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 2024.09.28 22:53:42 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.208 0.528 0.314- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.260 0.398 0.265- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.129 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.653 0.638 0.499- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.556 0.580 0.500- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.603 0.775 0.499- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.262 0.491 0.272- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.353 0.540 0.348- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.442 0.476 0.349- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.367 0.423 0.473- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.613 0.574 0.451- 22 1.65 21 1.65 5 1.87 4 1.88 13 0.650 0.724 0.454- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.643 0.421 0.447- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.578 0.320 0.377- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.573 0.366 0.572- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.274 0.524 0.174- 33 0.98 7 1.65 18 0.302 0.512 0.343- 9 1.65 7 1.65 19 0.185 0.563 0.139- 40 0.97 8 1.68 20 0.126 0.598 0.260- 41 0.97 8 1.67 21 0.611 0.582 0.341- 54 0.98 12 1.65 22 0.633 0.499 0.475- 14 1.64 12 1.65 23 0.646 0.713 0.343- 61 0.97 13 1.68 24 0.698 0.766 0.469- 62 0.97 13 1.67 25 0.388 0.478 0.390- 10 1.74 9 1.75 11 1.76 26 0.338 0.461 0.558- 49 1.02 48 1.02 11 1.73 27 0.464 0.556 0.355- 51 1.02 50 1.02 10 1.73 28 0.598 0.369 0.465- 14 1.74 15 1.75 16 1.76 29 0.609 0.384 0.659- 69 1.02 70 1.02 16 1.72 30 0.613 0.257 0.339- 72 1.02 71 1.02 15 1.73 31 0.196 0.500 0.373- 1 1.10 32 0.215 0.579 0.338- 1 1.10 33 0.249 0.544 0.144- 17 0.98 34 0.254 0.375 0.331- 2 1.10 35 0.291 0.379 0.238- 2 1.10 36 0.233 0.381 0.220- 2 1.10 37 0.103 0.463 0.165- 3 1.10 38 0.114 0.439 0.277- 3 1.10 39 0.152 0.417 0.192- 3 1.10 40 0.167 0.586 0.096- 19 0.97 41 0.097 0.586 0.286- 20 0.97 42 0.369 0.560 0.258- 9 1.49 43 0.352 0.599 0.409- 9 1.49 44 0.466 0.424 0.402- 10 1.50 45 0.444 0.459 0.252- 10 1.49 46 0.336 0.374 0.432- 11 1.49 47 0.407 0.389 0.512- 11 1.49 48 0.307 0.478 0.547- 26 1.02 49 0.354 0.492 0.602- 26 1.02 50 0.487 0.571 0.309- 27 1.02 51 0.470 0.578 0.415- 27 1.02 52 0.648 0.639 0.572- 4 1.10 53 0.687 0.619 0.486- 4 1.10 54 0.623 0.624 0.319- 21 0.98 55 0.556 0.570 0.572- 5 1.10 56 0.534 0.543 0.468- 5 1.10 57 0.542 0.630 0.489- 5 1.10 58 0.602 0.825 0.469- 6 1.10 59 0.605 0.780 0.571- 6 1.10 60 0.571 0.751 0.483- 6 1.10 61 0.654 0.751 0.305- 23 0.97 62 0.698 0.801 0.514- 24 0.97 63 0.655 0.416 0.350- 14 1.50 64 0.683 0.401 0.502- 14 1.49 65 0.537 0.288 0.410- 15 1.49 66 0.570 0.363 0.297- 15 1.49 67 0.536 0.415 0.578- 16 1.49 68 0.556 0.296 0.583- 16 1.49 69 0.615 0.433 0.674- 29 1.02 70 0.636 0.355 0.672- 29 1.02 71 0.638 0.268 0.295- 30 1.02 72 0.623 0.219 0.381- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.207670380 0.528223950 0.314033600 0.259631350 0.398069810 0.265165980 0.129436920 0.457022070 0.215274170 0.652523280 0.637570880 0.498670740 0.555949860 0.579862430 0.499858930 0.602587160 0.774681320 0.498527060 0.261601090 0.491252960 0.272189580 0.160971540 0.536740550 0.233035770 0.353062850 0.540459690 0.348268090 0.442232810 0.475999680 0.348996010 0.367419420 0.423335850 0.472679270 0.613042520 0.573741130 0.450758590 0.650175590 0.724234840 0.453826950 0.643337100 0.421121840 0.447138170 0.578437040 0.319722920 0.376736360 0.573357220 0.365637860 0.571766050 0.274222920 0.524444660 0.174430970 0.301576860 0.511523080 0.343186270 0.185476900 0.562540130 0.138752250 0.125625360 0.597905510 0.259908370 0.610744760 0.582013020 0.341083070 0.632724320 0.499006850 0.475014500 0.645852200 0.713478840 0.343337320 0.697786750 0.765573390 0.469481620 0.387814610 0.477532820 0.389877860 0.338308430 0.461170750 0.558094180 0.464180960 0.555684220 0.355171210 0.598010290 0.368938260 0.465253030 0.608543500 0.384395980 0.658704270 0.613493860 0.257030080 0.339471930 0.196059170 0.499629500 0.372518120 0.215494310 0.579059840 0.338218650 0.248662240 0.544457810 0.143687730 0.254483610 0.375116440 0.331042350 0.291364030 0.379073030 0.238380600 0.232866450 0.380964390 0.220468760 0.102919460 0.463187430 0.165227900 0.113904600 0.439255390 0.277454440 0.151849260 0.417216820 0.191651880 0.166993100 0.585648150 0.095528210 0.097249590 0.585534090 0.285997320 0.369453680 0.560419990 0.258343100 0.351927720 0.599302250 0.409318230 0.466262140 0.423580990 0.401653130 0.444351910 0.458672870 0.252249620 0.335937400 0.374175160 0.432420230 0.406886970 0.389102350 0.511990160 0.306681280 0.477635470 0.547153850 0.354317480 0.491534060 0.602101980 0.487082750 0.570652790 0.309204280 0.470023420 0.577872210 0.415130820 0.648386310 0.639124060 0.571753210 0.686580930 0.618774840 0.486215930 0.623067300 0.624396920 0.319280840 0.556111490 0.569927820 0.571927020 0.533900950 0.542939720 0.468035710 0.541511020 0.629869400 0.488959590 0.601831880 0.825107030 0.469147400 0.604642660 0.780198040 0.571462860 0.570514080 0.750507450 0.483325070 0.653888890 0.750867680 0.305391260 0.698129610 0.800627150 0.514096750 0.654888620 0.416063260 0.350385540 0.682526060 0.400741050 0.501915980 0.536684820 0.287708400 0.409609040 0.570291100 0.362585500 0.297146160 0.536158370 0.415025400 0.577929460 0.556133030 0.296221140 0.583447640 0.615130600 0.432976740 0.673645410 0.635565730 0.355279670 0.671790230 0.638118090 0.268090710 0.295205370 0.623047900 0.219264550 0.380704080 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) 0.20767038 0.52822395 0.31403360 0.25963135 0.39806981 0.26516598 0.12943692 0.45702207 0.21527417 0.65252328 0.63757088 0.49867074 0.55594986 0.57986243 0.49985893 0.60258716 0.77468132 0.49852706 0.26160109 0.49125296 0.27218958 0.16097154 0.53674055 0.23303577 0.35306285 0.54045969 0.34826809 0.44223281 0.47599968 0.34899601 0.36741942 0.42333585 0.47267927 0.61304252 0.57374113 0.45075859 0.65017559 0.72423484 0.45382695 0.64333710 0.42112184 0.44713817 0.57843704 0.31972292 0.37673636 0.57335722 0.36563786 0.57176605 0.27422292 0.52444466 0.17443097 0.30157686 0.51152308 0.34318627 0.18547690 0.56254013 0.13875225 0.12562536 0.59790551 0.25990837 0.61074476 0.58201302 0.34108307 0.63272432 0.49900685 0.47501450 0.64585220 0.71347884 0.34333732 0.69778675 0.76557339 0.46948162 0.38781461 0.47753282 0.38987786 0.33830843 0.46117075 0.55809418 0.46418096 0.55568422 0.35517121 0.59801029 0.36893826 0.46525303 0.60854350 0.38439598 0.65870427 0.61349386 0.25703008 0.33947193 0.19605917 0.49962950 0.37251812 0.21549431 0.57905984 0.33821865 0.24866224 0.54445781 0.14368773 0.25448361 0.37511644 0.33104235 0.29136403 0.37907303 0.23838060 0.23286645 0.38096439 0.22046876 0.10291946 0.46318743 0.16522790 0.11390460 0.43925539 0.27745444 0.15184926 0.41721682 0.19165188 0.16699310 0.58564815 0.09552821 0.09724959 0.58553409 0.28599732 0.36945368 0.56041999 0.25834310 0.35192772 0.59930225 0.40931823 0.46626214 0.42358099 0.40165313 0.44435191 0.45867287 0.25224962 0.33593740 0.37417516 0.43242023 0.40688697 0.38910235 0.51199016 0.30668128 0.47763547 0.54715385 0.35431748 0.49153406 0.60210198 0.48708275 0.57065279 0.30920428 0.47002342 0.57787221 0.41513082 0.64838631 0.63912406 0.57175321 0.68658093 0.61877484 0.48621593 0.62306730 0.62439692 0.31928084 0.55611149 0.56992782 0.57192702 0.53390095 0.54293972 0.46803571 0.54151102 0.62986940 0.48895959 0.60183188 0.82510703 0.46914740 0.60464266 0.78019804 0.57146286 0.57051408 0.75050745 0.48332507 0.65388889 0.75086768 0.30539126 0.69812961 0.80062715 0.51409675 0.65488862 0.41606326 0.35038554 0.68252606 0.40074105 0.50191598 0.53668482 0.28770840 0.40960904 0.57029110 0.36258550 0.29714616 0.53615837 0.41502540 0.57792946 0.55613303 0.29622114 0.58344764 0.61513060 0.43297674 0.67364541 0.63556573 0.35527967 0.67179023 0.63811809 0.26809071 0.29520537 0.62304790 0.21926455 0.38070408 position of ions in cartesian coordinates (Angst): 6.23011140 10.56447900 4.71050400 7.78894050 7.96139620 3.97748970 3.88310760 9.14044140 3.22911255 19.57569840 12.75141760 7.48006110 16.67849580 11.59724860 7.49788395 18.07761480 15.49362640 7.47790590 7.84803270 9.82505920 4.08284370 4.82914620 10.73481100 3.49553655 10.59188550 10.80919380 5.22402135 13.26698430 9.51999360 5.23494015 11.02258260 8.46671700 7.09018905 18.39127560 11.47482260 6.76137885 19.50526770 14.48469680 6.80740425 19.30011300 8.42243680 6.70707255 17.35311120 6.39445840 5.65104540 17.20071660 7.31275720 8.57649075 8.22668760 10.48889320 2.61646455 9.04730580 10.23046160 5.14779405 5.56430700 11.25080260 2.08128375 3.76876080 11.95811020 3.89862555 18.32234280 11.64026040 5.11624605 18.98172960 9.98013700 7.12521750 19.37556600 14.26957680 5.15005980 20.93360250 15.31146780 7.04222430 11.63443830 9.55065640 5.84816790 10.14925290 9.22341500 8.37141270 13.92542880 11.11368440 5.32756815 17.94030870 7.37876520 6.97879545 18.25630500 7.68791960 9.88056405 18.40481580 5.14060160 5.09207895 5.88177510 9.99259000 5.58777180 6.46482930 11.58119680 5.07327975 7.45986720 10.88915620 2.15531595 7.63450830 7.50232880 4.96563525 8.74092090 7.58146060 3.57570900 6.98599350 7.61928780 3.30703140 3.08758380 9.26374860 2.47841850 3.41713800 8.78510780 4.16181660 4.55547780 8.34433640 2.87477820 5.00979300 11.71296300 1.43292315 2.91748770 11.71068180 4.28995980 11.08361040 11.20839980 3.87514650 10.55783160 11.98604500 6.13977345 13.98786420 8.47161980 6.02479695 13.33055730 9.17345740 3.78374430 10.07812200 7.48350320 6.48630345 12.20660910 7.78204700 7.67985240 9.20043840 9.55270940 8.20730775 10.62952440 9.83068120 9.03152970 14.61248250 11.41305580 4.63806420 14.10070260 11.55744420 6.22696230 19.45158930 12.78248120 8.57629815 20.59742790 12.37549680 7.29323895 18.69201900 12.48793840 4.78921260 16.68334470 11.39855640 8.57890530 16.01702850 10.85879440 7.02053565 16.24533060 12.59738800 7.33439385 18.05495640 16.50214060 7.03721100 18.13927980 15.60396080 8.57194290 17.11542240 15.01014900 7.24987605 19.61666670 15.01735360 4.58086890 20.94388830 16.01254300 7.71145125 19.64665860 8.32126520 5.25578310 20.47578180 8.01482100 7.52873970 16.10054460 5.75416800 6.14413560 17.10873300 7.25171000 4.45719240 16.08475110 8.30050800 8.66894190 16.68399090 5.92442280 8.75171460 18.45391800 8.65953480 10.10468115 19.06697190 7.10559340 10.07685345 19.14354270 5.36181420 4.42808055 18.69143700 4.38529100 5.71056120 -------------------------------------------------------------------------------------------------------- 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 563002. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7970. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2382 Maximum index for augmentation-charges 1423 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1448764E+04 (-0.4419428E+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 = 14193.74221242 -Hartree energ DENC = -19712.11088931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84296988 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00189980 eigenvalues EBANDS = -1102.56251386 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.76363113 eV energy without entropy = 1448.76173133 energy(sigma->0) = 1448.76299786 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1224018E+04 (-0.1148262E+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 = 14193.74221242 -Hartree energ DENC = -19712.11088931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84296988 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03381223 eigenvalues EBANDS = -2326.61281555 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.74524187 eV energy without entropy = 224.71142963 energy(sigma->0) = 224.73397112 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5871674E+03 (-0.5834979E+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 = 14193.74221242 -Hartree energ DENC = -19712.11088931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84296988 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02545125 eigenvalues EBANDS = -2913.77187893 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.42218250 eV energy without entropy = -362.44763375 energy(sigma->0) = -362.43066625 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7095026E+02 (-0.7071757E+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 = 14193.74221242 -Hartree energ DENC = -19712.11088931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84296988 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03927006 eigenvalues EBANDS = -2984.73595677 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.37244153 eV energy without entropy = -433.41171158 energy(sigma->0) = -433.38553154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1590978E+01 (-0.1588259E+01) number of electron 183.9999969 magnetization augmentation part 8.2851182 magnetization Broyden mixing: rms(total) = 0.42601E+01 rms(broyden)= 0.42576E+01 rms(prec ) = 0.44200E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.74221242 -Hartree energ DENC = -19712.11088931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84296988 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03946417 eigenvalues EBANDS = -2986.32712862 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.96341926 eV energy without entropy = -435.00288343 energy(sigma->0) = -434.97657398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.4591607E+02 (-0.1479016E+02) number of electron 183.9999978 magnetization augmentation part 6.3925513 magnetization Broyden mixing: rms(total) = 0.20800E+01 rms(broyden)= 0.20792E+01 rms(prec ) = 0.21184E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1510 1.1510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.74221242 -Hartree energ DENC = -20140.61402824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.13741956 PAW double counting = 10120.95431090 -9975.46109788 entropy T*S EENTRO = 0.04953361 eigenvalues EBANDS = -2532.09740571 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.04734974 eV energy without entropy = -389.09688335 energy(sigma->0) = -389.06386094 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3443695E+01 (-0.1371922E+01) number of electron 183.9999978 magnetization augmentation part 6.0993251 magnetization Broyden mixing: rms(total) = 0.10401E+01 rms(broyden)= 0.10399E+01 rms(prec ) = 0.10653E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2874 1.2874 1.2874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.74221242 -Hartree energ DENC = -20283.63457623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.34570943 PAW double counting = 15015.23326697 -14870.46144494 entropy T*S EENTRO = 0.02768033 eigenvalues EBANDS = -2393.09820822 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.60365464 eV energy without entropy = -385.63133498 energy(sigma->0) = -385.61288142 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1468430E+01 (-0.2126165E+00) number of electron 183.9999977 magnetization augmentation part 6.1960039 magnetization Broyden mixing: rms(total) = 0.43392E+00 rms(broyden)= 0.43385E+00 rms(prec ) = 0.45339E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4739 2.2725 1.0746 1.0746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.74221242 -Hartree energ DENC = -20356.58743906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.30685812 PAW double counting = 17227.14515026 -17082.58189261 entropy T*S EENTRO = 0.04028541 eigenvalues EBANDS = -2322.44210526 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.13522512 eV energy without entropy = -384.17551053 energy(sigma->0) = -384.14865359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5403966E+00 (-0.1694816E+00) number of electron 183.9999976 magnetization augmentation part 6.1676906 magnetization Broyden mixing: rms(total) = 0.13862E+00 rms(broyden)= 0.13846E+00 rms(prec ) = 0.15732E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3085 2.2841 1.0985 0.9257 0.9257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.74221242 -Hartree energ DENC = -20439.47785835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.50689417 PAW double counting = 18917.18645656 -18772.93288050 entropy T*S EENTRO = 0.02486977 eigenvalues EBANDS = -2242.88622817 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.59482851 eV energy without entropy = -383.61969828 energy(sigma->0) = -383.60311843 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6586258E-01 (-0.3467175E-01) number of electron 183.9999976 magnetization augmentation part 6.1604543 magnetization Broyden mixing: rms(total) = 0.10519E+00 rms(broyden)= 0.10500E+00 rms(prec ) = 0.12213E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1920 2.3111 1.0717 1.0506 0.7633 0.7633 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.74221242 -Hartree energ DENC = -20455.71999902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.91640392 PAW double counting = 18971.49138782 -18827.20697012 entropy T*S EENTRO = 0.03308150 eigenvalues EBANDS = -2227.02678805 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52896593 eV energy without entropy = -383.56204742 energy(sigma->0) = -383.53999309 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2698158E-01 (-0.2444410E-01) number of electron 183.9999977 magnetization augmentation part 6.1555390 magnetization Broyden mixing: rms(total) = 0.98947E-01 rms(broyden)= 0.98747E-01 rms(prec ) = 0.11652E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1793 2.2534 1.3217 1.1005 1.1005 0.9153 0.3845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.74221242 -Hartree energ DENC = -20465.07533832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.13810897 PAW double counting = 19002.30392577 -18857.99747240 entropy T*S EENTRO = 0.04098832 eigenvalues EBANDS = -2217.89611471 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50198435 eV energy without entropy = -383.54297267 energy(sigma->0) = -383.51564713 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2187781E-01 (-0.2597847E-01) number of electron 183.9999977 magnetization augmentation part 6.1587003 magnetization Broyden mixing: rms(total) = 0.90945E-01 rms(broyden)= 0.90679E-01 rms(prec ) = 0.10413E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1263 2.0862 1.8541 1.0622 1.0622 0.7415 0.7415 0.3362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.74221242 -Hartree energ DENC = -20480.05477441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.36729698 PAW double counting = 18987.02142630 -18842.65782986 entropy T*S EENTRO = 0.04405796 eigenvalues EBANDS = -2203.18420152 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48010654 eV energy without entropy = -383.52416450 energy(sigma->0) = -383.49479252 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1627459E-01 (-0.1701238E-01) number of electron 183.9999976 magnetization augmentation part 6.1541444 magnetization Broyden mixing: rms(total) = 0.71807E-01 rms(broyden)= 0.71524E-01 rms(prec ) = 0.84704E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1022 2.1183 2.1183 1.0915 1.0915 0.7651 0.7651 0.4337 0.4337 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.74221242 -Hartree energ DENC = -20489.59190990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.53972344 PAW double counting = 18975.95198049 -18831.56589422 entropy T*S EENTRO = 0.04542332 eigenvalues EBANDS = -2193.82707310 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46383194 eV energy without entropy = -383.50925526 energy(sigma->0) = -383.47897305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1283017E-01 (-0.5653841E-02) number of electron 183.9999977 magnetization augmentation part 6.1528695 magnetization Broyden mixing: rms(total) = 0.42272E-01 rms(broyden)= 0.42109E-01 rms(prec ) = 0.52586E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2012 2.5690 2.5690 1.0931 1.0931 0.9310 0.9310 0.8340 0.3954 0.3954 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.74221242 -Hartree energ DENC = -20501.11114967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.72821417 PAW double counting = 18969.61749512 -18825.20592375 entropy T*S EENTRO = 0.04353381 eigenvalues EBANDS = -2182.50708946 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45100177 eV energy without entropy = -383.49453558 energy(sigma->0) = -383.46551304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.3095267E-02 (-0.1841469E-02) number of electron 183.9999977 magnetization augmentation part 6.1503238 magnetization Broyden mixing: rms(total) = 0.30148E-01 rms(broyden)= 0.30003E-01 rms(prec ) = 0.37225E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2018 2.8684 2.6302 1.1233 1.1233 1.0527 0.9185 0.9185 0.5427 0.4205 0.4205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.74221242 -Hartree energ DENC = -20519.33535175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.99345511 PAW double counting = 18947.93224407 -18803.48478490 entropy T*S EENTRO = 0.04365746 eigenvalues EBANDS = -2164.58104451 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44790651 eV energy without entropy = -383.49156396 energy(sigma->0) = -383.46245899 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4330257E-02 (-0.1138237E-02) number of electron 183.9999977 magnetization augmentation part 6.1494472 magnetization Broyden mixing: rms(total) = 0.20271E-01 rms(broyden)= 0.20222E-01 rms(prec ) = 0.25739E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2178 3.3530 2.5289 1.1355 1.1355 0.9812 0.9812 0.9640 0.7502 0.7502 0.4080 0.4080 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.74221242 -Hartree energ DENC = -20527.03753347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08093616 PAW double counting = 18934.79972062 -18790.34464699 entropy T*S EENTRO = 0.04448961 eigenvalues EBANDS = -2156.97912072 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45223676 eV energy without entropy = -383.49672638 energy(sigma->0) = -383.46706664 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.7203346E-02 (-0.2683715E-03) number of electron 183.9999977 magnetization augmentation part 6.1486328 magnetization Broyden mixing: rms(total) = 0.14992E-01 rms(broyden)= 0.14963E-01 rms(prec ) = 0.19191E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2818 3.8784 2.4711 1.5865 1.1541 1.1541 1.0084 1.0084 0.8562 0.8562 0.5778 0.4154 0.4154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.74221242 -Hartree energ DENC = -20534.15571181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13888890 PAW double counting = 18919.77704983 -18775.31454413 entropy T*S EENTRO = 0.04541587 eigenvalues EBANDS = -2149.93445679 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45944011 eV energy without entropy = -383.50485598 energy(sigma->0) = -383.47457873 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1105454E-01 (-0.3232733E-03) number of electron 183.9999977 magnetization augmentation part 6.1478491 magnetization Broyden mixing: rms(total) = 0.10425E-01 rms(broyden)= 0.10377E-01 rms(prec ) = 0.12999E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3113 4.2298 2.4895 1.9694 1.2086 1.0443 1.0443 0.9941 0.9941 0.8388 0.8388 0.5646 0.4153 0.4153 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.74221242 -Hartree energ DENC = -20541.85224508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19244656 PAW double counting = 18911.21790818 -18766.75451305 entropy T*S EENTRO = 0.04750010 eigenvalues EBANDS = -2142.30550938 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47049465 eV energy without entropy = -383.51799475 energy(sigma->0) = -383.48632802 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.7668730E-02 (-0.2188208E-03) number of electron 183.9999977 magnetization augmentation part 6.1482783 magnetization Broyden mixing: rms(total) = 0.87657E-02 rms(broyden)= 0.87392E-02 rms(prec ) = 0.10805E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2242 4.2392 2.4910 1.9761 1.2087 1.0443 1.0443 0.9971 0.9971 0.8359 0.8359 0.5630 0.4153 0.4153 0.0759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.74221242 -Hartree energ DENC = -20545.35440812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19813197 PAW double counting = 18907.89836723 -18763.43422943 entropy T*S EENTRO = 0.04996374 eigenvalues EBANDS = -2138.81990679 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47816338 eV energy without entropy = -383.52812713 energy(sigma->0) = -383.49481796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1695871E-02 (-0.7957978E-04) number of electron 183.9999977 magnetization augmentation part 6.1482773 magnetization Broyden mixing: rms(total) = 0.91610E-02 rms(broyden)= 0.91553E-02 rms(prec ) = 0.11136E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2477 4.3746 2.5041 2.1501 1.1727 1.0131 1.0131 1.0166 1.0166 0.8357 0.8357 0.6959 0.6959 0.5607 0.4154 0.4154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.74221242 -Hartree energ DENC = -20545.80018411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19761078 PAW double counting = 18908.95806831 -18764.49408931 entropy T*S EENTRO = 0.05060310 eigenvalues EBANDS = -2138.37578603 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47985925 eV energy without entropy = -383.53046235 energy(sigma->0) = -383.49672695 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.6653536E-03 (-0.1544231E-04) number of electron 183.9999977 magnetization augmentation part 6.1483176 magnetization Broyden mixing: rms(total) = 0.10262E-01 rms(broyden)= 0.10258E-01 rms(prec ) = 0.12348E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2749 4.5300 2.5160 2.2902 1.3018 1.0528 1.0528 1.1494 1.0181 1.0181 0.8229 0.8229 0.7127 0.7127 0.5662 0.4153 0.4153 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.74221242 -Hartree energ DENC = -20546.33243312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20070491 PAW double counting = 18910.19497772 -18765.73102064 entropy T*S EENTRO = 0.05091306 eigenvalues EBANDS = -2137.84758456 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48052461 eV energy without entropy = -383.53143766 energy(sigma->0) = -383.49749562 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.9433718E-03 (-0.9578116E-05) number of electron 183.9999977 magnetization augmentation part 6.1484561 magnetization Broyden mixing: rms(total) = 0.10930E-01 rms(broyden)= 0.10927E-01 rms(prec ) = 0.12630E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4053 4.8304 3.6516 2.5489 2.4050 1.0827 1.0827 1.1825 1.0435 1.0435 0.8494 0.8494 0.7193 0.7193 0.4154 0.4154 0.5381 0.5132 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.74221242 -Hartree energ DENC = -20546.46212300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20271241 PAW double counting = 18905.66295629 -18761.19900734 entropy T*S EENTRO = 0.04999994 eigenvalues EBANDS = -2137.71803755 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47958123 eV energy without entropy = -383.52958117 energy(sigma->0) = -383.49624788 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 399 total energy-change (2. order) : 0.1971618E-02 (-0.1207584E-03) number of electron 183.9999977 magnetization augmentation part 6.1488216 magnetization Broyden mixing: rms(total) = 0.14073E-01 rms(broyden)= 0.14041E-01 rms(prec ) = 0.15133E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3891 5.3367 2.2955 2.7611 2.5149 1.0146 1.0146 1.2462 1.0413 1.0413 1.0987 1.0987 0.8339 0.8339 0.7372 0.7372 0.5675 0.4153 0.4153 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.74221242 -Hartree energ DENC = -20546.75434013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20742876 PAW double counting = 18897.21549145 -18752.75150255 entropy T*S EENTRO = 0.04561670 eigenvalues EBANDS = -2137.42422188 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47760962 eV energy without entropy = -383.52322632 energy(sigma->0) = -383.49281518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.9872380E-02 (-0.1850665E-03) number of electron 183.9999977 magnetization augmentation part 6.1479971 magnetization Broyden mixing: rms(total) = 0.10040E-01 rms(broyden)= 0.10002E-01 rms(prec ) = 0.11533E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4259 5.7240 3.3505 2.7343 2.5165 0.8892 0.8892 1.2207 1.1426 1.1426 1.1064 1.1064 0.9151 0.9151 0.7353 0.7353 0.4153 0.4153 0.5693 0.5693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.74221242 -Hartree energ DENC = -20549.01543462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20908013 PAW double counting = 18916.45416643 -18771.99106258 entropy T*S EENTRO = 0.05015603 eigenvalues EBANDS = -2135.17830541 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48748200 eV energy without entropy = -383.53763802 energy(sigma->0) = -383.50420067 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.1443715E-02 (-0.2735521E-04) number of electron 183.9999977 magnetization augmentation part 6.1480125 magnetization Broyden mixing: rms(total) = 0.60369E-02 rms(broyden)= 0.60065E-02 rms(prec ) = 0.69512E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4426 6.2277 3.2744 3.0379 2.4349 1.5080 1.3535 1.3535 1.0560 1.0560 0.8070 0.8070 0.9014 0.9014 0.7515 0.7515 0.4153 0.4153 0.5702 0.6146 0.6146 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.74221242 -Hartree energ DENC = -20549.60389282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21200744 PAW double counting = 18914.03804250 -18769.57422035 entropy T*S EENTRO = 0.04648808 eigenvalues EBANDS = -2134.59126858 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48892571 eV energy without entropy = -383.53541379 energy(sigma->0) = -383.50442174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.4920070E-02 (-0.1025981E-03) number of electron 183.9999977 magnetization augmentation part 6.1478917 magnetization Broyden mixing: rms(total) = 0.79168E-02 rms(broyden)= 0.79131E-02 rms(prec ) = 0.84901E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4310 6.3320 3.3862 3.0659 2.3939 1.7659 1.1969 1.1969 1.1451 1.1451 0.8184 0.8184 0.9227 0.9227 0.8043 0.8043 0.7049 0.7049 0.4153 0.4153 0.5460 0.5460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.74221242 -Hartree energ DENC = -20550.33650790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20441685 PAW double counting = 18920.78013437 -18776.31534969 entropy T*S EENTRO = 0.04663271 eigenvalues EBANDS = -2133.85709014 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49384578 eV energy without entropy = -383.54047849 energy(sigma->0) = -383.50939002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1406235E-02 (-0.1063064E-04) number of electron 183.9999977 magnetization augmentation part 6.1478773 magnetization Broyden mixing: rms(total) = 0.51824E-02 rms(broyden)= 0.51774E-02 rms(prec ) = 0.56904E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5044 6.8313 3.5925 3.4048 2.2329 2.2329 1.2705 1.2705 1.2093 1.2093 1.1273 1.1273 0.8630 0.8630 0.8183 0.8183 0.8023 0.8023 0.4153 0.4153 0.5800 0.6050 0.6050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.74221242 -Hartree energ DENC = -20550.47217799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20208754 PAW double counting = 18920.23553318 -18775.77026930 entropy T*S EENTRO = 0.04581760 eigenvalues EBANDS = -2133.72016107 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49525202 eV energy without entropy = -383.54106962 energy(sigma->0) = -383.51052455 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 333 total energy-change (2. order) :-0.2830176E-02 (-0.4304507E-04) number of electron 183.9999977 magnetization augmentation part 6.1479707 magnetization Broyden mixing: rms(total) = 0.32136E-02 rms(broyden)= 0.31908E-02 rms(prec ) = 0.34778E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5243 7.4406 3.6666 3.6310 2.3166 2.3166 1.3404 1.3404 1.0715 1.0715 1.0905 1.0905 0.8628 0.8628 0.9431 0.9431 0.8202 0.8202 0.8708 0.4153 0.4153 0.5775 0.5757 0.5757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.74221242 -Hartree energ DENC = -20550.82431748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19547764 PAW double counting = 18918.36849069 -18773.90224807 entropy T*S EENTRO = 0.04360497 eigenvalues EBANDS = -2133.36300794 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49808219 eV energy without entropy = -383.54168716 energy(sigma->0) = -383.51261718 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.1000547E-02 (-0.3637738E-04) number of electron 183.9999977 magnetization augmentation part 6.1479731 magnetization Broyden mixing: rms(total) = 0.34632E-02 rms(broyden)= 0.34556E-02 rms(prec ) = 0.36881E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4713 7.4397 3.6812 3.6431 2.3064 2.3064 1.3823 1.3823 1.0351 1.0351 0.8634 0.8634 1.0775 1.0775 0.9494 0.9494 0.9031 0.8262 0.8262 0.4153 0.4153 0.5767 0.5672 0.5672 0.2224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.74221242 -Hartree energ DENC = -20551.02219131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19497580 PAW double counting = 18918.13778241 -18773.67146104 entropy T*S EENTRO = 0.04260122 eigenvalues EBANDS = -2133.16470784 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49908274 eV energy without entropy = -383.54168396 energy(sigma->0) = -383.51328315 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.2161063E-03 (-0.6447164E-05) number of electron 183.9999977 magnetization augmentation part 6.1479756 magnetization Broyden mixing: rms(total) = 0.35637E-02 rms(broyden)= 0.35624E-02 rms(prec ) = 0.37714E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4606 7.5237 3.7104 3.7879 2.4273 2.4273 1.0234 1.0234 1.1206 1.1206 1.2136 1.2136 1.1523 0.8574 0.8574 0.8751 0.8751 0.8518 0.8518 0.4153 0.4153 0.5762 0.5689 0.5689 0.5282 0.5282 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.74221242 -Hartree energ DENC = -20551.03309645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19461438 PAW double counting = 18917.89859508 -18773.43227849 entropy T*S EENTRO = 0.04231309 eigenvalues EBANDS = -2133.15336448 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49929885 eV energy without entropy = -383.54161194 energy(sigma->0) = -383.51340321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.4186670E-03 (-0.2060350E-05) number of electron 183.9999977 magnetization augmentation part 6.1479999 magnetization Broyden mixing: rms(total) = 0.33305E-02 rms(broyden)= 0.33290E-02 rms(prec ) = 0.35388E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4979 7.6697 3.7662 4.0588 2.4709 2.4709 1.0620 1.0620 1.1363 1.1363 1.2869 1.2869 1.2187 1.2187 0.8787 0.8787 0.8321 0.8321 0.9100 0.8327 0.8327 0.4153 0.4153 0.5817 0.5817 0.5547 0.5547 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.74221242 -Hartree energ DENC = -20551.08258002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19399370 PAW double counting = 18917.85239140 -18773.38598973 entropy T*S EENTRO = 0.04183715 eigenvalues EBANDS = -2133.10328803 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49971751 eV energy without entropy = -383.54155466 energy(sigma->0) = -383.51366323 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.5991775E-03 (-0.1507847E-04) number of electron 183.9999977 magnetization augmentation part 6.1479742 magnetization Broyden mixing: rms(total) = 0.28110E-02 rms(broyden)= 0.28068E-02 rms(prec ) = 0.30057E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4652 7.7208 3.7772 4.0303 2.4648 2.4648 1.1985 1.1985 1.3905 1.3905 1.0637 1.0637 1.1357 1.1357 0.8810 0.8810 0.9025 0.8362 0.8362 0.8465 0.8465 0.4153 0.4153 0.5744 0.5567 0.5567 0.4880 0.4880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.74221242 -Hartree energ DENC = -20551.18732413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19421747 PAW double counting = 18917.74072964 -18773.27449207 entropy T*S EENTRO = 0.04064580 eigenvalues EBANDS = -2132.99801143 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50031669 eV energy without entropy = -383.54096249 energy(sigma->0) = -383.51386529 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.5116174E-04 (-0.9755765E-05) number of electron 183.9999977 magnetization augmentation part 6.1479303 magnetization Broyden mixing: rms(total) = 0.33110E-02 rms(broyden)= 0.33105E-02 rms(prec ) = 0.35300E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4211 7.7135 3.7826 4.0310 2.4494 2.4494 1.2407 1.2407 1.4325 1.4325 1.0814 1.0814 1.1286 1.1286 0.8726 0.8726 0.8814 0.8318 0.8318 0.8515 0.8515 0.4153 0.4153 0.5755 0.5613 0.5613 0.4412 0.4412 0.1933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.74221242 -Hartree energ DENC = -20551.19169267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19405154 PAW double counting = 18917.52132413 -18773.05508573 entropy T*S EENTRO = 0.04046135 eigenvalues EBANDS = -2132.99334449 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50036785 eV energy without entropy = -383.54082920 energy(sigma->0) = -383.51385497 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.3061739E-05 (-0.5559412E-06) number of electron 183.9999977 magnetization augmentation part 6.1479303 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.74221242 -Hartree energ DENC = -20551.19185987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19404585 PAW double counting = 18917.51474287 -18773.04850488 entropy T*S EENTRO = 0.04045258 eigenvalues EBANDS = -2132.99316548 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50037091 eV energy without entropy = -383.54082350 energy(sigma->0) = -383.51385511 -------------------------------------------------------------------------------------------------------- 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 -57.5730 2 -57.4101 3 -57.9599 4 -57.6640 5 -57.5741 6 -58.0326 7 -93.0521 8 -93.5142 9 -93.0180 10 -92.7456 11 -92.7349 12 -93.1906 13 -93.5881 14 -93.1499 15 -92.8065 16 -92.8775 17 -79.3540 18 -79.6829 19 -80.4226 20 -80.2394 21 -79.5163 22 -79.8270 23 -80.5095 24 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0.032 -0.006 -3.069 1.328 -0.077 -0.160 0.037 -0.008 -0.018 0.004 0.102 -0.077 1.590 -0.000 -0.004 0.137 -0.003 0.005 0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.039 0.037 -0.004 0.001 1.599 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 5023.87183 3840.68943 5329.16809 626.37562 -454.66962 1363.73261 Hartree 7009.34473 5973.68302 7568.16646 526.59290 -381.31747 1315.16364 E(xc) -723.81708 -724.08093 -723.88954 0.27693 -0.29453 -0.07231 Local -14024.88348-11803.80136-14864.10999 -1144.78712 814.16549 -2680.80726 n-local -65.33556 -63.05631 -64.59021 0.01319 -0.35695 -1.42863 augment 10.96714 10.21661 10.06066 -0.36554 1.47590 -0.03289 Kinetic 2746.10944 2742.56252 2721.17380 -7.77723 21.00241 3.72630 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.9802359 -11.0242777 -11.2579875 0.3287470 0.0052183 0.2814646 in kB -1.9546983 -1.9625386 -2.0041436 0.0585234 0.0009290 0.0501062 external PRESSURE = -1.9737935 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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-.405E-12 -.227E-12 0.782E-13 -.393E+02 0.587E+02 0.327E+02 0.205E-02 0.207E-01 -.166E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.23011 10.56448 4.71050 -0.006498 0.003752 -0.007538 7.78894 7.96140 3.97749 0.004005 -0.000772 0.001983 3.88311 9.14044 3.22911 -0.000956 -0.003766 -0.000114 19.57570 12.75142 7.48006 0.001312 0.005780 0.002878 16.67850 11.59725 7.49788 0.023279 0.028316 0.000740 18.07761 15.49363 7.47791 0.000139 -0.005251 0.002301 7.84803 9.82506 4.08284 0.015500 0.006307 0.014284 4.82915 10.73481 3.49554 0.005020 -0.001739 -0.000939 10.59189 10.80919 5.22402 0.026715 -0.014566 0.007975 13.26698 9.51999 5.23494 -0.024366 -0.018071 -0.004041 11.02258 8.46672 7.09019 0.000705 0.026944 -0.003717 18.39128 11.47482 6.76138 -0.003912 0.019700 -0.011061 19.50527 14.48470 6.80740 -0.011642 -0.007535 -0.010151 19.30011 8.42244 6.70707 -0.017295 0.002787 -0.036462 17.35311 6.39446 5.65105 0.048371 -0.075631 -0.033338 17.20072 7.31276 8.57649 -0.133491 -0.033227 -0.213406 8.22669 10.48889 2.61646 -0.009917 -0.019651 -0.000861 9.04731 10.23046 5.14779 -0.014973 -0.005383 -0.017442 5.56431 11.25080 2.08128 0.004212 0.000579 -0.002104 3.76876 11.95811 3.89863 0.008880 -0.004121 0.004156 18.32234 11.64026 5.11625 -0.005930 0.015390 0.001267 18.98173 9.98014 7.12522 0.024760 -0.013335 0.019108 19.37557 14.26958 5.15006 0.019552 -0.003379 0.004659 20.93360 15.31147 7.04222 0.008435 0.012611 0.006600 11.63444 9.55066 5.84817 -0.005054 0.001354 0.005723 10.14925 9.22342 8.37141 -0.014191 -0.018551 -0.008824 13.92543 11.11368 5.32757 -0.013874 0.021577 -0.014293 17.94031 7.37877 6.97880 0.020238 0.038287 0.128620 18.25631 7.68792 9.88056 0.099833 0.012255 0.045007 18.40482 5.14060 5.09208 -0.034220 0.035317 -0.016726 5.88178 9.99259 5.58777 -0.000091 -0.002483 -0.001460 6.46483 11.58120 5.07328 0.005555 0.001437 -0.005451 7.45987 10.88916 2.15532 -0.001859 0.004668 -0.009417 7.63451 7.50233 4.96564 -0.001658 -0.003983 -0.005468 8.74092 7.58146 3.57571 -0.008631 -0.002261 0.006591 6.98599 7.61929 3.30703 -0.005415 -0.000889 -0.000662 3.08758 9.26375 2.47842 -0.002549 0.004808 -0.003447 3.41714 8.78511 4.16182 -0.002468 0.003570 -0.001080 4.55548 8.34434 2.87478 -0.003661 0.001662 0.000933 5.00979 11.71296 1.43292 -0.003133 0.000975 0.002146 2.91749 11.71068 4.28996 -0.002414 -0.004146 0.003166 11.08361 11.20840 3.87515 -0.003758 0.004087 0.010298 10.55783 11.98605 6.13977 -0.002519 0.004085 0.001622 13.98786 8.47162 6.02480 -0.004389 0.003112 -0.009103 13.33056 9.17346 3.78374 0.001596 -0.007720 -0.008314 10.07812 7.48350 6.48630 0.000840 -0.001626 -0.000093 12.20661 7.78205 7.67985 0.002762 -0.005161 -0.002847 9.20044 9.55271 8.20731 0.008092 -0.001411 -0.000306 10.62952 9.83068 9.03153 -0.003329 0.007685 0.000590 14.61248 11.41306 4.63806 -0.007594 -0.008027 0.012284 14.10070 11.55744 6.22696 -0.029911 -0.009509 -0.047841 19.45159 12.78248 8.57630 0.003470 0.000442 -0.001588 20.59743 12.37550 7.29324 0.006518 0.007219 -0.001144 18.69202 12.48794 4.78921 -0.007074 -0.013444 0.003996 16.68334 11.39856 8.57891 0.001051 0.004912 0.044263 16.01703 10.85879 7.02054 0.036473 -0.012339 0.014797 16.24533 12.59739 7.33439 0.013208 -0.021740 0.010143 18.05496 16.50214 7.03721 -0.001434 0.004159 -0.003005 18.13928 15.60396 8.57194 -0.001673 0.003268 0.003335 17.11542 15.01015 7.24988 0.006247 0.006498 0.002796 19.61667 15.01735 4.58087 0.001991 0.002516 -0.005459 20.94389 16.01254 7.71145 0.000110 -0.001383 -0.004549 19.64666 8.32127 5.25578 0.001403 0.003310 0.009562 20.47578 8.01482 7.52874 0.005328 0.004963 0.014184 16.10054 5.75417 6.14414 -0.008463 0.008943 0.009011 17.10873 7.25171 4.45719 -0.002916 0.006050 0.006005 16.08475 8.30051 8.66894 0.010918 -0.006088 0.031294 16.68399 5.92442 8.75171 0.014086 -0.000412 0.026048 18.45392 8.65953 10.10468 -0.004957 0.012036 0.014630 19.06697 7.10559 10.07685 -0.003123 0.002982 0.014635 19.14354 5.36181 4.42808 -0.014816 0.001356 0.005566 18.69144 4.38529 5.71056 -0.006452 -0.008103 -0.000941 ----------------------------------------------------------------------------------- total drift: 0.031337 -0.041337 0.022902 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5003709137 eV energy without entropy= -383.5408234984 energy(sigma->0) = -383.51385511 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.491 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.493 0.013 2.178 5 0.673 1.506 0.017 2.195 6 0.672 1.504 0.017 2.193 7 0.667 0.959 0.333 1.959 8 0.672 0.958 0.317 1.947 9 0.677 0.961 0.266 1.904 10 0.678 0.984 0.239 1.901 11 0.679 0.981 0.235 1.895 12 0.666 0.960 0.335 1.961 13 0.672 0.959 0.318 1.949 14 0.674 0.966 0.275 1.914 15 0.679 0.981 0.236 1.895 16 0.680 0.980 0.236 1.896 17 1.244 2.949 0.010 4.204 18 1.236 2.970 0.005 4.211 19 1.241 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.948 0.010 4.202 22 1.234 2.978 0.005 4.216 23 1.242 2.953 0.010 4.204 24 1.245 2.944 0.010 4.199 25 0.974 2.194 0.006 3.174 26 0.963 2.235 0.014 3.212 27 0.964 2.235 0.014 3.212 28 0.974 2.195 0.006 3.175 29 0.963 2.240 0.014 3.217 30 0.963 2.233 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.155 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 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.153 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 0.152 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.77 3.03 91.90 total amount of memory used by VASP MPI-rank0 563002. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7970. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 719.160 User time (sec): 637.345 System time (sec): 81.815 Elapsed time (sec): 720.188 Maximum memory used (kb): 1307240. Average memory used (kb): N/A Minor page faults: 376781 Major page faults: 0 Voluntary context switches: 13085