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 01:22:19 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.362 0.526 0.424- 32 1.10 31 1.10 8 1.86 7 1.88 2 0.375 0.417 0.570- 36 1.10 34 1.10 35 1.10 7 1.87 3 0.465 0.514 0.412- 39 1.09 38 1.09 37 1.09 8 1.85 4 0.580 0.357 0.308- 53 1.10 52 1.10 13 1.86 12 1.88 5 0.518 0.394 0.464- 55 1.09 57 1.10 56 1.10 12 1.85 6 0.503 0.257 0.267- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.343 0.493 0.535- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.416 0.570 0.419- 20 1.66 19 1.68 3 1.85 1 1.86 9 0.238 0.476 0.557- 43 1.49 42 1.49 18 1.64 25 1.75 10 0.182 0.393 0.681- 44 1.49 45 1.49 27 1.73 25 1.75 11 0.234 0.327 0.525- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.576 0.389 0.426- 21 1.65 22 1.65 5 1.85 4 1.88 13 0.564 0.268 0.290- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.641 0.510 0.459- 64 1.49 63 1.50 22 1.65 28 1.74 15 0.632 0.619 0.596- 66 1.49 65 1.49 30 1.72 28 1.75 16 0.602 0.645 0.407- 68 1.49 67 1.50 29 1.72 28 1.76 17 0.347 0.553 0.610- 33 0.98 7 1.65 18 0.290 0.470 0.527- 9 1.64 7 1.65 19 0.419 0.613 0.515- 40 0.97 8 1.68 20 0.417 0.620 0.330- 41 0.97 8 1.66 21 0.605 0.341 0.494- 54 0.98 12 1.65 22 0.597 0.466 0.430- 14 1.65 12 1.65 23 0.579 0.229 0.385- 61 0.97 13 1.68 24 0.593 0.231 0.210- 62 0.97 13 1.67 25 0.218 0.397 0.589- 9 1.75 10 1.75 11 1.76 26 0.235 0.340 0.411- 48 1.02 49 1.02 11 1.72 27 0.135 0.441 0.673- 50 1.02 51 1.02 10 1.73 28 0.626 0.591 0.486- 14 1.74 15 1.75 16 1.76 29 0.613 0.626 0.297- 69 1.02 70 1.02 16 1.72 30 0.685 0.639 0.633- 71 1.02 72 1.02 15 1.72 31 0.362 0.485 0.374- 1 1.10 32 0.337 0.563 0.402- 1 1.10 33 0.370 0.585 0.597- 17 0.98 34 0.372 0.376 0.522- 2 1.10 35 0.362 0.399 0.634- 2 1.10 36 0.411 0.428 0.578- 2 1.10 37 0.498 0.539 0.413- 3 1.09 38 0.464 0.482 0.353- 3 1.09 39 0.464 0.482 0.470- 3 1.09 40 0.444 0.642 0.525- 19 0.97 41 0.446 0.628 0.303- 20 0.97 42 0.232 0.522 0.635- 9 1.49 43 0.213 0.503 0.480- 9 1.49 44 0.170 0.321 0.689- 10 1.49 45 0.205 0.418 0.762- 10 1.49 46 0.280 0.306 0.550- 11 1.49 47 0.201 0.274 0.545- 11 1.49 48 0.262 0.364 0.383- 26 1.02 49 0.207 0.351 0.377- 26 1.02 50 0.135 0.489 0.697- 27 1.02 51 0.112 0.436 0.624- 27 1.02 52 0.560 0.389 0.262- 4 1.10 53 0.615 0.362 0.289- 4 1.10 54 0.602 0.294 0.476- 21 0.98 55 0.500 0.425 0.416- 5 1.09 56 0.515 0.420 0.529- 5 1.10 57 0.499 0.347 0.466- 5 1.10 58 0.493 0.204 0.262- 6 1.10 59 0.493 0.282 0.203- 6 1.10 60 0.482 0.280 0.320- 6 1.10 61 0.582 0.181 0.382- 23 0.97 62 0.580 0.227 0.152- 24 0.97 63 0.663 0.482 0.540- 14 1.50 64 0.673 0.510 0.382- 14 1.49 65 0.605 0.681 0.603- 15 1.49 66 0.616 0.566 0.658- 15 1.49 67 0.552 0.644 0.415- 16 1.50 68 0.619 0.714 0.425- 16 1.49 69 0.597 0.588 0.267- 29 1.02 70 0.644 0.630 0.273- 29 1.02 71 0.706 0.602 0.651- 30 1.02 72 0.702 0.678 0.606- 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) 0.362175190 0.525720290 0.423560800 0.374977110 0.416641340 0.569971480 0.465147590 0.514387320 0.411604730 0.579658180 0.357057460 0.308231250 0.517746990 0.394358460 0.464330270 0.502743290 0.257392560 0.266794620 0.343298710 0.492573130 0.534620250 0.416317550 0.570387560 0.418568100 0.238059210 0.476178740 0.557243780 0.182410920 0.393166680 0.680567700 0.234046040 0.327445590 0.524694270 0.576107190 0.389389310 0.425663960 0.563647310 0.268000200 0.290416800 0.641068870 0.510336720 0.458952280 0.632107750 0.619215590 0.596375180 0.601753120 0.645219890 0.406933690 0.346606520 0.552824570 0.609843470 0.290417940 0.470484090 0.526643890 0.418968530 0.612556860 0.515143440 0.417217380 0.620250690 0.330093160 0.604744770 0.341000630 0.493742270 0.597259000 0.465531220 0.430285430 0.578939750 0.229338130 0.384657780 0.593346940 0.231082810 0.210497830 0.218445780 0.397466130 0.588702190 0.235267750 0.339776740 0.411072270 0.134873190 0.441464550 0.673410840 0.625645320 0.591425590 0.486194290 0.612866770 0.625923220 0.297330520 0.684955290 0.639080760 0.632854350 0.361980600 0.485278250 0.373503890 0.337251980 0.562666110 0.401515050 0.370364970 0.585013430 0.596791130 0.371642220 0.375616920 0.521514550 0.362313650 0.398559330 0.634485630 0.410690700 0.427594120 0.578288640 0.497823050 0.538568460 0.412593980 0.463839320 0.482190580 0.352824320 0.464425180 0.482118460 0.470114430 0.444463620 0.641543380 0.524657120 0.446218110 0.627541720 0.303042040 0.232319070 0.521866590 0.635228200 0.212584450 0.502781090 0.479527250 0.169540390 0.321481210 0.688703480 0.205459020 0.417532200 0.762437650 0.279966370 0.305804480 0.549630660 0.200906120 0.274082050 0.545038940 0.261687510 0.363867630 0.383199080 0.206779810 0.350539320 0.377143970 0.134708450 0.489080340 0.697122230 0.112221190 0.435539720 0.623588680 0.560182900 0.388857210 0.262385840 0.614926900 0.362225550 0.288606310 0.602009080 0.294101600 0.476009510 0.500291440 0.425198150 0.415997760 0.514863190 0.419722120 0.528845780 0.499153460 0.347208800 0.465555730 0.493413200 0.204279040 0.262169770 0.493474680 0.281521650 0.203409930 0.482327890 0.280236910 0.319591130 0.581623540 0.180982880 0.382437350 0.580139760 0.226979820 0.151784980 0.663198750 0.481707820 0.539696330 0.672879860 0.510098340 0.382341510 0.604637690 0.681296810 0.602989520 0.615799670 0.566283890 0.658020420 0.551965900 0.644361770 0.414623600 0.618715900 0.714112800 0.425085360 0.596533410 0.587540880 0.267337200 0.644422300 0.629513780 0.273152310 0.706337510 0.601777600 0.650591310 0.701929190 0.678176690 0.605502860 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) 0.36217519 0.52572029 0.42356080 0.37497711 0.41664134 0.56997148 0.46514759 0.51438732 0.41160473 0.57965818 0.35705746 0.30823125 0.51774699 0.39435846 0.46433027 0.50274329 0.25739256 0.26679462 0.34329871 0.49257313 0.53462025 0.41631755 0.57038756 0.41856810 0.23805921 0.47617874 0.55724378 0.18241092 0.39316668 0.68056770 0.23404604 0.32744559 0.52469427 0.57610719 0.38938931 0.42566396 0.56364731 0.26800020 0.29041680 0.64106887 0.51033672 0.45895228 0.63210775 0.61921559 0.59637518 0.60175312 0.64521989 0.40693369 0.34660652 0.55282457 0.60984347 0.29041794 0.47048409 0.52664389 0.41896853 0.61255686 0.51514344 0.41721738 0.62025069 0.33009316 0.60474477 0.34100063 0.49374227 0.59725900 0.46553122 0.43028543 0.57893975 0.22933813 0.38465778 0.59334694 0.23108281 0.21049783 0.21844578 0.39746613 0.58870219 0.23526775 0.33977674 0.41107227 0.13487319 0.44146455 0.67341084 0.62564532 0.59142559 0.48619429 0.61286677 0.62592322 0.29733052 0.68495529 0.63908076 0.63285435 0.36198060 0.48527825 0.37350389 0.33725198 0.56266611 0.40151505 0.37036497 0.58501343 0.59679113 0.37164222 0.37561692 0.52151455 0.36231365 0.39855933 0.63448563 0.41069070 0.42759412 0.57828864 0.49782305 0.53856846 0.41259398 0.46383932 0.48219058 0.35282432 0.46442518 0.48211846 0.47011443 0.44446362 0.64154338 0.52465712 0.44621811 0.62754172 0.30304204 0.23231907 0.52186659 0.63522820 0.21258445 0.50278109 0.47952725 0.16954039 0.32148121 0.68870348 0.20545902 0.41753220 0.76243765 0.27996637 0.30580448 0.54963066 0.20090612 0.27408205 0.54503894 0.26168751 0.36386763 0.38319908 0.20677981 0.35053932 0.37714397 0.13470845 0.48908034 0.69712223 0.11222119 0.43553972 0.62358868 0.56018290 0.38885721 0.26238584 0.61492690 0.36222555 0.28860631 0.60200908 0.29410160 0.47600951 0.50029144 0.42519815 0.41599776 0.51486319 0.41972212 0.52884578 0.49915346 0.34720880 0.46555573 0.49341320 0.20427904 0.26216977 0.49347468 0.28152165 0.20340993 0.48232789 0.28023691 0.31959113 0.58162354 0.18098288 0.38243735 0.58013976 0.22697982 0.15178498 0.66319875 0.48170782 0.53969633 0.67287986 0.51009834 0.38234151 0.60463769 0.68129681 0.60298952 0.61579967 0.56628389 0.65802042 0.55196590 0.64436177 0.41462360 0.61871590 0.71411280 0.42508536 0.59653341 0.58754088 0.26733720 0.64442230 0.62951378 0.27315231 0.70633751 0.60177760 0.65059131 0.70192919 0.67817669 0.60550286 position of ions in cartesian coordinates (Angst): 10.86525570 10.51440580 6.35341200 11.24931330 8.33282680 8.54957220 13.95442770 10.28774640 6.17407095 17.38974540 7.14114920 4.62346875 15.53240970 7.88716920 6.96495405 15.08229870 5.14785120 4.00191930 10.29896130 9.85146260 8.01930375 12.48952650 11.40775120 6.27852150 7.14177630 9.52357480 8.35865670 5.47232760 7.86333360 10.20851550 7.02138120 6.54891180 7.87041405 17.28321570 7.78778620 6.38495940 16.90941930 5.36000400 4.35625200 19.23206610 10.20673440 6.88428420 18.96323250 12.38431180 8.94562770 18.05259360 12.90439780 6.10400535 10.39819560 11.05649140 9.14765205 8.71253820 9.40968180 7.89965835 12.56905590 12.25113720 7.72715160 12.51652140 12.40501380 4.95139740 18.14234310 6.82001260 7.40613405 17.91777000 9.31062440 6.45428145 17.36819250 4.58676260 5.76986670 17.80040820 4.62165620 3.15746745 6.55337340 7.94932260 8.83053285 7.05803250 6.79553480 6.16608405 4.04619570 8.82929100 10.10116260 18.76935960 11.82851180 7.29291435 18.38600310 12.51846440 4.45995780 20.54865870 12.78161520 9.49281525 10.85941800 9.70556500 5.60255835 10.11755940 11.25332220 6.02272575 11.11094910 11.70026860 8.95186695 11.14926660 7.51233840 7.82271825 10.86940950 7.97118660 9.51728445 12.32072100 8.55188240 8.67432960 14.93469150 10.77136920 6.18890970 13.91517960 9.64381160 5.29236480 13.93275540 9.64236920 7.05171645 13.33390860 12.83086760 7.86985680 13.38654330 12.55083440 4.54563060 6.96957210 10.43733180 9.52842300 6.37753350 10.05562180 7.19290875 5.08621170 6.42962420 10.33055220 6.16377060 8.35064400 11.43656475 8.39899110 6.11608960 8.24445990 6.02718360 5.48164100 8.17558410 7.85062530 7.27735260 5.74798620 6.20339430 7.01078640 5.65715955 4.04125350 9.78160680 10.45683345 3.36663570 8.71079440 9.35383020 16.80548700 7.77714420 3.93578760 18.44780700 7.24451100 4.32909465 18.06027240 5.88203200 7.14014265 15.00874320 8.50396300 6.23996640 15.44589570 8.39444240 7.93268670 14.97460380 6.94417600 6.98333595 14.80239600 4.08558080 3.93254655 14.80424040 5.63043300 3.05114895 14.46983670 5.60473820 4.79386695 17.44870620 3.61965760 5.73656025 17.40419280 4.53959640 2.27677470 19.89596250 9.63415640 8.09544495 20.18639580 10.20196680 5.73512265 18.13913070 13.62593620 9.04484280 18.47399010 11.32567780 9.87030630 16.55897700 12.88723540 6.21935400 18.56147700 14.28225600 6.37628040 17.89600230 11.75081760 4.01005800 19.33266900 12.59027560 4.09728465 21.19012530 12.03555200 9.75886965 21.05787570 13.56353380 9.08254290 -------------------------------------------------------------------------------------------------------- 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 1508451. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7973. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2386 Maximum index for augmentation-charges 4256 (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 : 322 total energy-change (2. order) : 0.1510325E+04 (-0.4356753E+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 = 15741.78628822 -Hartree energ DENC = -21254.79376991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.38554464 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00379563 eigenvalues EBANDS = -1046.89914975 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1510.32506976 eV energy without entropy = 1510.32886538 energy(sigma->0) = 1510.32633496 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1256955E+04 (-0.1179325E+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 = 15741.78628822 -Hartree energ DENC = -21254.79376991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.38554464 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01879366 eigenvalues EBANDS = -2303.87685557 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 253.36995322 eV energy without entropy = 253.35115956 energy(sigma->0) = 253.36368867 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.6109371E+03 (-0.6065076E+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 = 15741.78628822 -Hartree energ DENC = -21254.79376991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.38554464 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02303315 eigenvalues EBANDS = -2914.81822488 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -357.56717659 eV energy without entropy = -357.59020974 energy(sigma->0) = -357.57485431 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7541981E+02 (-0.7507531E+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 = 15741.78628822 -Hartree energ DENC = -21254.79376991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.38554464 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03031151 eigenvalues EBANDS = -2990.24531649 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.98698985 eV energy without entropy = -433.01730136 energy(sigma->0) = -432.99709368 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1724705E+01 (-0.1721734E+01) number of electron 184.0000033 magnetization augmentation part 8.2922553 magnetization Broyden mixing: rms(total) = 0.42746E+01 rms(broyden)= 0.42721E+01 rms(prec ) = 0.44346E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15741.78628822 -Hartree energ DENC = -21254.79376991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.38554464 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03043196 eigenvalues EBANDS = -2991.97014209 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.71169499 eV energy without entropy = -434.74212696 energy(sigma->0) = -434.72183898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.4612085E+02 (-0.1496852E+02) number of electron 184.0000031 magnetization augmentation part 6.4008374 magnetization Broyden mixing: rms(total) = 0.20888E+01 rms(broyden)= 0.20880E+01 rms(prec ) = 0.21268E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1529 1.1529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15741.78628822 -Hartree energ DENC = -21681.04531450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.69067786 PAW double counting = 10153.23078669 -10007.75430031 entropy T*S EENTRO = 0.04109170 eigenvalues EBANDS = -2539.78177624 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.59084097 eV energy without entropy = -388.63193267 energy(sigma->0) = -388.60453820 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3536230E+01 (-0.1261463E+01) number of electron 184.0000031 magnetization augmentation part 6.1061592 magnetization Broyden mixing: rms(total) = 0.10421E+01 rms(broyden)= 0.10419E+01 rms(prec ) = 0.10670E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2940 1.2940 1.2940 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15741.78628822 -Hartree energ DENC = -21822.20271955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.93278396 PAW double counting = 15105.95858720 -14961.21654776 entropy T*S EENTRO = 0.04156419 eigenvalues EBANDS = -2402.59627259 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.05461073 eV energy without entropy = -385.09617492 energy(sigma->0) = -385.06846546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1427966E+01 (-0.2327065E+00) number of electron 184.0000032 magnetization augmentation part 6.2033849 magnetization Broyden mixing: rms(total) = 0.42606E+00 rms(broyden)= 0.42599E+00 rms(prec ) = 0.44432E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4789 2.2790 1.0789 1.0789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15741.78628822 -Hartree energ DENC = -21893.23849433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.91777383 PAW double counting = 17373.83375497 -17229.30782269 entropy T*S EENTRO = 0.02708218 eigenvalues EBANDS = -2333.88693217 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.62664438 eV energy without entropy = -383.65372657 energy(sigma->0) = -383.63567178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5379997E+00 (-0.7992533E-01) number of electron 184.0000032 magnetization augmentation part 6.1724375 magnetization Broyden mixing: rms(total) = 0.11656E+00 rms(broyden)= 0.11636E+00 rms(prec ) = 0.13678E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3414 2.2964 1.1251 0.9721 0.9721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15741.78628822 -Hartree energ DENC = -21974.27956007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.09551657 PAW double counting = 19058.10990242 -18913.89193183 entropy T*S EENTRO = 0.02835995 eigenvalues EBANDS = -2256.17892556 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.08864471 eV energy without entropy = -383.11700466 energy(sigma->0) = -383.09809803 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.5113676E-01 (-0.3931568E-01) number of electron 184.0000032 magnetization augmentation part 6.1642610 magnetization Broyden mixing: rms(total) = 0.79664E-01 rms(broyden)= 0.79480E-01 rms(prec ) = 0.95280E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2578 2.2561 1.3703 1.0290 1.0290 0.6045 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15741.78628822 -Hartree energ DENC = -21990.84784113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.55368194 PAW double counting = 19118.62753736 -18974.37366757 entropy T*S EENTRO = 0.03128443 eigenvalues EBANDS = -2240.05649680 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03750795 eV energy without entropy = -383.06879237 energy(sigma->0) = -383.04793609 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.2703520E-01 (-0.3376859E-02) number of electron 184.0000032 magnetization augmentation part 6.1605548 magnetization Broyden mixing: rms(total) = 0.66913E-01 rms(broyden)= 0.66867E-01 rms(prec ) = 0.81116E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2884 2.2229 1.5578 1.0833 1.0833 0.8915 0.8915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15741.78628822 -Hartree energ DENC = -22003.65435655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.81329468 PAW double counting = 19115.92726733 -18971.62444222 entropy T*S EENTRO = 0.04134139 eigenvalues EBANDS = -2227.54157120 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.01047275 eV energy without entropy = -383.05181414 energy(sigma->0) = -383.02425321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.9765263E-02 (-0.2221468E-01) number of electron 184.0000032 magnetization augmentation part 6.1583442 magnetization Broyden mixing: rms(total) = 0.98546E-01 rms(broyden)= 0.98200E-01 rms(prec ) = 0.11313E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3066 2.3661 2.3661 1.1460 1.1460 0.9606 0.5808 0.5808 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15741.78628822 -Hartree energ DENC = -22020.10073989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12699540 PAW double counting = 19112.19626895 -18967.84600839 entropy T*S EENTRO = 0.04007233 eigenvalues EBANDS = -2211.44528970 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.00070748 eV energy without entropy = -383.04077981 energy(sigma->0) = -383.01406493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.1757950E-01 (-0.2342426E-01) number of electron 184.0000032 magnetization augmentation part 6.1588276 magnetization Broyden mixing: rms(total) = 0.64172E-01 rms(broyden)= 0.63741E-01 rms(prec ) = 0.72741E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1830 2.3505 2.3505 1.1698 1.1698 1.0204 0.5678 0.5678 0.2678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15741.78628822 -Hartree energ DENC = -22034.74202483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37609247 PAW double counting = 19095.26698236 -18950.86559266 entropy T*S EENTRO = 0.04009329 eigenvalues EBANDS = -2197.08667242 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.98312798 eV energy without entropy = -383.02322127 energy(sigma->0) = -382.99649241 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.2965504E-02 (-0.3166553E-02) number of electron 184.0000032 magnetization augmentation part 6.1581515 magnetization Broyden mixing: rms(total) = 0.28303E-01 rms(broyden)= 0.28122E-01 rms(prec ) = 0.37596E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1996 2.6347 2.6347 1.0782 1.0782 0.9935 0.9935 0.5174 0.5174 0.3492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15741.78628822 -Hartree energ DENC = -22037.02791421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41471772 PAW double counting = 19097.00123947 -18952.59912955 entropy T*S EENTRO = 0.03994756 eigenvalues EBANDS = -2194.83701728 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.98016248 eV energy without entropy = -383.02011003 energy(sigma->0) = -382.99347833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.4399721E-02 (-0.2491012E-02) number of electron 184.0000032 magnetization augmentation part 6.1562327 magnetization Broyden mixing: rms(total) = 0.39135E-01 rms(broyden)= 0.39071E-01 rms(prec ) = 0.45459E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2369 3.1609 2.5612 1.0752 1.0752 1.0824 1.0824 0.9959 0.5200 0.5200 0.2959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15741.78628822 -Hartree energ DENC = -22046.24975421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.54180292 PAW double counting = 19077.66199205 -18933.24175046 entropy T*S EENTRO = 0.03845343 eigenvalues EBANDS = -2185.76329975 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.98456220 eV energy without entropy = -383.02301563 energy(sigma->0) = -382.99738001 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5675174E-02 (-0.1656375E-02) number of electron 184.0000032 magnetization augmentation part 6.1544670 magnetization Broyden mixing: rms(total) = 0.15331E-01 rms(broyden)= 0.15234E-01 rms(prec ) = 0.20237E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2574 3.3035 2.5341 1.3619 1.3619 1.0318 1.0318 1.0081 0.8906 0.5061 0.5061 0.2958 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15741.78628822 -Hartree energ DENC = -22055.48023301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.65352088 PAW double counting = 19062.27492750 -18917.84344643 entropy T*S EENTRO = 0.03849490 eigenvalues EBANDS = -2176.66149503 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.99023737 eV energy without entropy = -383.02873228 energy(sigma->0) = -383.00306901 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.1170780E-01 (-0.5399874E-03) number of electron 184.0000032 magnetization augmentation part 6.1536939 magnetization Broyden mixing: rms(total) = 0.12314E-01 rms(broyden)= 0.12236E-01 rms(prec ) = 0.15706E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2994 3.6922 2.5149 1.5808 1.5808 1.0704 1.0704 0.9368 0.9368 0.8952 0.5088 0.5088 0.2965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15741.78628822 -Hartree energ DENC = -22061.42957483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.69820822 PAW double counting = 19053.76689137 -18909.33736398 entropy T*S EENTRO = 0.03932907 eigenvalues EBANDS = -2170.76742884 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.00194517 eV energy without entropy = -383.04127425 energy(sigma->0) = -383.01505486 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1056015E-01 (-0.1416848E-03) number of electron 184.0000032 magnetization augmentation part 6.1543140 magnetization Broyden mixing: rms(total) = 0.86871E-02 rms(broyden)= 0.86848E-02 rms(prec ) = 0.10814E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3922 4.6510 2.3975 2.2090 1.3436 1.3436 1.0168 1.0168 0.9944 0.9944 0.8175 0.5091 0.5091 0.2964 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15741.78628822 -Hartree energ DENC = -22066.86105733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.72267595 PAW double counting = 19046.23717512 -18901.80465957 entropy T*S EENTRO = 0.03928913 eigenvalues EBANDS = -2165.37392243 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.01250533 eV energy without entropy = -383.05179445 energy(sigma->0) = -383.02560170 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.8366345E-02 (-0.9056517E-04) number of electron 184.0000032 magnetization augmentation part 6.1543430 magnetization Broyden mixing: rms(total) = 0.11509E-01 rms(broyden)= 0.11497E-01 rms(prec ) = 0.12985E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5032 5.5815 2.4720 2.4720 1.5504 1.5504 1.2896 1.0873 1.0873 0.8974 0.8974 0.8472 0.5082 0.5082 0.2964 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15741.78628822 -Hartree energ DENC = -22071.19239554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.74820916 PAW double counting = 19044.49349076 -18900.05937677 entropy T*S EENTRO = 0.03986676 eigenvalues EBANDS = -2161.07865986 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.02087167 eV energy without entropy = -383.06073843 energy(sigma->0) = -383.03416059 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.8650683E-02 (-0.2049691E-03) number of electron 184.0000032 magnetization augmentation part 6.1535310 magnetization Broyden mixing: rms(total) = 0.56722E-02 rms(broyden)= 0.55832E-02 rms(prec ) = 0.64288E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5276 6.2196 2.8170 2.3845 1.6950 1.6950 1.2372 0.9927 0.9927 1.0095 1.0095 0.7744 0.7744 0.5083 0.5083 0.2964 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15741.78628822 -Hartree energ DENC = -22073.64017213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.75198792 PAW double counting = 19048.78234918 -18904.34859957 entropy T*S EENTRO = 0.03882739 eigenvalues EBANDS = -2158.64190896 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.02952235 eV energy without entropy = -383.06834974 energy(sigma->0) = -383.04246482 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.2836199E-02 (-0.3162607E-04) number of electron 184.0000032 magnetization augmentation part 6.1535877 magnetization Broyden mixing: rms(total) = 0.47557E-02 rms(broyden)= 0.47537E-02 rms(prec ) = 0.53756E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5023 6.4492 2.8795 2.4642 1.6451 1.6451 1.0130 1.0130 1.1324 1.0462 1.0462 0.8106 0.8106 0.7686 0.5080 0.5080 0.2964 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15741.78628822 -Hartree energ DENC = -22074.10928357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.74678981 PAW double counting = 19048.87203948 -18904.43743266 entropy T*S EENTRO = 0.03888098 eigenvalues EBANDS = -2158.17134640 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03235855 eV energy without entropy = -383.07123953 energy(sigma->0) = -383.04531888 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1172844E-02 (-0.7507351E-05) number of electron 184.0000032 magnetization augmentation part 6.1538892 magnetization Broyden mixing: rms(total) = 0.38421E-02 rms(broyden)= 0.38415E-02 rms(prec ) = 0.44275E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6025 7.1504 3.4164 2.3002 1.9133 1.9133 1.4344 1.1464 1.1464 0.9849 0.9849 1.0278 0.8762 0.8177 0.8177 0.5082 0.5082 0.2964 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15741.78628822 -Hartree energ DENC = -22074.27509211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.74513203 PAW double counting = 19049.35646869 -18904.92159867 entropy T*S EENTRO = 0.03891666 eigenvalues EBANDS = -2158.00535181 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03353140 eV energy without entropy = -383.07244806 energy(sigma->0) = -383.04650362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.3618014E-02 (-0.3015161E-04) number of electron 184.0000032 magnetization augmentation part 6.1538386 magnetization Broyden mixing: rms(total) = 0.40063E-02 rms(broyden)= 0.39712E-02 rms(prec ) = 0.44490E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5950 7.5708 3.6095 2.2922 1.9663 1.9663 1.3791 0.9785 0.9785 1.1357 1.1357 1.0321 0.8886 0.8886 0.5082 0.5082 0.8393 0.7370 0.2964 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15741.78628822 -Hartree energ DENC = -22074.53394843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.73732038 PAW double counting = 19051.24308497 -18906.80784403 entropy T*S EENTRO = 0.03940383 eigenvalues EBANDS = -2157.74315994 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03714941 eV energy without entropy = -383.07655324 energy(sigma->0) = -383.05028402 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.6640846E-03 (-0.5189791E-05) number of electron 184.0000032 magnetization augmentation part 6.1538057 magnetization Broyden mixing: rms(total) = 0.14105E-02 rms(broyden)= 0.14064E-02 rms(prec ) = 0.15887E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6150 7.7788 3.9659 2.3759 2.3759 1.5511 1.5511 1.0291 1.0291 1.0571 1.0571 1.1146 1.1146 0.9811 0.8575 0.8575 0.5082 0.5082 0.2964 0.6761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15741.78628822 -Hartree energ DENC = -22074.63979353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.73665277 PAW double counting = 19051.66507209 -18907.22964355 entropy T*S EENTRO = 0.03919982 eigenvalues EBANDS = -2157.63729491 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03781350 eV energy without entropy = -383.07701332 energy(sigma->0) = -383.05088010 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 276 total energy-change (2. order) :-0.6841968E-03 (-0.4447297E-05) number of electron 184.0000032 magnetization augmentation part 6.1537920 magnetization Broyden mixing: rms(total) = 0.63233E-03 rms(broyden)= 0.62627E-03 rms(prec ) = 0.75825E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6594 8.1896 4.4212 2.5417 2.5417 1.7365 1.7365 1.0623 1.0623 1.0626 1.0626 1.1871 1.0582 1.0582 0.8519 0.8519 0.5082 0.5082 0.2964 0.7478 0.7038 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15741.78628822 -Hartree energ DENC = -22074.66702294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.73529963 PAW double counting = 19051.85390086 -18907.41835552 entropy T*S EENTRO = 0.03914948 eigenvalues EBANDS = -2157.60946303 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03849769 eV energy without entropy = -383.07764717 energy(sigma->0) = -383.05154752 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.4305324E-03 (-0.1376669E-05) number of electron 184.0000032 magnetization augmentation part 6.1537568 magnetization Broyden mixing: rms(total) = 0.56862E-03 rms(broyden)= 0.56745E-03 rms(prec ) = 0.64449E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6788 8.4002 4.7735 2.6396 2.6396 1.6182 1.6182 1.3275 1.3275 1.0766 1.0766 1.0569 1.0569 1.0546 1.0546 0.8619 0.8619 0.5082 0.5082 0.2964 0.8147 0.6827 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15741.78628822 -Hartree energ DENC = -22074.67794081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.73466026 PAW double counting = 19051.68421157 -18907.24865196 entropy T*S EENTRO = 0.03912638 eigenvalues EBANDS = -2157.59832748 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03892822 eV energy without entropy = -383.07805460 energy(sigma->0) = -383.05197035 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.2147369E-03 (-0.8519261E-06) number of electron 184.0000032 magnetization augmentation part 6.1537427 magnetization Broyden mixing: rms(total) = 0.63238E-03 rms(broyden)= 0.63014E-03 rms(prec ) = 0.70939E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7046 8.5225 5.2688 2.6797 2.6797 1.7289 1.7289 1.4857 1.4857 1.1049 1.1049 1.0515 1.0515 0.2964 0.5082 0.5082 1.0336 1.0336 0.8738 0.8738 0.9771 0.8145 0.6891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15741.78628822 -Hartree energ DENC = -22074.67979590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.73439415 PAW double counting = 19051.11818263 -18906.68267231 entropy T*S EENTRO = 0.03908976 eigenvalues EBANDS = -2157.59633511 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03914296 eV energy without entropy = -383.07823272 energy(sigma->0) = -383.05217288 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.9274420E-04 (-0.4986140E-06) number of electron 184.0000032 magnetization augmentation part 6.1537348 magnetization Broyden mixing: rms(total) = 0.17009E-03 rms(broyden)= 0.16629E-03 rms(prec ) = 0.20117E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7203 8.6641 5.3661 3.0542 2.5993 2.0046 2.0046 1.3719 1.3719 1.0766 1.0766 0.2964 0.5082 0.5082 1.0674 1.0674 1.1451 1.1451 0.8750 0.8750 1.0025 1.0025 0.7711 0.7136 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15741.78628822 -Hartree energ DENC = -22074.67742648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.73447666 PAW double counting = 19051.10723378 -18906.67179574 entropy T*S EENTRO = 0.03912795 eigenvalues EBANDS = -2157.59884569 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03923571 eV energy without entropy = -383.07836366 energy(sigma->0) = -383.05227836 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 204 total energy-change (2. order) :-0.5844588E-04 (-0.2302737E-06) number of electron 184.0000032 magnetization augmentation part 6.1537376 magnetization Broyden mixing: rms(total) = 0.21107E-03 rms(broyden)= 0.20988E-03 rms(prec ) = 0.23899E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7437 8.7831 5.7837 3.3572 2.4045 2.4045 1.6790 1.6790 1.4288 1.4288 1.0974 1.0974 1.0418 1.0418 0.2964 0.5082 0.5082 1.1077 1.1077 0.8702 0.8702 0.9278 0.9278 0.7936 0.7034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15741.78628822 -Hartree energ DENC = -22074.67787116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.73442807 PAW double counting = 19050.91929910 -18906.48386080 entropy T*S EENTRO = 0.03914012 eigenvalues EBANDS = -2157.59842328 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03929415 eV energy without entropy = -383.07843427 energy(sigma->0) = -383.05234086 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.2696970E-04 (-0.1300891E-06) number of electron 184.0000032 magnetization augmentation part 6.1537415 magnetization Broyden mixing: rms(total) = 0.77878E-04 rms(broyden)= 0.77290E-04 rms(prec ) = 0.92063E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7537 8.8794 5.9786 3.6415 2.5528 2.5528 1.7531 1.7531 1.2976 1.2976 1.0870 1.0870 1.1231 1.1231 0.2964 0.5082 0.5082 1.1077 1.0589 1.0589 0.9625 0.9625 0.8836 0.8836 0.7846 0.7002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15741.78628822 -Hartree energ DENC = -22074.67643246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.73444096 PAW double counting = 19050.95979615 -18906.52437943 entropy T*S EENTRO = 0.03912643 eigenvalues EBANDS = -2157.59986658 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03932112 eV energy without entropy = -383.07844755 energy(sigma->0) = -383.05236326 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.1515789E-04 (-0.6133875E-07) number of electron 184.0000032 magnetization augmentation part 6.1537448 magnetization Broyden mixing: rms(total) = 0.63086E-04 rms(broyden)= 0.63038E-04 rms(prec ) = 0.71573E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7839 8.9956 6.1850 4.0941 2.5407 2.5407 1.5057 1.5057 1.6373 1.6373 1.5296 1.1173 1.1173 1.2273 1.2273 1.0585 1.0585 0.2964 0.5082 0.5082 0.8739 0.8739 0.9511 0.9511 0.9503 0.7882 0.7017 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15741.78628822 -Hartree energ DENC = -22074.67550453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.73444525 PAW double counting = 19050.99485977 -18906.55944264 entropy T*S EENTRO = 0.03912654 eigenvalues EBANDS = -2157.60081450 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03933628 eV energy without entropy = -383.07846282 energy(sigma->0) = -383.05237846 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.9073872E-05 (-0.3904281E-07) number of electron 184.0000032 magnetization augmentation part 6.1537448 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15741.78628822 -Hartree energ DENC = -22074.67424945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.73446950 PAW double counting = 19051.01649586 -18906.58106438 entropy T*S EENTRO = 0.03912442 eigenvalues EBANDS = -2157.60211512 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03934535 eV energy without entropy = -383.07846978 energy(sigma->0) = -383.05238683 -------------------------------------------------------------------------------------------------------- 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 -57.6382 2 -57.5509 3 -57.7775 4 -57.7284 5 -57.3896 6 -58.0539 7 -93.1977 8 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-.354E+01 -.553E+01 0.278E+01 0.928E-06 0.226E-04 -.388E-04 ----------------------------------------------------------------------------------------------- -.416E+02 0.199E+02 0.933E+02 -.185E-12 0.853E-13 -.476E-12 0.416E+02 -.200E+02 -.933E+02 -.539E-03 -.498E-03 0.314E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.86526 10.51441 6.35341 -0.017635 0.060967 -0.004964 11.24931 8.33283 8.54957 0.005470 -0.003436 -0.001247 13.95443 10.28775 6.17407 -0.313769 0.308663 0.130647 17.38975 7.14115 4.62347 0.072136 -0.025023 -0.022032 15.53241 7.88717 6.96495 -0.003900 -0.137257 -0.277729 15.08230 5.14785 4.00192 0.000732 0.002863 0.000943 10.29896 9.85146 8.01930 -0.022165 0.009093 0.021566 12.48953 11.40775 6.27852 0.158211 0.029477 -0.106261 7.14178 9.52357 8.35866 0.006043 -0.026525 0.000979 5.47233 7.86333 10.20852 0.000332 0.007536 -0.005099 7.02138 6.54891 7.87041 -0.009641 0.009114 -0.007171 17.28322 7.78779 6.38496 -0.111084 -0.157399 0.186065 16.90942 5.36000 4.35625 0.000886 -0.029778 -0.010818 19.23207 10.20673 6.88428 0.071786 0.009020 0.061304 18.96323 12.38431 8.94563 0.110412 0.052272 0.092774 18.05259 12.90440 6.10401 0.008079 -0.001497 0.147945 10.39820 11.05649 9.14765 -0.006427 -0.006492 0.003423 8.71254 9.40968 7.89966 -0.004659 -0.003023 0.003606 12.56906 12.25114 7.72715 -0.113062 0.136338 -0.016357 12.51652 12.40501 4.95140 -0.160971 0.246071 -0.052727 18.14234 6.82001 7.40613 0.374424 -0.077513 -0.024297 17.91777 9.31062 6.45428 0.020465 -0.012930 0.000690 17.36819 4.58676 5.76987 0.000824 -0.001596 -0.007883 17.80041 4.62166 3.15747 0.003067 0.004039 -0.009966 6.55337 7.94932 8.83053 -0.000123 0.003556 -0.003750 7.05803 6.79553 6.16608 -0.002411 -0.005286 -0.000670 4.04620 8.82929 10.10116 0.003016 -0.002503 0.001632 18.76936 11.82851 7.29291 -0.076796 0.022457 -0.179079 18.38600 12.51846 4.45996 -0.001626 -0.004271 0.009756 20.54866 12.78162 9.49282 0.019363 0.003033 -0.009101 10.85942 9.70557 5.60256 0.025596 0.040652 -0.002606 10.11756 11.25332 6.02273 -0.167072 0.006631 -0.025048 11.11095 11.70027 8.95187 0.002354 0.004721 0.007322 11.14927 7.51234 7.82272 0.000150 -0.001422 0.000389 10.86941 7.97119 9.51728 -0.001209 0.005201 -0.004508 12.32072 8.55188 8.67433 0.000444 -0.001928 -0.002893 14.93469 10.77137 6.18891 0.142572 0.275454 -0.029187 13.91518 9.64381 5.29236 -0.139055 -0.043731 -0.247414 13.93276 9.64237 7.05172 -0.168566 0.010822 0.150327 13.33391 12.83087 7.86986 -0.003350 0.025909 0.017931 13.38654 12.55083 4.54563 -0.065746 0.023998 0.018909 6.96957 10.43733 9.52842 0.001730 0.001386 -0.001979 6.37753 10.05562 7.19291 0.000025 0.002114 -0.005479 5.08621 6.42962 10.33055 0.000868 -0.007414 0.005850 6.16377 8.35064 11.43656 0.002620 0.004760 0.002112 8.39899 6.11609 8.24446 0.004744 -0.003345 -0.001195 6.02718 5.48164 8.17558 -0.003641 -0.005583 0.001472 7.85063 7.27735 5.74799 -0.004076 -0.000967 0.001473 6.20339 7.01079 5.65716 0.003431 0.000098 0.003166 4.04125 9.78161 10.45683 0.000600 -0.003795 -0.003316 3.36664 8.71079 9.35383 0.004821 0.000277 0.005753 16.80549 7.77714 3.93579 0.008516 0.013127 0.048601 18.44781 7.24451 4.32909 0.049497 -0.015888 -0.075019 18.06027 5.88203 7.14014 0.071965 -0.120015 0.043159 15.00874 8.50396 6.23997 0.085725 -0.156343 -0.078630 15.44590 8.39444 7.93269 0.045401 -0.099344 0.148085 14.97460 6.94418 6.98334 0.215348 -0.279607 0.195855 14.80240 4.08558 3.93255 0.008718 -0.000753 0.002577 14.80424 5.63043 3.05115 -0.003528 -0.001743 0.004315 14.46984 5.60474 4.79387 0.002890 -0.001988 0.003230 17.44871 3.61966 5.73656 0.006118 0.012646 -0.000203 17.40419 4.53960 2.27677 0.000468 -0.000108 -0.000666 19.89596 9.63416 8.09544 -0.023408 -0.001747 -0.032755 20.18640 10.20197 5.73512 -0.028170 -0.006398 0.004672 18.13913 13.62594 9.04484 -0.011694 0.005034 -0.015643 18.47399 11.32568 9.87031 -0.014869 -0.026221 0.010109 16.55898 12.88724 6.21935 0.007925 -0.002291 -0.007300 18.56148 14.28226 6.37628 -0.009202 -0.027627 -0.015689 17.89600 11.75082 4.01006 -0.048084 -0.045963 -0.039462 19.33267 12.59028 4.09728 0.062935 0.012446 -0.020769 21.19013 12.03555 9.75887 -0.043327 0.059494 -0.024481 21.05788 13.56353 9.08254 -0.031438 -0.060515 0.036753 ----------------------------------------------------------------------------------- total drift: 0.014300 -0.030623 -0.016837 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.0393453529 eV energy without entropy= -383.0784697766 energy(sigma->0) = -383.05238683 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.497 0.013 2.181 2 0.672 1.505 0.017 2.194 3 0.678 1.528 0.018 2.224 4 0.672 1.494 0.013 2.179 5 0.676 1.528 0.018 2.222 6 0.672 1.504 0.017 2.192 7 0.666 0.959 0.335 1.960 8 0.674 0.973 0.326 1.973 9 0.674 0.965 0.272 1.911 10 0.678 0.982 0.237 1.897 11 0.679 0.981 0.235 1.895 12 0.669 0.970 0.342 1.982 13 0.672 0.958 0.318 1.948 14 0.674 0.966 0.272 1.911 15 0.678 0.983 0.238 1.899 16 0.679 0.977 0.238 1.894 17 1.244 2.948 0.010 4.203 18 1.233 2.980 0.004 4.217 19 1.243 2.950 0.010 4.203 20 1.245 2.944 0.011 4.200 21 1.246 2.950 0.011 4.206 22 1.236 2.972 0.005 4.213 23 1.242 2.951 0.010 4.203 24 1.245 2.945 0.010 4.200 25 0.976 2.189 0.006 3.171 26 0.963 2.236 0.014 3.213 27 0.962 2.237 0.014 3.213 28 0.974 2.198 0.006 3.178 29 0.963 2.237 0.014 3.215 30 0.963 2.234 0.014 3.211 31 0.159 0.002 0.000 0.161 32 0.159 0.002 0.000 0.161 33 0.149 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.162 0.002 0.000 0.165 38 0.164 0.002 0.000 0.166 39 0.164 0.002 0.000 0.167 40 0.154 0.006 0.000 0.161 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 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.159 0.002 0.000 0.161 54 0.150 0.006 0.000 0.156 55 0.166 0.003 0.000 0.169 56 0.162 0.002 0.000 0.165 57 0.162 0.002 0.000 0.165 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 0.151 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 0.152 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.152 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.160 0.004 0.000 0.164 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.13 55.85 3.05 92.03 total amount of memory used by VASP MPI-rank0 1508451. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7973. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 312.956 User time (sec): 308.041 System time (sec): 4.915 Elapsed time (sec): 313.035 Maximum memory used (kb): 2890236. Average memory used (kb): N/A Minor page faults: 247776 Major page faults: 0 Voluntary context switches: 3586