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 04:25:53 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 35 1.10 36 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 0.501- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.603 0.775 0.498- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.262 0.491 0.272- 17 1.65 18 1.66 2 1.87 1 1.89 8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.353 0.540 0.348- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.442 0.476 0.349- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.367 0.423 0.473- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.613 0.574 0.451- 22 1.65 21 1.66 5 1.87 4 1.88 13 0.650 0.724 0.454- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.643 0.421 0.447- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.578 0.320 0.377- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.573 0.366 0.572- 68 1.49 67 1.49 29 1.71 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 1.66 19 0.186 0.563 0.139- 40 0.97 8 1.68 20 0.126 0.598 0.260- 41 0.97 8 1.67 21 0.610 0.582 0.341- 54 0.98 12 1.66 22 0.633 0.499 0.475- 14 1.64 12 1.65 23 0.646 0.713 0.343- 61 0.97 13 1.68 24 0.698 0.766 0.469- 62 0.97 13 1.67 25 0.388 0.478 0.390- 10 1.74 9 1.75 11 1.76 26 0.338 0.461 0.558- 49 1.02 48 1.02 11 1.73 27 0.464 0.556 0.354- 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 0.608 0.384 0.658- 69 1.02 70 1.03 16 1.71 30 0.613 0.257 0.339- 72 1.01 71 1.02 15 1.73 31 0.196 0.500 0.373- 1 1.10 32 0.216 0.579 0.338- 1 1.10 33 0.249 0.544 0.144- 17 0.98 34 0.254 0.375 0.331- 2 1.10 35 0.291 0.379 0.239- 2 1.10 36 0.233 0.381 0.221- 2 1.10 37 0.103 0.463 0.165- 3 1.10 38 0.114 0.439 0.277- 3 1.10 39 0.152 0.417 0.192- 3 1.10 40 0.167 0.586 0.096- 19 0.97 41 0.097 0.585 0.286- 20 0.97 42 0.370 0.561 0.259- 9 1.49 43 0.352 0.599 0.410- 9 1.49 44 0.466 0.424 0.401- 10 1.50 45 0.444 0.458 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 0.570 0.309- 27 1.02 51 0.469 0.578 0.414- 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 0.573- 5 1.10 56 0.534 0.543 0.469- 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 0.570 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 0.584- 16 1.49 69 0.615 0.433 0.674- 29 1.02 70 0.636 0.355 0.672- 29 1.03 71 0.638 0.268 0.295- 30 1.02 72 0.623 0.219 0.380- 30 1.01 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.207763950 0.528219840 0.314038550 0.259630710 0.397973020 0.265362230 0.129464710 0.457034110 0.215291430 0.652624030 0.637731460 0.498575290 0.556204370 0.579936280 0.500517070 0.602560470 0.774736580 0.498429500 0.261627610 0.491138670 0.272165850 0.161066330 0.536699480 0.233084030 0.353101040 0.540487320 0.348432910 0.442149130 0.475870410 0.348669130 0.367447810 0.423294670 0.472809470 0.613171380 0.573856730 0.450948840 0.650198590 0.724335980 0.453708050 0.643345820 0.421199110 0.447217730 0.578404410 0.319777440 0.376750870 0.573278730 0.365602190 0.571707020 0.274174030 0.523991710 0.174186850 0.301659530 0.511522880 0.343085870 0.185530920 0.562554800 0.138783280 0.125750190 0.597826430 0.260202010 0.610444660 0.582184500 0.341265040 0.632907070 0.499141820 0.474985000 0.646102850 0.713414860 0.343196900 0.697775940 0.765720630 0.469418850 0.387825770 0.477526090 0.390047050 0.338292580 0.461086990 0.558230780 0.463821630 0.555808490 0.354379270 0.597991590 0.368983190 0.465280220 0.608336430 0.384363970 0.658208510 0.613372590 0.256930300 0.339217330 0.196103030 0.499652950 0.372523680 0.215589750 0.579086050 0.338111090 0.248706040 0.544460160 0.143604630 0.254454160 0.374943070 0.331172360 0.291348060 0.378974810 0.238559150 0.232853730 0.381001680 0.220569970 0.102951330 0.463283690 0.165230080 0.113896080 0.439351330 0.277477900 0.151826090 0.417160480 0.191708760 0.166999070 0.585680450 0.095651070 0.097337040 0.585413720 0.286103410 0.369548800 0.560542460 0.258573890 0.351956860 0.599342840 0.409541730 0.466285510 0.423591950 0.401466300 0.444287610 0.458296060 0.251930150 0.336011460 0.374166410 0.432419070 0.406946110 0.389048570 0.511952180 0.306679550 0.477565530 0.547105230 0.354269440 0.491570430 0.602079080 0.487112440 0.570387530 0.308989350 0.469427320 0.577913490 0.414470730 0.648406540 0.639150510 0.571631840 0.686701560 0.619017020 0.486106910 0.622967350 0.624321250 0.319185290 0.556250610 0.570214550 0.572713270 0.534470590 0.542595950 0.468700760 0.541593220 0.629704130 0.489187100 0.601787750 0.825163300 0.469046040 0.604614950 0.780283240 0.571373960 0.570478450 0.750588740 0.483315180 0.653888650 0.750886750 0.305219520 0.698079900 0.800762850 0.514084800 0.654819330 0.416125060 0.350426110 0.682524960 0.400819160 0.501985370 0.536616520 0.287870080 0.409630480 0.570222630 0.362661330 0.297197560 0.536015730 0.414912100 0.578180380 0.556153620 0.296053310 0.583515920 0.615048060 0.433173860 0.673627640 0.635652130 0.355234300 0.671921380 0.637924540 0.268130970 0.295012040 0.622846450 0.219250820 0.380311820 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) 0.20776395 0.52821984 0.31403855 0.25963071 0.39797302 0.26536223 0.12946471 0.45703411 0.21529143 0.65262403 0.63773146 0.49857529 0.55620437 0.57993628 0.50051707 0.60256047 0.77473658 0.49842950 0.26162761 0.49113867 0.27216585 0.16106633 0.53669948 0.23308403 0.35310104 0.54048732 0.34843291 0.44214913 0.47587041 0.34866913 0.36744781 0.42329467 0.47280947 0.61317138 0.57385673 0.45094884 0.65019859 0.72433598 0.45370805 0.64334582 0.42119911 0.44721773 0.57840441 0.31977744 0.37675087 0.57327873 0.36560219 0.57170702 0.27417403 0.52399171 0.17418685 0.30165953 0.51152288 0.34308587 0.18553092 0.56255480 0.13878328 0.12575019 0.59782643 0.26020201 0.61044466 0.58218450 0.34126504 0.63290707 0.49914182 0.47498500 0.64610285 0.71341486 0.34319690 0.69777594 0.76572063 0.46941885 0.38782577 0.47752609 0.39004705 0.33829258 0.46108699 0.55823078 0.46382163 0.55580849 0.35437927 0.59799159 0.36898319 0.46528022 0.60833643 0.38436397 0.65820851 0.61337259 0.25693030 0.33921733 0.19610303 0.49965295 0.37252368 0.21558975 0.57908605 0.33811109 0.24870604 0.54446016 0.14360463 0.25445416 0.37494307 0.33117236 0.29134806 0.37897481 0.23855915 0.23285373 0.38100168 0.22056997 0.10295133 0.46328369 0.16523008 0.11389608 0.43935133 0.27747790 0.15182609 0.41716048 0.19170876 0.16699907 0.58568045 0.09565107 0.09733704 0.58541372 0.28610341 0.36954880 0.56054246 0.25857389 0.35195686 0.59934284 0.40954173 0.46628551 0.42359195 0.40146630 0.44428761 0.45829606 0.25193015 0.33601146 0.37416641 0.43241907 0.40694611 0.38904857 0.51195218 0.30667955 0.47756553 0.54710523 0.35426944 0.49157043 0.60207908 0.48711244 0.57038753 0.30898935 0.46942732 0.57791349 0.41447073 0.64840654 0.63915051 0.57163184 0.68670156 0.61901702 0.48610691 0.62296735 0.62432125 0.31918529 0.55625061 0.57021455 0.57271327 0.53447059 0.54259595 0.46870076 0.54159322 0.62970413 0.48918710 0.60178775 0.82516330 0.46904604 0.60461495 0.78028324 0.57137396 0.57047845 0.75058874 0.48331518 0.65388865 0.75088675 0.30521952 0.69807990 0.80076285 0.51408480 0.65481933 0.41612506 0.35042611 0.68252496 0.40081916 0.50198537 0.53661652 0.28787008 0.40963048 0.57022263 0.36266133 0.29719756 0.53601573 0.41491210 0.57818038 0.55615362 0.29605331 0.58351592 0.61504806 0.43317386 0.67362764 0.63565213 0.35523430 0.67192138 0.63792454 0.26813097 0.29501204 0.62284645 0.21925082 0.38031182 position of ions in cartesian coordinates (Angst): 6.23291850 10.56439680 4.71057825 7.78892130 7.95946040 3.98043345 3.88394130 9.14068220 3.22937145 19.57872090 12.75462920 7.47862935 16.68613110 11.59872560 7.50775605 18.07681410 15.49473160 7.47644250 7.84882830 9.82277340 4.08248775 4.83198990 10.73398960 3.49626045 10.59303120 10.80974640 5.22649365 13.26447390 9.51740820 5.23003695 11.02343430 8.46589340 7.09214205 18.39514140 11.47713460 6.76423260 19.50595770 14.48671960 6.80562075 19.30037460 8.42398220 6.70826595 17.35213230 6.39554880 5.65126305 17.19836190 7.31204380 8.57560530 8.22522090 10.47983420 2.61280275 9.04978590 10.23045760 5.14628805 5.56592760 11.25109600 2.08174920 3.77250570 11.95652860 3.90303015 18.31333980 11.64369000 5.11897560 18.98721210 9.98283640 7.12477500 19.38308550 14.26829720 5.14795350 20.93327820 15.31441260 7.04128275 11.63477310 9.55052180 5.85070575 10.14877740 9.22173980 8.37346170 13.91464890 11.11616980 5.31568905 17.93974770 7.37966380 6.97920330 18.25009290 7.68727940 9.87312765 18.40117770 5.13860600 5.08825995 5.88309090 9.99305900 5.58785520 6.46769250 11.58172100 5.07166635 7.46118120 10.88920320 2.15406945 7.63362480 7.49886140 4.96758540 8.74044180 7.57949620 3.57838725 6.98561190 7.62003360 3.30854955 3.08853990 9.26567380 2.47845120 3.41688240 8.78702660 4.16216850 4.55478270 8.34320960 2.87563140 5.00997210 11.71360900 1.43476605 2.92011120 11.70827440 4.29155115 11.08646400 11.21084920 3.87860835 10.55870580 11.98685680 6.14312595 13.98856530 8.47183900 6.02199450 13.32862830 9.16592120 3.77895225 10.08034380 7.48332820 6.48628605 12.20838330 7.78097140 7.67928270 9.20038650 9.55131060 8.20657845 10.62808320 9.83140860 9.03118620 14.61337320 11.40775060 4.63484025 14.08281960 11.55826980 6.21706095 19.45219620 12.78301020 8.57447760 20.60104680 12.38034040 7.29160365 18.68902050 12.48642500 4.78777935 16.68751830 11.40429100 8.59069905 16.03411770 10.85191900 7.03051140 16.24779660 12.59408260 7.33780650 18.05363250 16.50326600 7.03569060 18.13844850 15.60566480 8.57060940 17.11435350 15.01177480 7.24972770 19.61665950 15.01773500 4.57829280 20.94239700 16.01525700 7.71127200 19.64457990 8.32250120 5.25639165 20.47574880 8.01638320 7.52978055 16.09849560 5.75740160 6.14445720 17.10667890 7.25322660 4.45796340 16.08047190 8.29824200 8.67270570 16.68460860 5.92106620 8.75273880 18.45144180 8.66347720 10.10441460 19.06956390 7.10468600 10.07882070 19.13773620 5.36261940 4.42518060 18.68539350 4.38501640 5.70467730 -------------------------------------------------------------------------------------------------------- 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 563006. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7974. 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 2385 Maximum index for augmentation-charges 1421 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1448508E+04 (-0.4419386E+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 = 14191.35124216 -Hartree energ DENC = -19709.96736155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.82797074 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00062421 eigenvalues EBANDS = -1102.55418000 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.50824775 eV energy without entropy = 1448.50762354 energy(sigma->0) = 1448.50803968 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223909E+04 (-0.1148055E+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 = 14191.35124216 -Hartree energ DENC = -19709.96736155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.82797074 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03480437 eigenvalues EBANDS = -2326.49752489 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.59908302 eV energy without entropy = 224.56427865 energy(sigma->0) = 224.58748157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5870563E+03 (-0.5834326E+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 = 14191.35124216 -Hartree energ DENC = -19709.96736155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.82797074 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02655815 eigenvalues EBANDS = -2913.54554541 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.45718371 eV energy without entropy = -362.48374187 energy(sigma->0) = -362.46603643 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7089955E+02 (-0.7066977E+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 = 14191.35124216 -Hartree energ DENC = -19709.96736155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.82797074 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03918717 eigenvalues EBANDS = -2984.45772798 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.35673727 eV energy without entropy = -433.39592444 energy(sigma->0) = -433.36979966 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1590744E+01 (-0.1588047E+01) number of electron 184.0000018 magnetization augmentation part 8.2832279 magnetization Broyden mixing: rms(total) = 0.42596E+01 rms(broyden)= 0.42572E+01 rms(prec ) = 0.44196E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.35124216 -Hartree energ DENC = -19709.96736155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.82797074 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03937121 eigenvalues EBANDS = -2986.04865588 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.94748114 eV energy without entropy = -434.98685234 energy(sigma->0) = -434.96060487 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.4590110E+02 (-0.1478748E+02) number of electron 184.0000019 magnetization augmentation part 6.3905142 magnetization Broyden mixing: rms(total) = 0.20794E+01 rms(broyden)= 0.20786E+01 rms(prec ) = 0.21178E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1511 1.1511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.35124216 -Hartree energ DENC = -20138.43714908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.11652434 PAW double counting = 10122.18492390 -9976.69086604 entropy T*S EENTRO = 0.05024796 eigenvalues EBANDS = -2531.86300522 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.04637639 eV energy without entropy = -389.09662435 energy(sigma->0) = -389.06312571 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3444106E+01 (-0.1370951E+01) number of electron 184.0000018 magnetization augmentation part 6.0975757 magnetization Broyden mixing: rms(total) = 0.10389E+01 rms(broyden)= 0.10386E+01 rms(prec ) = 0.10641E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2872 1.2872 1.2872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.35124216 -Hartree energ DENC = -20281.43664340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.32142518 PAW double counting = 15015.46334769 -14870.68979528 entropy T*S EENTRO = 0.02808371 eigenvalues EBANDS = -2392.88163596 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.60227030 eV energy without entropy = -385.63035401 energy(sigma->0) = -385.61163154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1468421E+01 (-0.2114173E+00) number of electron 184.0000018 magnetization augmentation part 6.1944032 magnetization Broyden mixing: rms(total) = 0.43427E+00 rms(broyden)= 0.43419E+00 rms(prec ) = 0.45372E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4742 2.2743 1.0741 1.0741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.35124216 -Hartree energ DENC = -20354.37471150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.28351187 PAW double counting = 17224.01598888 -17079.44997660 entropy T*S EENTRO = 0.04090550 eigenvalues EBANDS = -2322.24251542 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.13384952 eV energy without entropy = -384.17475502 energy(sigma->0) = -384.14748469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5395370E+00 (-0.1708152E+00) number of electron 184.0000017 magnetization augmentation part 6.1664534 magnetization Broyden mixing: rms(total) = 0.13967E+00 rms(broyden)= 0.13951E+00 rms(prec ) = 0.15832E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3080 2.2865 1.0983 0.9235 0.9235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.35124216 -Hartree energ DENC = -20437.29565264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.48557282 PAW double counting = 18917.55393287 -18773.29705216 entropy T*S EENTRO = 0.02497745 eigenvalues EBANDS = -2242.65903865 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.59431255 eV energy without entropy = -383.61929000 energy(sigma->0) = -383.60263837 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.6642154E-01 (-0.3479329E-01) number of electron 184.0000016 magnetization augmentation part 6.1589377 magnetization Broyden mixing: rms(total) = 0.10523E+00 rms(broyden)= 0.10504E+00 rms(prec ) = 0.12217E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1924 2.3138 1.0744 1.0471 0.7634 0.7634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.35124216 -Hartree energ DENC = -20453.47566826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.89384367 PAW double counting = 18973.95624479 -18829.66827432 entropy T*S EENTRO = 0.03320985 eigenvalues EBANDS = -2226.86019450 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52789101 eV energy without entropy = -383.56110087 energy(sigma->0) = -383.53896096 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.2643415E-01 (-0.2497039E-01) number of electron 184.0000017 magnetization augmentation part 6.1541217 magnetization Broyden mixing: rms(total) = 0.98940E-01 rms(broyden)= 0.98740E-01 rms(prec ) = 0.11652E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1747 2.2593 1.3110 1.0895 1.0895 0.9148 0.3842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.35124216 -Hartree energ DENC = -20462.82182135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.11500552 PAW double counting = 19005.10474570 -18860.79457463 entropy T*S EENTRO = 0.04094703 eigenvalues EBANDS = -2217.73870688 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50145687 eV energy without entropy = -383.54240389 energy(sigma->0) = -383.51510588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2329316E-01 (-0.2454719E-01) number of electron 184.0000017 magnetization augmentation part 6.1574897 magnetization Broyden mixing: rms(total) = 0.89067E-01 rms(broyden)= 0.88798E-01 rms(prec ) = 0.10240E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1257 2.1086 1.8238 1.0609 1.0609 0.7457 0.7457 0.3342 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.35124216 -Hartree energ DENC = -20477.35233473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.33595411 PAW double counting = 18990.42947523 -18846.06396120 entropy T*S EENTRO = 0.04521322 eigenvalues EBANDS = -2203.46545809 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47816371 eV energy without entropy = -383.52337692 energy(sigma->0) = -383.49323478 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1534780E-01 (-0.1694632E-01) number of electron 184.0000016 magnetization augmentation part 6.1525502 magnetization Broyden mixing: rms(total) = 0.71738E-01 rms(broyden)= 0.71462E-01 rms(prec ) = 0.84728E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1051 2.1254 2.1254 1.0909 1.0909 0.7686 0.7686 0.4354 0.4354 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.35124216 -Hartree energ DENC = -20487.25308204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.51505875 PAW double counting = 18980.08500490 -18835.69620884 entropy T*S EENTRO = 0.04596055 eigenvalues EBANDS = -2193.75249699 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46281591 eV energy without entropy = -383.50877646 energy(sigma->0) = -383.47813609 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1328759E-01 (-0.4579732E-02) number of electron 184.0000017 magnetization augmentation part 6.1512424 magnetization Broyden mixing: rms(total) = 0.38497E-01 rms(broyden)= 0.38307E-01 rms(prec ) = 0.48887E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2026 2.5803 2.5803 1.0906 1.0906 0.9295 0.9295 0.8315 0.3956 0.3956 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.35124216 -Hartree energ DENC = -20499.22415724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.71073301 PAW double counting = 18973.92632473 -18829.51120896 entropy T*S EENTRO = 0.04405278 eigenvalues EBANDS = -2181.98822039 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44952831 eV energy without entropy = -383.49358109 energy(sigma->0) = -383.46421257 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2742369E-02 (-0.1599696E-02) number of electron 184.0000017 magnetization augmentation part 6.1488099 magnetization Broyden mixing: rms(total) = 0.25385E-01 rms(broyden)= 0.25274E-01 rms(prec ) = 0.32607E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2128 2.9482 2.6002 1.1288 1.1288 1.0686 0.9236 0.9236 0.5798 0.4133 0.4133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.35124216 -Hartree energ DENC = -20517.29056618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.97088825 PAW double counting = 18951.36012363 -18806.90945686 entropy T*S EENTRO = 0.04453998 eigenvalues EBANDS = -2164.21526253 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44678594 eV energy without entropy = -383.49132593 energy(sigma->0) = -383.46163261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.5177582E-02 (-0.8540583E-03) number of electron 184.0000017 magnetization augmentation part 6.1477610 magnetization Broyden mixing: rms(total) = 0.19176E-01 rms(broyden)= 0.19137E-01 rms(prec ) = 0.24544E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2348 3.4331 2.5252 1.1600 1.1600 0.9936 0.9936 0.9143 0.8575 0.7353 0.4052 0.4052 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.35124216 -Hartree energ DENC = -20525.81626789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06616273 PAW double counting = 18936.48976100 -18792.03095304 entropy T*S EENTRO = 0.04588936 eigenvalues EBANDS = -2155.79950345 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45196353 eV energy without entropy = -383.49785289 energy(sigma->0) = -383.46725998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.7626833E-02 (-0.2860380E-03) number of electron 184.0000017 magnetization augmentation part 6.1471622 magnetization Broyden mixing: rms(total) = 0.14659E-01 rms(broyden)= 0.14620E-01 rms(prec ) = 0.18590E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2798 3.8698 2.4840 1.5641 1.1640 1.1640 1.0118 1.0118 0.8344 0.8344 0.5996 0.4101 0.4101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.35124216 -Hartree energ DENC = -20532.99349948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12102064 PAW double counting = 18921.19074998 -18776.72466791 entropy T*S EENTRO = 0.04753623 eigenvalues EBANDS = -2148.69367758 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45959036 eV energy without entropy = -383.50712659 energy(sigma->0) = -383.47543577 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.1000070E-01 (-0.2970496E-03) number of electron 184.0000017 magnetization augmentation part 6.1463390 magnetization Broyden mixing: rms(total) = 0.12896E-01 rms(broyden)= 0.12856E-01 rms(prec ) = 0.15468E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2461 3.9749 2.4981 1.6396 1.0215 1.0215 1.1179 1.1179 0.9938 0.7076 0.7076 0.5806 0.4091 0.4091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.35124216 -Hartree energ DENC = -20539.61973100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16480517 PAW double counting = 18914.37627034 -18769.91004416 entropy T*S EENTRO = 0.05012734 eigenvalues EBANDS = -2142.12396650 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46959106 eV energy without entropy = -383.51971840 energy(sigma->0) = -383.48630017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.4409839E-02 (-0.1849015E-03) number of electron 184.0000017 magnetization augmentation part 6.1468875 magnetization Broyden mixing: rms(total) = 0.97183E-02 rms(broyden)= 0.97096E-02 rms(prec ) = 0.12020E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2384 3.9714 2.5210 1.7315 1.2938 1.0459 1.0459 1.0389 1.0389 0.8361 0.8361 0.5794 0.5794 0.4099 0.4099 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.35124216 -Hartree energ DENC = -20541.38576913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16502507 PAW double counting = 18913.45450293 -18768.98783526 entropy T*S EENTRO = 0.05107191 eigenvalues EBANDS = -2140.36394418 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47400090 eV energy without entropy = -383.52507281 energy(sigma->0) = -383.49102487 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 408 total energy-change (2. order) :-0.5395697E-02 (-0.5986862E-04) number of electron 184.0000017 magnetization augmentation part 6.1465095 magnetization Broyden mixing: rms(total) = 0.10140E-01 rms(broyden)= 0.10129E-01 rms(prec ) = 0.11610E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3158 4.7982 2.5863 2.2436 1.2810 0.8327 0.8327 1.0460 1.0460 0.9556 0.9556 0.8697 0.8697 0.6008 0.4095 0.4095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.35124216 -Hartree energ DENC = -20542.84978122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16350556 PAW double counting = 18917.83680996 -18773.37120266 entropy T*S EENTRO = 0.05032849 eigenvalues EBANDS = -2138.90200448 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47939659 eV energy without entropy = -383.52972508 energy(sigma->0) = -383.49617276 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3281189E-02 (-0.8331185E-04) number of electron 184.0000017 magnetization augmentation part 6.1469277 magnetization Broyden mixing: rms(total) = 0.93758E-02 rms(broyden)= 0.93488E-02 rms(prec ) = 0.10507E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2999 4.9901 2.6281 2.2555 1.0358 1.0358 1.2190 0.9203 0.9203 1.0497 1.0497 0.8471 0.8471 0.5902 0.5902 0.4094 0.4094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.35124216 -Hartree energ DENC = -20545.30980399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17326951 PAW double counting = 18914.61769796 -18770.14964099 entropy T*S EENTRO = 0.05052843 eigenvalues EBANDS = -2136.45767646 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48267778 eV energy without entropy = -383.53320621 energy(sigma->0) = -383.49952059 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1932878E-02 (-0.3366338E-04) number of electron 184.0000017 magnetization augmentation part 6.1469892 magnetization Broyden mixing: rms(total) = 0.97976E-02 rms(broyden)= 0.97934E-02 rms(prec ) = 0.11173E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3764 5.9519 2.7810 2.4103 1.3285 1.3285 1.2092 1.0550 1.0550 0.7816 0.7816 0.8841 0.8841 0.7632 0.7632 0.6031 0.4094 0.4094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.35124216 -Hartree energ DENC = -20546.04652147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17678217 PAW double counting = 18914.71896940 -18770.25079970 entropy T*S EENTRO = 0.05083979 eigenvalues EBANDS = -2135.72682861 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48461066 eV energy without entropy = -383.53545045 energy(sigma->0) = -383.50155726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.4631399E-02 (-0.7915935E-04) number of electron 184.0000017 magnetization augmentation part 6.1465123 magnetization Broyden mixing: rms(total) = 0.56203E-02 rms(broyden)= 0.55940E-02 rms(prec ) = 0.61744E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3997 6.1042 3.1072 2.4662 1.3674 1.3674 1.3700 1.0157 1.0157 1.0453 1.0453 0.8901 0.8901 0.6966 0.6966 0.6491 0.6491 0.4094 0.4094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.35124216 -Hartree energ DENC = -20547.37302808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17764857 PAW double counting = 18918.77669685 -18774.30853876 entropy T*S EENTRO = 0.05004783 eigenvalues EBANDS = -2134.40501623 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48924206 eV energy without entropy = -383.53928989 energy(sigma->0) = -383.50592467 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3711418E-02 (-0.3811694E-04) number of electron 184.0000017 magnetization augmentation part 6.1461718 magnetization Broyden mixing: rms(total) = 0.40285E-02 rms(broyden)= 0.40198E-02 rms(prec ) = 0.44455E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4228 6.7425 3.2701 2.3165 1.8950 1.2139 1.2139 1.1482 1.1482 1.0899 1.0899 0.8263 0.8263 0.7040 0.7040 0.7094 0.7094 0.6071 0.4094 0.4094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.35124216 -Hartree energ DENC = -20547.90736271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17486052 PAW double counting = 18922.62907911 -18778.16125849 entropy T*S EENTRO = 0.05018145 eigenvalues EBANDS = -2133.87140113 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49295348 eV energy without entropy = -383.54313493 energy(sigma->0) = -383.50968063 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1592488E-02 (-0.7719551E-05) number of electron 184.0000017 magnetization augmentation part 6.1462292 magnetization Broyden mixing: rms(total) = 0.36603E-02 rms(broyden)= 0.36592E-02 rms(prec ) = 0.39719E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4349 6.9074 3.3529 2.2076 2.2076 1.4862 1.4862 1.0905 1.0905 0.8728 0.8728 0.9630 0.9630 0.7069 0.7069 0.7793 0.7793 0.7855 0.4094 0.4094 0.6201 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.35124216 -Hartree energ DENC = -20548.23982436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17181930 PAW double counting = 18922.09604757 -18777.62720056 entropy T*S EENTRO = 0.05026638 eigenvalues EBANDS = -2133.53860205 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49454597 eV energy without entropy = -383.54481235 energy(sigma->0) = -383.51130143 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1021791E-02 (-0.5348858E-05) number of electron 184.0000017 magnetization augmentation part 6.1464319 magnetization Broyden mixing: rms(total) = 0.16206E-02 rms(broyden)= 0.16110E-02 rms(prec ) = 0.18517E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4748 7.2636 3.6203 2.4334 2.4334 1.5711 1.5711 1.1143 1.1143 1.0244 1.0244 0.8713 0.8713 0.6911 0.6911 0.8126 0.8126 0.8375 0.7732 0.4094 0.4094 0.6219 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.35124216 -Hartree energ DENC = -20548.34578702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16948830 PAW double counting = 18921.80964257 -18777.34011127 entropy T*S EENTRO = 0.05028841 eigenvalues EBANDS = -2133.43203650 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49556776 eV energy without entropy = -383.54585617 energy(sigma->0) = -383.51233056 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1178257E-02 (-0.5657786E-05) number of electron 184.0000017 magnetization augmentation part 6.1464150 magnetization Broyden mixing: rms(total) = 0.14051E-02 rms(broyden)= 0.14029E-02 rms(prec ) = 0.15530E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5045 7.6463 4.1171 2.5405 2.5405 1.4366 1.4366 1.2943 1.1347 1.1347 1.0781 1.0781 0.8805 0.8805 0.6977 0.6977 0.8345 0.8345 0.4094 0.4094 0.6157 0.7008 0.7008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.35124216 -Hartree energ DENC = -20548.46991627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16719721 PAW double counting = 18921.85379891 -18777.38415820 entropy T*S EENTRO = 0.05032706 eigenvalues EBANDS = -2133.30694248 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49674601 eV energy without entropy = -383.54707308 energy(sigma->0) = -383.51352170 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.5184830E-03 (-0.1819656E-05) number of electron 184.0000017 magnetization augmentation part 6.1463861 magnetization Broyden mixing: rms(total) = 0.14270E-02 rms(broyden)= 0.14263E-02 rms(prec ) = 0.15589E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4989 7.7774 4.2554 2.5332 2.5332 1.4775 1.4775 1.6078 1.1161 1.1161 0.8812 0.8812 1.0099 1.0099 0.7025 0.7025 0.4094 0.4094 0.8405 0.8405 0.6210 0.7231 0.7743 0.7743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.35124216 -Hartree energ DENC = -20548.55472443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16687063 PAW double counting = 18922.07641489 -18777.60692626 entropy T*S EENTRO = 0.05033670 eigenvalues EBANDS = -2133.22218378 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49726450 eV energy without entropy = -383.54760119 energy(sigma->0) = -383.51404340 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2145671E-03 (-0.6855351E-06) number of electron 184.0000017 magnetization augmentation part 6.1463612 magnetization Broyden mixing: rms(total) = 0.65233E-03 rms(broyden)= 0.65115E-03 rms(prec ) = 0.73303E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5520 8.0797 4.6997 2.6244 2.6244 1.8726 1.5947 1.5947 0.8789 0.8789 1.1147 1.1147 1.1267 1.1267 0.6947 0.6947 0.9213 0.9213 0.4094 0.4094 0.8610 0.8610 0.7627 0.7627 0.6181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.35124216 -Hartree energ DENC = -20548.58363979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16678233 PAW double counting = 18922.23480913 -18777.76549424 entropy T*S EENTRO = 0.05028787 eigenvalues EBANDS = -2133.19317212 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49747906 eV energy without entropy = -383.54776694 energy(sigma->0) = -383.51424169 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2665320E-03 (-0.1199362E-05) number of electron 184.0000017 magnetization augmentation part 6.1463375 magnetization Broyden mixing: rms(total) = 0.47031E-03 rms(broyden)= 0.46992E-03 rms(prec ) = 0.53115E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5546 8.2510 4.9611 2.6444 2.6444 2.0351 1.6145 1.6145 0.8911 0.8911 0.6977 0.6977 0.9980 0.9980 1.1217 1.1217 1.0492 1.0492 0.4094 0.4094 0.8774 0.8774 0.8123 0.8123 0.7663 0.6191 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.35124216 -Hartree energ DENC = -20548.62213771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16660106 PAW double counting = 18922.21213203 -18777.74292944 entropy T*S EENTRO = 0.05029484 eigenvalues EBANDS = -2133.15465413 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49774560 eV energy without entropy = -383.54804043 energy(sigma->0) = -383.51451054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.9729482E-04 (-0.3811078E-06) number of electron 184.0000017 magnetization augmentation part 6.1463137 magnetization Broyden mixing: rms(total) = 0.36861E-03 rms(broyden)= 0.36782E-03 rms(prec ) = 0.40213E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5742 8.3894 5.2959 2.6973 2.6973 2.1896 1.4190 1.4190 1.4344 1.4344 1.3528 0.8712 0.8712 1.0244 1.0244 0.6963 0.6963 0.9978 0.9978 0.8659 0.8659 0.4094 0.4094 0.7559 0.7559 0.7406 0.6185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.35124216 -Hartree energ DENC = -20548.64526668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16672293 PAW double counting = 18922.24925673 -18777.78010768 entropy T*S EENTRO = 0.05027556 eigenvalues EBANDS = -2133.13167151 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49784289 eV energy without entropy = -383.54811845 energy(sigma->0) = -383.51460141 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.6855951E-04 (-0.4485862E-06) number of electron 184.0000017 magnetization augmentation part 6.1463059 magnetization Broyden mixing: rms(total) = 0.52826E-03 rms(broyden)= 0.52728E-03 rms(prec ) = 0.58222E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5790 8.4937 5.4983 2.6491 2.6491 1.6777 1.6777 1.6631 1.6631 1.5789 1.5789 0.8766 0.8766 1.0476 1.0476 0.6968 0.6968 1.0156 1.0156 0.8896 0.8896 0.4094 0.4094 0.7851 0.7851 0.6183 0.7212 0.7212 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.35124216 -Hartree energ DENC = -20548.64957524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16645237 PAW double counting = 18922.17704647 -18777.70790590 entropy T*S EENTRO = 0.05023832 eigenvalues EBANDS = -2133.12711522 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49791145 eV energy without entropy = -383.54814977 energy(sigma->0) = -383.51465756 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2764327E-04 (-0.2312624E-06) number of electron 184.0000017 magnetization augmentation part 6.1463198 magnetization Broyden mixing: rms(total) = 0.42226E-03 rms(broyden)= 0.42157E-03 rms(prec ) = 0.45701E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5808 8.4695 5.8639 2.9241 2.3326 2.1014 2.1014 1.6141 1.6141 1.3227 1.3227 1.1107 1.1107 0.8709 0.8709 0.6967 0.6967 0.4094 0.4094 0.9627 0.9627 0.8613 0.8613 0.9368 0.9368 0.7584 0.7584 0.6187 0.7623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.35124216 -Hartree energ DENC = -20548.64903535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16624241 PAW double counting = 18922.09758175 -18777.62839767 entropy T*S EENTRO = 0.05023992 eigenvalues EBANDS = -2133.12751791 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49793909 eV energy without entropy = -383.54817902 energy(sigma->0) = -383.51468573 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.2178374E-04 (-0.1098135E-06) number of electron 184.0000017 magnetization augmentation part 6.1463176 magnetization Broyden mixing: rms(total) = 0.21670E-03 rms(broyden)= 0.21644E-03 rms(prec ) = 0.23684E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6058 8.6404 5.9888 2.9421 2.6179 2.4029 2.4029 1.6023 1.6023 1.3727 1.3727 1.2058 1.2058 0.8741 0.8741 0.9990 0.9990 0.6966 0.6966 0.9668 0.9668 0.8744 0.8744 0.4094 0.4094 0.7472 0.7472 0.6186 0.7287 0.7287 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.35124216 -Hartree energ DENC = -20548.65644725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16634929 PAW double counting = 18922.07417373 -18777.60501610 entropy T*S EENTRO = 0.05025502 eigenvalues EBANDS = -2133.12022333 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49796088 eV energy without entropy = -383.54821590 energy(sigma->0) = -383.51471255 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1427175E-04 (-0.9045149E-07) number of electron 184.0000017 magnetization augmentation part 6.1463157 magnetization Broyden mixing: rms(total) = 0.19205E-03 rms(broyden)= 0.19177E-03 rms(prec ) = 0.21235E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6296 8.7049 6.4113 3.3969 2.6156 2.6156 2.3798 1.5804 1.5804 1.4205 1.4205 1.1604 1.1604 1.2107 0.8769 0.8769 0.9968 0.9968 0.6967 0.6967 0.4094 0.4094 0.8553 0.8553 0.9114 0.9114 0.6187 0.7724 0.7724 0.7878 0.7878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.35124216 -Hartree energ DENC = -20548.66395000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16636259 PAW double counting = 18922.03601072 -18777.56684987 entropy T*S EENTRO = 0.05025975 eigenvalues EBANDS = -2133.11275609 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49797515 eV energy without entropy = -383.54823490 energy(sigma->0) = -383.51472840 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1287755E-04 (-0.4996687E-07) number of electron 184.0000017 magnetization augmentation part 6.1463229 magnetization Broyden mixing: rms(total) = 0.95090E-04 rms(broyden)= 0.94409E-04 rms(prec ) = 0.10322E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6406 8.8242 6.6675 4.0237 2.4744 2.4744 1.9513 1.9513 1.4213 1.4213 1.3782 1.3782 1.2558 1.2558 1.2080 0.8751 0.8751 1.0353 1.0353 0.6967 0.6967 0.4094 0.4094 0.8676 0.8676 0.6186 0.7804 0.7804 0.8374 0.8374 0.7748 0.7748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.35124216 -Hartree energ DENC = -20548.66665337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16635943 PAW double counting = 18921.98563950 -18777.51644701 entropy T*S EENTRO = 0.05026420 eigenvalues EBANDS = -2133.11009853 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49798803 eV energy without entropy = -383.54825223 energy(sigma->0) = -383.51474276 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5597101E-05 (-0.3861096E-07) number of electron 184.0000017 magnetization augmentation part 6.1463229 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.35124216 -Hartree energ DENC = -20548.66898998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16636942 PAW double counting = 18921.94092302 -18777.47172275 entropy T*S EENTRO = 0.05027338 eigenvalues EBANDS = -2133.10779447 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49799362 eV energy without entropy = -383.54826700 energy(sigma->0) = -383.51475142 -------------------------------------------------------------------------------------------------------- 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 -57.5884 2 -57.4267 3 -57.9699 4 -57.6511 5 -57.5654 6 -58.0306 7 -93.0716 8 -93.5241 9 -93.0491 10 -92.7883 11 -92.7725 12 -93.1786 13 -93.5800 14 -93.1359 15 -92.8230 16 -92.7783 17 -79.3725 18 -79.7095 19 -80.4343 20 -80.2458 21 -79.5126 22 -79.8175 23 -80.4998 24 -80.3004 25 -71.9751 26 -72.2252 27 -72.2448 28 -71.9362 29 -72.1667 30 -72.3261 31 -41.7049 32 -41.6107 33 -43.4111 34 -41.2228 35 -41.1790 36 -41.2825 37 -41.7661 38 -41.8016 39 -41.7360 40 -44.7561 41 -44.6892 42 -39.7461 43 -39.7294 44 -39.6941 45 -39.7619 46 -39.7242 47 -39.8015 48 -42.9175 49 -42.9445 50 -42.9034 51 -42.9576 52 -41.7739 53 -41.6840 54 -43.5494 55 -41.3825 56 -41.3252 57 -41.4741 58 -41.8235 59 -41.8535 60 -41.8014 61 -44.8276 62 -44.7356 63 -39.9124 64 -39.8462 65 -39.8442 66 -39.8257 67 -39.7275 68 -39.7785 69 -42.8577 70 -42.8360 71 -43.0452 72 -43.0840 E-fermi : -5.1844 XC(G=0): -1.0338 alpha+bet 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-------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 5017.68112 3841.39655 5332.26081 627.26006 -454.01435 1358.96990 Hartree 7002.96927 5973.56846 7572.12963 527.97459 -382.00378 1311.54876 E(xc) -723.79281 -724.05436 -723.86007 0.27097 -0.29853 -0.09186 Local -14012.33806-11804.17765-14871.57986 -1147.37094 814.35832 -2672.42328 n-local -65.19340 -62.82142 -64.56070 0.01796 -0.19091 -1.20139 augment 10.95590 10.19397 10.07255 -0.35666 1.46067 -0.05893 Kinetic 2745.90830 2741.79629 2721.63914 -7.37658 20.56332 3.58985 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.0469318 -11.3354130 -11.1357630 0.4193961 -0.1252657 0.3330485 in kB -1.9665715 -2.0179269 -1.9823852 0.0746608 -0.0222998 0.0592892 external PRESSURE = -1.9889612 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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-.603E+02 0.464E+02 -.552E+01 0.398E+01 -.148E+01 0.186E-03 -.102E-03 0.269E-04 -.702E+02 0.114E+02 0.648E+02 0.754E+02 -.983E+01 -.697E+02 -.516E+01 -.156E+01 0.480E+01 0.151E-03 0.492E-04 -.120E-03 -.349E+02 0.834E+02 -.332E+02 0.369E+02 -.889E+02 0.376E+02 -.196E+01 0.545E+01 -.436E+01 0.551E-04 -.144E-03 0.109E-03 ----------------------------------------------------------------------------------------------- 0.393E+02 -.587E+02 -.317E+02 -.121E-12 0.369E-12 0.000E+00 -.393E+02 0.587E+02 0.317E+02 -.447E-03 0.283E-02 -.321E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.23292 10.56440 4.71058 -0.007748 -0.001489 -0.004440 7.78892 7.95946 3.98043 -0.008762 -0.001626 -0.001177 3.88394 9.14068 3.22937 -0.003758 0.003159 -0.001115 19.57872 12.75463 7.47863 0.014599 -0.007200 0.003320 16.68613 11.59873 7.50776 0.020468 -0.021868 0.018775 18.07681 15.49473 7.47644 0.007049 0.000354 -0.002734 7.84883 9.82277 4.08249 0.026401 0.008097 0.029356 4.83199 10.73399 3.49626 -0.006288 -0.000326 -0.006503 10.59303 10.80975 5.22649 0.022554 0.013860 -0.005008 13.26447 9.51741 5.23004 -0.003842 -0.014118 -0.002704 11.02343 8.46589 7.09214 0.006860 0.006257 -0.002367 18.39514 11.47713 6.76423 -0.013588 0.024573 -0.017941 19.50596 14.48672 6.80562 -0.007088 -0.007667 -0.012836 19.30037 8.42398 6.70827 -0.008952 -0.012238 -0.003457 17.35213 6.39555 5.65126 0.013195 -0.015252 -0.020479 17.19836 7.31204 8.57561 -0.110357 -0.060589 -0.102144 8.22522 10.47983 2.61280 -0.014303 -0.005413 -0.010444 9.04979 10.23046 5.14629 -0.037293 -0.011208 -0.025583 5.56593 11.25110 2.08175 0.001859 0.004091 -0.003056 3.77251 11.95653 3.90303 0.003029 0.000514 0.003605 18.31334 11.64369 5.11898 -0.008892 -0.009554 0.022062 18.98721 9.98284 7.12477 0.012462 -0.012662 0.006445 19.38309 14.26830 5.14795 -0.002282 -0.009290 0.020237 20.93328 15.31441 7.04128 0.012633 0.037671 0.024378 11.63477 9.55052 5.85071 -0.001726 0.008031 -0.009156 10.14878 9.22174 8.37346 -0.022495 -0.026126 -0.036414 13.91465 11.11617 5.31569 -0.015685 -0.021738 -0.002976 17.93975 7.37966 6.97920 0.002137 0.006408 -0.018945 18.25009 7.68728 9.87313 0.499516 0.100194 0.322797 18.40118 5.13861 5.08826 -0.124434 0.147163 -0.029668 5.88309 9.99306 5.58786 0.006759 0.003998 -0.002911 6.46769 11.58172 5.07167 0.004538 -0.001710 -0.002103 7.46118 10.88920 2.15407 0.011269 -0.011267 0.005193 7.63362 7.49886 4.96759 -0.003334 -0.000441 -0.002799 8.74044 7.57950 3.57839 -0.001816 -0.008528 0.001271 6.98561 7.62003 3.30855 0.002625 -0.004518 0.005734 3.08854 9.26567 2.47845 0.004324 0.003214 0.001067 3.41688 8.78703 4.16217 -0.002274 0.001511 -0.001020 4.55478 8.34321 2.87563 -0.002696 -0.001598 -0.001185 5.00997 11.71361 1.43477 -0.000145 0.000353 0.002334 2.92011 11.70827 4.29155 -0.000771 -0.003004 0.001218 11.08646 11.21085 3.87861 -0.003133 -0.000388 0.013514 10.55871 11.98686 6.14313 -0.002404 -0.009521 -0.002381 13.98857 8.47184 6.02199 -0.003896 0.016764 -0.016979 13.32863 9.16592 3.77895 -0.011551 -0.006384 0.010601 10.08034 7.48333 6.48629 -0.006040 -0.005192 -0.000391 12.20838 7.78097 7.67928 0.000177 -0.002688 0.003709 9.20039 9.55131 8.20658 0.007192 -0.003734 0.002563 10.62808 9.83141 9.03119 0.011053 0.023447 0.022392 14.61337 11.40775 4.63484 -0.000357 0.003839 0.007965 14.08282 11.55827 6.21706 -0.012456 0.007514 -0.036889 19.45220 12.78301 8.57448 0.012719 0.007125 0.004248 20.60105 12.38034 7.29160 0.006480 0.009492 0.004065 18.68902 12.48643 4.78778 0.000265 0.006806 0.002560 16.68752 11.40429 8.59070 0.015164 0.006227 0.000440 16.03412 10.85192 7.03051 -0.000203 -0.004741 0.022466 16.24780 12.59408 7.33781 -0.007129 0.008673 0.000136 18.05363 16.50327 7.03569 -0.001248 0.004146 -0.002324 18.13845 15.60566 8.57061 0.004688 0.000686 -0.002617 17.11435 15.01177 7.24973 0.001613 -0.000569 -0.002566 19.61666 15.01773 4.57829 0.007392 0.014046 -0.012015 20.94240 16.01526 7.71127 0.002029 -0.013293 -0.015315 19.64458 8.32250 5.25639 0.003143 0.000248 0.004501 20.47575 8.01638 7.52978 0.007112 -0.003799 0.005158 16.09850 5.75740 6.14446 -0.001573 -0.000728 0.000741 17.10668 7.25323 4.45796 0.001354 -0.000413 -0.000125 16.08047 8.29824 8.67271 0.001858 -0.012193 -0.011886 16.68461 5.92107 8.75274 0.009473 0.018823 -0.012908 18.45144 8.66348 10.10441 -0.079217 -0.247171 -0.076395 19.06956 7.10469 10.07882 -0.313209 0.192960 -0.091025 19.13774 5.36262 4.42518 0.042023 0.002404 -0.037485 18.68539 4.38502 5.70468 0.044933 -0.112402 0.077616 ----------------------------------------------------------------------------------- total drift: 0.020038 -0.042066 0.020636 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4979936238 eV energy without entropy= -383.5482670005 energy(sigma->0) = -383.51475142 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.492 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.192 4 0.672 1.494 0.013 2.178 5 0.673 1.506 0.017 2.196 6 0.671 1.504 0.017 2.193 7 0.667 0.959 0.333 1.959 8 0.672 0.958 0.317 1.948 9 0.677 0.961 0.266 1.904 10 0.678 0.983 0.238 1.899 11 0.679 0.981 0.235 1.895 12 0.666 0.961 0.336 1.962 13 0.672 0.959 0.318 1.949 14 0.673 0.966 0.275 1.914 15 0.679 0.980 0.235 1.894 16 0.680 0.982 0.239 1.901 17 1.244 2.949 0.010 4.204 18 1.236 2.970 0.005 4.211 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.949 0.010 4.202 22 1.234 2.978 0.005 4.217 23 1.242 2.953 0.010 4.204 24 1.245 2.944 0.010 4.199 25 0.974 2.194 0.006 3.174 26 0.964 2.234 0.014 3.212 27 0.964 2.234 0.014 3.212 28 0.975 2.195 0.006 3.175 29 0.961 2.236 0.014 3.211 30 0.964 2.234 0.014 3.212 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.155 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.152 69 0.159 0.004 0.000 0.163 70 0.159 0.004 0.000 0.163 71 0.161 0.004 0.000 0.165 72 0.162 0.004 0.000 0.166 -------------------------------------------------- tot 33.10 55.77 3.03 91.90 total amount of memory used by VASP MPI-rank0 563006. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7974. 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): 754.920 User time (sec): 671.288 System time (sec): 83.632 Elapsed time (sec): 755.148 Maximum memory used (kb): 1317964. Average memory used (kb): N/A Minor page faults: 409457 Major page faults: 0 Voluntary context switches: 12891