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 07:00:01 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 0.220 0.526 0.333- 31 1.10 32 1.11 8 1.85 7 1.87 2 0.273 0.395 0.288- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.142 0.454 0.235- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.656 0.646 0.478- 53 1.08 52 1.15 12 1.71 13 1.87 5 0.582 0.593 0.553- 55 1.15 12 1.93 6 0.590 0.777 0.476- 60 1.10 59 1.11 58 1.11 13 1.91 7 0.274 0.488 0.292- 18 1.65 17 1.66 2 1.87 1 1.87 8 0.174 0.534 0.252- 20 1.65 19 1.67 1 1.85 3 1.87 9 0.364 0.540 0.367- 42 1.45 51 1.47 43 1.48 18 1.64 25 1.75 27 2.22 10 0.436 0.462 0.327- 45 1.51 25 1.79 11 0.378 0.419 0.498- 47 1.49 46 1.50 26 1.73 25 1.74 12 0.620 0.583 0.451- 22 1.67 4 1.71 21 1.87 5 1.93 13 0.640 0.729 0.430- 24 1.66 23 1.68 4 1.87 6 1.91 14 0.633 0.422 0.429- 64 1.46 63 1.54 22 1.63 28 1.77 15 0.566 0.323 0.359- 65 1.49 66 1.50 28 1.67 30 1.76 16 0.561 0.368 0.557- 67 1.51 68 1.53 29 1.61 28 1.87 17 0.286 0.515 0.190- 33 0.99 7 1.66 18 0.312 0.514 0.363- 9 1.64 7 1.65 19 0.199 0.564 0.161- 40 0.98 8 1.67 20 0.138 0.592 0.284- 41 0.98 8 1.65 21 0.588 0.590 0.344- 54 1.05 12 1.87 22 0.629 0.501 0.453- 14 1.63 12 1.67 23 0.638 0.714 0.320- 61 0.97 13 1.68 24 0.685 0.775 0.447- 62 0.95 13 1.66 25 0.392 0.470 0.407- 11 1.74 9 1.75 10 1.79 26 0.349 0.458 0.583- 48 1.01 49 1.02 11 1.73 27 0.414 0.572 0.267- 42 1.06 51 1.23 9 2.22 28 0.585 0.370 0.442- 15 1.67 14 1.77 16 1.87 29 0.597 0.386 0.633- 69 1.02 70 1.03 16 1.61 30 0.600 0.258 0.315- 71 1.01 72 1.01 15 1.76 31 0.209 0.498 0.391- 1 1.10 32 0.229 0.577 0.356- 1 1.11 33 0.262 0.542 0.162- 17 0.99 34 0.267 0.371 0.352- 2 1.10 35 0.304 0.375 0.261- 2 1.10 36 0.246 0.379 0.243- 2 1.10 37 0.115 0.462 0.185- 3 1.10 38 0.126 0.438 0.298- 3 1.10 39 0.164 0.413 0.212- 3 1.10 40 0.179 0.584 0.117- 19 0.98 41 0.109 0.579 0.310- 20 0.98 42 0.380 0.558 0.280- 27 1.06 9 1.45 43 0.365 0.597 0.431- 9 1.48 44 0.479 0.443 0.405- 45 0.450 0.423 0.245- 10 1.51 46 0.347 0.368 0.456- 11 1.50 47 0.420 0.387 0.532- 11 1.49 48 0.319 0.476 0.568- 26 1.01 49 0.365 0.491 0.623- 26 1.02 50 0.481 0.552 0.310- 51 0.396 0.590 0.337- 27 1.23 9 1.47 52 0.641 0.642 0.548- 4 1.15 53 0.691 0.633 0.470- 4 1.08 54 0.606 0.622 0.302- 21 1.05 55 0.575 0.598 0.629- 5 1.15 56 0.595 0.514 0.532- 57 0.545 0.617 0.497- 58 0.589 0.828 0.447- 6 1.11 59 0.592 0.783 0.550- 6 1.11 60 0.557 0.754 0.463- 6 1.10 61 0.641 0.753 0.282- 23 0.97 62 0.685 0.806 0.495- 24 0.95 63 0.642 0.418 0.329- 14 1.54 64 0.671 0.403 0.483- 14 1.46 65 0.524 0.291 0.390- 15 1.49 66 0.558 0.366 0.279- 15 1.50 67 0.523 0.417 0.568- 16 1.51 68 0.543 0.296 0.564- 16 1.53 69 0.601 0.434 0.655- 29 1.02 70 0.623 0.358 0.654- 29 1.03 71 0.624 0.270 0.272- 30 1.01 72 0.609 0.219 0.355- 30 1.01 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) 0.220224380 0.526176330 0.332669360 0.272766180 0.395112660 0.287759200 0.142026740 0.454304150 0.234797600 0.656043400 0.645949130 0.477784160 0.581772970 0.592965780 0.553413810 0.590074720 0.776675180 0.476375110 0.273506790 0.488400010 0.292038880 0.173744880 0.533652640 0.252405280 0.363958880 0.540270400 0.367371320 0.435790290 0.461957320 0.326696640 0.378255760 0.418956560 0.497554650 0.619765620 0.583273660 0.450774370 0.640166280 0.729024060 0.430385690 0.632542930 0.421703380 0.429467810 0.566405370 0.322580970 0.358600360 0.560950060 0.368127750 0.556736660 0.285532230 0.515041970 0.190287620 0.312085430 0.514138160 0.362710040 0.198502100 0.563746530 0.161128560 0.138148170 0.591765030 0.284282680 0.587632430 0.589900270 0.344012210 0.629313410 0.501272530 0.453439960 0.637604440 0.714127710 0.320244710 0.685399720 0.775129380 0.446930920 0.392294280 0.469761980 0.407287580 0.349211980 0.457721190 0.582810710 0.413664040 0.572288380 0.266603590 0.585103420 0.370302690 0.441733510 0.596837890 0.386464790 0.633097450 0.599573530 0.257617020 0.314988310 0.209064370 0.497687190 0.391420820 0.229221860 0.576923700 0.355758560 0.261766000 0.542219600 0.161773320 0.267153440 0.370832420 0.352289210 0.304159260 0.374909970 0.261261040 0.245818230 0.379249700 0.242857170 0.115414090 0.461889000 0.185240500 0.126275610 0.438192290 0.297754880 0.163655890 0.413370020 0.212012580 0.178761570 0.584234720 0.116842720 0.109212480 0.579203560 0.309716570 0.380111270 0.558430000 0.279689890 0.365494070 0.596877320 0.431361270 0.478701600 0.443378600 0.404616430 0.449632960 0.423143260 0.245088900 0.347394330 0.368485530 0.456396640 0.419901360 0.386912920 0.531525800 0.318675150 0.475721510 0.568133530 0.365165370 0.490750550 0.623385920 0.480627940 0.552377420 0.309831260 0.396248810 0.590452110 0.337085740 0.640506580 0.642244760 0.547849360 0.690951180 0.633473130 0.469860260 0.605773250 0.622202650 0.302357210 0.575147060 0.598234260 0.628559250 0.594886170 0.514225820 0.532447720 0.544682400 0.616630150 0.497027310 0.588933910 0.827549150 0.447031590 0.592231310 0.783000470 0.549655290 0.557124380 0.754258850 0.462913800 0.641438110 0.752795780 0.281562590 0.685248280 0.806415800 0.494785480 0.641839060 0.418390950 0.328663480 0.671437420 0.402764410 0.482550200 0.524463390 0.290850030 0.390154690 0.557780240 0.365512440 0.278538600 0.522916120 0.417006600 0.567661950 0.543378290 0.296475630 0.564367830 0.601104340 0.434158820 0.654609440 0.623429540 0.357875680 0.653505410 0.624253910 0.270264410 0.271971780 0.608799130 0.219324370 0.355302680 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) 0.22022438 0.52617633 0.33266936 0.27276618 0.39511266 0.28775920 0.14202674 0.45430415 0.23479760 0.65604340 0.64594913 0.47778416 0.58177297 0.59296578 0.55341381 0.59007472 0.77667518 0.47637511 0.27350679 0.48840001 0.29203888 0.17374488 0.53365264 0.25240528 0.36395888 0.54027040 0.36737132 0.43579029 0.46195732 0.32669664 0.37825576 0.41895656 0.49755465 0.61976562 0.58327366 0.45077437 0.64016628 0.72902406 0.43038569 0.63254293 0.42170338 0.42946781 0.56640537 0.32258097 0.35860036 0.56095006 0.36812775 0.55673666 0.28553223 0.51504197 0.19028762 0.31208543 0.51413816 0.36271004 0.19850210 0.56374653 0.16112856 0.13814817 0.59176503 0.28428268 0.58763243 0.58990027 0.34401221 0.62931341 0.50127253 0.45343996 0.63760444 0.71412771 0.32024471 0.68539972 0.77512938 0.44693092 0.39229428 0.46976198 0.40728758 0.34921198 0.45772119 0.58281071 0.41366404 0.57228838 0.26660359 0.58510342 0.37030269 0.44173351 0.59683789 0.38646479 0.63309745 0.59957353 0.25761702 0.31498831 0.20906437 0.49768719 0.39142082 0.22922186 0.57692370 0.35575856 0.26176600 0.54221960 0.16177332 0.26715344 0.37083242 0.35228921 0.30415926 0.37490997 0.26126104 0.24581823 0.37924970 0.24285717 0.11541409 0.46188900 0.18524050 0.12627561 0.43819229 0.29775488 0.16365589 0.41337002 0.21201258 0.17876157 0.58423472 0.11684272 0.10921248 0.57920356 0.30971657 0.38011127 0.55843000 0.27968989 0.36549407 0.59687732 0.43136127 0.47870160 0.44337860 0.40461643 0.44963296 0.42314326 0.24508890 0.34739433 0.36848553 0.45639664 0.41990136 0.38691292 0.53152580 0.31867515 0.47572151 0.56813353 0.36516537 0.49075055 0.62338592 0.48062794 0.55237742 0.30983126 0.39624881 0.59045211 0.33708574 0.64050658 0.64224476 0.54784936 0.69095118 0.63347313 0.46986026 0.60577325 0.62220265 0.30235721 0.57514706 0.59823426 0.62855925 0.59488617 0.51422582 0.53244772 0.54468240 0.61663015 0.49702731 0.58893391 0.82754915 0.44703159 0.59223131 0.78300047 0.54965529 0.55712438 0.75425885 0.46291380 0.64143811 0.75279578 0.28156259 0.68524828 0.80641580 0.49478548 0.64183906 0.41839095 0.32866348 0.67143742 0.40276441 0.48255020 0.52446339 0.29085003 0.39015469 0.55778024 0.36551244 0.27853860 0.52291612 0.41700660 0.56766195 0.54337829 0.29647563 0.56436783 0.60110434 0.43415882 0.65460944 0.62342954 0.35787568 0.65350541 0.62425391 0.27026441 0.27197178 0.60879913 0.21932437 0.35530268 position of ions in cartesian coordinates (Angst): 6.60673140 10.52352660 4.99004040 8.18298540 7.90225320 4.31638800 4.26080220 9.08608300 3.52196400 19.68130200 12.91898260 7.16676240 17.45318910 11.85931560 8.30120715 17.70224160 15.53350360 7.14562665 8.20520370 9.76800020 4.38058320 5.21234640 10.67305280 3.78607920 10.91876640 10.80540800 5.51056980 13.07370870 9.23914640 4.90044960 11.34767280 8.37913120 7.46331975 18.59296860 11.66547320 6.76161555 19.20498840 14.58048120 6.45578535 18.97628790 8.43406760 6.44201715 16.99216110 6.45161940 5.37900540 16.82850180 7.36255500 8.35104990 8.56596690 10.30083940 2.85431430 9.36256290 10.28276320 5.44065060 5.95506300 11.27493060 2.41692840 4.14444510 11.83530060 4.26424020 17.62897290 11.79800540 5.16018315 18.87940230 10.02545060 6.80159940 19.12813320 14.28255420 4.80367065 20.56199160 15.50258760 6.70396380 11.76882840 9.39523960 6.10931370 10.47635940 9.15442380 8.74216065 12.40992120 11.44576760 3.99905385 17.55310260 7.40605380 6.62600265 17.90513670 7.72929580 9.49646175 17.98720590 5.15234040 4.72482465 6.27193110 9.95374380 5.87131230 6.87665580 11.53847400 5.33637840 7.85298000 10.84439200 2.42659980 8.01460320 7.41664840 5.28433815 9.12477780 7.49819940 3.91891560 7.37454690 7.58499400 3.64285755 3.46242270 9.23778000 2.77860750 3.78826830 8.76384580 4.46632320 4.90967670 8.26740040 3.18018870 5.36284710 11.68469440 1.75264080 3.27637440 11.58407120 4.64574855 11.40333810 11.16860000 4.19534835 10.96482210 11.93754640 6.47041905 14.36104800 8.86757200 6.06924645 13.48898880 8.46286520 3.67633350 10.42182990 7.36971060 6.84594960 12.59704080 7.73825840 7.97288700 9.56025450 9.51443020 8.52200295 10.95496110 9.81501100 9.35078880 14.41883820 11.04754840 4.64746890 11.88746430 11.80904220 5.05628610 19.21519740 12.84489520 8.21774040 20.72853540 12.66946260 7.04790390 18.17319750 12.44405300 4.53535815 17.25441180 11.96468520 9.42838875 17.84658510 10.28451640 7.98671580 16.34047200 12.33260300 7.45540965 17.66801730 16.55098300 6.70547385 17.76693930 15.66000940 8.24482935 16.71373140 15.08517700 6.94370700 19.24314330 15.05591560 4.22343885 20.55744840 16.12831600 7.42178220 19.25517180 8.36781900 4.92995220 20.14312260 8.05528820 7.23825300 15.73390170 5.81700060 5.85232035 16.73340720 7.31024880 4.17807900 15.68748360 8.34013200 8.51492925 16.30134870 5.92951260 8.46551745 18.03313020 8.68317640 9.81914160 18.70288620 7.15751360 9.80258115 18.72761730 5.40528820 4.07957670 18.26397390 4.38648740 5.32954020 -------------------------------------------------------------------------------------------------------- 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 563000. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7968. 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 2382 Maximum index for augmentation-charges 1428 (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) : 0.1429639E+04 (-0.4411153E+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 = 14623.68277520 -Hartree energ DENC = -20168.52376608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.68690824 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02067303 eigenvalues EBANDS = -1094.07766884 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1429.63887373 eV energy without entropy = 1429.61820070 energy(sigma->0) = 1429.63198272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1194981E+04 (-0.1122719E+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 = 14623.68277520 -Hartree energ DENC = -20168.52376608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.68690824 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02056658 eigenvalues EBANDS = -2289.05852749 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 234.65790863 eV energy without entropy = 234.63734205 energy(sigma->0) = 234.65105310 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5770886E+03 (-0.5725795E+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 = 14623.68277520 -Hartree energ DENC = -20168.52376608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.68690824 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2866.13815710 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -342.43069175 eV energy without entropy = -342.44228756 energy(sigma->0) = -342.43455702 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6972922E+02 (-0.6918965E+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 = 14623.68277520 -Hartree energ DENC = -20168.52376608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.68690824 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2935.86737460 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.15990925 eV energy without entropy = -412.17150506 energy(sigma->0) = -412.16377452 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1634265E+01 (-0.1628424E+01) number of electron 183.9999945 magnetization augmentation part 8.0271466 magnetization Broyden mixing: rms(total) = 0.41418E+01 rms(broyden)= 0.41392E+01 rms(prec ) = 0.42976E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.68277520 -Hartree energ DENC = -20168.52376608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.68690824 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2937.50163991 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.79417456 eV energy without entropy = -413.80577037 energy(sigma->0) = -413.79803983 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.4284061E+02 (-0.1410983E+02) number of electron 183.9999953 magnetization augmentation part 6.1027666 magnetization Broyden mixing: rms(total) = 0.20195E+01 rms(broyden)= 0.20187E+01 rms(prec ) = 0.20561E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1327 1.1327 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.68277520 -Hartree energ DENC = -20574.46060879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 446.64115520 PAW double counting = 9936.07523719 -9790.17409355 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2507.97132794 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.95356129 eV energy without entropy = -370.96515710 energy(sigma->0) = -370.95742656 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3119767E+01 (-0.1161815E+01) number of electron 183.9999952 magnetization augmentation part 5.8831389 magnetization Broyden mixing: rms(total) = 0.10107E+01 rms(broyden)= 0.10105E+01 rms(prec ) = 0.10355E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2601 1.2601 1.2601 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.68277520 -Hartree energ DENC = -20698.87742093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 453.62132228 PAW double counting = 14445.04863951 -14299.61698656 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2386.94542506 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -367.83379415 eV energy without entropy = -367.84538996 energy(sigma->0) = -367.83765942 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1352901E+01 (-0.1668900E+00) number of electron 183.9999951 magnetization augmentation part 5.9360002 magnetization Broyden mixing: rms(total) = 0.42846E+00 rms(broyden)= 0.42843E+00 rms(prec ) = 0.44708E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4773 2.2987 1.0666 1.0666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.68277520 -Hartree energ DENC = -20772.30958505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.44142377 PAW double counting = 16579.87995265 -16434.65689584 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2315.77186578 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -366.48089365 eV energy without entropy = -366.49248946 energy(sigma->0) = -366.48475892 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5481530E+00 (-0.6544695E-01) number of electron 183.9999951 magnetization augmentation part 5.9250663 magnetization Broyden mixing: rms(total) = 0.92082E-01 rms(broyden)= 0.92020E-01 rms(prec ) = 0.11296E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3824 2.2839 1.0416 1.0416 1.1624 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.68277520 -Hartree energ DENC = -20853.40980511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.31030572 PAW double counting = 18242.57906223 -18097.57320816 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2237.77517197 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.93274068 eV energy without entropy = -365.94433649 energy(sigma->0) = -365.93660595 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.5590153E-01 (-0.9979092E-02) number of electron 183.9999951 magnetization augmentation part 5.9122192 magnetization Broyden mixing: rms(total) = 0.66766E-01 rms(broyden)= 0.66748E-01 rms(prec ) = 0.84515E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3772 2.1808 0.8506 1.0964 1.0964 1.6616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.68277520 -Hartree energ DENC = -20875.09127085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.81855272 PAW double counting = 18256.33975071 -18111.30674434 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2216.57320400 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.87683915 eV energy without entropy = -365.88843496 energy(sigma->0) = -365.88070442 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3549067E-01 (-0.2346157E-02) number of electron 183.9999951 magnetization augmentation part 5.9081719 magnetization Broyden mixing: rms(total) = 0.37764E-01 rms(broyden)= 0.37757E-01 rms(prec ) = 0.54995E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4501 2.3337 2.3337 0.9126 0.9126 1.1038 1.1038 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.68277520 -Hartree energ DENC = -20894.37609442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.12478916 PAW double counting = 18239.36711471 -18094.27006930 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2197.62316524 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.84134848 eV energy without entropy = -365.85294429 energy(sigma->0) = -365.84521375 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2097278E-01 (-0.1503850E-02) number of electron 183.9999951 magnetization augmentation part 5.9074649 magnetization Broyden mixing: rms(total) = 0.20114E-01 rms(broyden)= 0.20110E-01 rms(prec ) = 0.34465E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5065 2.9016 2.4906 1.1327 1.1327 0.9754 0.9561 0.9561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.68277520 -Hartree energ DENC = -20915.69544721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.45482856 PAW double counting = 18220.40501859 -18075.25992610 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2176.66092615 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.82037571 eV energy without entropy = -365.83197152 energy(sigma->0) = -365.82424098 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.9809200E-03 (-0.1459157E-02) number of electron 183.9999951 magnetization augmentation part 5.9052123 magnetization Broyden mixing: rms(total) = 0.15114E-01 rms(broyden)= 0.15109E-01 rms(prec ) = 0.23570E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4955 3.1806 2.4842 1.2310 1.2310 1.0482 1.0482 0.8704 0.8704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.68277520 -Hartree energ DENC = -20934.02526610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.69635091 PAW double counting = 18201.94782201 -18056.77379311 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2158.60058510 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.81939479 eV energy without entropy = -365.83099060 energy(sigma->0) = -365.82326006 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1163938E-01 (-0.6888748E-03) number of electron 183.9999951 magnetization augmentation part 5.9052772 magnetization Broyden mixing: rms(total) = 0.10290E-01 rms(broyden)= 0.10285E-01 rms(prec ) = 0.15743E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6105 3.9215 2.5069 1.9717 1.1261 1.1261 0.9904 0.9904 0.9305 0.9305 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.68277520 -Hartree energ DENC = -20945.22785727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.77720173 PAW double counting = 18184.55882794 -18039.37450985 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2147.50077332 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.83103417 eV energy without entropy = -365.84262998 energy(sigma->0) = -365.83489944 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1226817E-01 (-0.3687851E-03) number of electron 183.9999951 magnetization augmentation part 5.9042209 magnetization Broyden mixing: rms(total) = 0.54734E-02 rms(broyden)= 0.54702E-02 rms(prec ) = 0.85204E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7337 5.2962 2.4662 2.4662 1.0853 1.0853 1.0234 1.0234 1.0078 1.0078 0.8753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.68277520 -Hartree energ DENC = -20955.75041075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.84868137 PAW double counting = 18176.04364680 -18030.85472086 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2137.06657550 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.84330234 eV energy without entropy = -365.85489815 energy(sigma->0) = -365.84716761 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.8410499E-02 (-0.1950286E-03) number of electron 183.9999951 magnetization augmentation part 5.9038953 magnetization Broyden mixing: rms(total) = 0.44062E-02 rms(broyden)= 0.44041E-02 rms(prec ) = 0.59812E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7144 5.6719 2.6941 2.4035 1.1936 1.1936 1.1018 0.8986 0.8986 0.9963 0.9963 0.8108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.68277520 -Hartree energ DENC = -20960.95200300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.87701628 PAW double counting = 18176.08870486 -18030.89814524 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2131.90336234 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.85171283 eV energy without entropy = -365.86330865 energy(sigma->0) = -365.85557811 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.8469612E-02 (-0.5755658E-04) number of electron 183.9999951 magnetization augmentation part 5.9043575 magnetization Broyden mixing: rms(total) = 0.31539E-02 rms(broyden)= 0.31529E-02 rms(prec ) = 0.42417E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7826 6.1837 2.8650 2.5258 1.8167 0.9798 0.9798 1.1317 1.1317 1.0289 0.8578 0.9449 0.9449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.68277520 -Hartree energ DENC = -20962.44621986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.86613452 PAW double counting = 18179.72677063 -18034.53586247 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2130.40708187 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.86018245 eV energy without entropy = -365.87177826 energy(sigma->0) = -365.86404772 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.8148023E-02 (-0.5592383E-04) number of electron 183.9999951 magnetization augmentation part 5.9042074 magnetization Broyden mixing: rms(total) = 0.17895E-02 rms(broyden)= 0.17890E-02 rms(prec ) = 0.24588E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8515 6.9784 3.3828 2.3217 2.3217 1.2209 1.2209 0.9018 0.9018 1.0597 1.0597 0.8026 0.9488 0.9488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.68277520 -Hartree energ DENC = -20963.76942160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.86095878 PAW double counting = 18187.27342305 -18042.08280086 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2129.08656644 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.86833047 eV energy without entropy = -365.87992628 energy(sigma->0) = -365.87219574 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3596470E-02 (-0.1742318E-04) number of electron 183.9999951 magnetization augmentation part 5.9040052 magnetization Broyden mixing: rms(total) = 0.13506E-02 rms(broyden)= 0.13503E-02 rms(prec ) = 0.17435E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8562 7.2246 3.6955 2.4176 2.4176 1.3068 1.3068 0.9800 0.9800 1.0510 1.0510 0.9309 0.9309 0.8698 0.8245 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.68277520 -Hartree energ DENC = -20964.29594683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.85391542 PAW double counting = 18187.52945786 -18042.33830712 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2128.55712287 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.87192694 eV energy without entropy = -365.88352275 energy(sigma->0) = -365.87579221 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1950031E-02 (-0.8908982E-05) number of electron 183.9999951 magnetization augmentation part 5.9039496 magnetization Broyden mixing: rms(total) = 0.83728E-03 rms(broyden)= 0.83688E-03 rms(prec ) = 0.11167E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8638 7.4759 4.0465 2.3935 2.3935 1.4199 1.4199 1.1511 1.1511 0.9345 0.9345 0.9284 0.9284 1.0475 0.9154 0.8175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.68277520 -Hartree energ DENC = -20964.54408105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.85200685 PAW double counting = 18187.75321107 -18042.56190203 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2128.30918841 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.87387697 eV energy without entropy = -365.88547278 energy(sigma->0) = -365.87774224 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.1008665E-02 (-0.3528481E-05) number of electron 183.9999951 magnetization augmentation part 5.9039430 magnetization Broyden mixing: rms(total) = 0.65944E-03 rms(broyden)= 0.65916E-03 rms(prec ) = 0.84289E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9211 7.7794 4.6239 2.6379 2.6379 1.7584 1.0705 1.0705 1.3435 0.9943 0.9943 0.9505 0.9505 1.0416 1.0416 1.0447 0.7974 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.68277520 -Hartree energ DENC = -20964.68241591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.85085728 PAW double counting = 18187.08131908 -18041.89010957 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2128.17061312 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.87488564 eV energy without entropy = -365.88648145 energy(sigma->0) = -365.87875091 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.8576932E-03 (-0.4342700E-05) number of electron 183.9999951 magnetization augmentation part 5.9039734 magnetization Broyden mixing: rms(total) = 0.35468E-03 rms(broyden)= 0.35445E-03 rms(prec ) = 0.46168E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9366 8.1061 5.1251 2.6334 2.6334 1.9656 1.2524 1.2524 1.2237 1.2237 0.9649 0.9649 0.9216 0.9216 1.0153 1.0153 0.9057 0.7964 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.68277520 -Hartree energ DENC = -20964.77668062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.85022068 PAW double counting = 18186.32841087 -18041.13693896 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2128.07683190 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.87574333 eV energy without entropy = -365.88733914 energy(sigma->0) = -365.87960860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2146786E-03 (-0.7762606E-06) number of electron 183.9999951 magnetization augmentation part 5.9039122 magnetization Broyden mixing: rms(total) = 0.32346E-03 rms(broyden)= 0.32326E-03 rms(prec ) = 0.39293E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9312 8.2511 5.3429 2.9387 2.5110 1.9913 1.0985 1.0985 1.4151 1.4151 0.9463 0.9463 1.1387 0.9946 0.9946 0.9634 0.9634 0.9452 0.8061 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.68277520 -Hartree energ DENC = -20964.81872995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.85025818 PAW double counting = 18186.61249225 -18041.42128181 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2128.03477328 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.87595801 eV energy without entropy = -365.88755382 energy(sigma->0) = -365.87982328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1611039E-03 (-0.4452023E-06) number of electron 183.9999951 magnetization augmentation part 5.9039103 magnetization Broyden mixing: rms(total) = 0.18384E-03 rms(broyden)= 0.18379E-03 rms(prec ) = 0.23645E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9382 8.3726 5.6568 3.0947 2.4445 2.2333 1.2101 1.2101 1.4970 1.2895 1.2895 0.9523 0.9523 0.9363 0.9363 1.0902 0.9925 0.9925 0.8814 0.7946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.68277520 -Hartree energ DENC = -20964.84862201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.85020482 PAW double counting = 18186.28043553 -18041.08917163 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2128.00504242 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.87611911 eV energy without entropy = -365.88771492 energy(sigma->0) = -365.87998438 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.8558947E-04 (-0.3301413E-06) number of electron 183.9999951 magnetization augmentation part 5.9039250 magnetization Broyden mixing: rms(total) = 0.16939E-03 rms(broyden)= 0.16925E-03 rms(prec ) = 0.19986E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9568 8.3743 5.9663 3.4805 2.5688 2.3230 1.5945 1.5945 1.1242 1.1242 1.3457 0.9614 0.9614 1.0341 1.0341 0.9270 0.9270 1.0358 1.0358 0.9221 0.8017 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.68277520 -Hartree energ DENC = -20964.86723695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.85013199 PAW double counting = 18186.13587326 -18040.94460203 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2127.98644757 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.87620470 eV energy without entropy = -365.88780051 energy(sigma->0) = -365.88006997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.6100235E-04 (-0.2094392E-06) number of electron 183.9999951 magnetization augmentation part 5.9039114 magnetization Broyden mixing: rms(total) = 0.12358E-03 rms(broyden)= 0.12355E-03 rms(prec ) = 0.14057E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9959 8.5445 6.4174 4.0013 2.5856 2.4858 2.0133 1.2042 1.2042 1.3564 1.3564 1.2290 1.2290 0.9565 0.9565 0.9278 0.9278 0.9915 0.9915 0.8039 0.8692 0.8625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.68277520 -Hartree energ DENC = -20964.88120683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.85025824 PAW double counting = 18186.09380689 -18040.90255139 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2127.97264921 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.87626570 eV energy without entropy = -365.88786151 energy(sigma->0) = -365.88013097 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2722326E-04 (-0.1576087E-06) number of electron 183.9999951 magnetization augmentation part 5.9038985 magnetization Broyden mixing: rms(total) = 0.97921E-04 rms(broyden)= 0.97861E-04 rms(prec ) = 0.10771E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9598 8.5900 6.5211 4.1741 2.6606 2.5110 2.0538 1.1309 1.1309 1.2498 1.2498 1.2160 1.2160 0.9946 0.9946 0.9665 0.9665 1.0041 1.0041 0.8981 0.8981 0.7991 0.8868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.68277520 -Hartree energ DENC = -20964.89095661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.85023834 PAW double counting = 18186.18701018 -18040.99574439 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2127.96291704 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.87629293 eV energy without entropy = -365.88788874 energy(sigma->0) = -365.88015820 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.7156332E-05 (-0.5140392E-07) number of electron 183.9999951 magnetization augmentation part 5.9038985 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14623.68277520 -Hartree energ DENC = -20964.89257126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.85015057 PAW double counting = 18186.17698758 -18040.98569170 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2127.96125188 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.87630008 eV energy without entropy = -365.88789589 energy(sigma->0) = -365.88016535 -------------------------------------------------------------------------------------------------------- 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 -57.7649 2 -57.6771 3 -58.1603 4 -57.6706 5 -57.7911 6 -57.9387 7 -93.3764 8 -93.6324 9 -94.3961 10 -93.8588 11 -93.1834 12 -93.6496 13 -93.6177 14 -93.2905 15 -92.3602 16 -92.9592 17 -79.6338 18 -80.3690 19 -80.6551 20 -80.3814 21 -78.7408 22 -80.3967 23 -80.2343 24 -80.0726 25 -72.5871 26 -72.6861 27 -73.4871 28 -71.8938 29 -72.8258 30 -71.9138 31 -41.9510 32 -41.8380 33 -43.5343 34 -41.4768 35 -41.4517 36 -41.5450 37 -41.9613 38 -41.9911 39 -41.9211 40 -44.8469 41 -44.7068 42 -45.2432 43 -41.2136 44 -38.4264 45 -40.7973 46 -39.8614 47 -40.1541 48 -43.4378 49 -43.3141 50 -37.9717 51 -44.1211 52 -41.7500 53 -41.9516 54 -42.1784 55 -41.1783 56 -40.6264 57 -39.6488 58 -41.6063 59 -41.5891 60 -41.4370 61 -44.5212 62 -44.7522 63 -39.5078 64 -40.1280 65 -39.4596 66 -39.1988 67 -39.6913 68 -39.6706 69 -43.4690 70 -43.4111 71 -42.6738 72 -42.6923 E-fermi : -3.3842 XC(G=0): -1.0461 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.1827 2.00000 2 -24.8406 2.00000 3 -24.6172 2.00000 4 -24.5579 2.00000 5 -24.5458 2.00000 6 -24.3340 2.00000 7 -23.8686 2.00000 8 -22.2772 2.00000 9 -21.7569 2.00000 10 -21.1051 2.00000 11 -20.8713 2.00000 12 -20.0761 2.00000 13 -20.0022 2.00000 14 -19.4025 2.00000 15 -17.6047 2.00000 16 -17.4507 2.00000 17 -16.9549 2.00000 18 -16.7163 2.00000 19 -16.5468 2.00000 20 -14.8921 2.00000 21 -13.9885 2.00000 22 -13.6571 2.00000 23 -13.5941 2.00000 24 -13.4012 2.00000 25 -13.1420 2.00000 26 -12.9140 2.00000 27 -12.7047 2.00000 28 -12.4041 2.00000 29 -12.2850 2.00000 30 -11.9441 2.00000 31 -11.9047 2.00000 32 -11.7016 2.00000 33 -11.6146 2.00000 34 -11.3480 2.00000 35 -11.1357 2.00000 36 -10.9310 2.00000 37 -10.6550 2.00000 38 -10.4522 2.00000 39 -10.3902 2.00000 40 -10.3472 2.00000 41 -10.3086 2.00000 42 -10.1569 2.00000 43 -10.1453 2.00000 44 -9.9776 2.00000 45 -9.9566 2.00000 46 -9.7538 2.00000 47 -9.6772 2.00000 48 -9.6401 2.00000 49 -9.5054 2.00000 50 -9.3897 2.00000 51 -9.3130 2.00000 52 -9.2821 2.00000 53 -9.1094 2.00000 54 -9.0855 2.00000 55 -8.9973 2.00000 56 -8.9060 2.00000 57 -8.8964 2.00000 58 -8.7642 2.00000 59 -8.5974 2.00000 60 -8.5489 2.00000 61 -8.4453 2.00000 62 -8.2364 2.00000 63 -8.1400 2.00000 64 -8.0899 2.00000 65 -8.0821 2.00000 66 -7.9933 2.00000 67 -7.9503 2.00000 68 -7.8696 2.00000 69 -7.7797 2.00000 70 -7.6482 2.00000 71 -7.5806 2.00000 72 -7.2585 2.00000 73 -7.2469 2.00000 74 -7.2437 2.00000 75 -7.0531 2.00000 76 -6.9447 2.00000 77 -6.9365 2.00000 78 -6.8292 2.00000 79 -6.7247 2.00000 80 -6.6630 2.00000 81 -6.4590 2.00000 82 -6.3854 2.00000 83 -6.2959 2.00000 84 -6.2470 2.00000 85 -6.0397 2.00000 86 -6.0011 2.00000 87 -5.6458 2.00000 88 -5.5498 2.00000 89 -5.5359 2.00000 90 -5.0922 2.00000 91 -4.3307 2.00000 92 -3.5526 2.00000 93 -2.3086 -0.00000 94 -1.1570 -0.00000 95 -0.9892 -0.00000 96 -0.8851 -0.00000 97 -0.8247 -0.00000 98 -0.5162 -0.00000 99 -0.4465 -0.00000 100 -0.2329 -0.00000 101 -0.1921 -0.00000 102 -0.1451 -0.00000 103 0.0142 -0.00000 104 0.0727 -0.00000 105 0.1260 -0.00000 106 0.1926 -0.00000 107 0.2399 -0.00000 108 0.2711 -0.00000 109 0.3238 -0.00000 110 0.3539 -0.00000 111 0.4027 -0.00000 112 0.4606 -0.00000 113 0.4733 -0.00000 114 0.5414 -0.00000 115 0.5903 -0.00000 116 0.6189 -0.00000 117 0.6431 -0.00000 118 0.6989 -0.00000 119 0.7082 -0.00000 120 0.7410 -0.00000 121 0.7541 -0.00000 122 0.8079 -0.00000 123 0.8418 -0.00000 124 0.8540 -0.00000 125 0.9363 -0.00000 126 0.9460 -0.00000 127 0.9540 -0.00000 128 1.0127 -0.00000 129 1.0246 -0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.192 13.553 0.001 0.003 -0.001 -0.003 -0.010 0.002 13.553 18.021 0.001 0.004 -0.001 -0.004 -0.014 0.002 0.001 0.001 -4.326 0.002 -0.003 8.464 -0.003 0.005 0.003 0.004 0.002 -4.323 0.001 -0.003 8.459 -0.002 -0.001 -0.001 -0.003 0.001 -4.319 0.005 -0.002 8.452 -0.003 -0.004 8.464 -0.003 0.005 -18.696 0.005 -0.010 -0.010 -0.014 -0.003 8.459 -0.002 0.005 -18.687 0.003 0.002 0.002 0.005 -0.002 8.452 -0.010 0.003 -18.673 total augmentation occupancy for first ion, spin component: 1 7.356 -3.133 0.084 0.187 -0.017 0.012 0.030 -0.002 -3.133 1.361 -0.062 -0.152 0.016 -0.007 -0.017 0.001 0.084 -0.062 1.593 -0.005 -0.007 0.138 -0.004 0.006 0.187 -0.152 -0.005 1.597 0.010 -0.004 0.132 -0.001 -0.017 0.016 -0.007 0.010 1.624 0.006 -0.001 0.127 0.012 -0.007 0.138 -0.004 0.006 0.012 -0.001 0.001 0.030 -0.017 -0.004 0.132 -0.001 -0.001 0.011 -0.000 -0.002 0.001 0.006 -0.001 0.127 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 4258.21625 4270.34568 6095.10844 553.62974 -526.21328 1062.60575 Hartree 6277.97629 6426.76369 8260.16062 494.12959 -478.47440 1085.66976 E(xc) -718.53257 -719.28752 -718.58070 -0.15731 -0.65241 -0.76318 Local -12514.06710-12699.02673-16322.33729 -1043.28810 986.55045 -2161.57563 n-local -53.38305 -51.97639 -51.74433 2.37981 7.36553 2.12541 augment 9.43709 10.03379 8.78263 -0.57855 0.85295 -0.11899 Kinetic 2722.86439 2735.94324 2692.19054 4.84112 15.15203 15.27884 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -4.7259557 -14.4414998 -23.6573419 10.9562844 4.5808758 3.2219651 in kB -0.8413132 -2.5708715 -4.2114730 1.9504345 0.8154861 0.5735733 external PRESSURE = -2.5412192 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.107E+03 -.318E+02 -.108E+03 -.107E+03 0.307E+02 0.105E+03 -.413E+00 0.100E+01 0.336E+01 0.168E-05 -.388E-04 0.736E-04 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-.190E+00 0.111E-04 -.476E-05 -.310E-04 -.239E+02 -.541E+02 -.620E+02 0.247E+02 0.611E+02 0.644E+02 -.883E+00 -.685E+01 -.235E+01 0.166E-04 -.193E-04 -.153E-04 -.748E+02 0.569E+02 -.509E+02 0.798E+02 -.607E+02 0.528E+02 -.539E+01 0.388E+01 -.214E+01 0.133E-04 -.597E-05 -.236E-04 -.707E+02 0.919E+01 0.645E+02 0.760E+02 -.741E+01 -.693E+02 -.520E+01 -.180E+01 0.472E+01 -.293E-04 0.226E-04 0.292E-04 -.343E+02 0.839E+02 -.315E+02 0.363E+02 -.896E+02 0.359E+02 -.186E+01 0.552E+01 -.427E+01 -.246E-04 0.761E-04 -.190E-04 ----------------------------------------------------------------------------------------------- 0.684E+02 -.427E+02 -.124E+02 0.853E-13 -.497E-12 -.568E-12 -.684E+02 0.427E+02 0.124E+02 0.101E-02 -.120E-02 -.974E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.60673 10.52353 4.99004 0.160510 -0.106763 0.082841 8.18299 7.90225 4.31639 0.005519 -0.015415 0.082500 4.26080 9.08608 3.52196 0.021635 -0.002265 -0.023496 19.68130 12.91898 7.16676 1.366571 1.717381 1.108886 17.45319 11.85932 8.30121 -2.909675 -2.203626 -3.060274 17.70224 15.53350 7.14563 0.066483 -0.151653 -0.009072 8.20520 9.76800 4.38058 -0.295815 -0.201199 -0.477914 5.21235 10.67305 3.78608 0.051799 -0.130063 0.198804 10.91877 10.80541 5.51057 -3.353473 -4.300233 4.591846 13.07371 9.23915 4.90045 4.800050 2.334740 2.798443 11.34767 8.37913 7.46332 -0.336942 -0.569252 -0.174999 18.59297 11.66547 6.76162 -5.539926 -1.795471 -1.890292 19.20499 14.58048 6.45579 0.178894 0.157243 -0.159400 18.97629 8.43407 6.44202 -0.381448 -0.934483 -1.899888 16.99216 6.45162 5.37901 -0.603442 -1.219217 -2.171029 16.82850 7.36255 8.35105 -2.393934 -1.291179 -3.654522 8.56597 10.30084 2.85431 -0.334218 0.390392 -0.113380 9.36256 10.28276 5.44065 0.080116 0.505772 -0.181631 5.95506 11.27493 2.41693 -0.359681 0.149826 -0.465371 4.14445 11.83530 4.26424 -0.882510 0.313419 0.304679 17.62897 11.79801 5.16018 3.149449 1.324848 1.309481 18.87940 10.02545 6.80160 0.702465 0.454092 -0.070995 19.12813 14.28255 4.80367 0.032843 0.342548 0.238709 20.56199 15.50259 6.70396 0.133394 -0.120708 -0.713586 11.76883 9.39524 6.10931 0.531713 1.264723 -2.103239 10.47636 9.15442 8.74216 0.572367 -0.073199 -0.159803 12.40992 11.44577 3.99905 -0.451909 -1.044697 4.375032 17.55310 7.40605 6.62600 0.999188 1.906929 3.440398 17.90514 7.72930 9.49646 2.863298 0.523166 2.606608 17.98721 5.15234 4.72482 -0.524899 0.572963 0.385130 6.27193 9.95374 5.87131 -0.043041 0.036393 0.086810 6.87666 11.53847 5.33638 -0.121425 -0.044148 -0.003910 7.85298 10.84439 2.42660 0.396955 -0.358465 0.286475 8.01460 7.41665 5.28434 -0.035876 0.033147 0.176300 9.12478 7.49820 3.91892 0.035952 0.060716 -0.081543 7.37455 7.58499 3.64286 -0.020386 -0.056328 -0.087173 3.46242 9.23778 2.77861 0.014740 -0.083781 -0.009903 3.78827 8.76385 4.46632 0.031782 0.017390 -0.071811 4.90968 8.26740 3.18019 -0.032802 -0.030513 -0.049491 5.36285 11.68469 1.75264 0.302194 -0.147794 0.232910 3.27637 11.58407 4.64575 0.569792 0.105298 -0.267385 11.40334 11.16860 4.19535 -3.006807 -0.646179 -6.049229 10.96482 11.93755 6.47042 -0.048160 0.205933 0.111915 14.36105 8.86757 6.06925 -1.712796 -0.016511 -1.705982 13.48899 8.46287 3.67633 -0.974670 0.134030 0.023339 10.42183 7.36971 6.84595 0.042078 -0.035241 0.349534 12.59704 7.73826 7.97289 -0.090426 0.158180 0.024963 9.56025 9.51443 8.52200 -0.484971 0.092393 -0.081438 10.95496 9.81501 9.35079 0.103446 -0.029716 0.076527 14.41884 11.04755 4.64747 -0.646068 -1.456407 -0.010738 11.88746 11.80904 5.05629 5.487615 3.530991 -1.701077 19.21520 12.84490 8.21774 1.618607 0.613025 -0.770416 20.72854 12.66946 7.04790 0.679448 0.470396 0.076696 18.17320 12.44405 4.53536 -1.399243 -1.395447 1.697847 17.25441 11.96469 9.42839 0.515667 0.104221 -1.756965 17.84659 10.28452 7.98672 -2.074397 2.918420 1.366059 16.34047 12.33260 7.45541 2.444363 -1.806586 2.773150 17.66802 16.55098 6.70547 0.165697 -0.207748 0.026887 17.76694 15.66001 8.24483 0.095301 -0.067696 -0.200162 16.71373 15.08518 6.94371 0.244846 -0.161694 -0.059196 19.24314 15.05592 4.22344 -0.046272 -0.094096 0.036085 20.55745 16.12832 7.42178 -0.001620 0.641977 0.630517 19.25517 8.36782 4.92995 0.070392 -0.097696 0.668022 20.14312 8.05529 7.23825 0.280414 -0.462179 0.289363 15.73390 5.81700 5.85232 -0.057713 -0.087650 0.090225 16.73341 7.31025 4.17808 0.014058 -0.095590 0.044519 15.68748 8.34013 8.51493 0.332484 -0.201208 -0.210369 16.30135 5.92951 8.46552 0.271899 0.541936 0.049984 18.03313 8.68318 9.81914 -0.133978 0.143224 0.081942 18.70289 7.15751 9.80258 -0.426275 0.151196 -0.249269 18.72762 5.40529 4.07958 0.161814 -0.022604 -0.069619 18.26397 4.38649 5.32954 0.128959 -0.152207 0.041138 ----------------------------------------------------------------------------------- total drift: 0.028228 -0.001140 -0.005310 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -365.8763000827 eV energy without entropy= -365.8878958938 energy(sigma->0) = -365.88016535 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.502 0.013 2.188 2 0.672 1.508 0.017 2.198 3 0.671 1.505 0.017 2.193 4 0.686 1.532 0.015 2.233 5 0.676 1.262 0.007 1.945 6 0.669 1.484 0.017 2.169 7 0.670 0.966 0.334 1.969 8 0.674 0.974 0.331 1.979 9 0.681 0.984 0.337 2.002 10 0.673 0.801 0.131 1.605 11 0.680 0.976 0.231 1.887 12 0.669 0.902 0.309 1.880 13 0.668 0.941 0.312 1.921 14 0.672 0.954 0.269 1.895 15 0.681 1.002 0.256 1.939 16 0.683 0.985 0.243 1.911 17 1.243 2.942 0.010 4.195 18 1.244 2.961 0.005 4.211 19 1.244 2.946 0.010 4.200 20 1.243 2.948 0.010 4.201 21 1.262 2.815 0.008 4.085 22 1.242 2.976 0.005 4.223 23 1.245 2.940 0.010 4.196 24 1.245 2.959 0.011 4.215 25 0.982 2.166 0.007 3.155 26 0.968 2.229 0.015 3.212 27 1.126 1.800 0.016 2.942 28 0.977 2.180 0.006 3.163 29 0.965 2.281 0.013 3.260 30 0.967 2.219 0.014 3.201 31 0.160 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 33 0.144 0.005 0.000 0.150 34 0.163 0.002 0.000 0.165 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 0.163 38 0.161 0.002 0.000 0.163 39 0.161 0.002 0.000 0.164 40 0.152 0.005 0.000 0.157 41 0.151 0.005 0.000 0.157 42 0.175 0.005 0.000 0.180 43 0.148 0.001 0.000 0.149 44 0.126 0.000 0.000 0.126 45 0.141 0.001 0.000 0.142 46 0.151 0.001 0.000 0.152 47 0.149 0.001 0.000 0.150 48 0.163 0.004 0.000 0.168 49 0.161 0.004 0.000 0.165 50 0.111 0.000 0.000 0.111 51 0.148 0.003 0.000 0.151 52 0.146 0.002 0.000 0.148 53 0.161 0.002 0.000 0.164 54 0.134 0.004 0.000 0.139 55 0.146 0.002 0.000 0.148 56 0.106 0.001 0.000 0.107 57 0.115 0.001 0.000 0.115 58 0.160 0.002 0.000 0.162 59 0.160 0.002 0.000 0.162 60 0.160 0.002 0.000 0.162 61 0.154 0.006 0.000 0.160 62 0.160 0.006 0.000 0.167 63 0.147 0.001 0.000 0.148 64 0.156 0.001 0.000 0.156 65 0.153 0.001 0.000 0.153 66 0.151 0.001 0.000 0.152 67 0.148 0.001 0.000 0.148 68 0.147 0.001 0.000 0.148 69 0.160 0.004 0.000 0.164 70 0.157 0.004 0.000 0.161 71 0.162 0.004 0.000 0.166 72 0.163 0.004 0.000 0.167 -------------------------------------------------- tot 33.10 54.75 2.98 90.83 total amount of memory used by VASP MPI-rank0 563000. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7968. 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): 673.519 User time (sec): 609.186 System time (sec): 64.333 Elapsed time (sec): 675.656 Maximum memory used (kb): 1290600. Average memory used (kb): N/A Minor page faults: 358510 Major page faults: 0 Voluntary context switches: 12019