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 03:49:42 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 0.218 0.526 0.331- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.270 0.396 0.283- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.140 0.455 0.233- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.643 0.640 0.481- 53 1.10 52 1.10 13 1.86 12 1.86 5 0.549 0.583 0.490- 56 1.10 55 1.10 57 1.11 12 1.86 6 0.592 0.777 0.481- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.272 0.489 0.290- 18 1.65 17 1.65 2 1.87 1 1.89 8 0.172 0.535 0.251- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.364 0.539 0.365- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.451 0.473 0.363- 45 1.50 44 1.51 27 1.73 25 1.74 11 0.378 0.421 0.491- 46 1.49 47 1.49 26 1.73 25 1.76 12 0.604 0.577 0.435- 22 1.65 21 1.66 5 1.86 4 1.86 13 0.640 0.727 0.436- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.633 0.423 0.430- 64 1.49 63 1.49 22 1.65 28 1.73 15 0.568 0.322 0.359- 66 1.49 65 1.49 30 1.73 28 1.76 16 0.563 0.367 0.554- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.285 0.522 0.192- 33 0.98 7 1.65 18 0.312 0.510 0.361- 9 1.65 7 1.65 19 0.196 0.561 0.156- 40 0.97 8 1.68 20 0.136 0.596 0.278- 41 0.97 8 1.67 21 0.599 0.584 0.326- 54 0.98 12 1.66 22 0.623 0.501 0.457- 12 1.65 14 1.65 23 0.635 0.715 0.326- 61 0.97 13 1.68 24 0.687 0.768 0.452- 62 0.97 13 1.66 25 0.398 0.475 0.407- 10 1.74 9 1.75 11 1.76 26 0.349 0.459 0.576- 48 1.02 49 1.02 11 1.73 27 0.469 0.556 0.362- 51 1.02 50 1.02 10 1.73 28 0.587 0.371 0.448- 14 1.73 16 1.76 15 1.76 29 0.598 0.386 0.641- 69 1.02 70 1.02 16 1.72 30 0.603 0.259 0.322- 71 1.02 72 1.02 15 1.73 31 0.207 0.498 0.390- 1 1.10 32 0.226 0.577 0.356- 1 1.10 33 0.259 0.542 0.161- 17 0.98 34 0.265 0.373 0.349- 2 1.10 35 0.302 0.377 0.256- 2 1.10 36 0.244 0.379 0.238- 2 1.10 37 0.114 0.461 0.183- 3 1.10 38 0.125 0.437 0.295- 3 1.10 39 0.163 0.415 0.209- 3 1.10 40 0.178 0.584 0.113- 19 0.97 41 0.108 0.583 0.304- 20 0.97 42 0.380 0.558 0.276- 9 1.49 43 0.363 0.597 0.427- 9 1.49 44 0.477 0.423 0.418- 10 1.51 45 0.455 0.454 0.266- 10 1.50 46 0.347 0.372 0.450- 11 1.49 47 0.418 0.387 0.529- 11 1.49 48 0.317 0.476 0.565- 26 1.02 49 0.365 0.490 0.620- 26 1.02 50 0.496 0.567 0.324- 27 1.02 51 0.472 0.577 0.424- 27 1.02 52 0.638 0.641 0.554- 4 1.10 53 0.677 0.622 0.469- 4 1.10 54 0.612 0.626 0.302- 21 0.98 55 0.548 0.574 0.562- 5 1.10 56 0.531 0.542 0.458- 5 1.10 57 0.532 0.631 0.474- 5 1.11 58 0.591 0.827 0.452- 6 1.10 59 0.594 0.782 0.554- 6 1.10 60 0.560 0.753 0.466- 6 1.10 61 0.643 0.753 0.288- 23 0.97 62 0.687 0.803 0.497- 24 0.97 63 0.644 0.418 0.333- 14 1.49 64 0.672 0.403 0.485- 14 1.49 65 0.526 0.290 0.392- 15 1.49 66 0.560 0.365 0.280- 15 1.49 67 0.525 0.417 0.561- 16 1.49 68 0.545 0.298 0.566- 16 1.49 69 0.604 0.435 0.656- 29 1.02 70 0.625 0.357 0.655- 29 1.02 71 0.627 0.270 0.278- 30 1.02 72 0.612 0.221 0.363- 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) 0.218459310 0.526287790 0.331447190 0.270438770 0.396064130 0.282738290 0.140240930 0.455045400 0.232743770 0.643407310 0.640434950 0.481160950 0.548887590 0.582820550 0.489648790 0.591810970 0.776619550 0.481070520 0.272359800 0.489258030 0.289603220 0.171787270 0.534780020 0.250522030 0.363620830 0.538633660 0.365465920 0.451406680 0.473349940 0.362934920 0.377919100 0.420862810 0.490681300 0.604340910 0.576671470 0.435390920 0.639554310 0.726619900 0.436101710 0.632653960 0.422745820 0.429587080 0.567664060 0.321556650 0.359119470 0.562527470 0.367486720 0.554239900 0.284947520 0.522115590 0.191660350 0.312114280 0.509852170 0.360606760 0.196249430 0.560808660 0.156299140 0.136395920 0.595800260 0.277637840 0.599088570 0.584449230 0.325629770 0.622546820 0.500865760 0.457440710 0.635051100 0.715378280 0.325756800 0.687056510 0.767942160 0.451809270 0.397750190 0.474857110 0.407164880 0.348922340 0.459107450 0.576071440 0.468765240 0.555845830 0.362497820 0.587240400 0.370979780 0.448085950 0.597958160 0.386337110 0.640834840 0.602600630 0.258770160 0.321613090 0.206855540 0.497671420 0.389926230 0.226348360 0.577110430 0.355604040 0.259469890 0.542487610 0.161014590 0.265267540 0.373025510 0.348546770 0.302156460 0.377028610 0.255964210 0.243668370 0.379035930 0.238003760 0.113724620 0.461258650 0.182707360 0.124699200 0.437356700 0.294952850 0.162628710 0.415199860 0.209177820 0.177704080 0.583751160 0.112971660 0.108000600 0.583351560 0.303646330 0.380104460 0.558385460 0.275679330 0.362814390 0.597349680 0.426916420 0.477015740 0.423347080 0.417813850 0.454648120 0.453703410 0.266486140 0.346620060 0.371889150 0.450058100 0.417737640 0.387110670 0.529355590 0.317375840 0.475694870 0.564620030 0.365040100 0.489672990 0.619737280 0.495910580 0.567041360 0.324228120 0.472154330 0.577120740 0.423859710 0.637797120 0.641002480 0.553859410 0.677336800 0.621571910 0.468955260 0.611875090 0.626030210 0.302016250 0.548180520 0.574265560 0.562076620 0.530615040 0.541666610 0.457778040 0.532146280 0.630935630 0.473814520 0.591071170 0.827031710 0.451631920 0.593850720 0.782222540 0.553993810 0.559703540 0.752577240 0.465889770 0.643063110 0.752755820 0.287803830 0.687340950 0.802768530 0.496599620 0.644077490 0.418103070 0.332966200 0.671844970 0.402775900 0.484611630 0.525974230 0.289721050 0.392224970 0.559528250 0.364577370 0.279842100 0.525486500 0.416988800 0.561408900 0.545366980 0.298117460 0.566089160 0.604275600 0.434998100 0.656333890 0.624942620 0.357135500 0.654529260 0.627284710 0.270031020 0.277620950 0.612205150 0.221086640 0.362927220 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) 0.21845931 0.52628779 0.33144719 0.27043877 0.39606413 0.28273829 0.14024093 0.45504540 0.23274377 0.64340731 0.64043495 0.48116095 0.54888759 0.58282055 0.48964879 0.59181097 0.77661955 0.48107052 0.27235980 0.48925803 0.28960322 0.17178727 0.53478002 0.25052203 0.36362083 0.53863366 0.36546592 0.45140668 0.47334994 0.36293492 0.37791910 0.42086281 0.49068130 0.60434091 0.57667147 0.43539092 0.63955431 0.72661990 0.43610171 0.63265396 0.42274582 0.42958708 0.56766406 0.32155665 0.35911947 0.56252747 0.36748672 0.55423990 0.28494752 0.52211559 0.19166035 0.31211428 0.50985217 0.36060676 0.19624943 0.56080866 0.15629914 0.13639592 0.59580026 0.27763784 0.59908857 0.58444923 0.32562977 0.62254682 0.50086576 0.45744071 0.63505110 0.71537828 0.32575680 0.68705651 0.76794216 0.45180927 0.39775019 0.47485711 0.40716488 0.34892234 0.45910745 0.57607144 0.46876524 0.55584583 0.36249782 0.58724040 0.37097978 0.44808595 0.59795816 0.38633711 0.64083484 0.60260063 0.25877016 0.32161309 0.20685554 0.49767142 0.38992623 0.22634836 0.57711043 0.35560404 0.25946989 0.54248761 0.16101459 0.26526754 0.37302551 0.34854677 0.30215646 0.37702861 0.25596421 0.24366837 0.37903593 0.23800376 0.11372462 0.46125865 0.18270736 0.12469920 0.43735670 0.29495285 0.16262871 0.41519986 0.20917782 0.17770408 0.58375116 0.11297166 0.10800060 0.58335156 0.30364633 0.38010446 0.55838546 0.27567933 0.36281439 0.59734968 0.42691642 0.47701574 0.42334708 0.41781385 0.45464812 0.45370341 0.26648614 0.34662006 0.37188915 0.45005810 0.41773764 0.38711067 0.52935559 0.31737584 0.47569487 0.56462003 0.36504010 0.48967299 0.61973728 0.49591058 0.56704136 0.32422812 0.47215433 0.57712074 0.42385971 0.63779712 0.64100248 0.55385941 0.67733680 0.62157191 0.46895526 0.61187509 0.62603021 0.30201625 0.54818052 0.57426556 0.56207662 0.53061504 0.54166661 0.45777804 0.53214628 0.63093563 0.47381452 0.59107117 0.82703171 0.45163192 0.59385072 0.78222254 0.55399381 0.55970354 0.75257724 0.46588977 0.64306311 0.75275582 0.28780383 0.68734095 0.80276853 0.49659962 0.64407749 0.41810307 0.33296620 0.67184497 0.40277590 0.48461163 0.52597423 0.28972105 0.39222497 0.55952825 0.36457737 0.27984210 0.52548650 0.41698880 0.56140890 0.54536698 0.29811746 0.56608916 0.60427560 0.43499810 0.65633389 0.62494262 0.35713550 0.65452926 0.62728471 0.27003102 0.27762095 0.61220515 0.22108664 0.36292722 position of ions in cartesian coordinates (Angst): 6.55377930 10.52575580 4.97170785 8.11316310 7.92128260 4.24107435 4.20722790 9.10090800 3.49115655 19.30221930 12.80869900 7.21741425 16.46662770 11.65641100 7.34473185 17.75432910 15.53239100 7.21605780 8.17079400 9.78516060 4.34404830 5.15361810 10.69560040 3.75783045 10.90862490 10.77267320 5.48198880 13.54220040 9.46699880 5.44402380 11.33757300 8.41725620 7.36021950 18.13022730 11.53342940 6.53086380 19.18662930 14.53239800 6.54152565 18.97961880 8.45491640 6.44380620 17.02992180 6.43113300 5.38679205 16.87582410 7.34973440 8.31359850 8.54842560 10.44231180 2.87490525 9.36342840 10.19704340 5.40910140 5.88748290 11.21617320 2.34448710 4.09187760 11.91600520 4.16456760 17.97265710 11.68898460 4.88444655 18.67640460 10.01731520 6.86161065 19.05153300 14.30756560 4.88635200 20.61169530 15.35884320 6.77713905 11.93250570 9.49714220 6.10747320 10.46767020 9.18214900 8.64107160 14.06295720 11.11691660 5.43746730 17.61721200 7.41959560 6.72128925 17.93874480 7.72674220 9.61252260 18.07801890 5.17540320 4.82419635 6.20566620 9.95342840 5.84889345 6.79045080 11.54220860 5.33406060 7.78409670 10.84975220 2.41521885 7.95802620 7.46051020 5.22820155 9.06469380 7.54057220 3.83946315 7.31005110 7.58071860 3.57005640 3.41173860 9.22517300 2.74061040 3.74097600 8.74713400 4.42429275 4.87886130 8.30399720 3.13766730 5.33112240 11.67502320 1.69457490 3.24001800 11.66703120 4.55469495 11.40313380 11.16770920 4.13518995 10.88443170 11.94699360 6.40374630 14.31047220 8.46694160 6.26720775 13.63944360 9.07406820 3.99729210 10.39860180 7.43778300 6.75087150 12.53212920 7.74221340 7.94033385 9.52127520 9.51389740 8.46930045 10.95120300 9.79345980 9.29605920 14.87731740 11.34082720 4.86342180 14.16462990 11.54241480 6.35789565 19.13391360 12.82004960 8.30789115 20.32010400 12.43143820 7.03432890 18.35625270 12.52060420 4.53024375 16.44541560 11.48531120 8.43114930 15.91845120 10.83333220 6.86667060 15.96438840 12.61871260 7.10721780 17.73213510 16.54063420 6.77447880 17.81552160 15.64445080 8.30990715 16.79110620 15.05154480 6.98834655 19.29189330 15.05511640 4.31705745 20.62022850 16.05537060 7.44899430 19.32232470 8.36206140 4.99449300 20.15534910 8.05551800 7.26917445 15.77922690 5.79442100 5.88337455 16.78584750 7.29154740 4.19763150 15.76459500 8.33977600 8.42113350 16.36100940 5.96234920 8.49133740 18.12826800 8.69996200 9.84500835 18.74827860 7.14271000 9.81793890 18.81854130 5.40062040 4.16431425 18.36615450 4.42173280 5.44390830 -------------------------------------------------------------------------------------------------------- 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 563025. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7993. 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 2394 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) : 0.1450282E+04 (-0.4423142E+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 = 15074.10746037 -Hartree energ DENC = -20590.67556897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.27971611 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.01563855 eigenvalues EBANDS = -1103.26429640 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1450.28162475 eV energy without entropy = 1450.29726330 energy(sigma->0) = 1450.28683760 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1222791E+04 (-0.1146469E+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 = 15074.10746037 -Hartree energ DENC = -20590.67556897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.27971611 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04822964 eigenvalues EBANDS = -2326.11953428 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 227.49025505 eV energy without entropy = 227.44202541 energy(sigma->0) = 227.47417850 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5923655E+03 (-0.5888207E+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 = 15074.10746037 -Hartree energ DENC = -20590.67556897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.27971611 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02694463 eigenvalues EBANDS = -2918.46372081 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.87521648 eV energy without entropy = -364.90216111 energy(sigma->0) = -364.88419803 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6815274E+02 (-0.6790576E+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 = 15074.10746037 -Hartree energ DENC = -20590.67556897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.27971611 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03878839 eigenvalues EBANDS = -2986.62830315 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.02795506 eV energy without entropy = -433.06674345 energy(sigma->0) = -433.04088453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1499923E+01 (-0.1497142E+01) number of electron 183.9999951 magnetization augmentation part 8.2805760 magnetization Broyden mixing: rms(total) = 0.42624E+01 rms(broyden)= 0.42599E+01 rms(prec ) = 0.44220E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15074.10746037 -Hartree energ DENC = -20590.67556897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.27971611 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03922312 eigenvalues EBANDS = -2988.12866087 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.52787806 eV energy without entropy = -434.56710117 energy(sigma->0) = -434.54095243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4573718E+02 (-0.1484909E+02) number of electron 183.9999954 magnetization augmentation part 6.3802126 magnetization Broyden mixing: rms(total) = 0.20797E+01 rms(broyden)= 0.20789E+01 rms(prec ) = 0.21177E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1500 1.1500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15074.10746037 -Hartree energ DENC = -21018.58787273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.50226982 PAW double counting = 10129.55179124 -9984.05984122 entropy T*S EENTRO = 0.03883225 eigenvalues EBANDS = -2534.58503935 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.79069403 eV energy without entropy = -388.82952628 energy(sigma->0) = -388.80363811 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3426074E+01 (-0.1297061E+01) number of electron 183.9999955 magnetization augmentation part 6.0950903 magnetization Broyden mixing: rms(total) = 0.10396E+01 rms(broyden)= 0.10394E+01 rms(prec ) = 0.10646E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2899 1.2899 1.2899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15074.10746037 -Hartree energ DENC = -21160.70427447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.61896183 PAW double counting = 15026.89848318 -14882.12199083 entropy T*S EENTRO = 0.02158007 eigenvalues EBANDS = -2396.42654617 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.36462043 eV energy without entropy = -385.38620050 energy(sigma->0) = -385.37181379 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1470159E+01 (-0.1856508E+00) number of electron 183.9999953 magnetization augmentation part 6.1875866 magnetization Broyden mixing: rms(total) = 0.43178E+00 rms(broyden)= 0.43171E+00 rms(prec ) = 0.45191E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4621 2.2486 1.0688 1.0688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15074.10746037 -Hartree energ DENC = -21235.27825817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.62323874 PAW double counting = 17277.96617457 -17133.40590053 entropy T*S EENTRO = 0.05383113 eigenvalues EBANDS = -2324.20271273 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.89446103 eV energy without entropy = -383.94829216 energy(sigma->0) = -383.91240474 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5150146E+00 (-0.1719143E+00) number of electron 183.9999954 magnetization augmentation part 6.1649468 magnetization Broyden mixing: rms(total) = 0.11776E+00 rms(broyden)= 0.11758E+00 rms(prec ) = 0.13783E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3141 2.3347 1.0707 1.0707 0.7803 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15074.10746037 -Hartree energ DENC = -21317.52161120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.63092724 PAW double counting = 18915.09560037 -18770.82828773 entropy T*S EENTRO = 0.02914898 eigenvalues EBANDS = -2245.13439006 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37944644 eV energy without entropy = -383.40859542 energy(sigma->0) = -383.38916277 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.7573847E-01 (-0.1910991E-01) number of electron 183.9999954 magnetization augmentation part 6.1536627 magnetization Broyden mixing: rms(total) = 0.94144E-01 rms(broyden)= 0.94076E-01 rms(prec ) = 0.11018E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1904 2.3011 1.1420 0.9188 0.7949 0.7949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15074.10746037 -Hartree energ DENC = -21338.29775549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.27319471 PAW double counting = 19051.07889510 -18906.80301102 entropy T*S EENTRO = 0.03387311 eigenvalues EBANDS = -2224.93807035 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30370797 eV energy without entropy = -383.33758108 energy(sigma->0) = -383.31499901 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2546941E-01 (-0.1112760E-01) number of electron 183.9999954 magnetization augmentation part 6.1487685 magnetization Broyden mixing: rms(total) = 0.79893E-01 rms(broyden)= 0.79785E-01 rms(prec ) = 0.96808E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1905 2.2377 1.3707 1.0990 1.0990 0.8962 0.4404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15074.10746037 -Hartree energ DENC = -21347.37169216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.40566328 PAW double counting = 19034.97757074 -18890.66264146 entropy T*S EENTRO = 0.04654201 eigenvalues EBANDS = -2216.02284693 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27823856 eV energy without entropy = -383.32478057 energy(sigma->0) = -383.29375256 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.2992894E-01 (-0.1034256E-01) number of electron 183.9999953 magnetization augmentation part 6.1498607 magnetization Broyden mixing: rms(total) = 0.87364E-01 rms(broyden)= 0.87134E-01 rms(prec ) = 0.10062E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1594 2.0168 2.0168 1.0649 1.0649 0.7820 0.7820 0.3887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15074.10746037 -Hartree energ DENC = -21361.88500441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.62734562 PAW double counting = 19018.11639385 -18873.74661852 entropy T*S EENTRO = 0.05245652 eigenvalues EBANDS = -2201.76204865 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24830962 eV energy without entropy = -383.30076614 energy(sigma->0) = -383.26579513 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) : 0.1304988E-01 (-0.1803832E-01) number of electron 183.9999954 magnetization augmentation part 6.1498304 magnetization Broyden mixing: rms(total) = 0.52034E-01 rms(broyden)= 0.51747E-01 rms(prec ) = 0.66127E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1621 2.2823 2.2823 1.0961 1.0961 0.7331 0.7331 0.6941 0.3793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15074.10746037 -Hartree energ DENC = -21373.22012036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.82570515 PAW double counting = 19014.14921813 -18869.75539181 entropy T*S EENTRO = 0.05559221 eigenvalues EBANDS = -2190.63942901 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.23525974 eV energy without entropy = -383.29085195 energy(sigma->0) = -383.25379048 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1162370E-01 (-0.1722605E-02) number of electron 183.9999953 magnetization augmentation part 6.1453566 magnetization Broyden mixing: rms(total) = 0.50518E-01 rms(broyden)= 0.50369E-01 rms(prec ) = 0.59888E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1270 2.4958 2.4958 1.1021 1.1021 0.8619 0.6970 0.6970 0.4000 0.2913 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15074.10746037 -Hartree energ DENC = -21386.39339910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04696573 PAW double counting = 19013.50646040 -18869.08809962 entropy T*S EENTRO = 0.04907653 eigenvalues EBANDS = -2177.69380594 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22363604 eV energy without entropy = -383.27271257 energy(sigma->0) = -383.23999489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2358037E-02 (-0.1875485E-02) number of electron 183.9999953 magnetization augmentation part 6.1437761 magnetization Broyden mixing: rms(total) = 0.48172E-01 rms(broyden)= 0.48049E-01 rms(prec ) = 0.56308E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1600 2.7263 2.7263 1.1421 1.1421 0.9907 0.8786 0.8786 0.3895 0.3627 0.3627 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15074.10746037 -Hartree energ DENC = -21394.20523874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15643099 PAW double counting = 19003.68981523 -18859.25381506 entropy T*S EENTRO = 0.05129562 eigenvalues EBANDS = -2170.00893201 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22127801 eV energy without entropy = -383.27257363 energy(sigma->0) = -383.23837655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.9742117E-03 (-0.1306405E-02) number of electron 183.9999954 magnetization augmentation part 6.1432685 magnetization Broyden mixing: rms(total) = 0.19704E-01 rms(broyden)= 0.19662E-01 rms(prec ) = 0.26045E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2093 3.2950 2.5408 1.3090 1.3090 0.9063 0.9063 1.0340 0.8547 0.3861 0.3803 0.3803 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15074.10746037 -Hartree energ DENC = -21405.41833982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28657814 PAW double counting = 18982.36919352 -18837.91655462 entropy T*S EENTRO = 0.05020601 eigenvalues EBANDS = -2158.94250140 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22225222 eV energy without entropy = -383.27245822 energy(sigma->0) = -383.23898755 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1047266E-01 (-0.6530093E-03) number of electron 183.9999954 magnetization augmentation part 6.1431549 magnetization Broyden mixing: rms(total) = 0.11014E-01 rms(broyden)= 0.10930E-01 rms(prec ) = 0.15368E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2640 3.7819 2.5027 1.5245 1.5245 1.0381 1.0381 0.9151 0.9151 0.7763 0.3882 0.3816 0.3816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15074.10746037 -Hartree energ DENC = -21415.84400137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37976803 PAW double counting = 18966.52037144 -18822.06203905 entropy T*S EENTRO = 0.05115122 eigenvalues EBANDS = -2148.62714111 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.23272488 eV energy without entropy = -383.28387610 energy(sigma->0) = -383.24977528 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1139230E-01 (-0.3026913E-03) number of electron 183.9999954 magnetization augmentation part 6.1425702 magnetization Broyden mixing: rms(total) = 0.68350E-02 rms(broyden)= 0.68254E-02 rms(prec ) = 0.95295E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3548 4.7073 2.3045 2.3045 1.2971 1.2971 1.0052 1.0052 0.8847 0.8847 0.7700 0.3873 0.3824 0.3824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15074.10746037 -Hartree energ DENC = -21423.34010966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42416946 PAW double counting = 18955.80245738 -18811.34121109 entropy T*S EENTRO = 0.05069927 eigenvalues EBANDS = -2141.18928850 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24411718 eV energy without entropy = -383.29481644 energy(sigma->0) = -383.26101693 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.8166705E-02 (-0.1253531E-03) number of electron 183.9999954 magnetization augmentation part 6.1423207 magnetization Broyden mixing: rms(total) = 0.66227E-02 rms(broyden)= 0.66184E-02 rms(prec ) = 0.79870E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4045 5.4048 2.5267 2.5267 1.1253 1.1253 1.1552 1.1552 1.0503 0.8513 0.8513 0.7399 0.3875 0.3822 0.3822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15074.10746037 -Hartree energ DENC = -21428.20200988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45187455 PAW double counting = 18955.55343520 -18811.09058096 entropy T*S EENTRO = 0.05064142 eigenvalues EBANDS = -2136.36481016 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25228388 eV energy without entropy = -383.30292530 energy(sigma->0) = -383.26916436 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5937807E-02 (-0.4342513E-04) number of electron 183.9999954 magnetization augmentation part 6.1425482 magnetization Broyden mixing: rms(total) = 0.54981E-02 rms(broyden)= 0.54909E-02 rms(prec ) = 0.63758E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4766 5.9505 2.7997 2.5285 1.5196 1.5196 1.2134 1.0469 1.0469 0.8856 0.8856 0.8006 0.8006 0.3875 0.3822 0.3822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15074.10746037 -Hartree energ DENC = -21430.16155268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45040392 PAW double counting = 18956.35829686 -18811.89490680 entropy T*S EENTRO = 0.05104190 eigenvalues EBANDS = -2134.41067085 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25822169 eV energy without entropy = -383.30926359 energy(sigma->0) = -383.27523566 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7311456E-02 (-0.4627346E-04) number of electron 183.9999954 magnetization augmentation part 6.1425252 magnetization Broyden mixing: rms(total) = 0.32865E-02 rms(broyden)= 0.32829E-02 rms(prec ) = 0.38482E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5493 6.7643 3.3803 2.3058 2.3058 1.2519 1.2519 1.0332 1.0332 0.8751 0.8751 0.8963 0.8323 0.8323 0.3875 0.3822 0.3822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15074.10746037 -Hartree energ DENC = -21431.44555961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44266764 PAW double counting = 18964.19907554 -18819.73495369 entropy T*S EENTRO = 0.05109280 eigenvalues EBANDS = -2133.12702178 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26553315 eV energy without entropy = -383.31662595 energy(sigma->0) = -383.28256408 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.3632877E-02 (-0.2943174E-04) number of electron 183.9999954 magnetization augmentation part 6.1422986 magnetization Broyden mixing: rms(total) = 0.33755E-02 rms(broyden)= 0.33630E-02 rms(prec ) = 0.37421E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5669 7.1501 3.4505 2.3511 2.3511 1.2716 1.2716 1.1899 1.1899 0.9106 0.9106 0.9414 0.8667 0.8667 0.7644 0.3875 0.3822 0.3822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15074.10746037 -Hartree energ DENC = -21432.02735277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.43591679 PAW double counting = 18966.45481730 -18821.99001256 entropy T*S EENTRO = 0.05094300 eigenvalues EBANDS = -2132.54264373 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26916602 eV energy without entropy = -383.32010902 energy(sigma->0) = -383.28614702 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1471127E-02 (-0.1132501E-04) number of electron 183.9999954 magnetization augmentation part 6.1423788 magnetization Broyden mixing: rms(total) = 0.17417E-02 rms(broyden)= 0.17364E-02 rms(prec ) = 0.19993E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5493 7.3759 3.5775 2.2563 2.2563 1.3823 1.3823 1.1019 1.1019 0.9486 0.9486 0.8666 0.8666 0.9766 0.8468 0.8468 0.3822 0.3822 0.3875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15074.10746037 -Hartree energ DENC = -21432.18533135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.43334168 PAW double counting = 18965.28277936 -18820.81798084 entropy T*S EENTRO = 0.05107023 eigenvalues EBANDS = -2132.38368219 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27063715 eV energy without entropy = -383.32170738 energy(sigma->0) = -383.28766056 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.7125855E-03 (-0.3009816E-05) number of electron 183.9999954 magnetization augmentation part 6.1422860 magnetization Broyden mixing: rms(total) = 0.15693E-02 rms(broyden)= 0.15678E-02 rms(prec ) = 0.17645E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6052 7.6486 3.9042 2.3510 2.3510 1.9217 1.2815 1.2815 1.1904 0.8858 0.8858 1.0016 1.0016 1.0422 0.9300 0.9300 0.7407 0.3822 0.3822 0.3875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15074.10746037 -Hartree energ DENC = -21432.30036663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.43345452 PAW double counting = 18965.44102485 -18820.97664945 entropy T*S EENTRO = 0.05098713 eigenvalues EBANDS = -2132.26896610 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27134974 eV energy without entropy = -383.32233686 energy(sigma->0) = -383.28834545 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.1113560E-02 (-0.5947495E-05) number of electron 183.9999954 magnetization augmentation part 6.1422449 magnetization Broyden mixing: rms(total) = 0.10483E-02 rms(broyden)= 0.10471E-02 rms(prec ) = 0.11891E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6518 8.0382 4.5346 2.5760 2.5760 2.1157 1.1981 1.1981 1.3287 1.0624 1.0624 0.9719 0.9719 0.8943 0.8943 0.8577 0.8577 0.7462 0.3822 0.3822 0.3875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15074.10746037 -Hartree energ DENC = -21432.40821891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.43275039 PAW double counting = 18965.98745153 -18821.52333257 entropy T*S EENTRO = 0.05093609 eigenvalues EBANDS = -2132.16121578 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27246330 eV energy without entropy = -383.32339939 energy(sigma->0) = -383.28944199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.4215501E-03 (-0.2665571E-05) number of electron 183.9999954 magnetization augmentation part 6.1422758 magnetization Broyden mixing: rms(total) = 0.87003E-03 rms(broyden)= 0.86427E-03 rms(prec ) = 0.97917E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6356 8.1331 4.6641 2.6344 2.6344 1.9521 1.1774 1.1774 1.3924 1.0651 1.0651 0.8888 0.8888 1.0738 1.0738 0.8763 0.8763 0.8115 0.8115 0.3822 0.3822 0.3875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15074.10746037 -Hartree energ DENC = -21432.44207429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.43165114 PAW double counting = 18965.66570993 -18821.20164214 entropy T*S EENTRO = 0.05100009 eigenvalues EBANDS = -2132.12669553 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27288485 eV energy without entropy = -383.32388493 energy(sigma->0) = -383.28988488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.9645905E-04 (-0.5855153E-06) number of electron 183.9999954 magnetization augmentation part 6.1422549 magnetization Broyden mixing: rms(total) = 0.60970E-03 rms(broyden)= 0.60960E-03 rms(prec ) = 0.68594E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6466 8.1883 5.0099 2.5826 2.5826 1.7993 1.7993 1.2465 1.2465 1.1482 1.1482 0.9804 0.9804 0.8947 0.8947 1.0332 0.9364 0.9364 0.8980 0.7685 0.3822 0.3822 0.3875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15074.10746037 -Hartree energ DENC = -21432.45348681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.43149279 PAW double counting = 18965.46252711 -18820.99840530 entropy T*S EENTRO = 0.05098042 eigenvalues EBANDS = -2132.11525548 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27298131 eV energy without entropy = -383.32396173 energy(sigma->0) = -383.28997478 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1234967E-03 (-0.3266114E-06) number of electron 183.9999954 magnetization augmentation part 6.1422574 magnetization Broyden mixing: rms(total) = 0.46005E-03 rms(broyden)= 0.45987E-03 rms(prec ) = 0.51708E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7071 8.4719 5.3114 2.7218 2.6301 2.4024 2.4024 1.1884 1.1884 1.2402 1.2402 0.8903 0.8903 1.1009 1.0390 1.0390 0.9446 0.9446 0.8474 0.8474 0.7710 0.3822 0.3822 0.3875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15074.10746037 -Hartree energ DENC = -21432.45512171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.43104676 PAW double counting = 18965.52091463 -18821.05677524 entropy T*S EENTRO = 0.05096722 eigenvalues EBANDS = -2132.11330243 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27310480 eV energy without entropy = -383.32407202 energy(sigma->0) = -383.29009388 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1370944E-03 (-0.6677640E-06) number of electron 183.9999954 magnetization augmentation part 6.1422606 magnetization Broyden mixing: rms(total) = 0.43607E-03 rms(broyden)= 0.43357E-03 rms(prec ) = 0.48857E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7020 8.6096 5.7818 3.1613 2.3802 2.3802 1.7805 1.1992 1.1992 1.3673 1.3673 1.4514 0.9712 0.9712 0.8952 0.8952 0.3822 0.3822 0.3875 0.9966 0.9966 0.8407 0.8407 0.8060 0.8060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15074.10746037 -Hartree energ DENC = -21432.47410329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.43093344 PAW double counting = 18965.26604938 -18820.80182636 entropy T*S EENTRO = 0.05094476 eigenvalues EBANDS = -2132.09440578 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27324190 eV energy without entropy = -383.32418666 energy(sigma->0) = -383.29022348 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2129235E-04 (-0.1906256E-06) number of electron 183.9999954 magnetization augmentation part 6.1422687 magnetization Broyden mixing: rms(total) = 0.24468E-03 rms(broyden)= 0.24450E-03 rms(prec ) = 0.27456E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7015 8.6205 5.8970 3.3494 2.4457 2.2396 1.8776 1.8776 1.2029 1.2029 1.3570 1.3570 0.3822 0.3822 0.3875 1.0227 1.0227 0.8897 0.8897 0.9902 0.9902 0.8850 0.8850 0.8047 0.8047 0.7728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15074.10746037 -Hartree energ DENC = -21432.48053873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.43103779 PAW double counting = 18965.24714959 -18820.78297269 entropy T*S EENTRO = 0.05096152 eigenvalues EBANDS = -2132.08806664 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27326319 eV energy without entropy = -383.32422471 energy(sigma->0) = -383.29025036 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.2069255E-04 (-0.1050433E-06) number of electron 183.9999954 magnetization augmentation part 6.1422661 magnetization Broyden mixing: rms(total) = 0.12034E-03 rms(broyden)= 0.11940E-03 rms(prec ) = 0.13420E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7256 8.7220 6.2398 3.6396 2.4206 2.4206 1.9256 1.9256 1.2023 1.2023 1.3974 1.3974 1.2520 0.3822 0.3822 0.3875 1.0124 1.0124 0.8914 0.8914 0.9447 0.9447 0.9639 0.9639 0.7994 0.7994 0.7444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15074.10746037 -Hartree energ DENC = -21432.48707905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.43121824 PAW double counting = 18965.26721717 -18820.80306667 entropy T*S EENTRO = 0.05097550 eigenvalues EBANDS = -2132.08171504 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27328388 eV energy without entropy = -383.32425939 energy(sigma->0) = -383.29027572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1854559E-04 (-0.6742273E-07) number of electron 183.9999954 magnetization augmentation part 6.1422642 magnetization Broyden mixing: rms(total) = 0.11680E-03 rms(broyden)= 0.11643E-03 rms(prec ) = 0.12988E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7179 8.7646 6.3281 3.8148 2.5068 2.5068 1.9901 1.6691 1.6691 1.2265 1.2265 1.2742 1.2742 0.3822 0.3822 0.3875 0.8910 0.8910 1.0445 1.0445 1.0075 1.0075 0.9318 0.9318 0.9090 0.7763 0.7735 0.7735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15074.10746037 -Hartree energ DENC = -21432.49282442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.43125638 PAW double counting = 18965.28926625 -18820.82512988 entropy T*S EENTRO = 0.05097474 eigenvalues EBANDS = -2132.07601146 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27330243 eV energy without entropy = -383.32427717 energy(sigma->0) = -383.29029401 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4882684E-05 (-0.3042068E-07) number of electron 183.9999954 magnetization augmentation part 6.1422642 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15074.10746037 -Hartree energ DENC = -21432.49274423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.43117556 PAW double counting = 18965.25207412 -18820.78792029 entropy T*S EENTRO = 0.05096690 eigenvalues EBANDS = -2132.07602533 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27330731 eV energy without entropy = -383.32427421 energy(sigma->0) = -383.29029628 -------------------------------------------------------------------------------------------------------- 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 -57.5543 2 -57.3984 3 -57.9472 4 -57.6529 5 -57.5317 6 -58.0563 7 -93.0283 8 -93.4958 9 -93.0037 10 -92.7510 11 -92.7627 12 -93.1570 13 -93.6018 14 -93.1301 15 -92.8275 16 -92.7668 17 -79.3387 18 -79.6688 19 -80.4092 20 -80.2211 21 -79.5819 22 -79.8110 23 -80.5292 24 -80.3117 25 -71.9473 26 -72.2221 27 -72.1724 28 -71.9315 29 -72.1550 30 -72.3111 31 -41.6757 32 -41.5801 33 -43.3828 34 -41.1950 35 -41.1503 36 -41.2572 37 -41.7461 38 -41.7804 39 -41.7141 40 -44.7257 41 -44.6612 42 -39.6896 43 -39.7169 44 -39.7080 45 -39.6746 46 -39.7274 47 -39.8052 48 -42.9146 49 -42.9291 50 -42.8121 51 -42.8949 52 -41.8221 53 -41.7416 54 -43.5885 55 -41.4143 56 -41.4039 57 -41.4441 58 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-5.8457 2.00002 89 -5.4035 2.06859 90 -5.3765 2.05182 91 -5.3403 1.99307 92 -5.3060 1.88649 93 -0.8364 -0.00000 94 -0.7481 -0.00000 95 -0.3913 -0.00000 96 -0.2854 -0.00000 97 -0.1917 -0.00000 98 -0.1083 -0.00000 99 -0.0316 -0.00000 100 0.0143 -0.00000 101 0.1640 0.00000 102 0.2549 0.00000 103 0.2707 0.00000 104 0.3450 0.00000 105 0.3886 0.00000 106 0.4131 0.00000 107 0.5209 0.00000 108 0.5588 0.00000 109 0.5771 0.00000 110 0.6233 0.00000 111 0.6653 0.00000 112 0.6778 0.00000 113 0.6971 0.00000 114 0.7172 0.00000 115 0.7622 0.00000 116 0.7951 0.00000 117 0.8131 0.00000 118 0.8287 0.00000 119 0.8513 0.00000 120 0.8775 0.00000 121 0.9124 0.00000 122 0.9294 0.00000 123 0.9674 0.00000 124 1.0627 0.00000 125 1.0775 0.00000 126 1.0857 0.00000 127 1.1096 0.00000 128 1.1498 0.00000 129 1.1680 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.178 13.534 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.534 17.996 0.002 0.004 -0.002 -0.006 -0.013 0.005 0.001 0.002 -4.315 0.001 -0.003 8.443 -0.003 0.005 0.003 0.004 0.001 -4.312 0.001 -0.003 8.438 -0.002 -0.001 -0.002 -0.003 0.001 -4.308 0.005 -0.002 8.431 -0.004 -0.006 8.443 -0.003 0.005 -18.656 0.005 -0.010 -0.010 -0.013 -0.003 8.438 -0.002 0.005 -18.648 0.003 0.004 0.005 0.005 -0.002 8.431 -0.010 0.003 -18.634 total augmentation occupancy for first ion, spin component: 1 7.252 -3.073 0.100 0.201 -0.036 0.015 0.031 -0.006 -3.073 1.330 -0.076 -0.159 0.036 -0.008 -0.017 0.004 0.100 -0.076 1.590 -0.000 -0.005 0.137 -0.003 0.005 0.201 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.036 0.036 -0.005 0.001 1.600 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.017 -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 4849.55807 4478.00988 5746.52671 692.61107 -472.02595 1253.26415 Hartree 6811.15033 6608.88743 8012.46442 599.84447 -402.22924 1211.43849 E(xc) -723.91047 -724.32889 -724.10120 0.21567 -0.29368 -0.04003 Local -13650.11617-13076.74867-15728.51391 -1286.70860 853.47195 -2468.30576 n-local -65.31429 -61.93143 -64.06523 -0.33189 -0.05849 -1.88259 augment 10.85834 10.14341 10.02924 -0.33803 1.41473 0.00349 Kinetic 2747.23510 2742.24039 2723.46738 -3.74473 19.94186 6.98726 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -7.7763573 -10.9651412 -11.4298378 1.5479580 0.2211902 1.4650219 in kB -1.3843448 -1.9520112 -2.0347363 0.2755670 0.0393762 0.2608028 external PRESSURE = -1.7903641 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.103E+03 -.310E+02 -.107E+03 -.102E+03 0.296E+02 0.103E+03 -.119E+01 0.137E+01 0.328E+01 -.126E-03 -.189E-04 0.459E-04 0.619E+02 0.184E+03 0.280E+02 -.616E+02 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-.299E+02 -.573E+02 -.567E+02 0.311E+02 0.640E+02 0.584E+02 -.126E+01 -.683E+01 -.171E+01 -.599E-05 -.110E-03 -.595E-04 -.771E+02 0.578E+02 -.458E+02 0.827E+02 -.619E+02 0.473E+02 -.561E+01 0.412E+01 -.152E+01 -.708E-04 0.475E-04 -.852E-04 -.715E+02 0.120E+02 0.650E+02 0.767E+02 -.105E+02 -.698E+02 -.517E+01 -.156E+01 0.475E+01 -.111E-03 0.292E-05 0.139E-03 -.362E+02 0.839E+02 -.328E+02 0.382E+02 -.892E+02 0.371E+02 -.196E+01 0.538E+01 -.432E+01 -.454E-04 0.172E-03 -.660E-04 ----------------------------------------------------------------------------------------------- 0.351E+02 -.560E+02 -.325E+02 -.441E-12 0.711E-13 -.362E-12 -.351E+02 0.560E+02 0.325E+02 0.227E-02 -.376E-02 -.380E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.55378 10.52576 4.97171 -0.012493 0.001201 -0.009360 8.11316 7.92128 4.24107 0.001846 -0.005116 0.006016 4.20723 9.10091 3.49116 0.006194 0.009592 0.001405 19.30222 12.80870 7.21741 0.025312 -0.080036 0.018313 16.46663 11.65641 7.34473 -0.090453 0.130889 -0.096696 17.75433 15.53239 7.21606 0.002995 -0.008705 -0.002825 8.17079 9.78516 4.34405 -0.043732 -0.000665 -0.015004 5.15362 10.69560 3.75783 -0.014693 -0.001085 0.000206 10.90862 10.77267 5.48199 0.009541 -0.045286 0.000525 13.54220 9.46700 5.44402 -0.091624 -0.110498 -0.179258 11.33757 8.41726 7.36022 0.025085 0.093529 -0.030822 18.13023 11.53343 6.53086 -0.082015 -0.059863 -0.027121 19.18663 14.53240 6.54153 0.051091 -0.033786 -0.001699 18.97962 8.45492 6.44381 0.032618 0.095920 0.107409 17.02992 6.43113 5.38679 0.072251 0.033000 0.093486 16.87582 7.34973 8.31360 0.029696 0.040852 0.085736 8.54843 10.44231 2.87491 -0.016941 -0.001719 -0.025255 9.36343 10.19704 5.40910 -0.017921 0.037311 0.030746 5.88748 11.21617 2.34449 -0.020754 0.021956 -0.021199 4.09188 11.91601 4.16457 -0.025604 -0.010920 0.014084 17.97266 11.68898 4.88445 0.010949 0.041481 0.118988 18.67640 10.01732 6.86161 0.116564 -0.003828 0.001065 19.05153 14.30757 4.88635 0.007351 0.018519 0.014206 20.61170 15.35884 6.77714 0.039387 0.064392 -0.053348 11.93251 9.49714 6.10747 0.008726 -0.001925 -0.068330 10.46767 9.18215 8.64107 0.041810 -0.041415 -0.041524 14.06296 11.11692 5.43747 -0.032479 -0.161108 0.006752 17.61721 7.41960 6.72129 -0.030371 -0.085595 -0.179387 17.93874 7.72674 9.61252 0.088471 -0.002548 0.055688 18.07802 5.17540 4.82420 -0.036721 0.039314 0.012530 6.20567 9.95343 5.84889 0.000687 0.002547 -0.001518 6.79045 11.54221 5.33406 0.003081 -0.002969 -0.004014 7.78410 10.84975 2.41522 0.011952 -0.008809 0.002751 7.95803 7.46051 5.22820 -0.003113 0.000733 -0.000286 9.06469 7.54057 3.83946 -0.001117 -0.001235 0.000991 7.31005 7.58072 3.57006 -0.004224 -0.006591 -0.002426 3.41174 9.22517 2.74061 -0.002827 0.000680 -0.004165 3.74098 8.74713 4.42429 -0.001619 0.002544 0.000290 4.87886 8.30400 3.13767 -0.002202 -0.001818 -0.001153 5.33112 11.67502 1.69457 0.011800 -0.011983 0.022667 3.24002 11.66703 4.55469 0.019641 -0.002178 -0.005904 11.40313 11.16771 4.13519 -0.053056 -0.008092 -0.003978 10.88443 11.94699 6.40375 0.001575 -0.013601 -0.010281 14.31047 8.46694 6.26721 -0.008983 0.133914 -0.090956 13.63944 9.07407 3.99729 -0.096525 -0.083811 0.131843 10.39860 7.43778 6.75087 -0.049818 -0.063590 0.024905 12.53213 7.74221 7.94033 -0.014854 -0.009225 0.009946 9.52128 9.51390 8.46930 -0.007076 0.012176 0.015068 10.95120 9.79346 9.29606 -0.022135 -0.008070 -0.013621 14.87732 11.34083 4.86342 -0.035791 0.101943 -0.023418 14.16463 11.54241 6.35790 -0.026022 0.131340 -0.108956 19.13391 12.82005 8.30789 0.135182 0.044453 0.010792 20.32010 12.43144 7.03433 0.150337 0.100210 0.058822 18.35625 12.52060 4.53024 -0.056942 -0.036965 0.041212 16.44542 11.48531 8.43115 0.146640 0.074505 -0.043908 15.91845 10.83333 6.86667 -0.205728 0.052266 0.188720 15.96439 12.61871 7.10722 0.109246 -0.323375 0.125013 17.73214 16.54063 6.77448 0.000470 0.005501 -0.002503 17.81552 15.64445 8.30991 0.007848 -0.001123 0.001388 16.79111 15.05154 6.98835 0.008485 -0.006236 -0.003416 19.29189 15.05512 4.31706 -0.000048 0.015369 -0.033371 20.62023 16.05537 7.44899 0.015519 0.066155 0.037605 19.32232 8.36206 4.99449 0.008262 -0.028802 -0.048053 20.15535 8.05552 7.26917 0.011390 -0.038220 -0.015080 15.77923 5.79442 5.88337 -0.024791 -0.016543 0.002690 16.78585 7.29155 4.19763 -0.005358 0.017021 -0.025899 15.76459 8.33978 8.42113 0.001117 -0.009428 0.002529 16.36101 5.96235 8.49134 -0.004276 -0.024526 -0.004399 18.12827 8.69996 9.84501 -0.007389 -0.082025 -0.016245 18.74828 7.14271 9.81794 -0.068442 0.068090 -0.017821 18.81854 5.40062 4.16431 0.007879 -0.000368 -0.013442 18.36615 4.42173 5.44391 -0.002863 -0.013717 0.002255 ----------------------------------------------------------------------------------- total drift: -0.027973 -0.026213 -0.015191 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.2733073107 eV energy without entropy= -383.3242742149 energy(sigma->0) = -383.29029628 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.492 0.013 2.177 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.673 1.502 0.013 2.188 5 0.673 1.509 0.017 2.200 6 0.671 1.504 0.017 2.193 7 0.667 0.961 0.335 1.963 8 0.672 0.958 0.318 1.948 9 0.678 0.960 0.266 1.904 10 0.680 0.984 0.236 1.900 11 0.679 0.981 0.234 1.895 12 0.667 0.969 0.340 1.977 13 0.672 0.962 0.320 1.954 14 0.674 0.966 0.275 1.915 15 0.679 0.979 0.234 1.892 16 0.680 0.981 0.238 1.898 17 1.244 2.950 0.010 4.204 18 1.236 2.972 0.005 4.213 19 1.242 2.953 0.010 4.204 20 1.245 2.944 0.010 4.199 21 1.244 2.945 0.010 4.199 22 1.234 2.979 0.004 4.217 23 1.242 2.953 0.010 4.204 24 1.245 2.946 0.011 4.202 25 0.974 2.194 0.006 3.174 26 0.963 2.233 0.014 3.211 27 0.973 2.223 0.015 3.211 28 0.975 2.195 0.006 3.175 29 0.961 2.239 0.014 3.214 30 0.964 2.232 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 0.154 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 0.150 0.001 0.000 0.151 45 0.150 0.001 0.000 0.151 46 0.152 0.001 0.000 0.153 47 0.151 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 0.166 52 0.159 0.002 0.000 0.162 53 0.159 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.161 0.002 0.000 0.164 56 0.162 0.002 0.000 0.164 57 0.160 0.002 0.000 0.162 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 0.162 63 0.152 0.001 0.000 0.153 64 0.153 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.152 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.153 69 0.160 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 33.11 55.79 3.04 91.93 total amount of memory used by VASP MPI-rank0 563025. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7993. 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): 730.464 User time (sec): 657.619 System time (sec): 72.844 Elapsed time (sec): 731.835 Maximum memory used (kb): 1304812. Average memory used (kb): N/A Minor page faults: 378000 Major page faults: 0 Voluntary context switches: 13011