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 04:12:02 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.369 0.577 0.412- 32 1.10 31 1.10 8 1.85 7 1.87 2 0.365 0.465 0.557- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.458 0.501 0.393- 37 1.09 39 1.10 38 1.10 8 1.88 4 0.624 0.617 0.351- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.590 0.522 0.504- 55 1.10 57 1.10 56 1.10 12 1.86 6 0.634 0.722 0.505- 59 1.10 58 1.10 60 1.10 13 1.87 7 0.346 0.550 0.523- 17 1.65 18 1.66 1 1.87 2 1.87 8 0.430 0.585 0.408- 20 1.66 19 1.68 1 1.85 3 1.88 9 0.241 0.553 0.557- 43 1.49 42 1.50 18 1.62 25 1.75 10 0.199 0.467 0.698- 45 1.49 44 1.49 27 1.73 25 1.75 11 0.222 0.407 0.515- 46 1.49 47 1.49 26 1.72 25 1.76 12 0.581 0.555 0.389- 22 1.64 21 1.66 5 1.86 4 1.88 13 0.617 0.705 0.387- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.572 0.430 0.250- 64 1.49 63 1.49 22 1.65 28 1.73 15 0.541 0.295 0.315- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.639 0.325 0.317- 67 1.49 68 1.49 29 1.72 28 1.76 17 0.360 0.607 0.599- 33 0.98 7 1.65 18 0.291 0.548 0.516- 9 1.62 7 1.66 19 0.444 0.620 0.506- 40 0.97 8 1.68 20 0.442 0.637 0.324- 41 0.97 8 1.66 21 0.534 0.599 0.385- 54 0.99 12 1.66 22 0.578 0.492 0.321- 12 1.64 14 1.65 23 0.563 0.722 0.376- 61 0.97 13 1.68 24 0.644 0.756 0.317- 62 0.97 13 1.66 25 0.222 0.475 0.591- 9 1.75 10 1.75 11 1.76 26 0.216 0.428 0.405- 49 1.02 48 1.02 11 1.72 27 0.149 0.505 0.718- 51 1.02 50 1.02 10 1.73 28 0.585 0.351 0.293- 14 1.73 16 1.76 15 1.76 29 0.680 0.372 0.266- 69 1.01 70 1.02 16 1.72 30 0.517 0.251 0.228- 71 1.02 72 1.02 15 1.72 31 0.359 0.541 0.360- 1 1.10 32 0.354 0.625 0.395- 1 1.10 33 0.390 0.625 0.588- 17 0.98 34 0.357 0.426 0.508- 2 1.10 35 0.350 0.451 0.621- 2 1.10 36 0.402 0.464 0.567- 2 1.10 37 0.494 0.507 0.391- 3 1.09 38 0.447 0.477 0.330- 3 1.10 39 0.449 0.466 0.447- 3 1.10 40 0.475 0.633 0.512- 19 0.97 41 0.473 0.635 0.306- 20 0.97 42 0.240 0.597 0.637- 9 1.50 43 0.212 0.581 0.485- 9 1.49 44 0.193 0.393 0.712- 10 1.49 45 0.231 0.496 0.764- 10 1.49 46 0.265 0.371 0.521- 11 1.49 47 0.184 0.363 0.542- 11 1.49 48 0.243 0.443 0.369- 26 1.02 49 0.188 0.452 0.383- 26 1.02 50 0.148 0.555 0.733- 27 1.02 51 0.121 0.492 0.685- 27 1.02 52 0.658 0.600 0.367- 4 1.10 53 0.622 0.617 0.278- 4 1.10 54 0.540 0.648 0.380- 21 0.99 55 0.621 0.494 0.509- 5 1.10 56 0.563 0.487 0.522- 5 1.10 57 0.590 0.562 0.554- 5 1.10 58 0.628 0.774 0.524- 6 1.10 59 0.669 0.710 0.516- 6 1.10 60 0.614 0.691 0.552- 6 1.10 61 0.551 0.767 0.373- 23 0.97 62 0.662 0.791 0.343- 24 0.97 63 0.525 0.427 0.221- 14 1.49 64 0.601 0.445 0.172- 14 1.49 65 0.561 0.244 0.376- 15 1.49 66 0.504 0.332 0.358- 15 1.49 67 0.649 0.331 0.415- 16 1.49 68 0.643 0.254 0.289- 16 1.49 69 0.694 0.412 0.296- 29 1.01 70 0.683 0.374 0.198- 29 1.02 71 0.495 0.274 0.187- 30 1.02 72 0.535 0.216 0.195- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.368925140 0.576844040 0.411949680 0.365320710 0.464799650 0.557099570 0.457523600 0.501206840 0.392953670 0.623997200 0.616860480 0.351166610 0.589566440 0.521911160 0.503725120 0.633837850 0.721734180 0.505463220 0.346376300 0.550190690 0.522729500 0.430290730 0.585107760 0.407765260 0.241071610 0.553102170 0.556671150 0.199263870 0.466559780 0.698138680 0.222155060 0.407233060 0.515454680 0.580694130 0.555338380 0.389180610 0.617331380 0.705487620 0.387388520 0.572153330 0.429727770 0.249644550 0.541002850 0.294721300 0.315240410 0.639104500 0.325497050 0.317072360 0.359762320 0.606633320 0.598814270 0.291106650 0.548465530 0.515761140 0.444050680 0.619728750 0.506294780 0.442319420 0.636554580 0.324105700 0.533690810 0.599077290 0.384708450 0.578166740 0.491561810 0.321112570 0.562595040 0.721728210 0.376275700 0.644048010 0.755526030 0.317144800 0.221585680 0.474866710 0.590690420 0.216058720 0.428322730 0.405021010 0.148776800 0.505471140 0.718399860 0.584555790 0.351490240 0.292691710 0.680179360 0.371547540 0.265794590 0.517252370 0.251432050 0.228244620 0.359165040 0.541038850 0.359632460 0.353735930 0.625306230 0.394786360 0.389637880 0.624866950 0.588415950 0.356794940 0.426182490 0.507701820 0.349652790 0.450807590 0.620819920 0.401697370 0.463684810 0.567289230 0.493777800 0.506648130 0.390634910 0.446780520 0.477256370 0.330453840 0.449008520 0.466381860 0.446979100 0.475066000 0.633056850 0.512128530 0.473447160 0.635031180 0.305962760 0.239501040 0.597354160 0.637015160 0.212198790 0.581199420 0.484874800 0.192646320 0.393484370 0.712405780 0.230810430 0.495786500 0.764106840 0.265391150 0.370530820 0.521391880 0.184496080 0.362719530 0.542162760 0.243103550 0.443075610 0.369143450 0.188143750 0.451922620 0.383033360 0.148004600 0.555095350 0.733237310 0.120807960 0.491639700 0.684819860 0.658057470 0.600363910 0.367124410 0.622241860 0.617094780 0.277686110 0.539622570 0.647717790 0.379860060 0.621141120 0.494331380 0.508634870 0.562688380 0.487031060 0.521723160 0.590092330 0.562010100 0.553852590 0.628176390 0.774405450 0.523686620 0.669310250 0.710167340 0.515742190 0.614404670 0.690924160 0.552379990 0.550563780 0.766529680 0.372953050 0.661561670 0.791357560 0.342644170 0.524652070 0.427240830 0.220944110 0.601295060 0.444956900 0.171947590 0.560843740 0.243788270 0.376368230 0.504073470 0.332358600 0.358458970 0.648518670 0.331362300 0.414517170 0.642932540 0.254073890 0.288787880 0.693634270 0.412133950 0.296157610 0.683168890 0.374463360 0.198404340 0.494747110 0.274175630 0.187461340 0.534565290 0.215652070 0.194517910 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) 0.36892514 0.57684404 0.41194968 0.36532071 0.46479965 0.55709957 0.45752360 0.50120684 0.39295367 0.62399720 0.61686048 0.35116661 0.58956644 0.52191116 0.50372512 0.63383785 0.72173418 0.50546322 0.34637630 0.55019069 0.52272950 0.43029073 0.58510776 0.40776526 0.24107161 0.55310217 0.55667115 0.19926387 0.46655978 0.69813868 0.22215506 0.40723306 0.51545468 0.58069413 0.55533838 0.38918061 0.61733138 0.70548762 0.38738852 0.57215333 0.42972777 0.24964455 0.54100285 0.29472130 0.31524041 0.63910450 0.32549705 0.31707236 0.35976232 0.60663332 0.59881427 0.29110665 0.54846553 0.51576114 0.44405068 0.61972875 0.50629478 0.44231942 0.63655458 0.32410570 0.53369081 0.59907729 0.38470845 0.57816674 0.49156181 0.32111257 0.56259504 0.72172821 0.37627570 0.64404801 0.75552603 0.31714480 0.22158568 0.47486671 0.59069042 0.21605872 0.42832273 0.40502101 0.14877680 0.50547114 0.71839986 0.58455579 0.35149024 0.29269171 0.68017936 0.37154754 0.26579459 0.51725237 0.25143205 0.22824462 0.35916504 0.54103885 0.35963246 0.35373593 0.62530623 0.39478636 0.38963788 0.62486695 0.58841595 0.35679494 0.42618249 0.50770182 0.34965279 0.45080759 0.62081992 0.40169737 0.46368481 0.56728923 0.49377780 0.50664813 0.39063491 0.44678052 0.47725637 0.33045384 0.44900852 0.46638186 0.44697910 0.47506600 0.63305685 0.51212853 0.47344716 0.63503118 0.30596276 0.23950104 0.59735416 0.63701516 0.21219879 0.58119942 0.48487480 0.19264632 0.39348437 0.71240578 0.23081043 0.49578650 0.76410684 0.26539115 0.37053082 0.52139188 0.18449608 0.36271953 0.54216276 0.24310355 0.44307561 0.36914345 0.18814375 0.45192262 0.38303336 0.14800460 0.55509535 0.73323731 0.12080796 0.49163970 0.68481986 0.65805747 0.60036391 0.36712441 0.62224186 0.61709478 0.27768611 0.53962257 0.64771779 0.37986006 0.62114112 0.49433138 0.50863487 0.56268838 0.48703106 0.52172316 0.59009233 0.56201010 0.55385259 0.62817639 0.77440545 0.52368662 0.66931025 0.71016734 0.51574219 0.61440467 0.69092416 0.55237999 0.55056378 0.76652968 0.37295305 0.66156167 0.79135756 0.34264417 0.52465207 0.42724083 0.22094411 0.60129506 0.44495690 0.17194759 0.56084374 0.24378827 0.37636823 0.50407347 0.33235860 0.35845897 0.64851867 0.33136230 0.41451717 0.64293254 0.25407389 0.28878788 0.69363427 0.41213395 0.29615761 0.68316889 0.37446336 0.19840434 0.49474711 0.27417563 0.18746134 0.53456529 0.21565207 0.19451791 position of ions in cartesian coordinates (Angst): 11.06775420 11.53688080 6.17924520 10.95962130 9.29599300 8.35649355 13.72570800 10.02413680 5.89430505 18.71991600 12.33720960 5.26749915 17.68699320 10.43822320 7.55587680 19.01513550 14.43468360 7.58194830 10.39128900 11.00381380 7.84094250 12.90872190 11.70215520 6.11647890 7.23214830 11.06204340 8.35006725 5.97791610 9.33119560 10.47208020 6.66465180 8.14466120 7.73182020 17.42082390 11.10676760 5.83770915 18.51994140 14.10975240 5.81082780 17.16459990 8.59455540 3.74466825 16.23008550 5.89442600 4.72860615 19.17313500 6.50994100 4.75608540 10.79286960 12.13266640 8.98221405 8.73319950 10.96931060 7.73641710 13.32152040 12.39457500 7.59442170 13.26958260 12.73109160 4.86158550 16.01072430 11.98154580 5.77062675 17.34500220 9.83123620 4.81668855 16.87785120 14.43456420 5.64413550 19.32144030 15.11052060 4.75717200 6.64757040 9.49733420 8.86035630 6.48176160 8.56645460 6.07531515 4.46330400 10.10942280 10.77599790 17.53667370 7.02980480 4.39037565 20.40538080 7.43095080 3.98691885 15.51757110 5.02864100 3.42366930 10.77495120 10.82077700 5.39448690 10.61207790 12.50612460 5.92179540 11.68913640 12.49733900 8.82623925 10.70384820 8.52364980 7.61552730 10.48958370 9.01615180 9.31229880 12.05092110 9.27369620 8.50933845 14.81333400 10.13296260 5.85952365 13.40341560 9.54512740 4.95680760 13.47025560 9.32763720 6.70468650 14.25198000 12.66113700 7.68192795 14.20341480 12.70062360 4.58944140 7.18503120 11.94708320 9.55522740 6.36596370 11.62398840 7.27312200 5.77938960 7.86968740 10.68608670 6.92431290 9.91573000 11.46160260 7.96173450 7.41061640 7.82087820 5.53488240 7.25439060 8.13244140 7.29310650 8.86151220 5.53715175 5.64431250 9.03845240 5.74550040 4.44013800 11.10190700 10.99855965 3.62423880 9.83279400 10.27229790 19.74172410 12.00727820 5.50686615 18.66725580 12.34189560 4.16529165 16.18867710 12.95435580 5.69790090 18.63423360 9.88662760 7.62952305 16.88065140 9.74062120 7.82584740 17.70276990 11.24020200 8.30778885 18.84529170 15.48810900 7.85529930 20.07930750 14.20334680 7.73613285 18.43214010 13.81848320 8.28569985 16.51691340 15.33059360 5.59429575 19.84685010 15.82715120 5.13966255 15.73956210 8.54481660 3.31416165 18.03885180 8.89913800 2.57921385 16.82531220 4.87576540 5.64552345 15.12220410 6.64717200 5.37688455 19.45556010 6.62724600 6.21775755 19.28797620 5.08147780 4.33181820 20.80902810 8.24267900 4.44236415 20.49506670 7.48926720 2.97606510 14.84241330 5.48351260 2.81192010 16.03695870 4.31304140 2.91776865 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657 maximum and minimum number of plane-waves per node : 163657 163657 maximum number of plane-waves: 163657 maximum index in each direction: IXMAX= 48 IYMAX= 32 IZMAX= 24 IXMIN= -48 IYMIN= -32 IZMIN= -24 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 196 to avoid them WARNING: aliasing errors must be expected set NGY to 140 to avoid them WARNING: aliasing errors must be expected set NGZ to 98 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 1508455. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7977. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2387 Maximum index for augmentation-charges 4247 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 306 total energy-change (2. order) : 0.1630567E+04 (-0.4227825E+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 = 16464.54199759 -Hartree energ DENC = -21978.70278991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.40843472 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02256648 eigenvalues EBANDS = -925.55357277 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1630.56658830 eV energy without entropy = 1630.54402181 energy(sigma->0) = 1630.55906614 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1327295E+04 (-0.1248255E+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 = 16464.54199759 -Hartree energ DENC = -21978.70278991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.40843472 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.06586338 eigenvalues EBANDS = -2252.76048514 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 303.27124605 eV energy without entropy = 303.33710944 energy(sigma->0) = 303.29320051 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) :-0.6611694E+03 (-0.6543362E+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 = 16464.54199759 -Hartree energ DENC = -21978.70278991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.40843472 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02065675 eigenvalues EBANDS = -2914.01635841 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -357.89810708 eV energy without entropy = -357.91876383 energy(sigma->0) = -357.90499266 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.7524616E+02 (-0.7496722E+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 = 16464.54199759 -Hartree energ DENC = -21978.70278991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.40843472 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03274529 eigenvalues EBANDS = -2989.27460766 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.14426779 eV energy without entropy = -433.17701308 energy(sigma->0) = -433.15518289 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1681084E+01 (-0.1677950E+01) number of electron 183.9999962 magnetization augmentation part 8.2961002 magnetization Broyden mixing: rms(total) = 0.42648E+01 rms(broyden)= 0.42622E+01 rms(prec ) = 0.44241E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16464.54199759 -Hartree energ DENC = -21978.70278991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.40843472 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03300470 eigenvalues EBANDS = -2990.95595120 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.82535191 eV energy without entropy = -434.85835661 energy(sigma->0) = -434.83635348 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4583654E+02 (-0.1485586E+02) number of electron 183.9999967 magnetization augmentation part 6.4161024 magnetization Broyden mixing: rms(total) = 0.20802E+01 rms(broyden)= 0.20795E+01 rms(prec ) = 0.21180E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1548 1.1548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16464.54199759 -Hartree energ DENC = -22403.73378298 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.64516577 PAW double counting = 10140.74417729 -9995.26669316 entropy T*S EENTRO = 0.04226392 eigenvalues EBANDS = -2540.20364794 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.98881392 eV energy without entropy = -389.03107783 energy(sigma->0) = -389.00290189 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.3492315E+01 (-0.1248369E+01) number of electron 183.9999968 magnetization augmentation part 6.1187035 magnetization Broyden mixing: rms(total) = 0.10369E+01 rms(broyden)= 0.10366E+01 rms(prec ) = 0.10619E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2939 1.2939 1.2939 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16464.54199759 -Hartree energ DENC = -22545.32887780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.87476295 PAW double counting = 15088.01430669 -14943.29353739 entropy T*S EENTRO = 0.04757529 eigenvalues EBANDS = -2402.59443178 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.49649886 eV energy without entropy = -385.54407415 energy(sigma->0) = -385.51235729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1431013E+01 (-0.2318539E+00) number of electron 183.9999968 magnetization augmentation part 6.2167246 magnetization Broyden mixing: rms(total) = 0.41899E+00 rms(broyden)= 0.41894E+00 rms(prec ) = 0.43788E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4856 2.2960 1.0803 1.0803 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16464.54199759 -Hartree energ DENC = -22617.31785186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.83878865 PAW double counting = 17324.98171644 -17180.47897257 entropy T*S EENTRO = 0.02698130 eigenvalues EBANDS = -2332.89985096 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.06548582 eV energy without entropy = -384.09246712 energy(sigma->0) = -384.07447958 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5623518E+00 (-0.7723528E-01) number of electron 183.9999967 magnetization augmentation part 6.1861627 magnetization Broyden mixing: rms(total) = 0.11411E+00 rms(broyden)= 0.11387E+00 rms(prec ) = 0.13382E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3270 2.3118 1.0279 1.0279 0.9406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16464.54199759 -Hartree energ DENC = -22701.41472531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.08908506 PAW double counting = 19020.71955155 -18876.53379370 entropy T*S EENTRO = 0.03153024 eigenvalues EBANDS = -2252.17848503 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50313400 eV energy without entropy = -383.53466424 energy(sigma->0) = -383.51364408 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.4518293E-01 (-0.3883327E-01) number of electron 183.9999967 magnetization augmentation part 6.1758566 magnetization Broyden mixing: rms(total) = 0.74145E-01 rms(broyden)= 0.73995E-01 rms(prec ) = 0.91369E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2725 2.2625 1.4100 1.0269 1.0269 0.6360 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16464.54199759 -Hartree energ DENC = -22717.67284325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.50705963 PAW double counting = 19069.32815533 -18925.10891079 entropy T*S EENTRO = 0.02277784 eigenvalues EBANDS = -2236.31789301 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45795107 eV energy without entropy = -383.48072890 energy(sigma->0) = -383.46554368 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.2896027E-01 (-0.2281039E-02) number of electron 183.9999967 magnetization augmentation part 6.1750040 magnetization Broyden mixing: rms(total) = 0.54691E-01 rms(broyden)= 0.54661E-01 rms(prec ) = 0.70876E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3391 2.0813 2.0813 1.0860 1.0860 0.8498 0.8498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16464.54199759 -Hartree energ DENC = -22732.01880490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.75094296 PAW double counting = 19060.90773499 -18916.62908803 entropy T*S EENTRO = 0.02548202 eigenvalues EBANDS = -2222.24896102 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42899080 eV energy without entropy = -383.45447282 energy(sigma->0) = -383.43748481 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.3100596E-01 (-0.4944559E-02) number of electron 183.9999967 magnetization augmentation part 6.1722033 magnetization Broyden mixing: rms(total) = 0.33243E-01 rms(broyden)= 0.33176E-01 rms(prec ) = 0.46127E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4061 2.5455 2.5455 1.1328 1.1328 0.9610 0.7627 0.7627 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16464.54199759 -Hartree energ DENC = -22754.25801062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13999719 PAW double counting = 19047.14953804 -18902.81147617 entropy T*S EENTRO = 0.02754009 eigenvalues EBANDS = -2200.42927655 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39798483 eV energy without entropy = -383.42552492 energy(sigma->0) = -383.40716486 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.8516890E-02 (-0.2578861E-02) number of electron 183.9999967 magnetization augmentation part 6.1714416 magnetization Broyden mixing: rms(total) = 0.20618E-01 rms(broyden)= 0.20584E-01 rms(prec ) = 0.29946E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3815 2.6484 2.6484 1.0331 1.0331 1.0418 1.0418 0.8028 0.8028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16464.54199759 -Hartree energ DENC = -22772.04607979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41160949 PAW double counting = 19030.50386403 -18886.12302938 entropy T*S EENTRO = 0.02677276 eigenvalues EBANDS = -2182.94630823 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38946794 eV energy without entropy = -383.41624070 energy(sigma->0) = -383.39839220 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.4534467E-02 (-0.8489902E-03) number of electron 183.9999967 magnetization augmentation part 6.1690568 magnetization Broyden mixing: rms(total) = 0.16168E-01 rms(broyden)= 0.16160E-01 rms(prec ) = 0.23785E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4102 3.2391 2.5592 1.1967 1.1967 1.0265 1.0265 0.8680 0.7897 0.7897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16464.54199759 -Hartree energ DENC = -22779.81801679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50636333 PAW double counting = 19020.24613860 -18875.85926354 entropy T*S EENTRO = 0.02630751 eigenvalues EBANDS = -2175.27923469 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39400241 eV energy without entropy = -383.42030992 energy(sigma->0) = -383.40277158 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.8440668E-02 (-0.3700034E-03) number of electron 183.9999967 magnetization augmentation part 6.1686798 magnetization Broyden mixing: rms(total) = 0.97290E-02 rms(broyden)= 0.97234E-02 rms(prec ) = 0.15114E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4936 3.9216 2.4618 1.9902 1.1296 1.1296 0.9506 0.9506 0.9186 0.7415 0.7415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16464.54199759 -Hartree energ DENC = -22790.48434413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60769970 PAW double counting = 19002.46689557 -18858.06454508 entropy T*S EENTRO = 0.02594282 eigenvalues EBANDS = -2164.73779513 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40244308 eV energy without entropy = -383.42838590 energy(sigma->0) = -383.41109068 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.1127750E-01 (-0.3894102E-03) number of electron 183.9999967 magnetization augmentation part 6.1677292 magnetization Broyden mixing: rms(total) = 0.90508E-02 rms(broyden)= 0.90422E-02 rms(prec ) = 0.11615E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5686 4.6544 2.4820 2.2376 1.1514 1.1514 1.2131 1.0284 1.0284 0.8543 0.7269 0.7269 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16464.54199759 -Hartree energ DENC = -22798.56597598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.67186470 PAW double counting = 18995.77093846 -18851.36801464 entropy T*S EENTRO = 0.02585416 eigenvalues EBANDS = -2156.73209047 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41372058 eV energy without entropy = -383.43957474 energy(sigma->0) = -383.42233864 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1094831E-01 (-0.2728716E-03) number of electron 183.9999967 magnetization augmentation part 6.1678694 magnetization Broyden mixing: rms(total) = 0.54212E-02 rms(broyden)= 0.54114E-02 rms(prec ) = 0.69743E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6071 5.0491 2.5113 2.5113 1.0013 1.0013 1.2375 1.2375 1.1912 1.1912 0.8784 0.7376 0.7376 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16464.54199759 -Hartree energ DENC = -22803.02004235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.67953131 PAW double counting = 18991.19382145 -18846.78917467 entropy T*S EENTRO = 0.02562381 eigenvalues EBANDS = -2152.29813163 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42466889 eV energy without entropy = -383.45029270 energy(sigma->0) = -383.43321016 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.8384218E-02 (-0.9499641E-04) number of electron 183.9999967 magnetization augmentation part 6.1678732 magnetization Broyden mixing: rms(total) = 0.41282E-02 rms(broyden)= 0.41256E-02 rms(prec ) = 0.50068E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6783 6.2051 2.8971 2.4527 1.4058 1.0588 1.0588 1.2214 1.2214 1.0112 1.0112 0.8130 0.7308 0.7308 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16464.54199759 -Hartree energ DENC = -22805.02914453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.67840738 PAW double counting = 18996.54396664 -18852.13908369 entropy T*S EENTRO = 0.02571116 eigenvalues EBANDS = -2150.29661326 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43305311 eV energy without entropy = -383.45876428 energy(sigma->0) = -383.44162350 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.3778251E-02 (-0.3902446E-04) number of electron 183.9999967 magnetization augmentation part 6.1677109 magnetization Broyden mixing: rms(total) = 0.24603E-02 rms(broyden)= 0.24574E-02 rms(prec ) = 0.31542E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6708 6.5392 2.9685 2.4131 1.6790 1.0987 1.0987 1.1840 1.1840 1.0008 1.0008 0.8837 0.8837 0.7283 0.7283 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16464.54199759 -Hartree energ DENC = -22806.22924862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.67760389 PAW double counting = 18996.37836314 -18851.97238609 entropy T*S EENTRO = 0.02564839 eigenvalues EBANDS = -2149.10051525 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43683136 eV energy without entropy = -383.46247975 energy(sigma->0) = -383.44538083 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.3193382E-02 (-0.2084786E-04) number of electron 183.9999967 magnetization augmentation part 6.1676652 magnetization Broyden mixing: rms(total) = 0.19518E-02 rms(broyden)= 0.19484E-02 rms(prec ) = 0.24621E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7496 7.1147 3.5480 2.4027 1.9998 1.1039 1.1039 1.2962 1.1783 1.1783 1.0374 1.0374 1.0160 0.7272 0.7272 0.7724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16464.54199759 -Hartree energ DENC = -22806.44153035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.67056792 PAW double counting = 18997.84666020 -18853.43979649 entropy T*S EENTRO = 0.02570560 eigenvalues EBANDS = -2148.88533481 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44002474 eV energy without entropy = -383.46573035 energy(sigma->0) = -383.44859328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.3412840E-02 (-0.2548758E-04) number of electron 183.9999967 magnetization augmentation part 6.1675047 magnetization Broyden mixing: rms(total) = 0.11198E-02 rms(broyden)= 0.11157E-02 rms(prec ) = 0.14117E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7683 7.6212 3.8057 2.3776 2.3776 1.0913 1.0913 1.3092 1.1072 1.1072 1.1397 1.1397 0.9366 0.9366 0.7311 0.7311 0.7896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16464.54199759 -Hartree energ DENC = -22806.68771578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.66481060 PAW double counting = 19000.83864538 -18856.43180350 entropy T*S EENTRO = 0.02563040 eigenvalues EBANDS = -2148.63670787 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44343759 eV energy without entropy = -383.46906798 energy(sigma->0) = -383.45198105 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.9782504E-03 (-0.5281467E-05) number of electron 183.9999967 magnetization augmentation part 6.1674867 magnetization Broyden mixing: rms(total) = 0.76125E-03 rms(broyden)= 0.76107E-03 rms(prec ) = 0.97264E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7694 7.7487 4.1552 2.4732 2.4732 1.5433 1.1279 1.1279 1.2043 1.2043 1.0241 1.0241 0.9670 0.9670 0.7288 0.7288 0.8595 0.7229 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16464.54199759 -Hartree energ DENC = -22806.72873578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.66248601 PAW double counting = 19000.47895266 -18856.07168332 entropy T*S EENTRO = 0.02562566 eigenvalues EBANDS = -2148.59476426 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44441584 eV energy without entropy = -383.47004150 energy(sigma->0) = -383.45295772 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 268 total energy-change (2. order) :-0.7285052E-03 (-0.3182143E-05) number of electron 183.9999967 magnetization augmentation part 6.1674741 magnetization Broyden mixing: rms(total) = 0.46868E-03 rms(broyden)= 0.46719E-03 rms(prec ) = 0.61889E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8006 8.0723 4.5967 2.5759 2.5759 1.5332 1.5332 1.1293 1.1293 1.1160 1.1160 0.9840 0.9840 1.0122 1.0122 0.7287 0.7287 0.7912 0.7912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16464.54199759 -Hartree energ DENC = -22806.71237486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.66102649 PAW double counting = 19000.14759103 -18855.74028881 entropy T*S EENTRO = 0.02563056 eigenvalues EBANDS = -2148.61043194 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44514434 eV energy without entropy = -383.47077490 energy(sigma->0) = -383.45368786 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3814845E-03 (-0.1143575E-05) number of electron 183.9999967 magnetization augmentation part 6.1674728 magnetization Broyden mixing: rms(total) = 0.38470E-03 rms(broyden)= 0.38461E-03 rms(prec ) = 0.47593E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8551 8.3384 5.1002 2.8451 2.5278 1.8717 1.8717 1.1093 1.1093 1.0754 1.0754 1.2202 1.0905 1.0905 0.7284 0.7284 0.9352 0.9352 0.8074 0.7864 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16464.54199759 -Hartree energ DENC = -22806.71594569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.66078960 PAW double counting = 18999.81618561 -18855.40889380 entropy T*S EENTRO = 0.02562135 eigenvalues EBANDS = -2148.60698608 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44552583 eV energy without entropy = -383.47114717 energy(sigma->0) = -383.45406628 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.2691765E-03 (-0.1477611E-05) number of electron 183.9999967 magnetization augmentation part 6.1674767 magnetization Broyden mixing: rms(total) = 0.15422E-03 rms(broyden)= 0.15383E-03 rms(prec ) = 0.21463E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8756 8.4618 5.6367 3.1430 2.4507 2.2045 1.5502 1.5502 1.1148 1.1148 1.0921 1.0921 1.1076 1.1076 0.7287 0.7287 0.9479 0.9479 0.9290 0.8265 0.7769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16464.54199759 -Hartree energ DENC = -22806.71619210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.66087409 PAW double counting = 18999.44067399 -18855.03343975 entropy T*S EENTRO = 0.02561005 eigenvalues EBANDS = -2148.60702446 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44579500 eV energy without entropy = -383.47140506 energy(sigma->0) = -383.45433169 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.8926315E-04 (-0.3351076E-06) number of electron 183.9999967 magnetization augmentation part 6.1674762 magnetization Broyden mixing: rms(total) = 0.15445E-03 rms(broyden)= 0.15429E-03 rms(prec ) = 0.18422E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8624 8.5379 5.7712 3.3265 2.4416 2.1620 1.6214 1.6214 1.1026 1.1026 1.0558 1.0558 1.1588 1.1588 1.1812 0.7285 0.7285 0.9328 0.9328 0.9444 0.7726 0.7726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16464.54199759 -Hartree energ DENC = -22806.71324912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.66098432 PAW double counting = 18999.35592421 -18854.94872733 entropy T*S EENTRO = 0.02560521 eigenvalues EBANDS = -2148.61012473 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44588427 eV energy without entropy = -383.47148947 energy(sigma->0) = -383.45441934 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3980599E-04 (-0.1323862E-06) number of electron 183.9999967 magnetization augmentation part 6.1674743 magnetization Broyden mixing: rms(total) = 0.81992E-04 rms(broyden)= 0.81952E-04 rms(prec ) = 0.10649E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9165 8.7360 6.2320 3.7434 2.4024 2.4024 1.7461 1.7461 1.1178 1.1178 1.3363 1.3363 1.0640 1.0640 1.1225 1.1225 0.7286 0.7286 0.9536 0.9536 0.8992 0.8227 0.7866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16464.54199759 -Hartree energ DENC = -22806.71126310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.66097850 PAW double counting = 18999.38225260 -18854.97504130 entropy T*S EENTRO = 0.02560636 eigenvalues EBANDS = -2148.61216031 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44592407 eV energy without entropy = -383.47153043 energy(sigma->0) = -383.45445952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.3339931E-04 (-0.1433092E-06) number of electron 183.9999967 magnetization augmentation part 6.1674710 magnetization Broyden mixing: rms(total) = 0.78721E-04 rms(broyden)= 0.78670E-04 rms(prec ) = 0.88627E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9103 8.8015 6.4142 3.8728 2.5313 2.5313 1.7540 1.7540 1.4378 1.4378 1.1118 1.1118 1.0681 1.0681 1.0840 1.0840 1.0779 0.9465 0.9465 0.7286 0.7286 0.8774 0.7846 0.7846 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16464.54199759 -Hartree energ DENC = -22806.71004087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.66099156 PAW double counting = 18999.43760162 -18855.03039586 entropy T*S EENTRO = 0.02560579 eigenvalues EBANDS = -2148.61342289 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44595747 eV energy without entropy = -383.47156326 energy(sigma->0) = -383.45449273 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.8377900E-05 (-0.4280966E-07) number of electron 183.9999967 magnetization augmentation part 6.1674710 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16464.54199759 -Hartree energ DENC = -22806.70998143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.66097145 PAW double counting = 18999.44930092 -18855.04210244 entropy T*S EENTRO = 0.02560467 eigenvalues EBANDS = -2148.61346221 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44596585 eV energy without entropy = -383.47157051 energy(sigma->0) = -383.45450074 -------------------------------------------------------------------------------------------------------- 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 -57.1040 2 -57.2099 3 -57.2111 4 -58.0720 5 -57.9426 6 -58.4108 7 -92.8331 8 -92.8782 9 -92.9369 10 -92.7488 11 -92.7230 12 -93.6289 13 -94.0416 14 -93.5404 15 -93.1921 16 -93.2853 17 -79.1777 18 -79.5651 19 -79.9011 20 -79.5346 21 -79.9462 22 -80.2646 23 -81.0803 24 -80.6972 25 -71.8572 26 -72.0829 27 -72.2414 28 -72.3535 29 -72.7924 30 -72.6177 31 -41.2691 32 -41.1789 33 -43.2639 34 -41.0198 35 -40.9751 36 -41.0378 37 -41.0629 38 -41.0659 39 -41.0811 40 -44.2122 41 -43.8215 42 -39.7326 43 -39.6408 44 -39.7912 45 -39.7838 46 -39.7017 47 -39.7340 48 -42.8110 49 -42.8417 50 -42.9454 51 -42.9696 52 -42.1784 53 -42.1225 54 -43.8091 55 -41.7577 56 -41.6996 57 -41.7920 58 -42.2207 59 -42.1947 60 -42.1748 61 -45.4021 62 -45.1271 63 -40.2672 64 -40.2485 65 -40.2332 66 -40.2018 67 -40.2128 68 -40.2252 69 -43.5340 70 -43.4843 71 -43.2882 72 -43.3065 E-fermi : -5.0904 XC(G=0): -1.0245 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.6261 2.00000 2 -25.0121 2.00000 3 -24.5910 2.00000 4 -24.3959 2.00000 5 -24.0918 2.00000 6 -23.8971 2.00000 7 -23.7984 2.00000 8 -23.3790 2.00000 9 -20.9639 2.00000 10 -20.7266 2.00000 11 -20.4220 2.00000 12 -20.2462 2.00000 13 -19.9760 2.00000 14 -19.4361 2.00000 15 -17.7084 2.00000 16 -17.2002 2.00000 17 -16.8307 2.00000 18 -16.7569 2.00000 19 -16.2140 2.00000 20 -15.9244 2.00000 21 -14.3787 2.00000 22 -13.9669 2.00000 23 -13.3781 2.00000 24 -13.2032 2.00000 25 -13.1432 2.00000 26 -12.7479 2.00000 27 -12.6884 2.00000 28 -12.6747 2.00000 29 -12.1927 2.00000 30 -12.0691 2.00000 31 -11.9330 2.00000 32 -11.7607 2.00000 33 -11.7169 2.00000 34 -11.4252 2.00000 35 -11.3324 2.00000 36 -11.2281 2.00000 37 -11.0755 2.00000 38 -10.6431 2.00000 39 -10.5111 2.00000 40 -10.3058 2.00000 41 -10.2891 2.00000 42 -10.1689 2.00000 43 -9.9964 2.00000 44 -9.8540 2.00000 45 -9.8143 2.00000 46 -9.7223 2.00000 47 -9.6419 2.00000 48 -9.5883 2.00000 49 -9.5496 2.00000 50 -9.4913 2.00000 51 -9.3127 2.00000 52 -9.2502 2.00000 53 -9.0968 2.00000 54 -9.0621 2.00000 55 -8.9354 2.00000 56 -8.9165 2.00000 57 -8.8866 2.00000 58 -8.7995 2.00000 59 -8.6468 2.00000 60 -8.6251 2.00000 61 -8.5161 2.00000 62 -8.4385 2.00000 63 -8.4113 2.00000 64 -8.3786 2.00000 65 -8.3554 2.00000 66 -8.1526 2.00000 67 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0.022789 0.079037 19.17314 6.50994 4.75609 0.022185 -0.005207 0.021108 10.79287 12.13267 8.98221 0.032597 0.046426 0.022947 8.73320 10.96931 7.73642 0.569270 0.023938 -0.085334 13.32152 12.39458 7.59442 0.038390 0.038341 0.016479 13.26958 12.73109 4.86159 0.056147 0.004686 -0.052419 16.01072 11.98155 5.77063 -0.111137 -0.149631 0.036578 17.34500 9.83124 4.81669 0.035116 -0.133900 -0.089940 16.87785 14.43456 5.64414 0.015777 -0.098783 -0.035649 19.32144 15.11052 4.75717 0.084891 -0.037430 0.029293 6.64757 9.49733 8.86036 -0.005707 0.017269 -0.006371 6.48176 8.56645 6.07532 0.059376 -0.028213 -0.006092 4.46330 10.10942 10.77600 0.045347 -0.000452 0.042496 17.53667 7.02980 4.39038 0.003730 -0.002163 0.011105 20.40538 7.43095 3.98692 -0.027335 -0.020150 -0.034341 15.51757 5.02864 3.42367 0.027811 -0.005086 -0.101740 10.77495 10.82078 5.39449 -0.056412 -0.015919 -0.004360 10.61208 12.50612 5.92180 -0.042520 0.044355 -0.000531 11.68914 12.49734 8.82624 -0.011315 -0.011645 0.021778 10.70385 8.52365 7.61553 -0.016248 0.010188 -0.006545 10.48958 9.01615 9.31230 -0.014473 0.006481 -0.017889 12.05092 9.27370 8.50934 -0.059124 0.008507 0.000014 14.81333 10.13296 5.85952 -0.093291 -0.115408 -0.010273 13.40342 9.54513 4.95681 -0.022851 0.070620 -0.049091 13.47026 9.32764 6.70469 -0.032457 0.028145 0.079089 14.25198 12.66114 7.68193 0.006775 -0.075999 -0.008733 14.20341 12.70062 4.58944 0.000316 -0.084194 0.003376 7.18503 11.94708 9.55523 -0.022192 0.001856 -0.010693 6.36596 11.62399 7.27312 -0.009080 0.011525 0.016917 5.77939 7.86969 10.68609 0.007219 -0.014518 0.011024 6.92431 9.91573 11.46160 0.008089 0.005086 0.015075 7.96173 7.41062 7.82088 0.001515 -0.003652 -0.008678 5.53488 7.25439 8.13244 0.005084 -0.003065 -0.001177 7.29311 8.86151 5.53715 -0.018951 0.003006 0.016189 5.64431 9.03845 5.74550 -0.025174 0.020547 -0.007877 4.44014 11.10191 10.99856 0.000427 0.002714 -0.004890 3.62424 9.83279 10.27230 -0.018207 -0.003842 -0.014254 19.74172 12.00728 5.50687 0.082447 -0.021193 0.091552 18.66726 12.34190 4.16529 -0.023549 0.035941 -0.082562 16.18868 12.95436 5.69790 -0.120434 0.072713 -0.017508 18.63423 9.88663 7.62952 0.066732 -0.036792 0.005861 16.88065 9.74062 7.82585 -0.038829 0.005478 -0.004823 17.70277 11.24020 8.30779 -0.001155 0.028155 0.018796 18.84529 15.48811 7.85530 0.039094 -0.000282 0.012400 20.07931 14.20335 7.73613 0.035125 0.027776 0.068031 18.43214 13.81848 8.28570 0.023383 0.009945 -0.078902 16.51691 15.33059 5.59430 0.064368 0.093958 -0.013464 19.84685 15.82715 5.13966 0.085984 0.103789 -0.005272 15.73956 8.54482 3.31416 -0.055068 0.012701 -0.005444 18.03885 8.89914 2.57921 0.035064 0.024995 -0.014801 16.82531 4.87577 5.64552 0.007059 0.018296 -0.015806 15.12220 6.64717 5.37688 -0.014982 0.014121 -0.004989 19.45556 6.62725 6.21776 0.005497 0.004257 0.008471 19.28798 5.08148 4.33182 -0.026161 0.022198 -0.009176 20.80903 8.24268 4.44236 0.030691 0.036096 0.015917 20.49507 7.48927 2.97607 0.000300 0.002853 0.010676 14.84241 5.48351 2.81192 0.020344 -0.016425 0.028060 16.03696 4.31304 2.91777 -0.026408 0.041752 0.037469 ----------------------------------------------------------------------------------- total drift: 0.008594 0.010619 -0.025963 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4459658484 eV energy without entropy= -383.4715705149 energy(sigma->0) = -383.45450074 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.502 0.013 2.188 2 0.672 1.503 0.017 2.192 3 0.673 1.507 0.017 2.197 4 0.672 1.496 0.013 2.181 5 0.672 1.508 0.017 2.197 6 0.671 1.506 0.017 2.194 7 0.667 0.956 0.330 1.953 8 0.673 0.962 0.317 1.952 9 0.674 0.971 0.281 1.925 10 0.679 0.982 0.236 1.897 11 0.679 0.980 0.237 1.895 12 0.664 0.964 0.341 1.970 13 0.673 0.959 0.317 1.949 14 0.671 0.963 0.275 1.909 15 0.678 0.981 0.236 1.896 16 0.679 0.979 0.238 1.897 17 1.245 2.946 0.011 4.202 18 1.233 2.981 0.004 4.219 19 1.244 2.946 0.010 4.199 20 1.247 2.941 0.011 4.199 21 1.245 2.957 0.010 4.212 22 1.230 2.988 0.004 4.221 23 1.236 2.971 0.009 4.216 24 1.246 2.946 0.011 4.202 25 0.975 2.190 0.006 3.171 26 0.961 2.241 0.014 3.216 27 0.964 2.233 0.014 3.210 28 0.974 2.194 0.006 3.175 29 0.960 2.244 0.014 3.217 30 0.963 2.235 0.014 3.212 31 0.160 0.002 0.000 0.162 32 0.159 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 0.163 0.002 0.000 0.166 38 0.162 0.002 0.000 0.164 39 0.162 0.002 0.000 0.165 40 0.154 0.006 0.000 0.160 41 0.154 0.006 0.000 0.160 42 0.152 0.001 0.000 0.152 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 0.161 0.004 0.000 0.166 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.160 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.144 0.006 0.000 0.151 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 0.164 60 0.161 0.002 0.000 0.163 61 0.153 0.006 0.000 0.159 62 0.155 0.006 0.000 0.162 63 0.152 0.001 0.000 0.153 64 0.153 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 0.152 68 0.152 0.001 0.000 0.152 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.160 0.004 0.000 0.165 72 0.160 0.004 0.000 0.165 -------------------------------------------------- tot 33.09 55.84 3.05 91.97 total amount of memory used by VASP MPI-rank0 1508455. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7977. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 306.582 User time (sec): 301.361 System time (sec): 5.222 Elapsed time (sec): 306.624 Maximum memory used (kb): 2875424. Average memory used (kb): N/A Minor page faults: 235055 Major page faults: 0 Voluntary context switches: 3847