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 01:10:20 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.208 0.528 0.314- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.260 0.398 0.265- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.129 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.653 0.638 0.499- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.556 0.580 0.500- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.603 0.775 0.499- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.262 0.491 0.272- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.353 0.540 0.348- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.442 0.476 0.349- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.367 0.423 0.473- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.613 0.574 0.451- 22 1.65 21 1.66 5 1.87 4 1.88 13 0.650 0.724 0.454- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.643 0.421 0.447- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.578 0.320 0.377- 66 1.49 65 1.49 30 1.73 28 1.76 16 0.573 0.366 0.572- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.274 0.524 0.174- 33 0.98 7 1.65 18 0.302 0.512 0.343- 9 1.65 7 1.65 19 0.186 0.563 0.139- 40 0.97 8 1.68 20 0.126 0.598 0.260- 41 0.97 8 1.67 21 0.611 0.582 0.341- 54 0.98 12 1.66 22 0.633 0.499 0.475- 14 1.64 12 1.65 23 0.646 0.713 0.343- 61 0.97 13 1.68 24 0.698 0.766 0.469- 62 0.97 13 1.67 25 0.388 0.478 0.390- 10 1.74 9 1.75 11 1.76 26 0.338 0.461 0.558- 48 1.02 49 1.02 11 1.73 27 0.464 0.556 0.355- 51 1.02 50 1.02 10 1.73 28 0.598 0.369 0.465- 14 1.74 15 1.76 16 1.76 29 0.609 0.384 0.659- 69 1.02 70 1.02 16 1.72 30 0.613 0.257 0.339- 71 1.02 72 1.02 15 1.73 31 0.196 0.500 0.373- 1 1.10 32 0.216 0.579 0.338- 1 1.10 33 0.249 0.544 0.144- 17 0.98 34 0.254 0.375 0.331- 2 1.10 35 0.291 0.379 0.238- 2 1.10 36 0.233 0.381 0.221- 2 1.10 37 0.103 0.463 0.165- 3 1.10 38 0.114 0.439 0.277- 3 1.10 39 0.152 0.417 0.192- 3 1.10 40 0.167 0.586 0.096- 19 0.97 41 0.097 0.586 0.286- 20 0.97 42 0.369 0.560 0.258- 9 1.49 43 0.352 0.599 0.409- 9 1.49 44 0.466 0.424 0.402- 10 1.50 45 0.444 0.459 0.252- 10 1.49 46 0.336 0.374 0.432- 11 1.49 47 0.407 0.389 0.512- 11 1.49 48 0.307 0.478 0.547- 26 1.02 49 0.354 0.492 0.602- 26 1.02 50 0.487 0.571 0.309- 27 1.02 51 0.470 0.578 0.415- 27 1.02 52 0.648 0.639 0.572- 4 1.10 53 0.687 0.619 0.486- 4 1.10 54 0.623 0.624 0.319- 21 0.98 55 0.556 0.570 0.572- 5 1.10 56 0.534 0.543 0.468- 5 1.10 57 0.542 0.630 0.489- 5 1.10 58 0.602 0.825 0.469- 6 1.10 59 0.605 0.780 0.571- 6 1.10 60 0.571 0.751 0.483- 6 1.10 61 0.654 0.751 0.305- 23 0.97 62 0.698 0.801 0.514- 24 0.97 63 0.655 0.416 0.350- 14 1.50 64 0.683 0.401 0.502- 14 1.49 65 0.537 0.288 0.410- 15 1.49 66 0.570 0.363 0.297- 15 1.49 67 0.536 0.415 0.578- 16 1.49 68 0.556 0.296 0.583- 16 1.49 69 0.615 0.433 0.674- 29 1.02 70 0.636 0.355 0.672- 29 1.02 71 0.638 0.268 0.295- 30 1.02 72 0.623 0.219 0.381- 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) 0.207672510 0.528235490 0.314025670 0.259635410 0.398081670 0.265191880 0.129438940 0.457017040 0.215281800 0.652522070 0.637586970 0.498653170 0.556018360 0.579906760 0.500002930 0.602586460 0.774689350 0.498523760 0.261601520 0.491256150 0.272242810 0.160988210 0.536723600 0.233015270 0.353090960 0.540469570 0.348324040 0.442189590 0.475929840 0.348920330 0.367435270 0.423344740 0.472682660 0.613060690 0.573767770 0.450751830 0.650173070 0.724233730 0.453799320 0.643324330 0.421139880 0.447135700 0.578452180 0.319681970 0.376723060 0.573293970 0.365617050 0.571598410 0.274189340 0.524339860 0.174424750 0.301611370 0.511515100 0.343136240 0.185504600 0.562542470 0.138751270 0.125656760 0.597873900 0.259978140 0.610682660 0.582046480 0.341065570 0.632767940 0.499031260 0.475030970 0.645915210 0.713463980 0.343304030 0.697774950 0.765599310 0.469469490 0.387819500 0.477546620 0.389914970 0.338302980 0.461136680 0.558104480 0.464088290 0.555658640 0.355008810 0.598014060 0.368955430 0.465343220 0.608542650 0.384391470 0.658679410 0.613456750 0.257038280 0.339412250 0.196071610 0.499622640 0.372501950 0.215523820 0.579065860 0.338190200 0.248676850 0.544471710 0.143650030 0.254485960 0.375085620 0.331021660 0.291354510 0.379043330 0.238434360 0.232867930 0.380967160 0.220500310 0.102924790 0.463213520 0.165226440 0.113902270 0.439270480 0.277470280 0.151849670 0.417212700 0.191668950 0.166993760 0.585647270 0.095570360 0.097264070 0.585515400 0.286023500 0.369458090 0.560429760 0.258442580 0.351936200 0.599295890 0.409329730 0.466261530 0.423610190 0.401607530 0.444353740 0.458630720 0.252234590 0.335956830 0.374181810 0.432423870 0.406900960 0.389085380 0.511980000 0.306687560 0.477633900 0.547165080 0.354300830 0.491547420 0.602096740 0.487079190 0.570629310 0.309282280 0.469930330 0.577874630 0.414884390 0.648389240 0.639125880 0.571733270 0.686585240 0.618825530 0.486194740 0.623050690 0.624384760 0.319257520 0.556111240 0.569973220 0.572114130 0.534053230 0.542889030 0.468160640 0.541530210 0.629829650 0.488999610 0.601816840 0.825114980 0.469116710 0.604627370 0.780215160 0.571469580 0.570511480 0.750536270 0.483326230 0.653887360 0.750878910 0.305339490 0.698119640 0.800643220 0.514077720 0.654875540 0.416078210 0.350385050 0.682528170 0.400759760 0.501939010 0.536669990 0.287742540 0.409596520 0.570273900 0.362591490 0.297152530 0.536135800 0.415011210 0.577994810 0.556142630 0.296182360 0.583472350 0.615119520 0.433008480 0.673636210 0.635578690 0.355287720 0.671827080 0.638074680 0.268102290 0.295173900 0.623005280 0.219266520 0.380639920 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) 0.20767251 0.52823549 0.31402567 0.25963541 0.39808167 0.26519188 0.12943894 0.45701704 0.21528180 0.65252207 0.63758697 0.49865317 0.55601836 0.57990676 0.50000293 0.60258646 0.77468935 0.49852376 0.26160152 0.49125615 0.27224281 0.16098821 0.53672360 0.23301527 0.35309096 0.54046957 0.34832404 0.44218959 0.47592984 0.34892033 0.36743527 0.42334474 0.47268266 0.61306069 0.57376777 0.45075183 0.65017307 0.72423373 0.45379932 0.64332433 0.42113988 0.44713570 0.57845218 0.31968197 0.37672306 0.57329397 0.36561705 0.57159841 0.27418934 0.52433986 0.17442475 0.30161137 0.51151510 0.34313624 0.18550460 0.56254247 0.13875127 0.12565676 0.59787390 0.25997814 0.61068266 0.58204648 0.34106557 0.63276794 0.49903126 0.47503097 0.64591521 0.71346398 0.34330403 0.69777495 0.76559931 0.46946949 0.38781950 0.47754662 0.38991497 0.33830298 0.46113668 0.55810448 0.46408829 0.55565864 0.35500881 0.59801406 0.36895543 0.46534322 0.60854265 0.38439147 0.65867941 0.61345675 0.25703828 0.33941225 0.19607161 0.49962264 0.37250195 0.21552382 0.57906586 0.33819020 0.24867685 0.54447171 0.14365003 0.25448596 0.37508562 0.33102166 0.29135451 0.37904333 0.23843436 0.23286793 0.38096716 0.22050031 0.10292479 0.46321352 0.16522644 0.11390227 0.43927048 0.27747028 0.15184967 0.41721270 0.19166895 0.16699376 0.58564727 0.09557036 0.09726407 0.58551540 0.28602350 0.36945809 0.56042976 0.25844258 0.35193620 0.59929589 0.40932973 0.46626153 0.42361019 0.40160753 0.44435374 0.45863072 0.25223459 0.33595683 0.37418181 0.43242387 0.40690096 0.38908538 0.51198000 0.30668756 0.47763390 0.54716508 0.35430083 0.49154742 0.60209674 0.48707919 0.57062931 0.30928228 0.46993033 0.57787463 0.41488439 0.64838924 0.63912588 0.57173327 0.68658524 0.61882553 0.48619474 0.62305069 0.62438476 0.31925752 0.55611124 0.56997322 0.57211413 0.53405323 0.54288903 0.46816064 0.54153021 0.62982965 0.48899961 0.60181684 0.82511498 0.46911671 0.60462737 0.78021516 0.57146958 0.57051148 0.75053627 0.48332623 0.65388736 0.75087891 0.30533949 0.69811964 0.80064322 0.51407772 0.65487554 0.41607821 0.35038505 0.68252817 0.40075976 0.50193901 0.53666999 0.28774254 0.40959652 0.57027390 0.36259149 0.29715253 0.53613580 0.41501121 0.57799481 0.55614263 0.29618236 0.58347235 0.61511952 0.43300848 0.67363621 0.63557869 0.35528772 0.67182708 0.63807468 0.26810229 0.29517390 0.62300528 0.21926652 0.38063992 position of ions in cartesian coordinates (Angst): 6.23017530 10.56470980 4.71038505 7.78906230 7.96163340 3.97787820 3.88316820 9.14034080 3.22922700 19.57566210 12.75173940 7.47979755 16.68055080 11.59813520 7.50004395 18.07759380 15.49378700 7.47785640 7.84804560 9.82512300 4.08364215 4.82964630 10.73447200 3.49522905 10.59272880 10.80939140 5.22486060 13.26568770 9.51859680 5.23380495 11.02305810 8.46689480 7.09023990 18.39182070 11.47535540 6.76127745 19.50519210 14.48467460 6.80698980 19.29972990 8.42279760 6.70703550 17.35356540 6.39363940 5.65084590 17.19881910 7.31234100 8.57397615 8.22568020 10.48679720 2.61637125 9.04834110 10.23030200 5.14704360 5.56513800 11.25084940 2.08126905 3.76970280 11.95747800 3.89967210 18.32047980 11.64092960 5.11598355 18.98303820 9.98062520 7.12546455 19.37745630 14.26927960 5.14956045 20.93324850 15.31198620 7.04204235 11.63458500 9.55093240 5.84872455 10.14908940 9.22273360 8.37156720 13.92264870 11.11317280 5.32513215 17.94042180 7.37910860 6.98014830 18.25627950 7.68782940 9.88019115 18.40370250 5.14076560 5.09118375 5.88214830 9.99245280 5.58752925 6.46571460 11.58131720 5.07285300 7.46030550 10.88943420 2.15475045 7.63457880 7.50171240 4.96532490 8.74063530 7.58086660 3.57651540 6.98603790 7.61934320 3.30750465 3.08774370 9.26427040 2.47839660 3.41706810 8.78540960 4.16205420 4.55549010 8.34425400 2.87503425 5.00981280 11.71294540 1.43355540 2.91792210 11.71030800 4.29035250 11.08374270 11.20859520 3.87663870 10.55808600 11.98591780 6.13994595 13.98784590 8.47220380 6.02411295 13.33061220 9.17261440 3.78351885 10.07870490 7.48363620 6.48635805 12.20702880 7.78170760 7.67970000 9.20062680 9.55267800 8.20747620 10.62902490 9.83094840 9.03145110 14.61237570 11.41258620 4.63923420 14.09790990 11.55749260 6.22326585 19.45167720 12.78251760 8.57599905 20.59755720 12.37651060 7.29292110 18.69152070 12.48769520 4.78886280 16.68333720 11.39946440 8.58171195 16.02159690 10.85778060 7.02240960 16.24590630 12.59659300 7.33499415 18.05450520 16.50229960 7.03675065 18.13882110 15.60430320 8.57204370 17.11534440 15.01072540 7.24989345 19.61662080 15.01757820 4.58009235 20.94358920 16.01286440 7.71116580 19.64626620 8.32156420 5.25577575 20.47584510 8.01519520 7.52908515 16.10009970 5.75485080 6.14394780 17.10821700 7.25182980 4.45728795 16.08407400 8.30022420 8.66992215 16.68427890 5.92364720 8.75208525 18.45358560 8.66016960 10.10454315 19.06736070 7.10575440 10.07740620 19.14224040 5.36204580 4.42760850 18.69015840 4.38533040 5.70959880 -------------------------------------------------------------------------------------------------------- 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 563005. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7973. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2384 Maximum index for augmentation-charges 1421 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1448853E+04 (-0.4419523E+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 = 14194.36714612 -Hartree energ DENC = -19712.56636945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85166402 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00199177 eigenvalues EBANDS = -1102.65113173 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.85325292 eV energy without entropy = 1448.85126115 energy(sigma->0) = 1448.85258899 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1224103E+04 (-0.1148308E+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 = 14194.36714612 -Hartree energ DENC = -19712.56636945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85166402 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03524027 eigenvalues EBANDS = -2326.78707111 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.75056204 eV energy without entropy = 224.71532176 energy(sigma->0) = 224.73881528 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5872087E+03 (-0.5835753E+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 = 14194.36714612 -Hartree energ DENC = -19712.56636945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85166402 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02608698 eigenvalues EBANDS = -2913.98664928 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.45816943 eV energy without entropy = -362.48425641 energy(sigma->0) = -362.46686509 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7092905E+02 (-0.7069771E+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 = 14194.36714612 -Hartree energ DENC = -19712.56636945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85166402 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03930527 eigenvalues EBANDS = -2984.92891825 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.38722010 eV energy without entropy = -433.42652537 energy(sigma->0) = -433.40032185 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1590698E+01 (-0.1587983E+01) number of electron 183.9999987 magnetization augmentation part 8.2855392 magnetization Broyden mixing: rms(total) = 0.42607E+01 rms(broyden)= 0.42583E+01 rms(prec ) = 0.44207E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.36714612 -Hartree energ DENC = -19712.56636945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85166402 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03952038 eigenvalues EBANDS = -2986.51983112 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.97791787 eV energy without entropy = -435.01743825 energy(sigma->0) = -434.99109133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.4592876E+02 (-0.1479295E+02) number of electron 183.9999993 magnetization augmentation part 6.3927005 magnetization Broyden mixing: rms(total) = 0.20799E+01 rms(broyden)= 0.20792E+01 rms(prec ) = 0.21184E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1512 1.1512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.36714612 -Hartree energ DENC = -20141.13568230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.14943951 PAW double counting = 10122.36447660 -9976.87238405 entropy T*S EENTRO = 0.05058633 eigenvalues EBANDS = -2532.21444964 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.04916183 eV energy without entropy = -389.09974816 energy(sigma->0) = -389.06602394 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3446948E+01 (-0.1360601E+01) number of electron 183.9999993 magnetization augmentation part 6.0996988 magnetization Broyden mixing: rms(total) = 0.10398E+01 rms(broyden)= 0.10396E+01 rms(prec ) = 0.10649E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2883 1.2883 1.2883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.36714612 -Hartree energ DENC = -20284.17068600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.36055016 PAW double counting = 15017.98791248 -14873.21817587 entropy T*S EENTRO = 0.02995078 eigenvalues EBANDS = -2393.20061723 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.60221396 eV energy without entropy = -385.63216473 energy(sigma->0) = -385.61219755 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1475538E+01 (-0.1981537E+00) number of electron 183.9999992 magnetization augmentation part 6.1956595 magnetization Broyden mixing: rms(total) = 0.42981E+00 rms(broyden)= 0.42974E+00 rms(prec ) = 0.44900E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4741 2.2740 1.0741 1.0741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.36714612 -Hartree energ DENC = -20357.15635985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.33030969 PAW double counting = 17235.52885318 -17090.96797914 entropy T*S EENTRO = 0.04871405 eigenvalues EBANDS = -2322.51906583 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.12667618 eV energy without entropy = -384.17539024 energy(sigma->0) = -384.14291420 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5461117E+00 (-0.1026132E+00) number of electron 183.9999991 magnetization augmentation part 6.1677633 magnetization Broyden mixing: rms(total) = 0.11974E+00 rms(broyden)= 0.11957E+00 rms(prec ) = 0.13929E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3122 2.3178 1.0544 1.0544 0.8223 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.36714612 -Hartree energ DENC = -20440.26576337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.52765854 PAW double counting = 18922.67036048 -18778.41739737 entropy T*S EENTRO = 0.03450256 eigenvalues EBANDS = -2242.73877708 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58056452 eV energy without entropy = -383.61506708 energy(sigma->0) = -383.59206538 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5513920E-01 (-0.3033704E-01) number of electron 183.9999992 magnetization augmentation part 6.1569228 magnetization Broyden mixing: rms(total) = 0.11787E+00 rms(broyden)= 0.11768E+00 rms(prec ) = 0.13575E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1572 2.2820 1.1973 0.9302 0.9302 0.4463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.36714612 -Hartree energ DENC = -20457.57098957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.01408683 PAW double counting = 19002.13121462 -18857.85478010 entropy T*S EENTRO = 0.04523577 eigenvalues EBANDS = -2225.89904460 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52542533 eV energy without entropy = -383.57066110 energy(sigma->0) = -383.54050392 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2980169E-01 (-0.2303244E-01) number of electron 183.9999991 magnetization augmentation part 6.1574331 magnetization Broyden mixing: rms(total) = 0.88316E-01 rms(broyden)= 0.88035E-01 rms(prec ) = 0.10527E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1497 2.2503 1.3472 1.0625 1.0625 0.8777 0.2982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.36714612 -Hartree energ DENC = -20464.45318748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.10250280 PAW double counting = 18984.18511171 -18839.87588308 entropy T*S EENTRO = 0.05508347 eigenvalues EBANDS = -2219.11810277 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49562363 eV energy without entropy = -383.55070710 energy(sigma->0) = -383.51398479 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.1872302E-01 (-0.8805913E-02) number of electron 183.9999992 magnetization augmentation part 6.1582159 magnetization Broyden mixing: rms(total) = 0.10181E+00 rms(broyden)= 0.10153E+00 rms(prec ) = 0.11582E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0728 2.1667 1.7034 1.0606 1.0606 0.6008 0.6008 0.3165 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.36714612 -Hartree energ DENC = -20478.82462487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.35629016 PAW double counting = 18984.81159288 -18840.45214066 entropy T*S EENTRO = 0.05467737 eigenvalues EBANDS = -2205.03154720 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47690061 eV energy without entropy = -383.53157798 energy(sigma->0) = -383.49512640 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) : 0.1708318E-01 (-0.1052343E-01) number of electron 183.9999991 magnetization augmentation part 6.1542085 magnetization Broyden mixing: rms(total) = 0.51062E-01 rms(broyden)= 0.50686E-01 rms(prec ) = 0.64616E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1301 2.2731 2.2731 1.1104 1.1104 0.8533 0.5591 0.5591 0.3020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.36714612 -Hartree energ DENC = -20486.13772276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.49420717 PAW double counting = 18979.93615803 -18835.55949946 entropy T*S EENTRO = 0.05101543 eigenvalues EBANDS = -2197.85282757 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45981743 eV energy without entropy = -383.51083286 energy(sigma->0) = -383.47682257 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1387036E-01 (-0.1595473E-02) number of electron 183.9999992 magnetization augmentation part 6.1526296 magnetization Broyden mixing: rms(total) = 0.24292E-01 rms(broyden)= 0.24220E-01 rms(prec ) = 0.36147E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2088 2.6752 2.6752 1.0842 1.0842 0.9975 0.9975 0.5303 0.5303 0.3052 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.36714612 -Hartree energ DENC = -20504.58361474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.79987733 PAW double counting = 18970.48787454 -18826.06706475 entropy T*S EENTRO = 0.05014567 eigenvalues EBANDS = -2179.74201683 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44594707 eV energy without entropy = -383.49609274 energy(sigma->0) = -383.46266230 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1133723E-02 (-0.1319298E-02) number of electron 183.9999991 magnetization augmentation part 6.1491003 magnetization Broyden mixing: rms(total) = 0.16180E-01 rms(broyden)= 0.16168E-01 rms(prec ) = 0.24096E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2245 3.1315 2.5281 1.2039 1.2039 1.0183 0.9125 0.9125 0.5148 0.5148 0.3043 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.36714612 -Hartree energ DENC = -20521.83427400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05555077 PAW double counting = 18953.65800981 -18809.21103402 entropy T*S EENTRO = 0.04945641 eigenvalues EBANDS = -2162.77137403 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44481335 eV energy without entropy = -383.49426976 energy(sigma->0) = -383.46129882 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8491779E-02 (-0.5358672E-03) number of electron 183.9999992 magnetization augmentation part 6.1491821 magnetization Broyden mixing: rms(total) = 0.21368E-01 rms(broyden)= 0.21325E-01 rms(prec ) = 0.25873E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2650 3.5625 2.4941 1.3089 1.3089 0.9497 0.9497 1.0906 0.8924 0.5271 0.5271 0.3043 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.36714612 -Hartree energ DENC = -20530.51900590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12488688 PAW double counting = 18933.54741152 -18789.09097602 entropy T*S EENTRO = 0.04989822 eigenvalues EBANDS = -2154.17437154 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45330513 eV energy without entropy = -383.50320335 energy(sigma->0) = -383.46993787 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1052543E-01 (-0.2697353E-03) number of electron 183.9999992 magnetization augmentation part 6.1486143 magnetization Broyden mixing: rms(total) = 0.10083E-01 rms(broyden)= 0.10000E-01 rms(prec ) = 0.13363E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3880 4.6312 2.5241 2.1943 1.1787 1.1787 0.9323 0.9323 0.9664 0.7535 0.5300 0.5300 0.3043 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.36714612 -Hartree energ DENC = -20539.19860106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18606423 PAW double counting = 18917.62097773 -18773.15893254 entropy T*S EENTRO = 0.05009348 eigenvalues EBANDS = -2145.57228412 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46383056 eV energy without entropy = -383.51392403 energy(sigma->0) = -383.48052838 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.9688009E-02 (-0.2772717E-03) number of electron 183.9999991 magnetization augmentation part 6.1483451 magnetization Broyden mixing: rms(total) = 0.10846E-01 rms(broyden)= 0.10838E-01 rms(prec ) = 0.12334E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3241 4.7536 2.5185 2.2565 1.1503 1.1503 0.8976 0.8976 0.9567 0.8211 0.5325 0.5325 0.3043 0.4423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.36714612 -Hartree energ DENC = -20546.12292782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22430417 PAW double counting = 18908.55608949 -18764.09195191 entropy T*S EENTRO = 0.04976019 eigenvalues EBANDS = -2138.69764440 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47351857 eV energy without entropy = -383.52327876 energy(sigma->0) = -383.49010530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.2742474E-02 (-0.6591600E-04) number of electron 183.9999992 magnetization augmentation part 6.1487873 magnetization Broyden mixing: rms(total) = 0.62986E-02 rms(broyden)= 0.62871E-02 rms(prec ) = 0.76031E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3089 4.7965 2.3980 2.3980 1.1756 1.1756 1.1383 0.9288 0.9288 0.8349 0.3043 0.5230 0.5230 0.5997 0.5997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.36714612 -Hartree energ DENC = -20546.90530171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22453681 PAW double counting = 18909.92827129 -18765.46438403 entropy T*S EENTRO = 0.04998380 eigenvalues EBANDS = -2137.91821892 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47626104 eV energy without entropy = -383.52624484 energy(sigma->0) = -383.49292231 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6325436E-02 (-0.3888095E-04) number of electron 183.9999992 magnetization augmentation part 6.1483465 magnetization Broyden mixing: rms(total) = 0.32755E-02 rms(broyden)= 0.32730E-02 rms(prec ) = 0.46735E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4545 6.1688 2.9411 2.4287 1.4888 1.2935 1.2935 0.9199 0.9199 0.8817 0.8817 0.3043 0.5281 0.5281 0.6201 0.6201 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.36714612 -Hartree energ DENC = -20548.05506757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22385229 PAW double counting = 18919.02671999 -18774.56422613 entropy T*S EENTRO = 0.04987329 eigenvalues EBANDS = -2136.77259007 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48258648 eV energy without entropy = -383.53245977 energy(sigma->0) = -383.49921091 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7966385E-02 (-0.4975586E-04) number of electron 183.9999992 magnetization augmentation part 6.1480513 magnetization Broyden mixing: rms(total) = 0.32899E-02 rms(broyden)= 0.32818E-02 rms(prec ) = 0.39224E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4330 6.4352 2.9735 2.3670 1.7501 1.2182 1.2182 0.9905 0.9905 0.8452 0.7944 0.7944 0.3043 0.5289 0.5289 0.5944 0.5944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.36714612 -Hartree energ DENC = -20550.44093122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22183028 PAW double counting = 18924.01969287 -18779.55678284 entropy T*S EENTRO = 0.04997846 eigenvalues EBANDS = -2134.39319213 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49055286 eV energy without entropy = -383.54053132 energy(sigma->0) = -383.50721235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1869437E-02 (-0.9791728E-05) number of electron 183.9999992 magnetization augmentation part 6.1481780 magnetization Broyden mixing: rms(total) = 0.21787E-02 rms(broyden)= 0.21771E-02 rms(prec ) = 0.26971E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4620 6.8506 3.1363 2.3951 1.4675 1.4675 1.1787 1.1336 1.1336 1.0186 1.0186 0.3043 0.5291 0.5291 0.6767 0.6767 0.7182 0.6202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.36714612 -Hartree energ DENC = -20550.70753577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21833113 PAW double counting = 18922.95494822 -18778.49097398 entropy T*S EENTRO = 0.04994281 eigenvalues EBANDS = -2134.12598642 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49242230 eV energy without entropy = -383.54236511 energy(sigma->0) = -383.50906990 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2975394E-02 (-0.1345826E-04) number of electron 183.9999992 magnetization augmentation part 6.1480863 magnetization Broyden mixing: rms(total) = 0.14700E-02 rms(broyden)= 0.14637E-02 rms(prec ) = 0.18284E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5482 7.5125 3.7537 2.2894 2.2894 1.3670 1.3670 1.1891 1.1891 0.9843 0.9843 0.9275 0.3043 0.5290 0.5290 0.6783 0.6783 0.6946 0.6003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.36714612 -Hartree energ DENC = -20551.06728292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21452394 PAW double counting = 18923.21406249 -18778.74993064 entropy T*S EENTRO = 0.04997087 eigenvalues EBANDS = -2133.76559313 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49539769 eV energy without entropy = -383.54536856 energy(sigma->0) = -383.51205465 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2375160E-02 (-0.1220112E-04) number of electron 183.9999992 magnetization augmentation part 6.1481301 magnetization Broyden mixing: rms(total) = 0.10554E-02 rms(broyden)= 0.10518E-02 rms(prec ) = 0.12527E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5851 7.8810 4.1693 2.5072 2.5072 1.3281 1.3281 1.2069 1.2069 1.1101 0.9639 0.9639 0.3043 0.8091 0.8091 0.5291 0.5291 0.6855 0.6855 0.5927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.36714612 -Hartree energ DENC = -20551.30162121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20913274 PAW double counting = 18924.62249239 -18780.15824689 entropy T*S EENTRO = 0.04993957 eigenvalues EBANDS = -2133.52832116 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49777285 eV energy without entropy = -383.54771242 energy(sigma->0) = -383.51441937 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.7796305E-03 (-0.2979302E-05) number of electron 183.9999992 magnetization augmentation part 6.1480762 magnetization Broyden mixing: rms(total) = 0.50166E-03 rms(broyden)= 0.50068E-03 rms(prec ) = 0.63949E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6216 8.1266 4.6726 2.5971 2.5971 1.5276 1.5276 1.1518 1.1518 1.0929 1.0929 0.9738 0.9738 0.3043 0.8162 0.8162 0.6811 0.6811 0.5291 0.5291 0.5895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.36714612 -Hartree energ DENC = -20551.37090100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20820692 PAW double counting = 18924.29517964 -18779.83082197 entropy T*S EENTRO = 0.04994384 eigenvalues EBANDS = -2133.45901163 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49855248 eV energy without entropy = -383.54849632 energy(sigma->0) = -383.51520043 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4917977E-03 (-0.1791141E-05) number of electron 183.9999992 magnetization augmentation part 6.1480336 magnetization Broyden mixing: rms(total) = 0.32353E-03 rms(broyden)= 0.32247E-03 rms(prec ) = 0.41187E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6443 8.2845 4.9980 2.6261 2.6261 1.5507 1.5507 1.5228 1.1794 1.1794 1.1308 1.1308 0.9181 0.9181 0.3043 0.8015 0.8015 0.5291 0.5291 0.6805 0.6805 0.5888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.36714612 -Hartree energ DENC = -20551.39661610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20758777 PAW double counting = 18923.92004332 -18779.45573416 entropy T*S EENTRO = 0.04994283 eigenvalues EBANDS = -2133.43311965 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49904428 eV energy without entropy = -383.54898711 energy(sigma->0) = -383.51569189 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2163374E-03 (-0.7772926E-06) number of electron 183.9999992 magnetization augmentation part 6.1480337 magnetization Broyden mixing: rms(total) = 0.39330E-03 rms(broyden)= 0.39300E-03 rms(prec ) = 0.45018E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6993 8.4307 5.5021 2.8155 2.8155 2.2155 1.5927 1.5927 1.1475 1.1475 1.2397 1.0459 1.0459 0.9468 0.9468 0.3043 0.7917 0.7917 0.6828 0.6828 0.5291 0.5291 0.5894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.36714612 -Hartree energ DENC = -20551.41145925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20749349 PAW double counting = 18923.83162335 -18779.36733104 entropy T*S EENTRO = 0.04993617 eigenvalues EBANDS = -2133.41837506 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49926062 eV energy without entropy = -383.54919679 energy(sigma->0) = -383.51590601 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1509017E-03 (-0.5457939E-06) number of electron 183.9999992 magnetization augmentation part 6.1480460 magnetization Broyden mixing: rms(total) = 0.18177E-03 rms(broyden)= 0.18083E-03 rms(prec ) = 0.20799E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7101 8.5377 5.8594 3.2399 2.5309 2.0737 2.0737 1.3579 1.3579 1.1723 1.1723 1.1500 1.1500 0.9349 0.9349 0.3043 0.9346 0.5291 0.5291 0.6812 0.6812 0.7692 0.7692 0.5896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.36714612 -Hartree energ DENC = -20551.42695455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20734623 PAW double counting = 18923.86828891 -18779.40408826 entropy T*S EENTRO = 0.04994334 eigenvalues EBANDS = -2133.40279891 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49941152 eV energy without entropy = -383.54935486 energy(sigma->0) = -383.51605930 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3413304E-04 (-0.2093062E-06) number of electron 183.9999992 magnetization augmentation part 6.1480412 magnetization Broyden mixing: rms(total) = 0.17376E-03 rms(broyden)= 0.17351E-03 rms(prec ) = 0.19496E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7063 8.5206 5.9842 3.3137 2.5603 2.0575 2.0575 1.5920 1.5920 1.1661 1.1661 1.2100 1.2100 0.3043 0.9609 0.9609 0.5291 0.5291 0.6826 0.6826 0.8503 0.8503 0.7914 0.7914 0.5897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.36714612 -Hartree energ DENC = -20551.43767900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20744975 PAW double counting = 18923.88990014 -18779.42573240 entropy T*S EENTRO = 0.04994070 eigenvalues EBANDS = -2133.39217656 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49944565 eV energy without entropy = -383.54938635 energy(sigma->0) = -383.51609255 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.3269788E-04 (-0.1620193E-06) number of electron 183.9999992 magnetization augmentation part 6.1480250 magnetization Broyden mixing: rms(total) = 0.12891E-03 rms(broyden)= 0.12872E-03 rms(prec ) = 0.14072E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7216 8.5421 6.3313 3.7187 2.6587 2.3392 1.9891 1.9891 1.1727 1.1727 1.1834 1.1834 1.1546 1.1546 0.9355 0.9355 1.0021 0.3043 0.5291 0.5291 0.6819 0.6819 0.7848 0.7848 0.5900 0.6907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.36714612 -Hartree energ DENC = -20551.45059517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20758126 PAW double counting = 18923.77465334 -18779.31051706 entropy T*S EENTRO = 0.04994482 eigenvalues EBANDS = -2133.37939725 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49947835 eV energy without entropy = -383.54942317 energy(sigma->0) = -383.51612662 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1348760E-04 (-0.6930031E-07) number of electron 183.9999992 magnetization augmentation part 6.1480241 magnetization Broyden mixing: rms(total) = 0.13203E-03 rms(broyden)= 0.13186E-03 rms(prec ) = 0.14134E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7010 8.6166 6.4011 3.7887 2.5404 2.5404 1.8733 1.8733 1.2468 1.2468 1.1753 1.1753 1.1927 1.1927 0.3043 0.9672 0.9672 0.9893 0.5291 0.5291 0.6814 0.6814 0.7686 0.7686 0.7935 0.7935 0.5897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.36714612 -Hartree energ DENC = -20551.45475047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20755448 PAW double counting = 18923.66849151 -18779.20433689 entropy T*S EENTRO = 0.04994318 eigenvalues EBANDS = -2133.37524537 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49949184 eV energy without entropy = -383.54943502 energy(sigma->0) = -383.51613956 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3118294E-05 (-0.2494353E-07) number of electron 183.9999992 magnetization augmentation part 6.1480241 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.36714612 -Hartree energ DENC = -20551.45595908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20754843 PAW double counting = 18923.65917870 -18779.19500143 entropy T*S EENTRO = 0.04994279 eigenvalues EBANDS = -2133.37405609 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49949495 eV energy without entropy = -383.54943775 energy(sigma->0) = -383.51614255 -------------------------------------------------------------------------------------------------------- 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 -57.5858 2 -57.4228 3 -57.9687 4 -57.6536 5 -57.5698 6 -58.0283 7 -93.0675 8 -93.5239 9 -93.0517 10 -92.7872 11 -92.7732 12 -93.1829 13 -93.5809 14 -93.1342 15 -92.8257 16 -92.7905 17 -79.3677 18 -79.7114 19 -80.4340 20 -80.2459 21 -79.5151 22 -79.8123 23 -80.5038 24 -80.3016 25 -71.9778 26 -72.2232 27 -72.2477 28 -71.9388 29 -72.1545 30 -72.3277 31 -41.7030 32 -41.6082 33 -43.4113 34 -41.2202 35 -41.1750 36 -41.2808 37 -41.7660 38 -41.8006 39 -41.7350 40 -44.7563 41 -44.6885 42 -39.7556 43 -39.7369 44 -39.7017 45 -39.7701 46 -39.7216 47 -39.8009 48 -42.9183 49 -42.9345 50 -42.9116 51 -42.9690 52 -41.7721 53 -41.6851 54 -43.5472 55 -41.3897 56 -41.3296 57 -41.4757 58 -41.8216 59 -41.8518 60 -41.8000 61 -44.8270 62 -44.7437 63 -39.9162 64 -39.8369 65 -39.8481 66 -39.8283 67 -39.7403 68 -39.7988 69 -42.9043 70 -42.9082 71 -43.0366 72 -43.0544 E-fermi : -5.1837 XC(G=0): -1.0349 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0669 2.00000 2 -25.0089 2.00000 3 -24.5195 2.00000 4 -24.4513 2.00000 5 -24.1620 2.00000 6 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-0.003 8.442 -0.002 0.005 -18.654 0.003 0.003 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.641 total augmentation occupancy for first ion, spin component: 1 7.248 -3.070 0.101 0.203 -0.038 0.015 0.032 -0.006 -3.070 1.328 -0.076 -0.160 0.037 -0.008 -0.018 0.004 0.101 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.005 0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.038 0.037 -0.004 0.001 1.599 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 5023.44816 3841.14410 5329.76198 626.18474 -454.64987 1362.04552 Hartree 7007.63213 5973.18835 7570.64241 526.95825 -382.13436 1314.55965 E(xc) -723.83399 -724.09909 -723.90311 0.27793 -0.29708 -0.07845 Local -14022.72759-11803.35655-14867.61909 -1145.22875 815.09476 -2678.48331 n-local -65.30383 -62.96146 -64.65905 -0.03534 -0.29686 -1.36434 augment 10.96336 10.20324 10.07375 -0.36036 1.46492 -0.05233 Kinetic 2746.12261 2742.12060 2721.81748 -7.57109 20.75969 3.44974 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.9364055 -10.9980676 -11.1228803 0.2253730 -0.0587995 0.0764786 in kB -1.9468957 -1.9578727 -1.9800919 0.0401208 -0.0104675 0.0136147 external PRESSURE = -1.9616201 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 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-.195E+01 0.539E+01 -.432E+01 -.478E-04 0.138E-03 -.818E-04 ----------------------------------------------------------------------------------------------- 0.395E+02 -.588E+02 -.319E+02 -.284E-12 0.853E-13 -.163E-12 -.395E+02 0.588E+02 0.320E+02 -.154E-03 -.444E-02 0.313E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.23018 10.56471 4.71039 0.006733 -0.001198 -0.001524 7.78906 7.96163 3.97788 -0.002001 -0.005338 0.004413 3.88317 9.14034 3.22923 -0.000461 0.000601 -0.001550 19.57566 12.75174 7.47980 0.009367 0.010436 -0.000997 16.68055 11.59814 7.50004 0.014434 0.000472 0.014336 18.07759 15.49379 7.47786 -0.000570 0.001633 -0.000728 7.84805 9.82512 4.08364 0.001842 -0.004038 -0.006509 4.82965 10.73447 3.49523 0.000221 -0.001572 0.003003 10.59273 10.80939 5.22486 -0.011049 -0.007386 -0.005323 13.26569 9.51860 5.23380 0.002811 -0.006700 0.000265 11.02306 8.46689 7.09024 -0.001778 -0.004812 0.005150 18.39182 11.47536 6.76128 0.010600 -0.000475 0.005477 19.50519 14.48467 6.80699 -0.004872 -0.000671 -0.005046 19.29973 8.42280 6.70704 0.018969 0.005967 0.017855 17.35357 6.39364 5.65085 -0.011090 0.040021 0.015058 17.19882 7.31234 8.57398 0.035378 0.004475 0.084367 8.22568 10.48680 2.61637 -0.002198 -0.011743 -0.008985 9.04834 10.23030 5.14704 0.000752 0.000637 -0.002273 5.56514 11.25085 2.08127 0.000080 0.000726 -0.001416 3.76970 11.95748 3.89967 0.003673 -0.001558 0.004262 18.32048 11.64093 5.11598 -0.011717 0.005782 0.011767 18.98304 9.98063 7.12546 0.007462 0.005516 -0.004842 19.37746 14.26928 5.14956 0.013787 -0.001468 0.001246 20.93325 15.31199 7.04204 0.008173 0.005321 -0.000239 11.63458 9.55093 5.84872 -0.008230 -0.002204 0.006363 10.14909 9.22273 8.37157 -0.002533 0.000209 0.000062 13.92265 11.11317 5.32513 -0.015792 0.012483 -0.018722 17.94042 7.37911 6.98015 -0.005954 -0.019854 -0.059999 18.25628 7.68783 9.88019 -0.013946 -0.002921 -0.019743 18.40370 5.14077 5.09118 0.000783 -0.009196 -0.006891 5.88215 9.99245 5.58753 -0.002125 0.000856 0.000369 6.46571 11.58132 5.07285 0.000960 0.002689 -0.003499 7.46031 10.88943 2.15475 -0.000484 0.000086 -0.002576 7.63458 7.50171 4.96532 -0.004433 -0.005821 0.004874 8.74064 7.58087 3.57652 -0.001697 -0.001010 0.001113 6.98604 7.61934 3.30750 -0.003955 0.002395 -0.000883 3.08774 9.26427 2.47840 -0.000580 0.002579 -0.001273 3.41707 8.78541 4.16205 -0.001962 0.004019 -0.002390 4.55549 8.34425 2.87503 -0.003799 -0.001692 -0.000557 5.00981 11.71295 1.43356 -0.002164 0.002182 -0.000498 2.91792 11.71031 4.29035 0.002430 -0.003588 0.000265 11.08374 11.20860 3.87664 0.005558 0.006037 -0.000995 10.55809 11.98592 6.13995 0.000016 0.009335 0.010515 13.98785 8.47220 6.02411 -0.001579 0.000111 -0.006362 13.33061 9.17261 3.78352 -0.006499 -0.014822 -0.020972 10.07870 7.48364 6.48636 0.001712 0.000991 -0.002742 12.20703 7.78171 7.67970 -0.000090 -0.000075 -0.003374 9.20063 9.55268 8.20748 -0.002695 -0.002873 -0.003862 10.62902 9.83095 9.03145 -0.002704 0.001135 -0.001445 14.61238 11.41259 4.63923 0.003499 -0.009156 -0.019930 14.09791 11.55749 6.22327 -0.033318 0.001804 -0.003868 19.45168 12.78252 8.57600 0.001953 -0.000458 -0.001186 20.59756 12.37651 7.29292 0.009259 0.005692 -0.001128 18.69152 12.48770 4.78886 -0.002701 -0.003245 -0.000477 16.68334 11.39946 8.58171 0.009943 0.008365 0.021225 16.02160 10.85778 7.02241 0.024618 -0.014429 0.015225 16.24591 12.59659 7.33499 0.005064 -0.001468 0.007017 18.05451 16.50230 7.03675 0.001034 0.000553 0.000672 18.13882 15.60430 8.57204 0.001183 0.002571 -0.002062 17.11534 15.01073 7.24989 0.002128 0.002197 0.002093 19.61662 15.01758 4.58009 0.002041 -0.000521 -0.000988 20.94359 16.01286 7.71117 -0.000085 0.005666 0.003452 19.64627 8.32156 5.25578 -0.003820 0.001184 0.003153 20.47585 8.01520 7.52909 -0.002440 0.003091 -0.002590 16.10010 5.75485 6.14395 -0.001190 0.001662 0.001583 17.10822 7.25183 4.45729 0.000968 -0.003333 0.008393 16.08407 8.30022 8.66992 -0.012187 -0.000248 0.000532 16.68428 5.92365 8.75209 0.000014 -0.005446 -0.004246 18.45359 8.66017 10.10454 -0.005342 -0.016846 -0.007920 19.06736 7.10575 10.07741 -0.015757 0.014081 -0.004731 19.14224 5.36205 4.42761 -0.000652 0.002582 -0.008713 18.69016 4.38533 5.70960 -0.002996 -0.009979 -0.000050 ----------------------------------------------------------------------------------- total drift: 0.022571 -0.043925 0.013581 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4994949549 eV energy without entropy= -383.5494377476 energy(sigma->0) = -383.51614255 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.492 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.493 0.013 2.178 5 0.673 1.506 0.017 2.196 6 0.672 1.504 0.017 2.193 7 0.667 0.960 0.333 1.960 8 0.672 0.958 0.317 1.948 9 0.677 0.961 0.266 1.905 10 0.679 0.984 0.239 1.902 11 0.679 0.981 0.235 1.895 12 0.666 0.960 0.335 1.961 13 0.672 0.959 0.318 1.949 14 0.673 0.966 0.275 1.914 15 0.679 0.981 0.236 1.895 16 0.679 0.979 0.237 1.896 17 1.244 2.950 0.010 4.204 18 1.236 2.970 0.005 4.211 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.948 0.010 4.202 22 1.234 2.977 0.005 4.216 23 1.242 2.953 0.010 4.204 24 1.245 2.944 0.010 4.199 25 0.974 2.194 0.006 3.174 26 0.964 2.234 0.014 3.212 27 0.964 2.236 0.014 3.214 28 0.975 2.195 0.006 3.176 29 0.961 2.239 0.014 3.215 30 0.964 2.233 0.014 3.211 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 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 0.160 0.004 0.000 0.164 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 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 33.10 55.77 3.03 91.90 total amount of memory used by VASP MPI-rank0 563005. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7973. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 735.733 User time (sec): 663.377 System time (sec): 72.356 Elapsed time (sec): 737.268 Maximum memory used (kb): 1307564. Average memory used (kb): N/A Minor page faults: 385114 Major page faults: 0 Voluntary context switches: 13162