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 02:02:21 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 0.358 0.547 0.414- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.354 0.435 0.559- 35 1.10 34 1.10 36 1.10 7 1.87 3 0.451 0.477 0.395- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.633 0.646 0.349- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.601 0.552 0.501- 57 1.10 56 1.10 55 1.10 12 1.87 6 0.645 0.752 0.503- 60 1.10 59 1.10 58 1.10 13 1.87 7 0.335 0.520 0.525- 17 1.65 18 1.66 2 1.87 1 1.88 8 0.420 0.557 0.410- 20 1.66 19 1.68 1 1.86 3 1.87 9 0.229 0.523 0.559- 43 1.49 42 1.49 18 1.63 25 1.75 10 0.187 0.436 0.701- 45 1.49 44 1.49 27 1.73 25 1.76 11 0.210 0.377 0.518- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.590 0.583 0.386- 22 1.63 21 1.67 5 1.87 4 1.88 13 0.627 0.734 0.386- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.584 0.459 0.246- 64 1.49 63 1.49 22 1.64 28 1.73 15 0.553 0.324 0.313- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.651 0.355 0.315- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.348 0.577 0.601- 33 0.98 7 1.65 18 0.280 0.519 0.518- 9 1.63 7 1.66 19 0.433 0.592 0.509- 40 0.97 8 1.68 20 0.433 0.609 0.327- 41 0.98 8 1.66 21 0.539 0.619 0.381- 54 0.99 12 1.67 22 0.590 0.519 0.319- 12 1.63 14 1.64 23 0.572 0.749 0.374- 61 0.97 13 1.68 24 0.655 0.784 0.316- 62 0.97 13 1.66 25 0.210 0.445 0.593- 9 1.75 10 1.76 11 1.76 26 0.204 0.398 0.408- 48 1.02 49 1.02 11 1.72 27 0.137 0.476 0.721- 50 1.02 51 1.02 10 1.73 28 0.596 0.381 0.289- 14 1.73 15 1.76 16 1.76 29 0.692 0.401 0.263- 70 1.01 69 1.01 16 1.72 30 0.529 0.281 0.226- 71 1.02 72 1.02 15 1.72 31 0.348 0.511 0.362- 1 1.10 32 0.343 0.595 0.397- 1 1.10 33 0.378 0.595 0.591- 17 0.98 34 0.345 0.396 0.510- 2 1.10 35 0.338 0.421 0.623- 2 1.10 36 0.390 0.434 0.569- 2 1.10 37 0.487 0.487 0.392- 3 1.10 38 0.441 0.453 0.332- 3 1.10 39 0.445 0.442 0.450- 3 1.10 40 0.463 0.607 0.515- 19 0.97 41 0.465 0.612 0.315- 20 0.98 42 0.228 0.567 0.639- 9 1.49 43 0.201 0.551 0.487- 9 1.49 44 0.181 0.363 0.715- 10 1.49 45 0.219 0.466 0.767- 10 1.49 46 0.254 0.340 0.524- 11 1.49 47 0.173 0.332 0.545- 11 1.49 48 0.231 0.413 0.372- 26 1.02 49 0.176 0.422 0.386- 26 1.02 50 0.136 0.525 0.736- 27 1.02 51 0.109 0.462 0.687- 27 1.02 52 0.666 0.628 0.368- 4 1.10 53 0.632 0.647 0.275- 4 1.10 54 0.541 0.668 0.376- 21 0.99 55 0.633 0.525 0.504- 5 1.10 56 0.575 0.516 0.522- 5 1.10 57 0.602 0.592 0.551- 5 1.10 58 0.640 0.804 0.521- 6 1.10 59 0.681 0.740 0.512- 6 1.10 60 0.626 0.721 0.550- 6 1.10 61 0.562 0.795 0.371- 23 0.97 62 0.673 0.820 0.341- 24 0.97 63 0.536 0.457 0.218- 14 1.49 64 0.613 0.475 0.169- 14 1.49 65 0.573 0.273 0.374- 15 1.49 66 0.516 0.362 0.356- 15 1.49 67 0.660 0.361 0.412- 16 1.49 68 0.655 0.284 0.286- 16 1.49 69 0.705 0.442 0.294- 29 1.01 70 0.695 0.404 0.196- 29 1.01 71 0.507 0.304 0.185- 30 1.02 72 0.546 0.246 0.192- 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) 0.358161620 0.546644060 0.413963000 0.353683440 0.434813990 0.559454160 0.451025460 0.477212150 0.395067160 0.632686410 0.645994920 0.348976020 0.600617590 0.551591470 0.501294200 0.645220250 0.751510380 0.502658320 0.334807920 0.520123760 0.524785450 0.419854160 0.557459840 0.409678310 0.229400870 0.522813390 0.558925960 0.187303820 0.436451820 0.700598600 0.210296480 0.377025930 0.518063300 0.589558290 0.583447100 0.386320520 0.627032780 0.734467850 0.385501540 0.584036360 0.458601370 0.246232670 0.553011770 0.324346860 0.312884500 0.651172170 0.355239370 0.314502190 0.347926600 0.576831600 0.600688940 0.279687590 0.518555640 0.517640940 0.432755440 0.592169970 0.508694260 0.432968640 0.608886820 0.326753490 0.539234620 0.618917580 0.380653630 0.590385090 0.519013950 0.319372950 0.572205040 0.749300510 0.373969440 0.654814160 0.783827450 0.315592610 0.209750380 0.444712250 0.593110180 0.204235970 0.398189970 0.407611220 0.136885420 0.475526760 0.720749820 0.596427110 0.380501780 0.289191220 0.692126380 0.401394900 0.263441970 0.528973450 0.281129890 0.225864390 0.348118570 0.510850490 0.361723700 0.342511600 0.594969650 0.396999330 0.377869760 0.595169460 0.591190470 0.344993750 0.396213850 0.510071220 0.337962550 0.420949380 0.623160700 0.390055630 0.433575380 0.569434710 0.487128150 0.486704140 0.392030480 0.441457630 0.452888660 0.332096600 0.444849720 0.441686590 0.449600520 0.463473080 0.607166870 0.514905680 0.464982220 0.612036840 0.315378810 0.227728930 0.567030950 0.639193510 0.200522400 0.550951860 0.487274700 0.180620230 0.363360310 0.714868590 0.218856690 0.465601270 0.766637680 0.253567890 0.340450510 0.523888710 0.172706120 0.332416040 0.544705880 0.231220310 0.412849390 0.371611170 0.176242560 0.421614030 0.385506020 0.136092790 0.525100650 0.735770920 0.108853210 0.461700940 0.687315800 0.666077990 0.627612850 0.367687040 0.631910340 0.646791430 0.275341410 0.541344540 0.667946960 0.375910630 0.632725530 0.525006300 0.504080970 0.574501150 0.516063190 0.521609320 0.601502380 0.592145170 0.550843800 0.639961760 0.804292490 0.520830220 0.680817490 0.740098270 0.512022410 0.626223010 0.720948230 0.550393500 0.561801320 0.795173470 0.371049430 0.672740490 0.819509640 0.340646370 0.536330220 0.456643430 0.217563980 0.613184460 0.474701960 0.168699180 0.572828160 0.273423590 0.373951400 0.516091890 0.362014920 0.356097860 0.660328800 0.361313380 0.412103250 0.654880170 0.283779410 0.286471790 0.705375550 0.442202150 0.293710410 0.695080360 0.404346690 0.196150310 0.506741890 0.304351270 0.184898730 0.546415770 0.245580850 0.191883510 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) 0.35816162 0.54664406 0.41396300 0.35368344 0.43481399 0.55945416 0.45102546 0.47721215 0.39506716 0.63268641 0.64599492 0.34897602 0.60061759 0.55159147 0.50129420 0.64522025 0.75151038 0.50265832 0.33480792 0.52012376 0.52478545 0.41985416 0.55745984 0.40967831 0.22940087 0.52281339 0.55892596 0.18730382 0.43645182 0.70059860 0.21029648 0.37702593 0.51806330 0.58955829 0.58344710 0.38632052 0.62703278 0.73446785 0.38550154 0.58403636 0.45860137 0.24623267 0.55301177 0.32434686 0.31288450 0.65117217 0.35523937 0.31450219 0.34792660 0.57683160 0.60068894 0.27968759 0.51855564 0.51764094 0.43275544 0.59216997 0.50869426 0.43296864 0.60888682 0.32675349 0.53923462 0.61891758 0.38065363 0.59038509 0.51901395 0.31937295 0.57220504 0.74930051 0.37396944 0.65481416 0.78382745 0.31559261 0.20975038 0.44471225 0.59311018 0.20423597 0.39818997 0.40761122 0.13688542 0.47552676 0.72074982 0.59642711 0.38050178 0.28919122 0.69212638 0.40139490 0.26344197 0.52897345 0.28112989 0.22586439 0.34811857 0.51085049 0.36172370 0.34251160 0.59496965 0.39699933 0.37786976 0.59516946 0.59119047 0.34499375 0.39621385 0.51007122 0.33796255 0.42094938 0.62316070 0.39005563 0.43357538 0.56943471 0.48712815 0.48670414 0.39203048 0.44145763 0.45288866 0.33209660 0.44484972 0.44168659 0.44960052 0.46347308 0.60716687 0.51490568 0.46498222 0.61203684 0.31537881 0.22772893 0.56703095 0.63919351 0.20052240 0.55095186 0.48727470 0.18062023 0.36336031 0.71486859 0.21885669 0.46560127 0.76663768 0.25356789 0.34045051 0.52388871 0.17270612 0.33241604 0.54470588 0.23122031 0.41284939 0.37161117 0.17624256 0.42161403 0.38550602 0.13609279 0.52510065 0.73577092 0.10885321 0.46170094 0.68731580 0.66607799 0.62761285 0.36768704 0.63191034 0.64679143 0.27534141 0.54134454 0.66794696 0.37591063 0.63272553 0.52500630 0.50408097 0.57450115 0.51606319 0.52160932 0.60150238 0.59214517 0.55084380 0.63996176 0.80429249 0.52083022 0.68081749 0.74009827 0.51202241 0.62622301 0.72094823 0.55039350 0.56180132 0.79517347 0.37104943 0.67274049 0.81950964 0.34064637 0.53633022 0.45664343 0.21756398 0.61318446 0.47470196 0.16869918 0.57282816 0.27342359 0.37395140 0.51609189 0.36201492 0.35609786 0.66032880 0.36131338 0.41210325 0.65488017 0.28377941 0.28647179 0.70537555 0.44220215 0.29371041 0.69508036 0.40434669 0.19615031 0.50674189 0.30435127 0.18489873 0.54641577 0.24558085 0.19188351 position of ions in cartesian coordinates (Angst): 10.74484860 10.93288120 6.20944500 10.61050320 8.69627980 8.39181240 13.53076380 9.54424300 5.92600740 18.98059230 12.91989840 5.23464030 18.01852770 11.03182940 7.51941300 19.35660750 15.03020760 7.53987480 10.04423760 10.40247520 7.87178175 12.59562480 11.14919680 6.14517465 6.88202610 10.45626780 8.38388940 5.61911460 8.72903640 10.50897900 6.30889440 7.54051860 7.77094950 17.68674870 11.66894200 5.79480780 18.81098340 14.68935700 5.78252310 17.52109080 9.17202740 3.69349005 16.59035310 6.48693720 4.69326750 19.53516510 7.10478740 4.71753285 10.43779800 11.53663200 9.01033410 8.39062770 10.37111280 7.76461410 12.98266320 11.84339940 7.63041390 12.98905920 12.17773640 4.90130235 16.17703860 12.37835160 5.70980445 17.71155270 10.38027900 4.79059425 17.16615120 14.98601020 5.60954160 19.64442480 15.67654900 4.73388915 6.29251140 8.89424500 8.89665270 6.12707910 7.96379940 6.11416830 4.10656260 9.51053520 10.81124730 17.89281330 7.61003560 4.33786830 20.76379140 8.02789800 3.95162955 15.86920350 5.62259780 3.38796585 10.44355710 10.21700980 5.42585550 10.27534800 11.89939300 5.95498995 11.33609280 11.90338920 8.86785705 10.34981250 7.92427700 7.65106830 10.13887650 8.41898760 9.34741050 11.70166890 8.67150760 8.54152065 14.61384450 9.73408280 5.88045720 13.24372890 9.05777320 4.98144900 13.34549160 8.83373180 6.74400780 13.90419240 12.14333740 7.72358520 13.94946660 12.24073680 4.73068215 6.83186790 11.34061900 9.58790265 6.01567200 11.01903720 7.30912050 5.41860690 7.26720620 10.72302885 6.56570070 9.31202540 11.49956520 7.60703670 6.80901020 7.85833065 5.18118360 6.64832080 8.17058820 6.93660930 8.25698780 5.57416755 5.28727680 8.43228060 5.78259030 4.08278370 10.50201300 11.03656380 3.26559630 9.23401880 10.30973700 19.98233970 12.55225700 5.51530560 18.95731020 12.93582860 4.13012115 16.24033620 13.35893920 5.63865945 18.98176590 10.50012600 7.56121455 17.23503450 10.32126380 7.82413980 18.04507140 11.84290340 8.26265700 19.19885280 16.08584980 7.81245330 20.42452470 14.80196540 7.68033615 18.78669030 14.41896460 8.25590250 16.85403960 15.90346940 5.56574145 20.18221470 16.39019280 5.10969555 16.08990660 9.13286860 3.26345970 18.39553380 9.49403920 2.53048770 17.18484480 5.46847180 5.60927100 15.48275670 7.24029840 5.34146790 19.80986400 7.22626760 6.18154875 19.64640510 5.67558820 4.29707685 21.16126650 8.84404300 4.40565615 20.85241080 8.08693380 2.94225465 15.20225670 6.08702540 2.77348095 16.39247310 4.91161700 2.87825265 -------------------------------------------------------------------------------------------------------- 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 1508476. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7998. 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 2401 Maximum index for augmentation-charges 4243 (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) : 0.1509403E+04 (-0.4351393E+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 = 15401.38181747 -Hartree energ DENC = -20920.00443643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.77887848 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00215286 eigenvalues EBANDS = -1041.60084588 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1509.40321296 eV energy without entropy = 1509.40536583 energy(sigma->0) = 1509.40393059 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.1256501E+04 (-0.1178732E+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 = 15401.38181747 -Hartree energ DENC = -20920.00443643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.77887848 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03945057 eigenvalues EBANDS = -2298.14375964 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 252.90190265 eV energy without entropy = 252.86245207 energy(sigma->0) = 252.88875246 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.6080451E+03 (-0.6041990E+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 = 15401.38181747 -Hartree energ DENC = -20920.00443643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.77887848 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01903284 eigenvalues EBANDS = -2906.16842253 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.14317798 eV energy without entropy = -355.16221082 energy(sigma->0) = -355.14952226 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7810889E+02 (-0.7778338E+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 = 15401.38181747 -Hartree energ DENC = -20920.00443643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.77887848 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03376575 eigenvalues EBANDS = -2984.29205037 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.25207291 eV energy without entropy = -433.28583866 energy(sigma->0) = -433.26332816 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.1841063E+01 (-0.1838041E+01) number of electron 184.0000008 magnetization augmentation part 8.2881998 magnetization Broyden mixing: rms(total) = 0.42607E+01 rms(broyden)= 0.42582E+01 rms(prec ) = 0.44204E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.38181747 -Hartree energ DENC = -20920.00443643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.77887848 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03420282 eigenvalues EBANDS = -2986.13355073 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.09313619 eV energy without entropy = -435.12733902 energy(sigma->0) = -435.10453714 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4589596E+02 (-0.1491189E+02) number of electron 184.0000007 magnetization augmentation part 6.4029542 magnetization Broyden mixing: rms(total) = 0.20818E+01 rms(broyden)= 0.20811E+01 rms(prec ) = 0.21194E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1512 1.1512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.38181747 -Hartree energ DENC = -21346.29847479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.10321792 PAW double counting = 10127.52128423 -9982.02839669 entropy T*S EENTRO = 0.04095077 eigenvalues EBANDS = -2534.15928258 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.19717808 eV energy without entropy = -389.23812885 energy(sigma->0) = -389.21082834 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3458405E+01 (-0.1249029E+01) number of electron 184.0000008 magnetization augmentation part 6.1081194 magnetization Broyden mixing: rms(total) = 0.10371E+01 rms(broyden)= 0.10368E+01 rms(prec ) = 0.10617E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2901 1.2901 1.2901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.38181747 -Hartree energ DENC = -21486.17013283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.30630445 PAW double counting = 15046.59119889 -14901.82864885 entropy T*S EENTRO = 0.04494429 eigenvalues EBANDS = -2398.30596190 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.73877289 eV energy without entropy = -385.78371718 energy(sigma->0) = -385.75375432 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1425337E+01 (-0.1910491E+00) number of electron 184.0000008 magnetization augmentation part 6.2033413 magnetization Broyden mixing: rms(total) = 0.42374E+00 rms(broyden)= 0.42367E+00 rms(prec ) = 0.44301E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4833 2.2893 1.0804 1.0804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.38181747 -Hartree energ DENC = -21557.76027119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.27847000 PAW double counting = 17259.32685495 -17114.78388676 entropy T*S EENTRO = 0.04820132 eigenvalues EBANDS = -2329.04632769 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.31343631 eV energy without entropy = -384.36163763 energy(sigma->0) = -384.32950342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5307476E+00 (-0.1491422E+00) number of electron 184.0000008 magnetization augmentation part 6.1739676 magnetization Broyden mixing: rms(total) = 0.10428E+00 rms(broyden)= 0.10414E+00 rms(prec ) = 0.12302E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3311 2.3182 1.0082 1.0082 0.9897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.38181747 -Hartree energ DENC = -21639.45672349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.51310965 PAW double counting = 18936.84539464 -18792.60839919 entropy T*S EENTRO = 0.01488551 eigenvalues EBANDS = -2250.71447891 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.78268873 eV energy without entropy = -383.79757424 energy(sigma->0) = -383.78765056 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5507417E-01 (-0.1042823E-01) number of electron 184.0000007 magnetization augmentation part 6.1642722 magnetization Broyden mixing: rms(total) = 0.78001E-01 rms(broyden)= 0.77969E-01 rms(prec ) = 0.94548E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3246 2.2673 1.3269 0.9113 1.0587 1.0587 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.38181747 -Hartree energ DENC = -21656.80732759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.99047901 PAW double counting = 19006.48496280 -18862.21667268 entropy T*S EENTRO = 0.02023415 eigenvalues EBANDS = -2233.82281332 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72761456 eV energy without entropy = -383.74784870 energy(sigma->0) = -383.73435927 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3726743E-01 (-0.7810702E-02) number of electron 184.0000007 magnetization augmentation part 6.1648175 magnetization Broyden mixing: rms(total) = 0.48049E-01 rms(broyden)= 0.48010E-01 rms(prec ) = 0.63471E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3313 2.0234 2.0234 1.1039 1.1039 0.8667 0.8667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.38181747 -Hartree energ DENC = -21673.00865663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.25591968 PAW double counting = 18994.83421156 -18850.49533561 entropy T*S EENTRO = 0.03311830 eigenvalues EBANDS = -2217.93312750 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69034713 eV energy without entropy = -383.72346543 energy(sigma->0) = -383.70138657 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.1811663E-01 (-0.2832796E-02) number of electron 184.0000008 magnetization augmentation part 6.1624888 magnetization Broyden mixing: rms(total) = 0.46372E-01 rms(broyden)= 0.46306E-01 rms(prec ) = 0.58344E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2914 2.2066 2.2066 1.1183 1.1183 0.8637 0.7630 0.7630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.38181747 -Hartree energ DENC = -21689.24577528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.55244556 PAW double counting = 18988.15773105 -18843.77730810 entropy T*S EENTRO = 0.03761516 eigenvalues EBANDS = -2202.02046196 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67223050 eV energy without entropy = -383.70984566 energy(sigma->0) = -383.68476889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.5976682E-02 (-0.4675886E-02) number of electron 184.0000007 magnetization augmentation part 6.1605306 magnetization Broyden mixing: rms(total) = 0.37219E-01 rms(broyden)= 0.37071E-01 rms(prec ) = 0.47545E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2725 2.4235 2.4235 1.1337 1.1337 0.9015 0.8780 0.8780 0.4084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.38181747 -Hartree energ DENC = -21697.25588028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.66961305 PAW double counting = 18980.62859695 -18836.22875073 entropy T*S EENTRO = 0.04043949 eigenvalues EBANDS = -2194.14379537 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66625382 eV energy without entropy = -383.70669331 energy(sigma->0) = -383.67973365 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.1128150E-02 (-0.9110053E-03) number of electron 184.0000008 magnetization augmentation part 6.1594198 magnetization Broyden mixing: rms(total) = 0.51836E-01 rms(broyden)= 0.51737E-01 rms(prec ) = 0.59717E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1888 2.3938 2.3938 1.0762 1.0762 1.0500 1.0500 0.6246 0.5175 0.5175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.38181747 -Hartree energ DENC = -21708.33099816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.83384163 PAW double counting = 18969.42373331 -18825.00393213 entropy T*S EENTRO = 0.03808946 eigenvalues EBANDS = -2183.24938284 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66512567 eV energy without entropy = -383.70321513 energy(sigma->0) = -383.67782216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.5584307E-03 (-0.3813957E-02) number of electron 184.0000007 magnetization augmentation part 6.1582500 magnetization Broyden mixing: rms(total) = 0.31158E-01 rms(broyden)= 0.30939E-01 rms(prec ) = 0.39638E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2548 3.0167 2.5748 1.0404 1.0404 1.1617 1.1617 1.0238 0.6135 0.6135 0.3011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.38181747 -Hartree energ DENC = -21709.99887291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.85902381 PAW double counting = 18966.62066850 -18822.20123405 entropy T*S EENTRO = 0.04140725 eigenvalues EBANDS = -2181.61019976 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66568410 eV energy without entropy = -383.70709135 energy(sigma->0) = -383.67948652 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.3667007E-02 (-0.1509660E-02) number of electron 184.0000008 magnetization augmentation part 6.1571330 magnetization Broyden mixing: rms(total) = 0.14437E-01 rms(broyden)= 0.14291E-01 rms(prec ) = 0.19674E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2508 3.4181 2.4913 1.1975 1.1975 1.1237 0.9670 0.9670 0.8254 0.6380 0.6380 0.2953 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.38181747 -Hartree energ DENC = -21724.69051919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04920407 PAW double counting = 18952.26427967 -18807.82360329 entropy T*S EENTRO = 0.03853513 eigenvalues EBANDS = -2167.13077057 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66935111 eV energy without entropy = -383.70788624 energy(sigma->0) = -383.68219615 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.7257503E-02 (-0.4581605E-03) number of electron 184.0000008 magnetization augmentation part 6.1561320 magnetization Broyden mixing: rms(total) = 0.25484E-01 rms(broyden)= 0.25434E-01 rms(prec ) = 0.29687E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2356 3.5724 2.5018 1.1174 1.1174 1.2229 1.2229 1.0327 0.7967 0.7967 0.5715 0.5715 0.3035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.38181747 -Hartree energ DENC = -21730.09504006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09702183 PAW double counting = 18944.98863827 -18800.54474261 entropy T*S EENTRO = 0.03826160 eigenvalues EBANDS = -2161.78427072 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67660861 eV energy without entropy = -383.71487021 energy(sigma->0) = -383.68936248 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.9354809E-02 (-0.2800379E-03) number of electron 184.0000008 magnetization augmentation part 6.1569400 magnetization Broyden mixing: rms(total) = 0.15642E-01 rms(broyden)= 0.15558E-01 rms(prec ) = 0.18313E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3769 4.6964 2.5474 1.7792 1.6112 1.0138 1.0138 1.0623 1.0623 0.8364 0.8364 0.5695 0.5695 0.3011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.38181747 -Hartree energ DENC = -21734.73603555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10709840 PAW double counting = 18934.24916924 -18789.79918194 entropy T*S EENTRO = 0.03924268 eigenvalues EBANDS = -2157.16977932 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68596342 eV energy without entropy = -383.72520610 energy(sigma->0) = -383.69904431 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1129452E-01 (-0.5535133E-03) number of electron 184.0000007 magnetization augmentation part 6.1568351 magnetization Broyden mixing: rms(total) = 0.96217E-02 rms(broyden)= 0.95372E-02 rms(prec ) = 0.10808E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3952 5.3210 2.6379 2.3200 1.3301 1.1219 1.1219 1.0368 1.0368 0.8063 0.6875 0.6875 0.5621 0.5621 0.3008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.38181747 -Hartree energ DENC = -21741.45164300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14013401 PAW double counting = 18925.54960526 -18781.09647212 entropy T*S EENTRO = 0.04026626 eigenvalues EBANDS = -2150.50267142 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69725794 eV energy without entropy = -383.73752420 energy(sigma->0) = -383.71068003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.3593658E-02 (-0.9295608E-04) number of electron 184.0000007 magnetization augmentation part 6.1564166 magnetization Broyden mixing: rms(total) = 0.10005E-01 rms(broyden)= 0.10001E-01 rms(prec ) = 0.11152E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3571 5.3933 2.6376 2.4244 1.1888 1.1574 1.1574 1.0944 1.0944 0.7467 0.7467 0.5650 0.5650 0.6424 0.6424 0.3010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.38181747 -Hartree energ DENC = -21742.71637834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14697391 PAW double counting = 18927.05982873 -18782.60837484 entropy T*S EENTRO = 0.04035176 eigenvalues EBANDS = -2149.24677589 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70085160 eV energy without entropy = -383.74120336 energy(sigma->0) = -383.71430219 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.3023458E-02 (-0.2575195E-04) number of electron 184.0000007 magnetization augmentation part 6.1562430 magnetization Broyden mixing: rms(total) = 0.51149E-02 rms(broyden)= 0.51080E-02 rms(prec ) = 0.59467E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4333 6.1456 2.8971 2.4779 1.2254 1.2254 0.9592 0.9592 1.1446 1.1446 1.1068 0.7461 0.7461 0.7228 0.5654 0.5654 0.3010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.38181747 -Hartree energ DENC = -21743.27553163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14704039 PAW double counting = 18931.23181296 -18786.78147297 entropy T*S EENTRO = 0.04005480 eigenvalues EBANDS = -2148.68930167 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70387506 eV energy without entropy = -383.74392986 energy(sigma->0) = -383.71722666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.4999110E-02 (-0.4007104E-04) number of electron 184.0000008 magnetization augmentation part 6.1560294 magnetization Broyden mixing: rms(total) = 0.39680E-02 rms(broyden)= 0.39536E-02 rms(prec ) = 0.45394E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5131 6.9733 3.2975 2.3588 1.7658 1.6395 1.3178 1.0233 1.0233 0.9314 0.9314 0.7999 0.7999 0.7128 0.7128 0.5673 0.5673 0.3010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.38181747 -Hartree energ DENC = -21744.46198474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14608860 PAW double counting = 18935.30680102 -18790.85673895 entropy T*S EENTRO = 0.03997355 eigenvalues EBANDS = -2147.50653672 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70887417 eV energy without entropy = -383.74884772 energy(sigma->0) = -383.72219869 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.4229314E-02 (-0.3278498E-04) number of electron 184.0000008 magnetization augmentation part 6.1559672 magnetization Broyden mixing: rms(total) = 0.53759E-02 rms(broyden)= 0.53569E-02 rms(prec ) = 0.59566E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5100 7.2040 3.3537 2.2940 2.2940 1.3254 1.3254 1.1081 1.1081 0.8946 0.8946 0.9089 0.9089 0.7523 0.7523 0.5651 0.5651 0.6252 0.3010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.38181747 -Hartree energ DENC = -21745.12341487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13902105 PAW double counting = 18937.43427957 -18792.98404388 entropy T*S EENTRO = 0.03981506 eigenvalues EBANDS = -2146.84228349 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71310349 eV energy without entropy = -383.75291854 energy(sigma->0) = -383.72637517 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.1029399E-02 (-0.8572050E-05) number of electron 184.0000008 magnetization augmentation part 6.1559652 magnetization Broyden mixing: rms(total) = 0.31946E-02 rms(broyden)= 0.31908E-02 rms(prec ) = 0.35232E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5596 7.4852 3.9212 2.4015 2.4015 1.4577 1.4577 1.1561 1.1561 0.9798 0.9798 0.7781 0.7781 0.8782 0.8365 0.8365 0.5661 0.5661 0.6960 0.3010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.38181747 -Hartree energ DENC = -21745.21349263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13746403 PAW double counting = 18937.19949163 -18792.74875214 entropy T*S EENTRO = 0.04000460 eigenvalues EBANDS = -2146.75237144 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71413288 eV energy without entropy = -383.75413749 energy(sigma->0) = -383.72746775 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.1273951E-02 (-0.1035341E-04) number of electron 184.0000007 magnetization augmentation part 6.1558609 magnetization Broyden mixing: rms(total) = 0.16437E-02 rms(broyden)= 0.16217E-02 rms(prec ) = 0.18150E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5782 7.9176 4.1703 2.4042 2.4042 1.6248 1.6248 1.1403 1.1403 1.0514 1.0514 0.8675 0.8675 0.9082 0.7947 0.7947 0.5659 0.5659 0.6847 0.6847 0.3010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.38181747 -Hartree energ DENC = -21745.27003137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13438749 PAW double counting = 18936.72714789 -18792.27636114 entropy T*S EENTRO = 0.04021094 eigenvalues EBANDS = -2146.69428371 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71540684 eV energy without entropy = -383.75561777 energy(sigma->0) = -383.72881048 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 268 total energy-change (2. order) :-0.4104957E-03 (-0.2124832E-05) number of electron 184.0000007 magnetization augmentation part 6.1558972 magnetization Broyden mixing: rms(total) = 0.18314E-02 rms(broyden)= 0.18301E-02 rms(prec ) = 0.20110E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5709 8.1203 4.2896 2.5135 2.5135 1.5549 1.5549 1.1945 1.1945 0.9418 0.9418 1.1064 0.9482 0.9482 0.7506 0.7506 0.5659 0.5659 0.7704 0.7704 0.6911 0.3010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.38181747 -Hartree energ DENC = -21745.28700762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13302575 PAW double counting = 18936.18806791 -18791.73705661 entropy T*S EENTRO = 0.04022085 eigenvalues EBANDS = -2146.67659068 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71581733 eV energy without entropy = -383.75603818 energy(sigma->0) = -383.72922428 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.1609164E-03 (-0.4987611E-06) number of electron 184.0000007 magnetization augmentation part 6.1558994 magnetization Broyden mixing: rms(total) = 0.10485E-02 rms(broyden)= 0.10473E-02 rms(prec ) = 0.11458E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6199 8.2630 4.7955 2.5431 2.5431 1.8386 1.8386 1.2211 1.2211 1.2842 0.9830 0.9830 0.9987 0.9987 0.8000 0.8000 0.8443 0.8443 0.5660 0.5660 0.7024 0.7024 0.3010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.38181747 -Hartree energ DENC = -21745.29498425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13245729 PAW double counting = 18935.90750345 -18791.45637751 entropy T*S EENTRO = 0.04016651 eigenvalues EBANDS = -2146.66826680 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71597825 eV energy without entropy = -383.75614476 energy(sigma->0) = -383.72936708 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.2854336E-03 (-0.1951685E-05) number of electron 184.0000007 magnetization augmentation part 6.1559227 magnetization Broyden mixing: rms(total) = 0.36851E-03 rms(broyden)= 0.35793E-03 rms(prec ) = 0.40404E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6392 8.4152 5.2741 2.5941 2.5941 1.7332 1.7332 1.5476 1.5476 1.1408 1.1408 1.0571 0.9386 0.9386 0.9092 0.9092 0.7988 0.7988 0.5660 0.5660 0.7535 0.7535 0.6914 0.3010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.38181747 -Hartree energ DENC = -21745.28447015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13173919 PAW double counting = 18935.89083624 -18791.43964497 entropy T*S EENTRO = 0.04009900 eigenvalues EBANDS = -2146.67834606 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71626368 eV energy without entropy = -383.75636268 energy(sigma->0) = -383.72963002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.8296377E-04 (-0.4636394E-06) number of electron 184.0000007 magnetization augmentation part 6.1559363 magnetization Broyden mixing: rms(total) = 0.29712E-03 rms(broyden)= 0.29681E-03 rms(prec ) = 0.33183E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6554 8.5513 5.5126 2.7727 2.7054 1.8347 1.8347 1.7072 1.2929 1.2929 1.3276 0.9366 0.9366 0.3010 0.5660 0.5660 0.7944 0.7944 0.9677 0.9677 0.8227 0.8227 0.8976 0.7963 0.7286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.38181747 -Hartree energ DENC = -21745.29026261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13172723 PAW double counting = 18935.98855145 -18791.53736482 entropy T*S EENTRO = 0.04011137 eigenvalues EBANDS = -2146.67263233 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71634664 eV energy without entropy = -383.75645802 energy(sigma->0) = -383.72971710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.5704079E-04 (-0.2547108E-06) number of electron 184.0000007 magnetization augmentation part 6.1559324 magnetization Broyden mixing: rms(total) = 0.18664E-03 rms(broyden)= 0.18652E-03 rms(prec ) = 0.21061E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6715 8.6115 5.8186 3.2922 2.4985 2.0366 1.6505 1.6505 1.4463 1.4463 1.2783 1.2783 0.9350 0.9350 0.3010 0.5660 0.5660 0.8000 0.8000 0.8852 0.8852 0.9284 0.9284 0.7729 0.7729 0.7048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.38181747 -Hartree energ DENC = -21745.30535810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13198734 PAW double counting = 18936.00682908 -18791.55570917 entropy T*S EENTRO = 0.04011252 eigenvalues EBANDS = -2146.65778843 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71640369 eV energy without entropy = -383.75651621 energy(sigma->0) = -383.72977453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.3168482E-04 (-0.1326269E-06) number of electron 184.0000007 magnetization augmentation part 6.1559194 magnetization Broyden mixing: rms(total) = 0.14820E-03 rms(broyden)= 0.14803E-03 rms(prec ) = 0.16234E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6850 8.6497 5.9637 3.3848 2.4081 2.4081 1.9527 1.9527 1.3514 1.3514 1.2868 1.2868 0.9254 0.9254 0.3010 0.5660 0.5660 0.7965 0.7965 0.9993 0.9993 0.9764 0.8589 0.8589 0.7672 0.7672 0.7102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.38181747 -Hartree energ DENC = -21745.31086523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13214218 PAW double counting = 18935.90427278 -18791.45316824 entropy T*S EENTRO = 0.04011010 eigenvalues EBANDS = -2146.65245002 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71643537 eV energy without entropy = -383.75654547 energy(sigma->0) = -383.72980540 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1428860E-04 (-0.6257355E-07) number of electron 184.0000007 magnetization augmentation part 6.1559171 magnetization Broyden mixing: rms(total) = 0.83449E-04 rms(broyden)= 0.83206E-04 rms(prec ) = 0.93382E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6943 8.6714 6.0659 3.5897 2.5072 2.2130 2.0628 2.0628 1.5552 1.5552 1.2345 1.2345 1.1618 1.1618 0.9373 0.9373 0.3010 0.5660 0.5660 0.7995 0.7995 0.8643 0.8643 0.8188 0.8188 0.8404 0.8404 0.7166 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.38181747 -Hartree energ DENC = -21745.31232802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13212539 PAW double counting = 18935.81442240 -18791.36331364 entropy T*S EENTRO = 0.04011276 eigenvalues EBANDS = -2146.65099162 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71644966 eV energy without entropy = -383.75656241 energy(sigma->0) = -383.72982058 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 204 total energy-change (2. order) :-0.1449228E-04 (-0.5333609E-07) number of electron 184.0000007 magnetization augmentation part 6.1559167 magnetization Broyden mixing: rms(total) = 0.73702E-04 rms(broyden)= 0.73545E-04 rms(prec ) = 0.79180E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7179 8.7682 6.3965 4.0555 2.4974 2.4974 2.0765 1.7777 1.7777 1.3104 1.3104 1.3838 1.3838 0.3010 0.5660 0.5660 0.9275 0.9275 0.7980 0.7980 1.1020 0.9636 0.9636 0.9616 0.8745 0.8745 0.7670 0.7670 0.7094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.38181747 -Hartree energ DENC = -21745.32232356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13227427 PAW double counting = 18935.84353120 -18791.39245549 entropy T*S EENTRO = 0.04011506 eigenvalues EBANDS = -2146.64112869 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71646415 eV energy without entropy = -383.75657921 energy(sigma->0) = -383.72983584 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4087611E-05 (-0.2295156E-07) number of electron 184.0000007 magnetization augmentation part 6.1559167 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.38181747 -Hartree energ DENC = -21745.32482036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13232418 PAW double counting = 18935.88021968 -18791.42915306 entropy T*S EENTRO = 0.04011310 eigenvalues EBANDS = -2146.63867486 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71646824 eV energy without entropy = -383.75658134 energy(sigma->0) = -383.72983927 -------------------------------------------------------------------------------------------------------- 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 -57.2884 2 -57.3037 3 -57.4225 4 -57.9389 5 -57.8523 6 -58.2652 7 -92.9537 8 -93.0017 9 -93.1312 10 -92.9459 11 -92.9159 12 -93.5482 13 -93.8303 14 -93.4112 15 -93.0038 16 -93.1668 17 -79.2579 18 -79.7214 19 -79.9501 20 -79.5801 21 -80.0002 22 -80.1187 23 -80.7743 24 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-0.027 -0.017 -3.069 1.325 -0.043 0.139 0.082 -0.004 0.015 0.009 0.059 -0.043 1.592 -0.001 -0.000 0.139 0.005 -0.003 -0.174 0.139 -0.001 1.595 -0.005 0.005 0.129 0.003 -0.109 0.082 -0.000 -0.005 1.595 -0.003 0.003 0.126 0.008 -0.004 0.139 0.005 -0.003 0.012 0.001 -0.000 -0.027 0.015 0.005 0.129 0.003 0.001 0.011 0.001 -0.017 0.009 -0.003 0.003 0.126 -0.000 0.001 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 4851.96201 5105.89245 5443.51495 2072.40671 919.06747 -2145.03886 Hartree 6621.21867 7176.15883 7947.93883 1797.90183 748.76728 -1963.97519 E(xc) -723.00496 -723.71580 -724.88971 0.69233 0.41223 -0.18978 Local -13407.76186-14258.79304-15427.80349 -3843.30004 -1640.89714 4113.71856 n-local -64.82852 -62.95422 -66.67820 0.68646 0.54284 0.47591 augment 8.17491 9.80960 13.57496 -1.45383 -1.07892 -0.18107 Kinetic 2689.26569 2729.63656 2789.83229 -26.85165 -26.61799 -4.87653 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -12.2113169 -11.2028686 -11.7476305 0.0818138 0.1957715 -0.0669746 in kB -2.1738550 -1.9943313 -2.0913097 0.0145645 0.0348512 -0.0119228 external PRESSURE = -2.0864987 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 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-.341E-12 -.256E-12 0.199E-12 0.103E+03 0.627E+02 -.541E+01 0.141E-03 -.153E-02 -.440E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.74485 10.93288 6.20945 0.007933 -0.009966 0.014861 10.61050 8.69628 8.39181 0.012964 -0.005722 0.003990 13.53076 9.54424 5.92601 0.005599 0.003182 0.005715 18.98059 12.91990 5.23464 -0.018722 -0.003483 0.008006 18.01853 11.03183 7.51941 -0.013466 0.003180 -0.003660 19.35661 15.03021 7.53987 0.001044 -0.003136 0.003769 10.04424 10.40248 7.87178 -0.110817 -0.034460 -0.056491 12.59562 11.14920 6.14517 -0.031303 -0.016484 0.002972 6.88203 10.45627 8.38389 -0.083973 0.020313 0.026211 5.61911 8.72904 10.50898 0.005599 0.000083 -0.005516 6.30889 7.54052 7.77095 0.001666 -0.003656 -0.008366 17.68675 11.66894 5.79481 -0.013712 0.073625 0.052003 18.81098 14.68936 5.78252 -0.000647 0.002132 -0.004851 17.52109 9.17203 3.69349 -0.050942 0.054563 0.044840 16.59035 6.48694 4.69327 -0.146245 -0.147572 -0.111006 19.53517 7.10479 4.71753 -0.151203 -0.030527 0.054238 10.43780 11.53663 9.01033 0.062691 0.049476 0.016561 8.39063 10.37111 7.76461 0.214875 0.000504 -0.037546 12.98266 11.84340 7.63041 0.084393 0.022223 0.021881 12.98906 12.17774 4.90130 0.103282 0.017597 -0.013216 16.17704 12.37835 5.70980 -0.000291 -0.041245 -0.003527 17.71155 10.38028 4.79059 0.001567 -0.124193 -0.101498 17.16615 14.98601 5.60954 -0.006651 0.002350 0.004906 19.64442 15.67655 4.73389 -0.007910 0.000403 0.005879 6.29251 8.89425 8.89665 -0.000108 0.010637 0.003078 6.12708 7.96380 6.11417 -0.017685 -0.006355 0.012564 4.10656 9.51054 10.81125 0.018744 -0.011711 0.000243 17.89281 7.61004 4.33787 0.199876 0.059528 0.019288 20.76379 8.02790 3.95163 0.034004 0.025379 0.000870 15.86920 5.62260 3.38797 0.022012 -0.009868 -0.013923 10.44356 10.21701 5.42586 0.006838 0.000912 0.003447 10.27535 11.89939 5.95499 0.007009 0.000692 -0.007000 11.33609 11.90339 8.86786 -0.045295 -0.021862 0.008927 10.34981 7.92428 7.65107 -0.000851 0.015852 0.008561 10.13888 8.41899 9.34741 0.000908 0.001777 -0.010597 11.70167 8.67151 8.54152 -0.037455 0.001811 -0.002376 14.61384 9.73408 5.88046 0.009819 -0.011253 0.004805 13.24373 9.05777 4.98145 0.004254 -0.010060 -0.001919 13.34549 8.83373 6.74401 -0.002157 -0.006703 0.007325 13.90419 12.14334 7.72359 -0.071955 -0.022763 0.000908 13.94947 12.24074 4.73068 -0.070903 0.001695 0.027156 6.83187 11.34062 9.58790 -0.005260 0.002242 0.001210 6.01567 11.01904 7.30912 -0.011057 0.000854 0.000370 5.41861 7.26721 10.72303 0.002682 0.003211 -0.001357 6.56570 9.31203 11.49957 0.007179 0.003458 -0.002147 7.60704 6.80901 7.85833 0.002325 -0.001006 -0.000436 5.18118 6.64832 8.17059 -0.003536 0.002503 -0.000819 6.93661 8.25699 5.57417 0.019247 0.005963 -0.012169 5.28728 8.43228 5.78259 0.002896 0.002230 -0.001985 4.08278 10.50201 11.03656 0.003899 0.020159 0.002316 3.26560 9.23402 10.30974 -0.008243 -0.001973 -0.003532 19.98234 12.55226 5.51531 0.002600 -0.004410 0.002163 18.95731 12.93583 4.13012 -0.004636 0.001258 -0.009322 16.24034 13.35894 5.63866 -0.006642 0.021081 -0.003683 18.98177 10.50013 7.56121 -0.005739 0.003181 0.005243 17.23503 10.32126 7.82414 -0.005102 0.003961 0.003048 18.04507 11.84290 8.26266 -0.007254 0.005328 -0.000041 19.19885 16.08585 7.81245 0.000012 -0.003711 0.000923 20.42452 14.80197 7.68034 -0.006873 -0.001019 -0.000028 18.78669 14.41896 8.25590 0.001650 0.001320 -0.002129 16.85404 15.90347 5.56574 0.000428 -0.003511 0.000449 20.18221 16.39019 5.10970 -0.005051 -0.006058 -0.003065 16.08991 9.13287 3.26346 0.018787 0.005484 0.002246 18.39553 9.49404 2.53049 0.009702 0.003926 -0.003250 17.18484 5.46847 5.60927 0.017480 0.005760 0.008711 15.48276 7.24030 5.34147 0.009726 0.006186 0.009566 19.80986 7.22627 6.18155 0.003751 0.005101 -0.011957 19.64641 5.67559 4.29708 0.013219 0.008068 -0.004066 21.16127 8.84404 4.40566 0.016134 0.018275 0.011126 20.85241 8.08693 2.94225 0.006182 0.003556 -0.057643 15.20226 6.08703 2.77348 0.049726 -0.028078 0.043793 16.39247 4.91162 2.87825 -0.041021 0.069765 0.044959 ----------------------------------------------------------------------------------- total drift: 0.005192 0.086204 0.024524 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.7164682387 eV energy without entropy= -383.7565813401 energy(sigma->0) = -383.72983927 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.670 1.493 0.013 2.177 2 0.672 1.503 0.017 2.192 3 0.672 1.505 0.017 2.195 4 0.671 1.493 0.013 2.177 5 0.672 1.505 0.017 2.194 6 0.671 1.504 0.017 2.193 7 0.666 0.955 0.331 1.952 8 0.673 0.961 0.317 1.951 9 0.674 0.967 0.277 1.917 10 0.679 0.981 0.236 1.895 11 0.679 0.981 0.236 1.897 12 0.664 0.957 0.335 1.956 13 0.672 0.959 0.317 1.948 14 0.671 0.964 0.277 1.913 15 0.678 0.983 0.238 1.899 16 0.679 0.979 0.238 1.896 17 1.245 2.946 0.011 4.201 18 1.233 2.979 0.004 4.217 19 1.244 2.944 0.010 4.198 20 1.246 2.940 0.011 4.197 21 1.243 2.945 0.010 4.198 22 1.230 2.990 0.004 4.224 23 1.241 2.954 0.010 4.205 24 1.245 2.944 0.010 4.200 25 0.976 2.188 0.006 3.170 26 0.962 2.240 0.014 3.216 27 0.964 2.232 0.014 3.210 28 0.974 2.198 0.006 3.178 29 0.960 2.245 0.014 3.219 30 0.962 2.235 0.014 3.211 31 0.159 0.002 0.000 0.162 32 0.158 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 0.161 0.002 0.000 0.164 38 0.162 0.002 0.000 0.164 39 0.162 0.002 0.000 0.164 40 0.154 0.006 0.000 0.160 41 0.151 0.006 0.000 0.158 42 0.152 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.151 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 0.158 0.002 0.000 0.160 54 0.147 0.006 0.000 0.153 55 0.161 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.160 0.004 0.000 0.165 72 0.160 0.004 0.000 0.165 -------------------------------------------------- tot 33.08 55.78 3.04 91.90 total amount of memory used by VASP MPI-rank0 1508476. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7998. 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): 334.828 User time (sec): 329.210 System time (sec): 5.618 Elapsed time (sec): 335.078 Maximum memory used (kb): 2867252. Average memory used (kb): N/A Minor page faults: 257387 Major page faults: 0 Voluntary context switches: 4171