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 12:57:44 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 1.11 8 1.87 7 1.88 2 0.260 0.398 0.265- 36 1.10 34 1.10 35 1.10 7 1.87 3 0.129 0.457 0.215- 37 1.10 39 1.10 38 1.10 8 1.88 4 0.653 0.638 0.499- 53 1.10 52 1.10 13 1.86 12 1.89 5 0.556 0.580 0.500- 55 1.10 56 1.10 57 1.11 12 1.87 6 0.603 0.775 0.498- 60 1.10 59 1.10 58 1.10 13 1.87 7 0.262 0.491 0.272- 18 1.64 17 1.66 2 1.87 1 1.88 8 0.161 0.537 0.233- 20 1.66 19 1.67 1 1.87 3 1.88 9 0.353 0.541 0.348- 43 1.48 42 1.50 18 1.67 25 1.76 10 0.442 0.476 0.348- 45 1.49 44 1.52 27 1.73 25 1.75 11 0.367 0.423 0.473- 47 1.47 46 1.48 26 1.72 25 1.77 12 0.613 0.574 0.451- 22 1.65 21 1.66 5 1.87 4 1.89 13 0.650 0.724 0.454- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.643 0.421 0.448- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.579 0.320 0.378- 65 1.49 66 1.51 30 1.70 28 1.73 16 0.574 0.366 0.573- 67 1.49 68 1.49 29 1.77 28 1.78 17 0.274 0.524 0.174- 33 0.99 7 1.66 18 0.301 0.511 0.343- 7 1.64 9 1.67 19 0.185 0.563 0.139- 40 0.97 8 1.67 20 0.126 0.598 0.260- 41 0.97 8 1.66 21 0.611 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 0.714 0.343- 61 0.96 13 1.68 24 0.698 0.766 0.469- 62 0.98 13 1.66 25 0.388 0.477 0.390- 10 1.75 9 1.76 11 1.77 26 0.338 0.461 0.558- 49 1.01 48 1.03 11 1.72 27 0.464 0.556 0.355- 51 1.02 50 1.03 10 1.73 28 0.598 0.369 0.465- 15 1.73 14 1.74 16 1.78 29 0.610 0.386 0.661- 69 0.90 70 0.92 16 1.77 30 0.613 0.258 0.340- 72 1.03 71 1.06 15 1.70 31 0.196 0.500 0.372- 1 1.10 32 0.216 0.579 0.338- 1 1.11 33 0.249 0.544 0.143- 17 0.99 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 0.095- 19 0.97 41 0.097 0.586 0.286- 20 0.97 42 0.370 0.561 0.258- 9 1.50 43 0.352 0.599 0.409- 9 1.48 44 0.467 0.423 0.402- 10 1.52 45 0.444 0.458 0.252- 10 1.49 46 0.336 0.374 0.432- 11 1.48 47 0.407 0.389 0.512- 11 1.47 48 0.306 0.477 0.547- 26 1.03 49 0.354 0.491 0.602- 26 1.01 50 0.487 0.571 0.308- 27 1.03 51 0.470 0.578 0.415- 27 1.02 52 0.649 0.639 0.572- 4 1.10 53 0.687 0.619 0.486- 4 1.10 54 0.623 0.624 0.320- 21 0.98 55 0.556 0.570 0.572- 5 1.10 56 0.534 0.543 0.469- 5 1.10 57 0.541 0.630 0.489- 5 1.11 58 0.602 0.825 0.469- 6 1.10 59 0.605 0.780 0.571- 6 1.10 60 0.571 0.750 0.483- 6 1.10 61 0.654 0.751 0.305- 23 0.96 62 0.698 0.801 0.514- 24 0.98 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 1.51 67 0.536 0.415 0.577- 16 1.49 68 0.556 0.296 0.583- 16 1.49 69 0.615 0.429 0.673- 29 0.90 70 0.634 0.358 0.671- 29 0.92 71 0.639 0.268 0.294- 30 1.06 72 0.623 0.219 0.381- 30 1.03 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) 0.207795670 0.528216220 0.314132230 0.259610960 0.397798350 0.265212510 0.129366500 0.457083090 0.215198150 0.652682340 0.637891170 0.498769460 0.556058070 0.579691230 0.500417600 0.602690630 0.774684500 0.498460690 0.261522760 0.491066300 0.272234920 0.160998390 0.536819580 0.233080910 0.353060480 0.540908220 0.348427170 0.442183770 0.475919960 0.348274950 0.367309280 0.422634780 0.473318930 0.613025090 0.573674310 0.450871950 0.650240180 0.724377670 0.453785040 0.643303270 0.421048710 0.447576070 0.578553330 0.319894020 0.377604730 0.573649320 0.365792760 0.572953550 0.274376510 0.524348110 0.174467400 0.301020980 0.511155400 0.342826510 0.185442930 0.562627260 0.138851160 0.125646980 0.597703930 0.259913670 0.610776930 0.582152650 0.341178900 0.632856070 0.498672370 0.474962300 0.645860090 0.713764420 0.343136800 0.697722400 0.765578540 0.469180670 0.387647310 0.477230400 0.389847550 0.338488690 0.461315680 0.557797440 0.464343000 0.555862000 0.355003050 0.597837960 0.368831460 0.464594270 0.610254380 0.385760470 0.661231070 0.612619440 0.257710950 0.340320250 0.196123060 0.499569270 0.372482470 0.215618000 0.579202510 0.338003600 0.248561600 0.544231680 0.143382330 0.254459200 0.375154730 0.331133810 0.291321480 0.378754530 0.238578970 0.232893950 0.380896880 0.220708950 0.102838750 0.463287330 0.165065450 0.113840530 0.439323660 0.277478950 0.151879800 0.417257850 0.191658950 0.166988710 0.585764830 0.095443110 0.097174360 0.585515530 0.286115260 0.369526540 0.560659810 0.257818970 0.351914020 0.599188690 0.409470190 0.466537780 0.423149930 0.401981280 0.444033050 0.458212660 0.251614850 0.336049780 0.374296260 0.432463570 0.406756100 0.389364720 0.511753470 0.306449500 0.477474420 0.546944270 0.354350060 0.491420460 0.601961900 0.487269590 0.570670690 0.308293030 0.469622780 0.578312780 0.414896430 0.648834430 0.639449040 0.571911870 0.686586210 0.618860150 0.486346570 0.622958240 0.624413140 0.319565310 0.556479680 0.570057380 0.572350510 0.533761440 0.542756270 0.469375920 0.541388800 0.629837430 0.489252000 0.601870010 0.825104290 0.468833030 0.604732330 0.780213130 0.571437390 0.570683510 0.750440550 0.483085640 0.653931190 0.750764330 0.305487800 0.698113950 0.801075880 0.514494430 0.655018290 0.416054320 0.350267670 0.682538290 0.400503580 0.501818930 0.536630980 0.287769620 0.409531580 0.570191880 0.362915080 0.296627960 0.536253370 0.414624160 0.577430100 0.556310160 0.296287810 0.583053390 0.614896270 0.429379500 0.672615080 0.633883990 0.357726100 0.670751060 0.638553860 0.268246800 0.293977830 0.622908650 0.218900640 0.380714370 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) 0.20779567 0.52821622 0.31413223 0.25961096 0.39779835 0.26521251 0.12936650 0.45708309 0.21519815 0.65268234 0.63789117 0.49876946 0.55605807 0.57969123 0.50041760 0.60269063 0.77468450 0.49846069 0.26152276 0.49106630 0.27223492 0.16099839 0.53681958 0.23308091 0.35306048 0.54090822 0.34842717 0.44218377 0.47591996 0.34827495 0.36730928 0.42263478 0.47331893 0.61302509 0.57367431 0.45087195 0.65024018 0.72437767 0.45378504 0.64330327 0.42104871 0.44757607 0.57855333 0.31989402 0.37760473 0.57364932 0.36579276 0.57295355 0.27437651 0.52434811 0.17446740 0.30102098 0.51115540 0.34282651 0.18544293 0.56262726 0.13885116 0.12564698 0.59770393 0.25991367 0.61077693 0.58215265 0.34117890 0.63285607 0.49867237 0.47496230 0.64586009 0.71376442 0.34313680 0.69772240 0.76557854 0.46918067 0.38764731 0.47723040 0.38984755 0.33848869 0.46131568 0.55779744 0.46434300 0.55586200 0.35500305 0.59783796 0.36883146 0.46459427 0.61025438 0.38576047 0.66123107 0.61261944 0.25771095 0.34032025 0.19612306 0.49956927 0.37248247 0.21561800 0.57920251 0.33800360 0.24856160 0.54423168 0.14338233 0.25445920 0.37515473 0.33113381 0.29132148 0.37875453 0.23857897 0.23289395 0.38089688 0.22070895 0.10283875 0.46328733 0.16506545 0.11384053 0.43932366 0.27747895 0.15187980 0.41725785 0.19165895 0.16698871 0.58576483 0.09544311 0.09717436 0.58551553 0.28611526 0.36952654 0.56065981 0.25781897 0.35191402 0.59918869 0.40947019 0.46653778 0.42314993 0.40198128 0.44403305 0.45821266 0.25161485 0.33604978 0.37429626 0.43246357 0.40675610 0.38936472 0.51175347 0.30644950 0.47747442 0.54694427 0.35435006 0.49142046 0.60196190 0.48726959 0.57067069 0.30829303 0.46962278 0.57831278 0.41489643 0.64883443 0.63944904 0.57191187 0.68658621 0.61886015 0.48634657 0.62295824 0.62441314 0.31956531 0.55647968 0.57005738 0.57235051 0.53376144 0.54275627 0.46937592 0.54138880 0.62983743 0.48925200 0.60187001 0.82510429 0.46883303 0.60473233 0.78021313 0.57143739 0.57068351 0.75044055 0.48308564 0.65393119 0.75076433 0.30548780 0.69811395 0.80107588 0.51449443 0.65501829 0.41605432 0.35026767 0.68253829 0.40050358 0.50181893 0.53663098 0.28776962 0.40953158 0.57019188 0.36291508 0.29662796 0.53625337 0.41462416 0.57743010 0.55631016 0.29628781 0.58305339 0.61489627 0.42937950 0.67261508 0.63388399 0.35772610 0.67075106 0.63855386 0.26824680 0.29397783 0.62290865 0.21890064 0.38071437 position of ions in cartesian coordinates (Angst): 6.23387010 10.56432440 4.71198345 7.78832880 7.95596700 3.97818765 3.88099500 9.14166180 3.22797225 19.58047020 12.75782340 7.48154190 16.68174210 11.59382460 7.50626400 18.08071890 15.49369000 7.47691035 7.84568280 9.82132600 4.08352380 4.82995170 10.73639160 3.49621365 10.59181440 10.81816440 5.22640755 13.26551310 9.51839920 5.22412425 11.01927840 8.45269560 7.09978395 18.39075270 11.47348620 6.76307925 19.50720540 14.48755340 6.80677560 19.29909810 8.42097420 6.71364105 17.35659990 6.39788040 5.66407095 17.20947960 7.31585520 8.59430325 8.23129530 10.48696220 2.61701100 9.03062940 10.22310800 5.14239765 5.56328790 11.25254520 2.08276740 3.76940940 11.95407860 3.89870505 18.32330790 11.64305300 5.11768350 18.98568210 9.97344740 7.12443450 19.37580270 14.27528840 5.14705200 20.93167200 15.31157080 7.03771005 11.62941930 9.54460800 5.84771325 10.15466070 9.22631360 8.36696160 13.93029000 11.11724000 5.32504575 17.93513880 7.37662920 6.96891405 18.30763140 7.71520940 9.91846605 18.37858320 5.15421900 5.10480375 5.88369180 9.99138540 5.58723705 6.46854000 11.58405020 5.07005400 7.45684800 10.88463360 2.15073495 7.63377600 7.50309460 4.96700715 8.73964440 7.57509060 3.57868455 6.98681850 7.61793760 3.31063425 3.08516250 9.26574660 2.47598175 3.41521590 8.78647320 4.16218425 4.55639400 8.34515700 2.87488425 5.00966130 11.71529660 1.43164665 2.91523080 11.71031060 4.29172890 11.08579620 11.21319620 3.86728455 10.55742060 11.98377380 6.14205285 13.99613340 8.46299860 6.02971920 13.32099150 9.16425320 3.77422275 10.08149340 7.48592520 6.48695355 12.20268300 7.78729440 7.67630205 9.19348500 9.54948840 8.20416405 10.63050180 9.82840920 9.02942850 14.61808770 11.41341380 4.62439545 14.08868340 11.56625560 6.22344645 19.46503290 12.78898080 8.57867805 20.59758630 12.37720300 7.29519855 18.68874720 12.48826280 4.79347965 16.69439040 11.40114760 8.58525765 16.01284320 10.85512540 7.04063880 16.24166400 12.59674860 7.33878000 18.05610030 16.50208580 7.03249545 18.14196990 15.60426260 8.57156085 17.12050530 15.00881100 7.24628460 19.61793570 15.01528660 4.58231700 20.94341850 16.02151760 7.71741645 19.65054870 8.32108640 5.25401505 20.47614870 8.01007160 7.52728395 16.09892940 5.75539240 6.14297370 17.10575640 7.25830160 4.44941940 16.08760110 8.29248320 8.66145150 16.68930480 5.92575620 8.74580085 18.44688810 8.58759000 10.08922620 19.01651970 7.15452200 10.06126590 19.15661580 5.36493600 4.40966745 18.68725950 4.37801280 5.71071555 -------------------------------------------------------------------------------------------------------- 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 563001. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7969. 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 2381 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) : 0.1452948E+04 (-0.4420814E+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 = 14191.29452183 -Hartree energ DENC = -19704.11245772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.98010738 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00256731 eigenvalues EBANDS = -1104.06119796 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1452.94835840 eV energy without entropy = 1452.95092572 energy(sigma->0) = 1452.94921418 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1226376E+04 (-0.1151138E+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 = 14191.29452183 -Hartree energ DENC = -19704.11245772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.98010738 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03245872 eigenvalues EBANDS = -2330.47187233 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 226.57271006 eV energy without entropy = 226.54025134 energy(sigma->0) = 226.56189049 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5884656E+03 (-0.5846901E+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 = 14191.29452183 -Hartree energ DENC = -19704.11245772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.98010738 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01716921 eigenvalues EBANDS = -2918.92220368 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.89291080 eV energy without entropy = -361.91008001 energy(sigma->0) = -361.89863387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7132120E+02 (-0.7107286E+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 = 14191.29452183 -Hartree energ DENC = -19704.11245772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.98010738 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04182220 eigenvalues EBANDS = -2990.26805969 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.21411381 eV energy without entropy = -433.25593602 energy(sigma->0) = -433.22805455 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1603034E+01 (-0.1600302E+01) number of electron 184.0000010 magnetization augmentation part 8.3219558 magnetization Broyden mixing: rms(total) = 0.42802E+01 rms(broyden)= 0.42777E+01 rms(prec ) = 0.44411E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.29452183 -Hartree energ DENC = -19704.11245772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.98010738 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04213260 eigenvalues EBANDS = -2991.87140385 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.81714758 eV energy without entropy = -434.85928018 energy(sigma->0) = -434.83119178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4652645E+02 (-0.1491607E+02) number of electron 184.0000014 magnetization augmentation part 6.4213160 magnetization Broyden mixing: rms(total) = 0.20898E+01 rms(broyden)= 0.20890E+01 rms(prec ) = 0.21282E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1496 1.1496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.29452183 -Hartree energ DENC = -20134.43357501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.41384547 PAW double counting = 10118.53653464 -9973.07745491 entropy T*S EENTRO = 0.03917038 eigenvalues EBANDS = -2535.30544499 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.29069701 eV energy without entropy = -388.32986739 energy(sigma->0) = -388.30375380 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3493174E+01 (-0.1363101E+01) number of electron 184.0000014 magnetization augmentation part 6.1245063 magnetization Broyden mixing: rms(total) = 0.10479E+01 rms(broyden)= 0.10476E+01 rms(prec ) = 0.10730E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2823 1.2823 1.2823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.29452183 -Hartree energ DENC = -20278.01373569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.66674617 PAW double counting = 15021.78791024 -14877.07134411 entropy T*S EENTRO = 0.02619957 eigenvalues EBANDS = -2395.72952651 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.79752291 eV energy without entropy = -384.82372247 energy(sigma->0) = -384.80625609 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1456718E+01 (-0.2251380E+00) number of electron 184.0000014 magnetization augmentation part 6.2171526 magnetization Broyden mixing: rms(total) = 0.43970E+00 rms(broyden)= 0.43963E+00 rms(prec ) = 0.45896E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4718 2.2665 1.0745 1.0745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.29452183 -Hartree energ DENC = -20351.05407651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.61715407 PAW double counting = 17203.33459717 -17058.83866753 entropy T*S EENTRO = 0.03170026 eigenvalues EBANDS = -2324.96773986 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.34080497 eV energy without entropy = -383.37250523 energy(sigma->0) = -383.35137172 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5635704E+00 (-0.1395654E+00) number of electron 184.0000012 magnetization augmentation part 6.1903366 magnetization Broyden mixing: rms(total) = 0.12735E+00 rms(broyden)= 0.12721E+00 rms(prec ) = 0.14633E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3193 2.2844 1.1146 0.9390 0.9390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.29452183 -Hartree energ DENC = -20434.42376881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.83529189 PAW double counting = 18896.57871141 -18752.39403091 entropy T*S EENTRO = 0.02198582 eigenvalues EBANDS = -2244.93165135 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.77723453 eV energy without entropy = -382.79922035 energy(sigma->0) = -382.78456313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.7312475E-01 (-0.2333967E-01) number of electron 184.0000013 magnetization augmentation part 6.1831138 magnetization Broyden mixing: rms(total) = 0.98558E-01 rms(broyden)= 0.98386E-01 rms(prec ) = 0.11541E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2013 2.3056 1.1337 0.9725 0.7973 0.7973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.29452183 -Hartree energ DENC = -20451.80418064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.28664924 PAW double counting = 18961.86020672 -18817.64409323 entropy T*S EENTRO = 0.03885929 eigenvalues EBANDS = -2227.97777859 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.70410978 eV energy without entropy = -382.74296907 energy(sigma->0) = -382.71706288 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2115234E-01 (-0.2289735E-01) number of electron 184.0000013 magnetization augmentation part 6.1781359 magnetization Broyden mixing: rms(total) = 0.89388E-01 rms(broyden)= 0.89210E-01 rms(prec ) = 0.10669E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2063 2.2217 1.4569 1.1343 1.1343 0.8796 0.4109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.29452183 -Hartree energ DENC = -20461.30438073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.50309133 PAW double counting = 18990.27628631 -18846.03585682 entropy T*S EENTRO = 0.03838606 eigenvalues EBANDS = -2218.69671101 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.68295744 eV energy without entropy = -382.72134350 energy(sigma->0) = -382.69575279 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1122104E-01 (-0.3484001E-01) number of electron 184.0000013 magnetization augmentation part 6.1807175 magnetization Broyden mixing: rms(total) = 0.79312E-01 rms(broyden)= 0.79149E-01 rms(prec ) = 0.91770E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1453 2.0035 2.0035 1.0707 1.0707 0.7465 0.7465 0.3756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.29452183 -Hartree energ DENC = -20478.46190376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.77123112 PAW double counting = 18979.46206758 -18835.15715912 entropy T*S EENTRO = 0.03042124 eigenvalues EBANDS = -2201.85262089 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.67173640 eV energy without entropy = -382.70215764 energy(sigma->0) = -382.68187682 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.2351328E-01 (-0.6661901E-02) number of electron 184.0000013 magnetization augmentation part 6.1777737 magnetization Broyden mixing: rms(total) = 0.56661E-01 rms(broyden)= 0.56568E-01 rms(prec ) = 0.68392E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1286 2.1663 2.1663 1.0826 1.0826 0.7408 0.7408 0.5246 0.5246 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.29452183 -Hartree energ DENC = -20487.14038171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.92931440 PAW double counting = 18974.71233352 -18830.39051618 entropy T*S EENTRO = 0.04040060 eigenvalues EBANDS = -2193.33560119 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.64822313 eV energy without entropy = -382.68862373 energy(sigma->0) = -382.66168999 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.9472747E-02 (-0.2152124E-02) number of electron 184.0000013 magnetization augmentation part 6.1747227 magnetization Broyden mixing: rms(total) = 0.40647E-01 rms(broyden)= 0.40621E-01 rms(prec ) = 0.51472E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2123 2.5380 2.5380 1.1344 1.1344 0.8602 0.8602 0.7141 0.7141 0.4169 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.29452183 -Hartree energ DENC = -20497.99513987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10019163 PAW double counting = 18962.66886515 -18818.32271501 entropy T*S EENTRO = 0.03993777 eigenvalues EBANDS = -2182.66611748 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.63875038 eV energy without entropy = -382.67868815 energy(sigma->0) = -382.65206297 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2937637E-02 (-0.3444483E-02) number of electron 184.0000013 magnetization augmentation part 6.1734150 magnetization Broyden mixing: rms(total) = 0.29043E-01 rms(broyden)= 0.28892E-01 rms(prec ) = 0.35794E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2342 3.1141 2.5485 0.9824 0.9824 1.0563 1.0563 0.9342 0.6291 0.6291 0.4100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.29452183 -Hartree energ DENC = -20514.63839838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34192867 PAW double counting = 18947.78296481 -18803.40432479 entropy T*S EENTRO = 0.03798016 eigenvalues EBANDS = -2166.29219065 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.63581274 eV energy without entropy = -382.67379291 energy(sigma->0) = -382.64847280 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3392779E-02 (-0.6087535E-03) number of electron 184.0000013 magnetization augmentation part 6.1719011 magnetization Broyden mixing: rms(total) = 0.16314E-01 rms(broyden)= 0.16264E-01 rms(prec ) = 0.21804E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2370 3.3603 2.4868 1.0107 1.0107 1.1198 1.1198 1.0623 0.7465 0.6407 0.6407 0.4089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.29452183 -Hartree energ DENC = -20523.88333231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45248901 PAW double counting = 18930.98906825 -18786.59839398 entropy T*S EENTRO = 0.03811931 eigenvalues EBANDS = -2157.17338322 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.63920552 eV energy without entropy = -382.67732483 energy(sigma->0) = -382.65191196 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7526318E-02 (-0.2521872E-03) number of electron 184.0000013 magnetization augmentation part 6.1713250 magnetization Broyden mixing: rms(total) = 0.10795E-01 rms(broyden)= 0.10779E-01 rms(prec ) = 0.15433E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2865 3.7931 2.4745 1.4952 1.2969 1.0009 1.0009 1.0476 1.0476 0.6362 0.6362 0.4096 0.5996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.29452183 -Hartree energ DENC = -20529.72927267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50105677 PAW double counting = 18924.88650921 -18780.49398194 entropy T*S EENTRO = 0.03854113 eigenvalues EBANDS = -2151.38581175 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.64673184 eV energy without entropy = -382.68527297 energy(sigma->0) = -382.65957888 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1202313E-01 (-0.2160531E-03) number of electron 184.0000013 magnetization augmentation part 6.1706956 magnetization Broyden mixing: rms(total) = 0.10432E-01 rms(broyden)= 0.10410E-01 rms(prec ) = 0.12860E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3463 4.3924 2.4569 2.2182 1.0131 1.0131 1.1191 1.1191 0.9332 0.9332 0.6434 0.6434 0.4098 0.6071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.29452183 -Hartree energ DENC = -20537.52255096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.54537631 PAW double counting = 18914.02520200 -18769.63070092 entropy T*S EENTRO = 0.03817144 eigenvalues EBANDS = -2143.65048027 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.65875497 eV energy without entropy = -382.69692642 energy(sigma->0) = -382.67147879 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.7813776E-02 (-0.1458008E-03) number of electron 184.0000013 magnetization augmentation part 6.1712621 magnetization Broyden mixing: rms(total) = 0.98690E-02 rms(broyden)= 0.98360E-02 rms(prec ) = 0.11405E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4112 5.2782 2.4604 2.4604 1.0494 1.0494 1.1489 1.1489 1.1474 0.9073 0.9073 0.6382 0.6382 0.4103 0.5123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.29452183 -Hartree energ DENC = -20541.76832999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56254689 PAW double counting = 18910.26087141 -18765.86549783 entropy T*S EENTRO = 0.03883488 eigenvalues EBANDS = -2139.43122153 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.66656875 eV energy without entropy = -382.70540363 energy(sigma->0) = -382.67951371 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6892812E-02 (-0.9268879E-04) number of electron 184.0000013 magnetization augmentation part 6.1713047 magnetization Broyden mixing: rms(total) = 0.59147E-02 rms(broyden)= 0.58979E-02 rms(prec ) = 0.67645E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4414 5.9017 2.5442 2.5442 1.2660 1.2660 1.1206 1.1206 1.1131 0.9123 0.8025 0.8025 0.6395 0.6395 0.4102 0.5374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.29452183 -Hartree energ DENC = -20544.35112862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56663625 PAW double counting = 18910.81639201 -18766.41982623 entropy T*S EENTRO = 0.03833455 eigenvalues EBANDS = -2136.86009694 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.67346156 eV energy without entropy = -382.71179611 energy(sigma->0) = -382.68623975 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.4292645E-02 (-0.3546801E-04) number of electron 184.0000013 magnetization augmentation part 6.1708670 magnetization Broyden mixing: rms(total) = 0.47473E-02 rms(broyden)= 0.47254E-02 rms(prec ) = 0.54202E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4610 6.3427 2.9179 2.4516 1.3080 1.3080 1.1966 1.0231 1.0231 0.9895 0.9895 0.6407 0.6407 0.7950 0.7950 0.4102 0.5441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.29452183 -Hartree energ DENC = -20545.32675551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56562229 PAW double counting = 18913.92211155 -18769.52552731 entropy T*S EENTRO = 0.03827898 eigenvalues EBANDS = -2135.88771164 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.67775421 eV energy without entropy = -382.71603319 energy(sigma->0) = -382.69051387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.3253733E-02 (-0.1476457E-04) number of electron 184.0000013 magnetization augmentation part 6.1710056 magnetization Broyden mixing: rms(total) = 0.21232E-02 rms(broyden)= 0.21166E-02 rms(prec ) = 0.26743E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5163 6.9596 3.1578 2.3457 1.5555 1.3500 1.3500 1.0655 1.0655 1.1158 1.1158 0.6406 0.6406 0.8121 0.8121 0.8327 0.4102 0.5484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.29452183 -Hartree energ DENC = -20545.84090536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.55941194 PAW double counting = 18916.93600674 -18772.53910675 entropy T*S EENTRO = 0.03842554 eigenvalues EBANDS = -2135.37106748 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.68100794 eV energy without entropy = -382.71943348 energy(sigma->0) = -382.69381646 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3613441E-02 (-0.2001672E-04) number of electron 184.0000013 magnetization augmentation part 6.1710151 magnetization Broyden mixing: rms(total) = 0.14399E-02 rms(broyden)= 0.14372E-02 rms(prec ) = 0.17764E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5710 7.4476 3.6161 2.3552 2.3552 1.1763 1.1763 1.0465 1.0465 1.1825 1.1825 0.6408 0.6408 0.8602 0.8602 0.8660 0.8660 0.4102 0.5486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.29452183 -Hartree energ DENC = -20546.28053769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.55360144 PAW double counting = 18920.16842473 -18775.77059168 entropy T*S EENTRO = 0.03839778 eigenvalues EBANDS = -2134.93014338 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.68462138 eV energy without entropy = -382.72301916 energy(sigma->0) = -382.69742064 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1848662E-02 (-0.8930334E-05) number of electron 184.0000013 magnetization augmentation part 6.1708550 magnetization Broyden mixing: rms(total) = 0.11916E-02 rms(broyden)= 0.11898E-02 rms(prec ) = 0.13788E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6055 7.6559 3.9259 2.4072 2.4072 1.6028 1.3870 1.1263 1.1263 1.0927 1.0927 0.6406 0.6406 0.9579 0.9080 0.9080 0.8336 0.8336 0.4102 0.5476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.29452183 -Hartree energ DENC = -20546.43676569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.55039460 PAW double counting = 18921.70970297 -18777.31197397 entropy T*S EENTRO = 0.03832490 eigenvalues EBANDS = -2134.77238028 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.68647004 eV energy without entropy = -382.72479495 energy(sigma->0) = -382.69924501 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1003196E-02 (-0.4552527E-05) number of electron 184.0000013 magnetization augmentation part 6.1707667 magnetization Broyden mixing: rms(total) = 0.15045E-02 rms(broyden)= 0.15019E-02 rms(prec ) = 0.16751E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6203 7.8310 4.4223 2.5323 2.5323 1.5936 1.0843 1.0843 1.2869 1.2869 1.0774 1.0774 0.6407 0.6407 0.9491 0.9491 0.8174 0.8174 0.8237 0.4102 0.5481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.29452183 -Hartree energ DENC = -20546.49364299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.54856106 PAW double counting = 18920.68641498 -18776.28880664 entropy T*S EENTRO = 0.03829314 eigenvalues EBANDS = -2134.71452022 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.68747324 eV energy without entropy = -382.72576638 energy(sigma->0) = -382.70023762 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4025605E-03 (-0.1093035E-05) number of electron 184.0000013 magnetization augmentation part 6.1707880 magnetization Broyden mixing: rms(total) = 0.42712E-03 rms(broyden)= 0.42196E-03 rms(prec ) = 0.51160E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6793 8.1786 4.8829 2.6732 2.6732 1.7246 1.7246 1.1606 1.1606 1.0946 1.0946 0.6407 0.6407 1.1158 1.1158 1.0538 0.8562 0.8562 0.8306 0.8306 0.4102 0.5482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.29452183 -Hartree energ DENC = -20546.53224185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.54802625 PAW double counting = 18920.68682974 -18776.28925343 entropy T*S EENTRO = 0.03835162 eigenvalues EBANDS = -2134.67581555 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.68787580 eV energy without entropy = -382.72622742 energy(sigma->0) = -382.70065967 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.3127099E-03 (-0.2589184E-05) number of electron 184.0000013 magnetization augmentation part 6.1708824 magnetization Broyden mixing: rms(total) = 0.77476E-03 rms(broyden)= 0.77322E-03 rms(prec ) = 0.84179E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6522 8.3063 5.1754 2.6368 2.6368 1.8073 1.8073 1.1030 1.1030 1.0911 1.0911 0.6407 0.6407 1.1106 1.0294 1.0294 0.8636 0.8636 0.8568 0.8568 0.4102 0.5482 0.7402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.29452183 -Hartree energ DENC = -20546.57732617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.54773488 PAW double counting = 18919.94947367 -18775.55188047 entropy T*S EENTRO = 0.03837948 eigenvalues EBANDS = -2134.63079733 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.68818851 eV energy without entropy = -382.72656799 energy(sigma->0) = -382.70098167 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.4391665E-04 (-0.1639558E-06) number of electron 184.0000013 magnetization augmentation part 6.1708567 magnetization Broyden mixing: rms(total) = 0.38676E-03 rms(broyden)= 0.38618E-03 rms(prec ) = 0.42447E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6543 8.4304 5.1787 2.7154 2.5995 2.0062 2.0062 1.0857 1.0857 1.0250 1.0250 1.0428 1.0428 0.6407 0.6407 1.0944 1.0944 0.8516 0.8516 0.9334 0.8707 0.8707 0.4102 0.5482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.29452183 -Hartree energ DENC = -20546.58197159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.54779273 PAW double counting = 18920.02643323 -18775.62897003 entropy T*S EENTRO = 0.03835847 eigenvalues EBANDS = -2134.62610267 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.68823243 eV energy without entropy = -382.72659090 energy(sigma->0) = -382.70101858 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.6101293E-04 (-0.4063645E-06) number of electron 184.0000013 magnetization augmentation part 6.1708144 magnetization Broyden mixing: rms(total) = 0.16171E-03 rms(broyden)= 0.16083E-03 rms(prec ) = 0.19933E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6788 8.5123 5.6907 2.9793 2.5322 2.1598 2.1598 1.0310 1.0310 1.0708 1.0708 1.1025 1.1025 0.6407 0.6407 1.1564 1.1564 0.8764 0.8764 0.9534 0.8834 0.8530 0.8530 0.4102 0.5482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.29452183 -Hartree energ DENC = -20546.59552224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.54785982 PAW double counting = 18919.93439514 -18775.53696048 entropy T*S EENTRO = 0.03834879 eigenvalues EBANDS = -2134.61264189 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.68829344 eV energy without entropy = -382.72664223 energy(sigma->0) = -382.70107637 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.6823800E-04 (-0.1393711E-06) number of electron 184.0000013 magnetization augmentation part 6.1708141 magnetization Broyden mixing: rms(total) = 0.11471E-03 rms(broyden)= 0.11466E-03 rms(prec ) = 0.13907E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7037 8.7232 5.8782 3.4873 2.3866 2.3866 1.7662 1.7662 1.0354 1.0354 1.0625 1.0625 1.1075 1.1075 0.6407 0.6407 1.1486 0.4102 1.0350 1.0350 0.8632 0.8632 0.8720 0.8720 0.8594 0.5482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.29452183 -Hartree energ DENC = -20546.60377959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.54783332 PAW double counting = 18919.76337934 -18775.36593712 entropy T*S EENTRO = 0.03834939 eigenvalues EBANDS = -2134.60443445 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.68836168 eV energy without entropy = -382.72671106 energy(sigma->0) = -382.70114481 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3868704E-04 (-0.1144795E-06) number of electron 184.0000013 magnetization augmentation part 6.1708244 magnetization Broyden mixing: rms(total) = 0.70924E-04 rms(broyden)= 0.70887E-04 rms(prec ) = 0.86467E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7432 8.7296 6.3606 3.8432 2.5299 2.5299 2.0608 2.0608 1.0189 1.0189 1.0796 1.0796 1.1065 1.1065 1.1905 1.1905 0.6407 0.6407 0.4102 0.8971 0.8971 0.8403 0.8403 0.9541 0.8741 0.8741 0.5482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.29452183 -Hartree energ DENC = -20546.61357911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.54792148 PAW double counting = 18919.71502738 -18775.31755174 entropy T*S EENTRO = 0.03835009 eigenvalues EBANDS = -2134.59479589 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.68840036 eV energy without entropy = -382.72675046 energy(sigma->0) = -382.70118373 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2087248E-04 (-0.6440808E-07) number of electron 184.0000013 magnetization augmentation part 6.1708258 magnetization Broyden mixing: rms(total) = 0.73517E-04 rms(broyden)= 0.73328E-04 rms(prec ) = 0.84608E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7702 8.8149 6.7330 4.3843 2.7127 2.5034 1.8908 1.8908 1.0422 1.0422 1.4176 1.2671 1.2671 1.0660 1.0660 1.1066 1.1066 0.6407 0.6407 0.4102 0.9722 0.9722 0.8514 0.8514 0.8692 0.8692 0.8579 0.5482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.29452183 -Hartree energ DENC = -20546.61788330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.54793861 PAW double counting = 18919.81790728 -18775.42044091 entropy T*S EENTRO = 0.03835445 eigenvalues EBANDS = -2134.59052479 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.68842124 eV energy without entropy = -382.72677569 energy(sigma->0) = -382.70120605 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.9121912E-05 (-0.4161806E-07) number of electron 184.0000013 magnetization augmentation part 6.1708258 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.29452183 -Hartree energ DENC = -20546.62087308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.54794871 PAW double counting = 18919.84403930 -18775.44659419 entropy T*S EENTRO = 0.03834859 eigenvalues EBANDS = -2134.58752712 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.68843036 eV energy without entropy = -382.72677895 energy(sigma->0) = -382.70121322 -------------------------------------------------------------------------------------------------------- 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 -57.5402 2 -57.3622 3 -57.9375 4 -57.6675 5 -57.6063 6 -58.0336 7 -92.9689 8 -93.4860 9 -93.0854 10 -92.7917 11 -92.7294 12 -93.2403 13 -93.5742 14 -93.1430 15 -92.7111 16 -93.0367 17 -79.2934 18 -79.6367 19 -80.4093 20 -80.2287 21 -79.5398 22 -79.8588 23 -80.4941 24 -80.3180 25 -71.9030 26 -72.1926 27 -72.2252 28 -71.9615 29 -72.4186 30 -72.2570 31 -41.6660 32 -41.5591 33 -43.2673 34 -41.1868 35 -41.1329 36 -41.2595 37 -41.7249 38 -41.7577 39 -41.6841 40 -44.7147 41 -44.6484 42 -39.7306 43 -39.8328 44 -39.5856 45 -39.7775 46 -39.7739 47 -39.8717 48 -42.8063 49 -42.9603 50 -42.8145 51 -42.9638 52 -41.7802 53 -41.7117 54 -43.6157 55 -41.4561 56 -41.3492 57 -41.4542 58 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-5.8542 2.00000 89 -5.6356 2.00162 90 -5.3443 2.06712 91 -5.2978 2.01884 92 -5.2580 1.91241 93 -0.8502 -0.00000 94 -0.7493 -0.00000 95 -0.3756 -0.00000 96 -0.3298 -0.00000 97 -0.1972 -0.00000 98 -0.1026 -0.00000 99 -0.0405 -0.00000 100 -0.0203 -0.00000 101 0.1592 -0.00000 102 0.2383 0.00000 103 0.2777 0.00000 104 0.3501 0.00000 105 0.3733 0.00000 106 0.4003 0.00000 107 0.5111 0.00000 108 0.5251 0.00000 109 0.5488 0.00000 110 0.6076 0.00000 111 0.6291 0.00000 112 0.6623 0.00000 113 0.6762 0.00000 114 0.7091 0.00000 115 0.7523 0.00000 116 0.7696 0.00000 117 0.8099 0.00000 118 0.8233 0.00000 119 0.8355 0.00000 120 0.8547 0.00000 121 0.9029 0.00000 122 0.9270 0.00000 123 0.9334 0.00000 124 1.0488 0.00000 125 1.0626 0.00000 126 1.0789 0.00000 127 1.0881 0.00000 128 1.1158 0.00000 129 1.1629 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 10.177 13.533 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.533 17.994 0.002 0.004 -0.002 -0.006 -0.013 0.005 0.001 0.002 -4.314 0.001 -0.003 8.442 -0.003 0.005 0.003 0.004 0.001 -4.311 0.001 -0.003 8.437 -0.002 -0.001 -0.002 -0.003 0.001 -4.308 0.005 -0.002 8.430 -0.004 -0.006 8.442 -0.003 0.005 -18.654 0.005 -0.009 -0.010 -0.013 -0.003 8.437 -0.002 0.005 -18.645 0.003 0.004 0.005 0.005 -0.002 8.430 -0.009 0.003 -18.632 total augmentation occupancy for first ion, spin component: 1 7.244 -3.068 0.098 0.202 -0.036 0.015 0.031 -0.006 -3.068 1.327 -0.075 -0.158 0.038 -0.008 -0.017 0.004 0.098 -0.075 1.589 -0.001 -0.006 0.137 -0.003 0.005 0.202 -0.158 -0.001 1.584 -0.002 -0.003 0.131 -0.002 -0.036 0.038 -0.006 -0.002 1.601 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.001 0.001 0.031 -0.017 -0.003 0.131 -0.002 -0.001 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 5007.95332 3855.74296 5327.58557 616.70665 -443.58017 1369.68217 Hartree 7001.06779 5969.94844 7575.60770 525.60943 -379.57955 1320.02080 E(xc) -724.20071 -724.46320 -724.22298 0.27619 -0.34470 -0.10361 Local -14000.78976-11807.18665-14872.70449 -1137.12337 803.12975 -2691.30735 n-local -66.80287 -64.73534 -66.18857 -0.28167 0.66363 -1.44816 augment 11.02760 10.12443 10.18783 -0.30129 1.39780 -0.05377 Kinetic 2749.32301 2744.48821 2723.26045 -6.67871 20.38658 4.46155 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.6588812 -3.3184048 -13.7117443 -1.7927694 2.0733382 1.2516310 in kB -1.7194712 -0.5907414 -2.4409607 -0.3191483 0.3690950 0.2228150 external PRESSURE = -1.5837244 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 ----------------------------------------------------------------------------------------------- 0.970E+02 -.314E+02 -.107E+03 -.958E+02 0.301E+02 0.103E+03 -.133E+01 0.140E+01 0.321E+01 -.862E-04 -.104E-04 0.455E-04 0.550E+02 0.183E+03 0.279E+02 -.546E+02 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-.271E+02 -.679E+02 -.550E+02 0.299E+02 0.853E+02 0.587E+02 -.150E+01 -.102E+02 -.206E+01 0.125E-04 0.320E-05 -.492E-04 -.806E+02 0.651E+02 -.445E+02 0.931E+02 -.750E+02 0.472E+02 -.768E+01 0.624E+01 -.162E+01 0.168E-04 -.171E-04 -.618E-04 -.679E+02 0.134E+02 0.624E+02 0.711E+02 -.125E+02 -.654E+02 -.446E+01 -.118E+01 0.411E+01 -.180E-03 -.198E-04 0.189E-03 -.357E+02 0.828E+02 -.310E+02 0.375E+02 -.876E+02 0.347E+02 -.200E+01 0.521E+01 -.395E+01 -.746E-04 0.233E-03 -.132E-03 ----------------------------------------------------------------------------------------------- 0.432E+02 -.555E+02 -.294E+02 -.426E-12 -.227E-12 0.497E-12 -.432E+02 0.555E+02 0.294E+02 0.163E-02 -.309E-02 -.514E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.23387 10.56432 4.71198 -0.131642 0.048390 -0.077954 7.78833 7.95597 3.97819 0.037279 0.107495 0.029722 3.88100 9.14166 3.22797 0.031926 -0.026491 0.001596 19.58047 12.75782 7.48154 -0.139951 -0.136596 -0.007147 16.68174 11.59382 7.50626 -0.078013 0.192417 -0.112650 18.08072 15.49369 7.47691 -0.019288 0.052288 0.002662 7.84568 9.82133 4.08352 -0.118874 -0.066708 -0.243821 4.82995 10.73639 3.49621 0.040301 -0.118873 0.028961 10.59181 10.81816 5.22641 -0.295312 -0.524633 -0.183639 13.26551 9.51840 5.22412 0.000663 -0.071417 0.302760 11.01928 8.45270 7.09978 0.069463 0.432193 -0.318450 18.39075 11.47349 6.76308 0.125844 0.001110 0.024314 19.50721 14.48755 6.80678 -0.086228 -0.057240 -0.103792 19.29910 8.42097 6.71364 0.046737 -0.171000 -0.378492 17.35660 6.39788 5.66407 -0.531963 0.239323 -0.483834 17.20948 7.31586 8.59430 0.415859 0.093787 0.010961 8.23130 10.48696 2.61701 -0.301731 0.093311 -0.147413 9.03063 10.22311 5.14240 0.799598 0.325921 0.304778 5.56329 11.25255 2.08277 -0.008800 0.050189 -0.090499 3.76941 11.95408 3.89871 -0.159398 0.066439 0.082174 18.32331 11.64305 5.11768 -0.094902 -0.181381 0.120271 18.98568 9.97345 7.12443 -0.084682 0.323497 0.072609 19.37580 14.27529 5.14705 -0.093286 -0.341193 0.310219 20.93167 15.31157 7.03771 0.154646 0.564773 0.479465 11.62942 9.54461 5.84771 0.034318 0.067824 -0.032810 10.15466 9.22631 8.36696 -0.542518 0.031640 -0.046902 13.93029 11.11724 5.32505 0.025389 -0.141961 -0.345746 17.93514 7.37663 6.96891 0.162999 0.367531 0.955587 18.30763 7.71521 9.91847 -6.603477 -3.785959 -3.471008 18.37858 5.15422 5.10480 1.901294 -0.637814 -1.047527 5.88369 9.99139 5.58724 -0.001791 0.009784 0.020131 6.46854 11.58405 5.07005 0.006703 -0.049096 -0.000638 7.45685 10.88463 2.15073 0.249680 -0.125301 0.143084 7.63378 7.50309 4.96701 -0.017696 -0.041549 0.045395 8.73964 7.57509 3.57868 0.016338 -0.003683 -0.008868 6.98682 7.61794 3.31063 -0.094378 -0.066168 -0.074508 3.08516 9.26575 2.47598 0.028406 -0.003496 0.023575 3.41522 8.78647 4.16218 0.008221 0.012979 -0.034470 4.55639 8.34516 2.87488 -0.047714 0.033248 0.011802 5.00966 11.71530 1.43165 0.039043 -0.040467 0.062721 2.91523 11.71031 4.29173 0.111607 0.017131 -0.047729 11.08580 11.21320 3.86728 -0.064969 -0.016110 0.159424 10.55742 11.98377 6.14205 -0.032291 0.111844 0.074743 13.99613 8.46300 6.02972 -0.132437 0.187952 -0.176802 13.32099 9.16425 3.77422 0.023860 0.022994 0.006407 10.08149 7.48593 6.48695 -0.117287 -0.147806 -0.041136 12.20268 7.78729 7.67630 0.183840 -0.144014 0.105832 9.19348 9.54949 8.20416 0.389801 -0.119509 0.072504 10.63050 9.82841 9.02943 0.054447 0.094195 0.091924 14.61809 11.41341 4.62440 -0.191275 -0.050876 0.277528 14.08868 11.56626 6.22345 0.026422 0.012386 -0.043180 19.46503 12.78898 8.57868 -0.028797 0.006533 -0.001501 20.59759 12.37720 7.29520 0.089515 -0.009194 -0.041564 18.68875 12.48826 4.79348 0.078827 0.171894 -0.071653 16.69439 11.40115 8.58526 0.003861 0.003901 0.143741 16.01284 10.85513 7.04064 0.047068 -0.030200 -0.009303 16.24166 12.59675 7.33878 0.100903 -0.171715 0.046749 18.05610 16.50209 7.03250 0.003574 -0.030681 0.027095 18.14197 15.60426 8.57156 -0.010703 0.008061 -0.020381 17.12051 15.00881 7.24628 -0.015648 -0.000796 0.012411 19.61794 15.01529 4.58232 0.108794 0.327481 -0.253931 20.94342 16.02152 7.71742 -0.011589 -0.475048 -0.456178 19.65055 8.32109 5.25402 -0.026234 0.006962 0.145645 20.47615 8.01007 7.52728 0.014295 -0.015404 0.063898 16.09893 5.75539 6.14297 -0.020812 0.031173 0.054709 17.10576 7.25830 4.44942 0.046364 -0.144811 0.257033 16.08760 8.29248 8.66145 0.007784 0.054801 0.119772 16.68930 5.92576 8.74580 0.062802 0.021127 0.132961 18.44689 8.58759 10.08923 1.288378 7.167349 1.580100 19.01652 7.15452 10.06127 4.829190 -3.600674 1.142984 19.15662 5.36494 4.40967 -1.306776 -0.244703 1.100056 18.68726 4.37801 5.71072 -0.255576 0.432641 -0.274783 ----------------------------------------------------------------------------------- total drift: 0.030854 -0.059055 0.018353 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -382.6884303592 eV energy without entropy= -382.7267789483 energy(sigma->0) = -382.70121322 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.491 0.013 2.176 2 0.672 1.507 0.017 2.197 3 0.671 1.502 0.017 2.190 4 0.671 1.492 0.013 2.177 5 0.672 1.505 0.017 2.194 6 0.672 1.504 0.017 2.193 7 0.668 0.966 0.339 1.973 8 0.672 0.959 0.319 1.950 9 0.676 0.948 0.254 1.879 10 0.677 0.973 0.233 1.883 11 0.681 0.986 0.236 1.903 12 0.665 0.955 0.331 1.951 13 0.673 0.962 0.320 1.955 14 0.673 0.968 0.278 1.919 15 0.679 0.993 0.250 1.922 16 0.678 0.960 0.216 1.854 17 1.244 2.944 0.010 4.199 18 1.236 2.968 0.005 4.209 19 1.241 2.953 0.010 4.204 20 1.245 2.945 0.010 4.200 21 1.244 2.951 0.010 4.205 22 1.234 2.979 0.005 4.217 23 1.241 2.957 0.010 4.209 24 1.245 2.938 0.010 4.193 25 0.973 2.185 0.006 3.164 26 0.962 2.236 0.014 3.212 27 0.962 2.231 0.013 3.206 28 0.974 2.197 0.006 3.177 29 0.975 2.352 0.020 3.346 30 0.964 2.211 0.013 3.188 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 33 0.146 0.006 0.000 0.152 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.163 0.002 0.000 0.165 37 0.161 0.002 0.000 0.163 38 0.161 0.002 0.000 0.163 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.154 0.006 0.000 0.160 42 0.150 0.001 0.000 0.151 43 0.153 0.001 0.000 0.154 44 0.149 0.001 0.000 0.150 45 0.151 0.001 0.000 0.152 46 0.153 0.001 0.000 0.154 47 0.153 0.001 0.000 0.154 48 0.158 0.004 0.000 0.162 49 0.162 0.004 0.000 0.166 50 0.158 0.004 0.000 0.162 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.159 0.002 0.000 0.161 54 0.149 0.006 0.000 0.156 55 0.163 0.002 0.000 0.165 56 0.161 0.002 0.000 0.163 57 0.161 0.002 0.000 0.163 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.164 61 0.157 0.006 0.000 0.163 62 0.151 0.005 0.000 0.157 63 0.151 0.001 0.000 0.151 64 0.153 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.149 0.001 0.000 0.150 67 0.152 0.001 0.000 0.153 68 0.151 0.001 0.000 0.152 69 0.199 0.007 0.000 0.206 70 0.193 0.006 0.000 0.200 71 0.150 0.003 0.000 0.153 72 0.158 0.004 0.000 0.162 -------------------------------------------------- tot 33.15 55.83 3.02 92.00 total amount of memory used by VASP MPI-rank0 563001. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7969. 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): 680.497 User time (sec): 612.415 System time (sec): 68.082 Elapsed time (sec): 681.129 Maximum memory used (kb): 1303092. Average memory used (kb): N/A Minor page faults: 373847 Major page faults: 0 Voluntary context switches: 11390