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 03:35:23 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- 31 1.10 32 1.11 8 1.86 7 1.87 2 0.365 0.465 0.557- 36 1.10 35 1.10 34 1.10 7 1.87 3 0.458 0.502 0.393- 37 1.09 39 1.10 38 1.10 8 1.87 4 0.624 0.617 0.351- 52 1.10 53 1.10 13 1.87 12 1.87 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 60 1.10 58 1.10 13 1.87 7 0.346 0.550 0.523- 18 1.65 17 1.66 1 1.87 2 1.87 8 0.431 0.585 0.408- 20 1.66 19 1.69 1 1.86 3 1.87 9 0.241 0.553 0.557- 43 1.49 42 1.49 18 1.64 25 1.74 10 0.199 0.466 0.698- 45 1.49 44 1.49 27 1.73 25 1.75 11 0.222 0.407 0.516- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.580 0.555 0.389- 22 1.64 21 1.66 5 1.86 4 1.87 13 0.617 0.705 0.388- 24 1.66 23 1.68 4 1.87 6 1.87 14 0.572 0.430 0.250- 64 1.49 63 1.49 22 1.64 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 0.326 0.317- 67 1.49 68 1.49 29 1.72 28 1.76 17 0.360 0.606 0.599- 33 0.98 7 1.66 18 0.291 0.548 0.516- 9 1.64 7 1.65 19 0.444 0.620 0.506- 40 0.97 8 1.69 20 0.443 0.637 0.325- 41 0.97 8 1.66 21 0.533 0.599 0.384- 54 1.00 12 1.66 22 0.578 0.491 0.321- 12 1.64 14 1.64 23 0.562 0.722 0.376- 61 0.97 13 1.68 24 0.644 0.755 0.317- 62 0.97 13 1.66 25 0.222 0.475 0.591- 9 1.74 10 1.75 11 1.76 26 0.216 0.428 0.405- 48 1.02 49 1.02 11 1.72 27 0.149 0.505 0.718- 50 1.02 51 1.02 10 1.73 28 0.585 0.351 0.292- 14 1.73 16 1.76 15 1.76 29 0.680 0.372 0.266- 70 1.02 69 1.02 16 1.72 30 0.517 0.251 0.228- 72 1.02 71 1.02 15 1.72 31 0.359 0.541 0.359- 1 1.10 32 0.354 0.625 0.395- 1 1.11 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 0.463 0.567- 2 1.10 37 0.494 0.508 0.391- 3 1.09 38 0.448 0.477 0.330- 3 1.10 39 0.450 0.466 0.447- 3 1.10 40 0.475 0.634 0.512- 19 0.97 41 0.474 0.636 0.307- 20 0.97 42 0.239 0.597 0.637- 9 1.49 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 0.370 0.521- 11 1.49 47 0.184 0.362 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 0.491 0.685- 27 1.02 52 0.658 0.600 0.368- 4 1.10 53 0.622 0.617 0.278- 4 1.10 54 0.539 0.648 0.380- 21 1.00 55 0.621 0.495 0.508- 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 0.775 0.524- 6 1.10 59 0.669 0.710 0.515- 6 1.10 60 0.614 0.691 0.553- 6 1.10 61 0.550 0.767 0.373- 23 0.97 62 0.661 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 0.333 0.358- 15 1.49 67 0.649 0.332 0.415- 16 1.49 68 0.643 0.254 0.289- 16 1.49 69 0.694 0.412 0.296- 29 1.02 70 0.683 0.375 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) 0.369082420 0.576604130 0.412001160 0.365367350 0.464562150 0.557098070 0.457922460 0.501578270 0.392936370 0.623692210 0.616631880 0.351161110 0.589548680 0.521963490 0.503616140 0.633681090 0.721838730 0.505441230 0.346227180 0.549867430 0.522591990 0.430632720 0.585032690 0.407665160 0.241013610 0.552817580 0.556685430 0.199151810 0.466335810 0.698088330 0.222071670 0.406988110 0.515532420 0.580399630 0.555341820 0.389156170 0.616830980 0.705227610 0.387585680 0.572251270 0.429781970 0.249597950 0.541065910 0.294741240 0.315291260 0.639207990 0.325575840 0.316984830 0.359748840 0.606493620 0.598718790 0.291392080 0.548292450 0.515508360 0.444013430 0.620494460 0.506261040 0.442513240 0.637366800 0.324686960 0.533306060 0.598947450 0.384297200 0.578451510 0.491131750 0.321215150 0.562098970 0.721511420 0.376433370 0.643603070 0.755183930 0.317299490 0.221574880 0.474679670 0.590691690 0.216005370 0.428111220 0.405071840 0.148691330 0.505233670 0.718438340 0.584639240 0.351362320 0.292301470 0.680249320 0.371676650 0.265761830 0.517279250 0.251494380 0.228125750 0.359450730 0.540727300 0.359481340 0.353841390 0.625234980 0.394690310 0.389597470 0.624809630 0.588460200 0.356763950 0.425997700 0.507695770 0.349652080 0.450704780 0.620741140 0.401669870 0.463423370 0.567164450 0.494072460 0.508217060 0.390587200 0.447804160 0.477444900 0.330273220 0.450213140 0.466405740 0.447044220 0.474962730 0.633740670 0.512487690 0.473570510 0.636102000 0.306631500 0.239479280 0.597037700 0.636923430 0.212214640 0.580900590 0.484926290 0.192514660 0.393268410 0.712437000 0.230696170 0.495543120 0.764162250 0.265327030 0.370312360 0.521412710 0.184443210 0.362444800 0.542184750 0.243012870 0.442826320 0.369159770 0.188032160 0.451670520 0.383033730 0.147905700 0.554858040 0.733262800 0.120684260 0.491453070 0.684805490 0.657656540 0.599936170 0.367706460 0.621718730 0.617130100 0.277673800 0.539147060 0.648048310 0.379778580 0.621190830 0.494566290 0.508443500 0.562830360 0.487033550 0.522207480 0.590059130 0.562158310 0.553558790 0.628185850 0.774589870 0.523525000 0.669197390 0.710302970 0.515097360 0.614442990 0.691110550 0.552716720 0.550252790 0.766607340 0.373076050 0.661343370 0.790878470 0.342827550 0.524690860 0.427217890 0.220615280 0.601368500 0.445026100 0.171690440 0.560947720 0.243862070 0.376424530 0.504184370 0.332542430 0.358487150 0.648576700 0.331550560 0.414506220 0.643073230 0.254130490 0.288815260 0.693685010 0.412364480 0.296173940 0.683265180 0.374627140 0.198452320 0.494860520 0.274408990 0.187462650 0.534623170 0.215852600 0.194502690 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) 0.36908242 0.57660413 0.41200116 0.36536735 0.46456215 0.55709807 0.45792246 0.50157827 0.39293637 0.62369221 0.61663188 0.35116111 0.58954868 0.52196349 0.50361614 0.63368109 0.72183873 0.50544123 0.34622718 0.54986743 0.52259199 0.43063272 0.58503269 0.40766516 0.24101361 0.55281758 0.55668543 0.19915181 0.46633581 0.69808833 0.22207167 0.40698811 0.51553242 0.58039963 0.55534182 0.38915617 0.61683098 0.70522761 0.38758568 0.57225127 0.42978197 0.24959795 0.54106591 0.29474124 0.31529126 0.63920799 0.32557584 0.31698483 0.35974884 0.60649362 0.59871879 0.29139208 0.54829245 0.51550836 0.44401343 0.62049446 0.50626104 0.44251324 0.63736680 0.32468696 0.53330606 0.59894745 0.38429720 0.57845151 0.49113175 0.32121515 0.56209897 0.72151142 0.37643337 0.64360307 0.75518393 0.31729949 0.22157488 0.47467967 0.59069169 0.21600537 0.42811122 0.40507184 0.14869133 0.50523367 0.71843834 0.58463924 0.35136232 0.29230147 0.68024932 0.37167665 0.26576183 0.51727925 0.25149438 0.22812575 0.35945073 0.54072730 0.35948134 0.35384139 0.62523498 0.39469031 0.38959747 0.62480963 0.58846020 0.35676395 0.42599770 0.50769577 0.34965208 0.45070478 0.62074114 0.40166987 0.46342337 0.56716445 0.49407246 0.50821706 0.39058720 0.44780416 0.47744490 0.33027322 0.45021314 0.46640574 0.44704422 0.47496273 0.63374067 0.51248769 0.47357051 0.63610200 0.30663150 0.23947928 0.59703770 0.63692343 0.21221464 0.58090059 0.48492629 0.19251466 0.39326841 0.71243700 0.23069617 0.49554312 0.76416225 0.26532703 0.37031236 0.52141271 0.18444321 0.36244480 0.54218475 0.24301287 0.44282632 0.36915977 0.18803216 0.45167052 0.38303373 0.14790570 0.55485804 0.73326280 0.12068426 0.49145307 0.68480549 0.65765654 0.59993617 0.36770646 0.62171873 0.61713010 0.27767380 0.53914706 0.64804831 0.37977858 0.62119083 0.49456629 0.50844350 0.56283036 0.48703355 0.52220748 0.59005913 0.56215831 0.55355879 0.62818585 0.77458987 0.52352500 0.66919739 0.71030297 0.51509736 0.61444299 0.69111055 0.55271672 0.55025279 0.76660734 0.37307605 0.66134337 0.79087847 0.34282755 0.52469086 0.42721789 0.22061528 0.60136850 0.44502610 0.17169044 0.56094772 0.24386207 0.37642453 0.50418437 0.33254243 0.35848715 0.64857670 0.33155056 0.41450622 0.64307323 0.25413049 0.28881526 0.69368501 0.41236448 0.29617394 0.68326518 0.37462714 0.19845232 0.49486052 0.27440899 0.18746265 0.53462317 0.21585260 0.19450269 position of ions in cartesian coordinates (Angst): 11.07247260 11.53208260 6.18001740 10.96102050 9.29124300 8.35647105 13.73767380 10.03156540 5.89404555 18.71076630 12.33263760 5.26741665 17.68646040 10.43926980 7.55424210 19.01043270 14.43677460 7.58161845 10.38681540 10.99734860 7.83887985 12.91898160 11.70065380 6.11497740 7.23040830 11.05635160 8.35028145 5.97455430 9.32671620 10.47132495 6.66215010 8.13976220 7.73298630 17.41198890 11.10683640 5.83734255 18.50492940 14.10455220 5.81378520 17.16753810 8.59563940 3.74396925 16.23197730 5.89482480 4.72936890 19.17623970 6.51151680 4.75477245 10.79246520 12.12987240 8.98078185 8.74176240 10.96584900 7.73262540 13.32040290 12.40988920 7.59391560 13.27539720 12.74733600 4.87030440 15.99918180 11.97894900 5.76445800 17.35354530 9.82263500 4.81822725 16.86296910 14.43022840 5.64650055 19.30809210 15.10367860 4.75949235 6.64724640 9.49359340 8.86037535 6.48016110 8.56222440 6.07607760 4.46073990 10.10467340 10.77657510 17.53917720 7.02724640 4.38452205 20.40747960 7.43353300 3.98642745 15.51837750 5.02988760 3.42188625 10.78352190 10.81454600 5.39222010 10.61524170 12.50469960 5.92035465 11.68792410 12.49619260 8.82690300 10.70291850 8.51995400 7.61543655 10.48956240 9.01409560 9.31111710 12.05009610 9.26846740 8.50746675 14.82217380 10.16434120 5.85880800 13.43412480 9.54889800 4.95409830 13.50639420 9.32811480 6.70566330 14.24888190 12.67481340 7.68731535 14.20711530 12.72204000 4.59947250 7.18437840 11.94075400 9.55385145 6.36643920 11.61801180 7.27389435 5.77543980 7.86536820 10.68655500 6.92088510 9.91086240 11.46243375 7.95981090 7.40624720 7.82119065 5.53329630 7.24889600 8.13277125 7.29038610 8.85652640 5.53739655 5.64096480 9.03341040 5.74550595 4.43717100 11.09716080 10.99894200 3.62052780 9.82906140 10.27208235 19.72969620 11.99872340 5.51559690 18.65156190 12.34260200 4.16510700 16.17441180 12.96096620 5.69667870 18.63572490 9.89132580 7.62665250 16.88491080 9.74067100 7.83311220 17.70177390 11.24316620 8.30338185 18.84557550 15.49179740 7.85287500 20.07592170 14.20605940 7.72646040 18.43328970 13.82221100 8.29075080 16.50758370 15.33214680 5.59614075 19.84030110 15.81756940 5.14241325 15.74072580 8.54435780 3.30922920 18.04105500 8.90052200 2.57535660 16.82843160 4.87724140 5.64636795 15.12553110 6.65084860 5.37730725 19.45730100 6.63101120 6.21759330 19.29219690 5.08260980 4.33222890 20.81055030 8.24728960 4.44260910 20.49795540 7.49254280 2.97678480 14.84581560 5.48817980 2.81193975 16.03869510 4.31705200 2.91754035 -------------------------------------------------------------------------------------------------------- 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 1508462. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7984. 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 2394 Maximum index for augmentation-charges 4252 (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) : 0.1629961E+04 (-0.4227667E+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 = 16473.31162571 -Hartree energ DENC = -21988.23390141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.39222504 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02201349 eigenvalues EBANDS = -925.38047899 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1629.96143603 eV energy without entropy = 1629.93942254 energy(sigma->0) = 1629.95409820 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1326549E+04 (-0.1248082E+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 = 16473.31162571 -Hartree energ DENC = -21988.23390141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.39222504 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.07016536 eigenvalues EBANDS = -2251.83738196 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 303.41235421 eV energy without entropy = 303.48251958 energy(sigma->0) = 303.43574267 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.6586971E+03 (-0.6516997E+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 = 16473.31162571 -Hartree energ DENC = -21988.23390141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.39222504 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02045225 eigenvalues EBANDS = -2910.62514191 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.28478813 eV energy without entropy = -355.30524037 energy(sigma->0) = -355.29160554 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.7773212E+02 (-0.7744824E+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 = 16473.31162571 -Hartree energ DENC = -21988.23390141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.39222504 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03355275 eigenvalues EBANDS = -2988.37035791 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.01690362 eV energy without entropy = -433.05045637 energy(sigma->0) = -433.02808787 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1766810E+01 (-0.1763562E+01) number of electron 183.9999997 magnetization augmentation part 8.2896033 magnetization Broyden mixing: rms(total) = 0.42600E+01 rms(broyden)= 0.42575E+01 rms(prec ) = 0.44193E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16473.31162571 -Hartree energ DENC = -21988.23390141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.39222504 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03384693 eigenvalues EBANDS = -2990.13746187 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.78371341 eV energy without entropy = -434.81756034 energy(sigma->0) = -434.79499572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4580660E+02 (-0.1478605E+02) number of electron 183.9999997 magnetization augmentation part 6.4141304 magnetization Broyden mixing: rms(total) = 0.20787E+01 rms(broyden)= 0.20779E+01 rms(prec ) = 0.21165E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1556 1.1556 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16473.31162571 -Hartree energ DENC = -22412.90396468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.60709050 PAW double counting = 10133.47627500 -9987.98849391 entropy T*S EENTRO = 0.04249719 eigenvalues EBANDS = -2539.76384470 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.97710929 eV energy without entropy = -389.01960647 energy(sigma->0) = -388.99127502 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.3501209E+01 (-0.1250890E+01) number of electron 183.9999997 magnetization augmentation part 6.1161066 magnetization Broyden mixing: rms(total) = 0.10350E+01 rms(broyden)= 0.10348E+01 rms(prec ) = 0.10598E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2941 1.2941 1.2941 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16473.31162571 -Hartree energ DENC = -22554.62874323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.84522347 PAW double counting = 15076.00792082 -14931.27662827 entropy T*S EENTRO = 0.04567292 eigenvalues EBANDS = -2402.02267709 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.47590007 eV energy without entropy = -385.52157299 energy(sigma->0) = -385.49112437 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1434522E+01 (-0.1923553E+00) number of electron 183.9999997 magnetization augmentation part 6.2143258 magnetization Broyden mixing: rms(total) = 0.41891E+00 rms(broyden)= 0.41885E+00 rms(prec ) = 0.43794E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4876 2.2987 1.0820 1.0820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16473.31162571 -Hartree energ DENC = -22626.89003778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.80134239 PAW double counting = 17304.73933139 -17160.22552210 entropy T*S EENTRO = 0.04297715 eigenvalues EBANDS = -2332.06280000 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.04137763 eV energy without entropy = -384.08435479 energy(sigma->0) = -384.05570335 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5376844E+00 (-0.1101314E+00) number of electron 183.9999995 magnetization augmentation part 6.1818546 magnetization Broyden mixing: rms(total) = 0.11969E+00 rms(broyden)= 0.11947E+00 rms(prec ) = 0.13965E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3104 2.3223 1.0630 1.0630 0.7932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16473.31162571 -Hartree energ DENC = -22711.65327482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.05917745 PAW double counting = 18995.19103417 -18850.99388838 entropy T*S EENTRO = 0.03504747 eigenvalues EBANDS = -2250.69512044 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50369323 eV energy without entropy = -383.53874070 energy(sigma->0) = -383.51537572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.6552129E-01 (-0.1968962E-01) number of electron 183.9999996 magnetization augmentation part 6.1758730 magnetization Broyden mixing: rms(total) = 0.93021E-01 rms(broyden)= 0.92882E-01 rms(prec ) = 0.11003E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1930 2.2930 1.2002 0.9164 0.9164 0.6389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16473.31162571 -Hartree energ DENC = -22726.39691882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.44341496 PAW double counting = 19049.00402763 -18904.77662185 entropy T*S EENTRO = 0.04394678 eigenvalues EBANDS = -2236.30935196 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43817194 eV energy without entropy = -383.48211872 energy(sigma->0) = -383.45282087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.1808109E-01 (-0.2220110E-01) number of electron 183.9999996 magnetization augmentation part 6.1712127 magnetization Broyden mixing: rms(total) = 0.74042E-01 rms(broyden)= 0.73819E-01 rms(prec ) = 0.89664E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1784 2.1953 1.6805 1.0628 1.0628 0.5345 0.5345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16473.31162571 -Hartree energ DENC = -22736.29890370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.61179197 PAW double counting = 19040.22154509 -18895.95494550 entropy T*S EENTRO = 0.04333509 eigenvalues EBANDS = -2226.59624510 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42009085 eV energy without entropy = -383.46342594 energy(sigma->0) = -383.43453588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.2804328E-01 (-0.2489691E-02) number of electron 183.9999996 magnetization augmentation part 6.1711899 magnetization Broyden mixing: rms(total) = 0.50445E-01 rms(broyden)= 0.50380E-01 rms(prec ) = 0.65322E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2681 2.2904 2.2904 1.1352 1.1352 0.9818 0.5219 0.5219 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16473.31162571 -Hartree energ DENC = -22750.95745543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.85744193 PAW double counting = 19030.00028764 -18885.67988422 entropy T*S EENTRO = 0.04381221 eigenvalues EBANDS = -2212.20958100 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39204757 eV energy without entropy = -383.43585977 energy(sigma->0) = -383.40665164 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.1323852E-01 (-0.1179849E-01) number of electron 183.9999996 magnetization augmentation part 6.1708852 magnetization Broyden mixing: rms(total) = 0.48971E-01 rms(broyden)= 0.48894E-01 rms(prec ) = 0.58562E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2511 2.5097 2.5097 1.0950 1.0950 0.9028 0.9028 0.4970 0.4970 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16473.31162571 -Hartree energ DENC = -22772.00312266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21472226 PAW double counting = 19021.23521556 -18876.86151330 entropy T*S EENTRO = 0.04098088 eigenvalues EBANDS = -2191.55842309 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37880904 eV energy without entropy = -383.41978992 energy(sigma->0) = -383.39246934 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.4227084E-02 (-0.3704448E-02) number of electron 183.9999996 magnetization augmentation part 6.1676247 magnetization Broyden mixing: rms(total) = 0.38404E-01 rms(broyden)= 0.38256E-01 rms(prec ) = 0.45796E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2410 2.6724 2.6724 1.1241 1.1241 1.0055 0.7487 0.7487 0.5363 0.5363 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16473.31162571 -Hartree energ DENC = -22782.73946955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38301056 PAW double counting = 19014.52829560 -18870.14109315 entropy T*S EENTRO = 0.04097602 eigenvalues EBANDS = -2180.99963275 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37458196 eV energy without entropy = -383.41555798 energy(sigma->0) = -383.38824063 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.1951732E-03 (-0.1578789E-02) number of electron 183.9999996 magnetization augmentation part 6.1671051 magnetization Broyden mixing: rms(total) = 0.25225E-01 rms(broyden)= 0.25172E-01 rms(prec ) = 0.31965E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2434 3.1260 2.5563 1.1070 1.1070 1.1021 0.7776 0.7776 0.8279 0.5264 0.5264 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16473.31162571 -Hartree energ DENC = -22791.12101051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.46569085 PAW double counting = 18993.65926241 -18849.25447649 entropy T*S EENTRO = 0.04702501 eigenvalues EBANDS = -2172.72420936 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37438679 eV energy without entropy = -383.42141179 energy(sigma->0) = -383.39006179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.4644119E-02 (-0.1500063E-02) number of electron 183.9999996 magnetization augmentation part 6.1665140 magnetization Broyden mixing: rms(total) = 0.25622E-01 rms(broyden)= 0.25507E-01 rms(prec ) = 0.30240E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2181 3.4063 2.4933 1.2160 1.1296 1.1296 0.8472 0.8472 0.5526 0.5526 0.6123 0.6123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16473.31162571 -Hartree energ DENC = -22798.44109796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.54499702 PAW double counting = 18982.25774358 -18837.84638361 entropy T*S EENTRO = 0.04705840 eigenvalues EBANDS = -2165.49467966 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37903091 eV energy without entropy = -383.42608931 energy(sigma->0) = -383.39471704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.4167288E-02 (-0.8820758E-03) number of electron 183.9999996 magnetization augmentation part 6.1665382 magnetization Broyden mixing: rms(total) = 0.16553E-01 rms(broyden)= 0.16459E-01 rms(prec ) = 0.20695E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2363 3.6076 2.4799 0.9468 0.9468 1.1863 1.1863 1.1681 0.8905 0.8905 0.5392 0.5392 0.4538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16473.31162571 -Hartree energ DENC = -22802.74259180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.57995365 PAW double counting = 18978.88070804 -18834.46668166 entropy T*S EENTRO = 0.05087964 eigenvalues EBANDS = -2161.23879737 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38319819 eV energy without entropy = -383.43407783 energy(sigma->0) = -383.40015807 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7797234E-02 (-0.3231051E-03) number of electron 183.9999996 magnetization augmentation part 6.1665168 magnetization Broyden mixing: rms(total) = 0.15893E-01 rms(broyden)= 0.15848E-01 rms(prec ) = 0.19853E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2115 3.6916 2.4759 1.5071 0.9980 0.9980 1.1215 1.1215 0.8906 0.8906 0.5403 0.5403 0.4871 0.4871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16473.31162571 -Hartree energ DENC = -22808.21846033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.61431386 PAW double counting = 18976.21230549 -18831.79910499 entropy T*S EENTRO = 0.05521523 eigenvalues EBANDS = -2155.80859601 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39099543 eV energy without entropy = -383.44621066 energy(sigma->0) = -383.40940051 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.4366108E-02 (-0.3883692E-03) number of electron 183.9999996 magnetization augmentation part 6.1652720 magnetization Broyden mixing: rms(total) = 0.91140E-02 rms(broyden)= 0.90902E-02 rms(prec ) = 0.12347E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2690 3.9832 2.5246 1.6233 1.6233 1.1425 1.1425 0.9560 0.9560 0.8470 0.8470 0.5406 0.5406 0.5201 0.5201 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16473.31162571 -Hartree energ DENC = -22811.14965743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.62844182 PAW double counting = 18976.28467193 -18831.87346969 entropy T*S EENTRO = 0.05614580 eigenvalues EBANDS = -2152.89482527 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39536154 eV energy without entropy = -383.45150733 energy(sigma->0) = -383.41407680 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.8399572E-02 (-0.8077648E-03) number of electron 183.9999996 magnetization augmentation part 6.1650720 magnetization Broyden mixing: rms(total) = 0.16538E-01 rms(broyden)= 0.16499E-01 rms(prec ) = 0.18096E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2530 4.5039 2.4118 2.1058 1.2732 1.0945 1.0945 0.9117 0.9117 0.6651 0.6651 0.7998 0.5432 0.5432 0.6845 0.5876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16473.31162571 -Hartree energ DENC = -22815.21363154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.63255615 PAW double counting = 18974.09401625 -18829.68014097 entropy T*S EENTRO = 0.05592970 eigenvalues EBANDS = -2148.84582201 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40376111 eV energy without entropy = -383.45969081 energy(sigma->0) = -383.42240434 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.9075540E-03 (-0.2162277E-03) number of electron 183.9999996 magnetization augmentation part 6.1646464 magnetization Broyden mixing: rms(total) = 0.12918E-01 rms(broyden)= 0.12891E-01 rms(prec ) = 0.14270E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3002 5.1797 2.4549 2.4549 1.3272 1.1219 1.1219 0.9251 0.9251 0.7615 0.7615 0.8838 0.8838 0.5411 0.5411 0.4596 0.4596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16473.31162571 -Hartree energ DENC = -22816.34588517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.64587048 PAW double counting = 18974.74906332 -18830.33542127 entropy T*S EENTRO = 0.05530486 eigenvalues EBANDS = -2147.72693219 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40466866 eV energy without entropy = -383.45997353 energy(sigma->0) = -383.42310362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.4175492E-02 (-0.7193894E-04) number of electron 183.9999996 magnetization augmentation part 6.1645496 magnetization Broyden mixing: rms(total) = 0.11304E-01 rms(broyden)= 0.11300E-01 rms(prec ) = 0.12736E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3462 5.9478 2.7877 2.4356 1.3462 0.8932 0.8932 0.9097 0.9097 1.0398 1.0398 0.9508 0.9508 0.5410 0.5410 0.6817 0.5082 0.5082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16473.31162571 -Hartree energ DENC = -22818.12463488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.64947428 PAW double counting = 18974.11388582 -18829.69912188 entropy T*S EENTRO = 0.05516574 eigenvalues EBANDS = -2145.95694454 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40884415 eV energy without entropy = -383.46400989 energy(sigma->0) = -383.42723273 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) :-0.3495052E-02 (-0.5794267E-04) number of electron 183.9999996 magnetization augmentation part 6.1646449 magnetization Broyden mixing: rms(total) = 0.40474E-02 rms(broyden)= 0.39710E-02 rms(prec ) = 0.46856E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3781 6.3796 3.0311 2.4485 1.3987 1.2920 1.2920 0.8371 0.8371 1.0075 1.0075 0.9187 0.9187 0.6749 0.6749 0.5422 0.5422 0.5014 0.5014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16473.31162571 -Hartree energ DENC = -22818.98845729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.64387062 PAW double counting = 18973.59029344 -18829.17523353 entropy T*S EENTRO = 0.05581044 eigenvalues EBANDS = -2145.09195420 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41233921 eV energy without entropy = -383.46814964 energy(sigma->0) = -383.43094268 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.4060179E-02 (-0.3920359E-04) number of electron 183.9999996 magnetization augmentation part 6.1651363 magnetization Broyden mixing: rms(total) = 0.40986E-02 rms(broyden)= 0.40896E-02 rms(prec ) = 0.46461E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4092 6.6722 3.2759 2.4552 1.5675 1.5675 1.1886 1.1886 0.8499 0.8499 0.9222 0.9222 0.9475 0.8237 0.8237 0.5410 0.5410 0.6209 0.5091 0.5091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16473.31162571 -Hartree energ DENC = -22819.33144870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.62988054 PAW double counting = 18974.28876796 -18829.87212964 entropy T*S EENTRO = 0.05556409 eigenvalues EBANDS = -2144.74036495 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41639939 eV energy without entropy = -383.47196348 energy(sigma->0) = -383.43492075 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.2228805E-02 (-0.1656183E-04) number of electron 183.9999996 magnetization augmentation part 6.1652064 magnetization Broyden mixing: rms(total) = 0.29257E-02 rms(broyden)= 0.29243E-02 rms(prec ) = 0.33026E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4242 7.2655 3.4515 2.2979 1.5756 1.5756 1.1861 1.1861 0.8608 0.8608 1.1350 0.9229 0.9229 0.8307 0.8307 0.7417 0.7417 0.5413 0.5413 0.5074 0.5074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16473.31162571 -Hartree energ DENC = -22819.62273680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.62624802 PAW double counting = 18975.95541492 -18831.53819473 entropy T*S EENTRO = 0.05575325 eigenvalues EBANDS = -2144.44844416 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41862819 eV energy without entropy = -383.47438144 energy(sigma->0) = -383.43721261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1208827E-02 (-0.1414025E-04) number of electron 183.9999996 magnetization augmentation part 6.1650801 magnetization Broyden mixing: rms(total) = 0.25293E-02 rms(broyden)= 0.25244E-02 rms(prec ) = 0.28730E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4947 7.6190 3.8794 2.4077 2.4077 1.3947 1.3947 1.2305 1.2305 0.8577 0.8577 0.8910 0.8910 0.9912 0.9912 0.8088 0.8088 0.5412 0.5412 0.6281 0.5078 0.5078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16473.31162571 -Hartree energ DENC = -22819.84040399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.62287726 PAW double counting = 18975.52854862 -18831.11095076 entropy T*S EENTRO = 0.05579476 eigenvalues EBANDS = -2144.22903422 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41983702 eV energy without entropy = -383.47563178 energy(sigma->0) = -383.43843527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.1283980E-02 (-0.1042556E-04) number of electron 183.9999996 magnetization augmentation part 6.1649145 magnetization Broyden mixing: rms(total) = 0.16509E-02 rms(broyden)= 0.16319E-02 rms(prec ) = 0.18904E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4862 7.7147 4.1139 2.4608 2.4608 1.3754 1.3754 1.2672 1.2672 0.8570 0.8570 0.9145 0.9145 0.9722 0.9722 0.8064 0.8064 0.8612 0.5412 0.5412 0.6035 0.5070 0.5070 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16473.31162571 -Hartree energ DENC = -22819.95089766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.62186312 PAW double counting = 18975.81801427 -18831.40067888 entropy T*S EENTRO = 0.05618300 eigenvalues EBANDS = -2144.11893615 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42112100 eV energy without entropy = -383.47730399 energy(sigma->0) = -383.43984866 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 260 total energy-change (2. order) :-0.3106081E-03 (-0.2312316E-05) number of electron 183.9999996 magnetization augmentation part 6.1648139 magnetization Broyden mixing: rms(total) = 0.15348E-02 rms(broyden)= 0.15341E-02 rms(prec ) = 0.17454E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5017 7.8184 4.2241 2.5871 2.5871 1.3921 1.3921 1.3963 1.3963 0.8568 0.8568 1.0536 1.0536 0.8759 0.8759 0.9973 0.8176 0.8176 0.8374 0.5412 0.5412 0.5074 0.5074 0.6059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16473.31162571 -Hartree energ DENC = -22820.00946131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.62214471 PAW double counting = 18976.11290396 -18831.69563070 entropy T*S EENTRO = 0.05622817 eigenvalues EBANDS = -2144.06094775 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42143161 eV energy without entropy = -383.47765978 energy(sigma->0) = -383.44017433 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.3595035E-03 (-0.1548774E-05) number of electron 183.9999996 magnetization augmentation part 6.1648244 magnetization Broyden mixing: rms(total) = 0.54017E-03 rms(broyden)= 0.53396E-03 rms(prec ) = 0.64151E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5404 7.9897 5.0038 2.8827 2.5810 1.5995 1.5995 1.3279 1.3279 0.8581 0.8581 1.0862 1.0862 0.8763 0.8763 0.9978 0.9978 0.5412 0.5412 0.7660 0.7660 0.7802 0.5075 0.5075 0.6119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16473.31162571 -Hartree energ DENC = -22820.03032394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.62145316 PAW double counting = 18975.66547791 -18831.24810275 entropy T*S EENTRO = 0.05628993 eigenvalues EBANDS = -2144.03991673 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42179111 eV energy without entropy = -383.47808104 energy(sigma->0) = -383.44055442 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 244 total energy-change (2. order) :-0.2001786E-03 (-0.1866722E-05) number of electron 183.9999996 magnetization augmentation part 6.1648386 magnetization Broyden mixing: rms(total) = 0.46353E-03 rms(broyden)= 0.46077E-03 rms(prec ) = 0.54415E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5286 8.0335 5.1912 2.8795 2.5339 1.6176 1.6176 1.4354 1.4354 1.0650 1.0650 0.8580 0.8580 0.8650 0.8650 1.0232 1.0232 0.7816 0.7816 0.7908 0.7908 0.5412 0.5412 0.5074 0.5074 0.6058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16473.31162571 -Hartree energ DENC = -22820.05247685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.62112580 PAW double counting = 18975.62094735 -18831.20362490 entropy T*S EENTRO = 0.05639504 eigenvalues EBANDS = -2144.01768905 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42199129 eV energy without entropy = -383.47838633 energy(sigma->0) = -383.44078964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.5161314E-04 (-0.5140112E-06) number of electron 183.9999996 magnetization augmentation part 6.1648623 magnetization Broyden mixing: rms(total) = 0.33045E-03 rms(broyden)= 0.32995E-03 rms(prec ) = 0.41912E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5458 8.0600 5.5548 2.9639 2.4927 1.6516 1.6516 1.5493 1.5493 1.1708 1.1708 0.8576 0.8576 0.9072 0.9072 1.0316 1.0316 0.8842 0.8842 0.5412 0.5412 0.7664 0.7664 0.7808 0.5074 0.5074 0.6046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16473.31162571 -Hartree energ DENC = -22820.04647399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.62098352 PAW double counting = 18975.58760326 -18831.17033209 entropy T*S EENTRO = 0.05648596 eigenvalues EBANDS = -2144.02364087 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42204290 eV energy without entropy = -383.47852886 energy(sigma->0) = -383.44087155 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.6194625E-04 (-0.4946534E-06) number of electron 183.9999996 magnetization augmentation part 6.1648506 magnetization Broyden mixing: rms(total) = 0.49633E-03 rms(broyden)= 0.49537E-03 rms(prec ) = 0.59946E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5489 8.0763 5.8783 3.0657 2.5515 1.9000 1.9000 1.2489 1.2489 1.4006 1.4006 0.8576 0.8576 0.9780 0.9780 0.8646 0.8646 1.0127 1.0127 0.5412 0.5412 0.7810 0.7810 0.7268 0.7268 0.5074 0.5074 0.6098 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16473.31162571 -Hartree energ DENC = -22820.04611436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.62103967 PAW double counting = 18975.49379412 -18831.07657847 entropy T*S EENTRO = 0.05661891 eigenvalues EBANDS = -2144.02419602 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42210485 eV energy without entropy = -383.47872376 energy(sigma->0) = -383.44097782 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.2838364E-04 (-0.5078349E-06) number of electron 183.9999996 magnetization augmentation part 6.1648396 magnetization Broyden mixing: rms(total) = 0.55730E-03 rms(broyden)= 0.55708E-03 rms(prec ) = 0.66263E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5042 8.0732 5.9208 3.0694 2.5482 1.9277 1.9277 1.2509 1.2509 1.4003 1.4003 0.8576 0.8576 0.9746 0.9746 0.8629 0.8629 1.0120 1.0120 0.5412 0.5412 0.7645 0.7645 0.7150 0.7150 0.6107 0.5074 0.5074 0.2668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16473.31162571 -Hartree energ DENC = -22820.05454511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.62111623 PAW double counting = 18975.43852208 -18831.02130932 entropy T*S EENTRO = 0.05671878 eigenvalues EBANDS = -2144.01596722 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42213323 eV energy without entropy = -383.47885201 energy(sigma->0) = -383.44103949 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.4029274E-05 (-0.1690713E-06) number of electron 183.9999996 magnetization augmentation part 6.1648396 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16473.31162571 -Hartree energ DENC = -22820.05471553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.62110058 PAW double counting = 18975.44543052 -18831.02821144 entropy T*S EENTRO = 0.05673785 eigenvalues EBANDS = -2144.01581055 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42213726 eV energy without entropy = -383.47887511 energy(sigma->0) = -383.44104988 -------------------------------------------------------------------------------------------------------- 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 -57.0104 2 -57.1301 3 -57.1538 4 -58.0192 5 -57.8764 6 -58.3706 7 -92.7337 8 -92.8125 9 -93.1176 10 -92.9787 11 -92.9535 12 -93.5698 13 -94.0009 14 -93.4053 15 -93.0362 16 -93.1347 17 -78.9841 18 -79.6458 19 -79.7875 20 -79.4599 21 -79.8885 22 -80.1674 23 -81.0679 24 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0.27471 0.40071 0.49698 augment 8.35183 9.77753 13.46301 -1.29049 -1.11839 -0.03456 Kinetic 2695.64861 2729.78169 2789.77536 -23.25919 -28.02432 -3.57279 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -6.8638335 -11.9949900 -11.3651333 2.1981940 -0.4064634 -0.3168313 in kB -1.2218976 -2.1353446 -2.0232177 0.3913218 -0.0723585 -0.0564022 external PRESSURE = -1.7934866 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 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0.000E+00 0.156E-12 0.106E+03 0.497E+02 -.754E+01 -.841E-01 0.743E-03 0.397E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.07247 11.53208 6.18002 -0.136384 0.002375 0.021593 10.96102 9.29124 8.35647 -0.075583 0.047016 -0.019318 13.73767 10.03157 5.89405 0.033524 -0.101887 0.018237 18.71077 12.33264 5.26742 0.082541 0.147426 -0.032270 17.68646 10.43927 7.55424 0.013232 -0.003281 0.039235 19.01043 14.43677 7.58162 0.048253 0.018560 -0.018679 10.38682 10.99735 7.83888 0.239925 0.066647 0.048532 12.91898 11.70065 6.11498 -0.143297 0.011392 0.016303 7.23041 11.05635 8.35028 0.123224 0.119909 -0.058028 5.97455 9.32672 10.47132 0.034960 -0.017962 0.058053 6.66215 8.13976 7.73299 0.034034 -0.026330 -0.002259 17.41199 11.10684 5.83734 0.037157 -0.018335 -0.067401 18.50493 14.10455 5.81379 0.093732 0.072781 0.009178 17.16754 8.59564 3.74397 -0.016821 -0.132961 -0.061686 16.23198 5.89482 4.72937 -0.013508 0.001211 -0.053442 19.17624 6.51152 4.75477 -0.011330 0.019088 0.004410 10.79247 12.12987 8.98078 -0.048374 -0.042376 -0.032891 8.74176 10.96585 7.73263 -0.233761 -0.025546 0.039293 13.32040 12.40989 7.59392 -0.039718 -0.086397 -0.067022 13.27540 12.74734 4.87030 -0.067737 -0.072405 -0.017998 15.99918 11.97895 5.76446 -0.007423 0.119627 0.022467 17.35355 9.82264 4.81823 0.009026 0.113182 0.078736 16.86297 14.43023 5.64650 -0.041590 0.060795 -0.038673 19.30809 15.10368 4.75949 0.126102 0.047046 0.048977 6.64725 9.49359 8.86038 -0.047328 -0.059897 0.002007 6.48016 8.56222 6.07608 -0.044892 0.015649 0.011443 4.46074 10.10467 10.77658 -0.021034 0.002370 -0.024890 17.53918 7.02725 4.38452 0.007735 0.045890 0.027913 20.40748 7.43353 3.98643 0.026214 0.036022 0.047344 15.51838 5.02989 3.42189 0.018254 0.054756 0.069467 10.78352 10.81455 5.39222 -0.042961 0.029870 0.020994 10.61524 12.50470 5.92035 0.015328 -0.066440 0.019570 11.68792 12.49619 8.82690 -0.023058 -0.028804 0.001346 10.70292 8.51995 7.61544 -0.001537 -0.020828 0.001073 10.48956 9.01410 9.31112 -0.014562 -0.022546 0.021768 12.05010 9.26847 8.50747 0.004984 0.009653 0.010236 14.82217 10.16434 5.85881 -0.077533 -0.142684 -0.012680 13.43412 9.54890 4.95410 -0.075746 0.046962 -0.070118 13.50639 9.32811 6.70566 -0.084114 0.042495 0.065562 14.24888 12.67481 7.68732 0.084989 -0.050159 -0.003656 14.20712 12.72204 4.59947 0.113186 -0.088363 -0.041774 7.18438 11.94075 9.55385 -0.027607 -0.001263 0.008762 6.36644 11.61801 7.27389 -0.027658 0.000340 0.004052 5.77544 7.86537 10.68656 0.001287 -0.002419 -0.002932 6.92089 9.91086 11.46243 -0.000977 0.000299 -0.016378 7.95981 7.40625 7.82119 -0.015764 0.013450 0.006285 5.53330 7.24890 8.13277 -0.008880 0.009722 -0.001571 7.29039 8.85653 5.53740 0.022785 0.007726 -0.013566 5.64096 9.03341 5.74551 0.012261 -0.002834 0.001066 4.43717 11.09716 10.99894 0.001319 0.017103 0.005347 3.62053 9.82906 10.27208 0.004481 0.000286 0.006393 19.72970 11.99872 5.51560 0.067627 0.000308 0.040913 18.65156 12.34260 4.16511 0.021212 0.018749 -0.058454 16.17441 12.96097 5.69668 -0.145511 -0.226988 0.001969 18.63572 9.89133 7.62665 0.070777 -0.033703 -0.008439 16.88491 9.74067 7.83311 -0.056312 -0.010831 -0.013137 17.70177 11.24317 8.30338 0.005376 0.044017 0.038529 18.84558 15.49180 7.85287 0.026516 -0.012291 0.008651 20.07592 14.20606 7.72646 0.038892 0.017296 0.069555 18.43329 13.82221 8.29075 0.018567 0.008909 -0.058363 16.50758 15.33215 5.59614 0.112014 -0.062629 -0.005144 19.84030 15.81757 5.14241 0.027616 0.033107 -0.039541 15.74073 8.54436 3.30923 -0.017669 0.027873 0.014458 18.04105 8.90052 2.57536 0.016128 0.027681 0.008825 16.82843 4.87724 5.64637 0.002445 0.013736 -0.004823 15.12553 6.65085 5.37731 -0.015928 0.006837 0.002105 19.45730 6.63101 6.21759 0.007789 0.000371 -0.002029 19.29220 5.08261 4.33223 -0.020013 0.017048 -0.003073 20.81055 8.24729 4.44261 -0.010356 -0.027957 -0.018031 20.49796 7.49254 2.97678 -0.003306 0.004634 -0.031050 14.84582 5.48818 2.81194 0.000934 -0.001066 -0.006742 16.03870 4.31705 2.91754 0.013848 -0.011033 -0.014588 ----------------------------------------------------------------------------------- total drift: 0.028655 0.024229 -0.033647 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4221372601 eV energy without entropy= -383.4788751075 energy(sigma->0) = -383.44104988 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.671 1.498 0.013 2.182 2 0.672 1.505 0.017 2.194 3 0.673 1.510 0.017 2.201 4 0.672 1.496 0.013 2.181 5 0.672 1.509 0.017 2.198 6 0.671 1.505 0.017 2.194 7 0.667 0.960 0.334 1.961 8 0.673 0.959 0.314 1.946 9 0.674 0.967 0.276 1.917 10 0.679 0.982 0.236 1.897 11 0.680 0.980 0.236 1.896 12 0.664 0.962 0.339 1.966 13 0.673 0.959 0.317 1.949 14 0.671 0.963 0.277 1.911 15 0.678 0.980 0.236 1.894 16 0.679 0.979 0.239 1.896 17 1.244 2.948 0.011 4.202 18 1.233 2.981 0.004 4.219 19 1.244 2.944 0.010 4.198 20 1.247 2.942 0.011 4.200 21 1.245 2.953 0.010 4.208 22 1.230 2.988 0.004 4.221 23 1.236 2.969 0.009 4.214 24 1.246 2.945 0.011 4.201 25 0.977 2.187 0.006 3.170 26 0.962 2.239 0.014 3.215 27 0.965 2.230 0.014 3.209 28 0.974 2.195 0.006 3.175 29 0.959 2.245 0.014 3.217 30 0.962 2.238 0.014 3.214 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 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 0.164 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 0.164 40 0.155 0.006 0.000 0.161 41 0.155 0.006 0.000 0.161 42 0.152 0.001 0.000 0.152 43 0.153 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 0.151 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 0.165 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 0.142 0.006 0.000 0.148 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 0.165 58 0.161 0.002 0.000 0.163 59 0.162 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.152 0.006 0.000 0.158 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 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.08 55.83 3.04 91.95 total amount of memory used by VASP MPI-rank0 1508462. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7984. 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): 307.057 User time (sec): 301.567 System time (sec): 5.490 Elapsed time (sec): 307.176 Maximum memory used (kb): 2904596. Average memory used (kb): N/A Minor page faults: 261898 Major page faults: 0 Voluntary context switches: 3979