -80.5073 24 -80.2962 25 -71.9934 26 -72.2285 27 -72.2382 28 -71.9593 29 -72.2169 30 -72.3353 31 -41.6793 32 -41.5762 33 -43.3811 34 -41.1803 35 -41.1346 36 -41.2503 37 -41.7578 38 -41.7833 39 -41.7110 40 -44.7373 41 -44.6527 42 -39.7722 43 -39.7529 44 -39.7093 45 -39.7620 46 -39.6939 47 -39.7845 48 -42.9090 49 -42.9170 50 -42.8943 51 -42.9669 52 -41.7789 53 -41.6967 54 -43.6132 55 -41.4192 56 -41.3464 57 -41.4391 58 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-5.8881 2.00002 89 -5.4176 2.06057 90 -5.3905 2.03087 91 -5.3702 1.99152 92 -5.3448 1.91702 93 -0.8416 -0.00000 94 -0.7484 -0.00000 95 -0.3926 -0.00000 96 -0.3392 -0.00000 97 -0.2073 -0.00000 98 -0.1175 -0.00000 99 -0.0446 -0.00000 100 -0.0244 -0.00000 101 0.1539 0.00000 102 0.2421 0.00000 103 0.2784 0.00000 104 0.3355 0.00000 105 0.3773 0.00000 106 0.3981 0.00000 107 0.5052 0.00000 108 0.5229 0.00000 109 0.5459 0.00000 110 0.6110 0.00000 111 0.6280 0.00000 112 0.6545 0.00000 113 0.6736 0.00000 114 0.7050 0.00000 115 0.7522 0.00000 116 0.7683 0.00000 117 0.7993 0.00000 118 0.8137 0.00000 119 0.8325 0.00000 120 0.8474 0.00000 121 0.8994 0.00000 122 0.9218 0.00000 123 0.9280 0.00000 124 1.0423 0.00000 125 1.0552 0.00000 126 1.0816 0.00000 127 1.0868 0.00000 128 1.1161 0.00000 129 1.1652 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.177 13.533 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.533 17.995 0.002 0.004 -0.002 -0.006 -0.014 0.005 0.001 0.002 -4.314 0.001 -0.003 8.442 -0.003 0.005 0.003 0.004 0.001 -4.312 0.001 -0.003 8.437 -0.002 -0.001 -0.002 -0.003 0.001 -4.308 0.005 -0.002 8.430 -0.004 -0.006 8.442 -0.003 0.005 -18.654 0.005 -0.010 -0.010 -0.014 -0.003 8.437 -0.002 0.005 -18.645 0.003 0.004 0.005 0.005 -0.002 8.430 -0.010 0.003 -18.632 total augmentation occupancy for first ion, spin component: 1 7.259 -3.077 0.102 0.201 -0.042 0.015 0.031 -0.007 -3.077 1.332 -0.077 -0.159 0.039 -0.008 -0.017 0.004 0.102 -0.077 1.591 -0.001 -0.005 0.137 -0.003 0.006 0.201 -0.159 -0.001 1.588 0.001 -0.003 0.131 -0.002 -0.042 0.039 -0.005 0.001 1.601 0.006 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.006 0.012 -0.001 0.001 0.031 -0.017 -0.003 0.131 -0.002 -0.001 0.011 -0.000 -0.007 0.004 0.006 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 5001.95823 3844.15458 5334.24372 622.85436 -451.84930 1338.82317 Hartree 6991.59066 5968.76264 7577.00948 530.67499 -380.50390 1305.18469 E(xc) -723.86661 -724.11398 -723.96326 0.26087 -0.26832 -0.05711 Local -13984.95096-11800.56626-14879.71435 -1147.58184 811.09533 -2647.80596 n-local -65.75045 -62.98145 -64.47874 -0.41872 -0.67242 -2.87428 augment 10.97678 10.15993 10.07201 -0.27014 1.47728 0.05901 Kinetic 2746.71831 2741.54414 2722.50567 -5.70385 20.43811 6.01291 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.5612868 -10.2776696 -11.5627197 -0.1843280 -0.2832372 -0.6575695 in kB -1.8801171 -1.8296277 -2.0583919 -0.0328140 -0.0504218 -0.1170603 external PRESSURE = -1.9227123 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 ----------------------------------------------------------------------------------------------- 0.957E+02 -.314E+02 -.107E+03 -.945E+02 0.300E+02 0.103E+03 -.113E+01 0.140E+01 0.329E+01 -.930E-04 -.250E-04 0.671E-04 0.556E+02 0.183E+03 0.257E+02 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-.214E-04 -.259E+02 -.593E+02 -.551E+02 0.272E+02 0.671E+02 0.570E+02 -.112E+01 -.729E+01 -.172E+01 -.362E-04 -.244E-03 -.797E-04 -.756E+02 0.589E+02 -.451E+02 0.821E+02 -.638E+02 0.469E+02 -.589E+01 0.453E+01 -.157E+01 -.183E-03 0.123E-03 -.100E-03 -.699E+02 0.118E+02 0.643E+02 0.748E+02 -.104E+02 -.688E+02 -.506E+01 -.148E+01 0.466E+01 -.544E-04 0.214E-04 0.998E-04 -.348E+02 0.831E+02 -.319E+02 0.366E+02 -.881E+02 0.358E+02 -.192E+01 0.530E+01 -.411E+01 -.212E-04 0.127E-03 -.175E-04 ----------------------------------------------------------------------------------------------- 0.404E+02 -.600E+02 -.356E+02 0.426E-12 -.682E-12 -.426E-13 -.404E+02 0.600E+02 0.356E+02 0.819E-03 -.531E-02 0.315E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.23931 10.56379 4.70877 0.064572 0.008454 -0.019310 7.78665 7.95316 3.98893 0.056114 -0.011332 0.025304 3.88521 9.14238 3.22958 0.029025 -0.005744 0.011894 19.59341 12.76234 7.47531 -0.014539 0.094538 0.006852 16.71430 11.59712 7.54479 -0.119633 0.150735 -0.126125 18.07681 15.49885 7.46997 -0.024927 -0.005452 -0.009995 7.85596 9.81689 4.08542 -0.195553 -0.077654 -0.149408 4.83983 10.73172 3.49642 -0.011883 0.007868 0.022721 10.60071 10.81241 5.23221 -0.187216 -0.014212 0.000763 13.25275 9.50733 5.21312 0.042635 -0.009752 -0.039473 11.02706 8.46730 7.09354 0.002559 -0.137447 0.021240 18.40629 11.48913 6.77243 0.103091 -0.211305 0.143653 19.51081 14.49449 6.80000 0.025067 -0.032758 0.011899 19.29938 8.42582 6.70682 0.128798 0.135059 0.280797 17.34964 6.39347 5.64231 -0.092355 0.346697 0.401939 17.17554 7.30028 8.54923 0.699026 0.375951 1.037166 8.21872 10.44666 2.60030 0.029765 0.033929 -0.011042 9.05279 10.23101 5.13641 0.262352 0.103704 0.143107 5.57064 11.25359 2.08246 -0.012939 0.011082 -0.007041 3.78382 11.95251 3.91804 -0.041153 -0.004854 -0.001860 18.28357 11.65451 5.13215 -0.019735 -0.038214 -0.025622 19.00816 9.99055 7.12739 -0.051034 0.068121 -0.082433 19.40616 14.26541 5.14272 -0.043347 0.015962 0.008789 20.93344 15.32925 7.04024 0.003955 0.007380 -0.009111 11.63556 9.55141 5.85531 -0.019815 -0.000590 -0.023872 10.14716 9.21312 8.37607 -0.010352 0.106100 0.053036 13.87642 11.11600 5.27299 0.075424 0.029728 -0.032510 17.94072 7.38961 6.99140 -0.113444 -0.276514 -0.606415 18.27439 7.69850 9.88197 -1.486581 -0.493382 -1.066671 18.37594 5.14501 5.07665 0.523066 -0.420909 -0.079075 5.88994 9.99643 5.58729 -0.005967 -0.007834 0.030478 6.47793 11.58208 5.06543 -0.012898 -0.006170 0.001025 7.46609 10.88544 2.15062 0.003026 -0.036996 0.022615 7.62883 7.48766 4.97327 -0.006903 0.011530 0.004875 8.73762 7.56941 3.58721 -0.018751 -0.004584 0.001743 6.98425 7.61982 3.31486 -0.024020 -0.014572 -0.017702 3.09258 9.27306 2.47825 -0.023354 -0.000315 -0.021494 3.41475 8.79377 4.16260 -0.002902 0.001497 -0.002629 4.55085 8.33938 2.87771 -0.008160 0.008879 0.000428 5.00968 11.71653 1.44031 0.001339 0.007628 -0.011703 2.92786 11.69931 4.29686 0.022383 0.007610 -0.012844 11.09406 11.21967 3.89241 0.018656 0.017330 -0.066052 10.55913 11.98596 6.15328 -0.009292 -0.018292 0.003467 13.98995 8.47694 6.00675 0.024046 -0.028812 0.018907 13.31717 9.13815 3.76713 -0.035773 -0.021066 -0.004591 10.08528 7.48036 6.48656 0.017565 0.022673 0.012305 12.21385 7.77664 7.67915 -0.038723 0.037265 -0.014014 9.19979 9.54563 8.20360 0.023786 -0.030976 -0.005601 10.62167 9.83504 9.03013 -0.018705 -0.053012 -0.044013 14.61473 11.39117 4.62780 -0.005875 -0.012939 -0.047425 14.02045 11.56516 6.17290 -0.006268 0.049262 0.092010 19.46088 12.78850 8.57065 0.035406 0.014057 -0.000287 20.61763 12.39900 7.28832 0.045305 -0.023256 0.002971 18.67781 12.48099 4.78624 0.017807 0.058702 -0.014905 16.70947 11.42509 8.62878 0.055577 -0.021578 0.054761 16.08514 10.82877 7.07299 -0.097469 -0.016600 0.033972 16.25370 12.58268 7.34971 0.030198 -0.115293 0.028044 18.04939 16.50769 7.03028 0.005885 0.007289 -0.006704 18.13884 15.61101 8.56453 0.019644 -0.004602 -0.016002 17.11213 15.01646 7.24803 0.028470 -0.004090 -0.009557 19.61848 15.01924 4.56968 0.004808 -0.002412 0.006010 20.93869 16.02656 7.71236 0.003422 0.027163 0.024028 19.63961 8.32568 5.26066 0.004912 -0.030588 -0.099851 20.47751 8.01953 7.53549 -0.053149 -0.005873 -0.075909 16.09236 5.76940 6.14870 0.013664 0.008704 0.003730 17.10072 7.26024 4.46214 -0.005421 0.053940 -0.051002 16.06708 8.28680 8.68513 -0.055818 -0.004990 -0.025908 16.68923 5.91375 8.75629 -0.059161 -0.107869 -0.013324 18.43522 8.66252 10.10089 0.217116 0.593216 0.194301 19.05891 7.11058 10.07947 0.640698 -0.322122 0.178244 19.12235 5.36533 4.41125 -0.212498 -0.041059 0.160779 18.66758 4.37501 5.68847 -0.133550 0.253963 -0.192375 ----------------------------------------------------------------------------------- total drift: 0.035991 -0.059119 0.010970 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4378992517 eV energy without entropy= -383.4869354573 energy(sigma->0) = -383.45424465 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.504 0.017 2.193 4 0.672 1.495 0.013 2.180 5 0.673 1.507 0.017 2.197 6 0.671 1.503 0.017 2.191 7 0.667 0.963 0.337 1.966 8 0.673 0.959 0.318 1.950 9 0.678 0.960 0.265 1.903 10 0.679 0.987 0.240 1.906 11 0.679 0.981 0.235 1.896 12 0.666 0.962 0.336 1.964 13 0.672 0.958 0.317 1.948 14 0.673 0.966 0.275 1.914 15 0.679 0.980 0.235 1.895 16 0.679 0.971 0.229 1.879 17 1.243 2.951 0.010 4.204 18 1.236 2.972 0.005 4.213 19 1.242 2.953 0.010 4.205 20 1.245 2.943 0.010 4.199 21 1.244 2.950 0.010 4.204 22 1.235 2.974 0.005 4.213 23 1.242 2.952 0.010 4.204 24 1.245 2.944 0.010 4.200 25 0.974 2.198 0.006 3.178 26 0.964 2.231 0.014 3.210 27 0.966 2.233 0.014 3.214 28 0.974 2.197 0.006 3.177 29 0.961 2.239 0.014 3.214 30 0.964 2.232 0.014 3.209 31 0.160 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 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 0.152 43 0.152 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 47 0.151 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.162 0.004 0.000 0.166 52 0.159 0.002 0.000 0.162 53 0.159 0.002 0.000 0.161 54 0.149 0.006 0.000 0.155 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.161 0.002 0.000 0.164 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 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 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 0.152 67 0.152 0.001 0.000 0.153 68 0.153 0.001 0.000 0.153 69 0.165 0.004 0.000 0.170 70 0.166 0.004 0.000 0.170 71 0.159 0.004 0.000 0.163 72 0.159 0.004 0.000 0.163 -------------------------------------------------- tot 33.11 55.77 3.03 91.91 total amount of memory used by VASP MPI-rank0 563023. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7991. 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): 697.794 User time (sec): 621.562 System time (sec): 76.233 Elapsed time (sec): 698.915 Maximum memory used (kb): 1305912. Average memory used (kb): N/A Minor page faults: 382627 Major page faults: 0 Voluntary context switches: 11921