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 00:28:53 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.360 0.551 0.414- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.356 0.440 0.559- 36 1.10 35 1.10 34 1.10 7 1.87 3 0.453 0.482 0.395- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.631 0.641 0.349- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.599 0.547 0.502- 56 1.10 55 1.10 57 1.10 12 1.87 6 0.643 0.747 0.503- 60 1.10 59 1.10 58 1.10 13 1.87 7 0.337 0.525 0.524- 18 1.65 17 1.66 2 1.87 1 1.88 8 0.422 0.562 0.409- 20 1.66 19 1.68 1 1.86 3 1.87 9 0.231 0.527 0.559- 43 1.49 42 1.50 18 1.64 25 1.74 10 0.189 0.441 0.700- 45 1.49 44 1.49 27 1.73 25 1.75 11 0.212 0.382 0.518- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.588 0.579 0.387- 22 1.64 21 1.67 5 1.87 4 1.88 13 0.625 0.730 0.386- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.582 0.454 0.247- 64 1.49 63 1.49 22 1.64 28 1.73 15 0.551 0.319 0.313- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.649 0.350 0.315- 67 1.49 68 1.49 29 1.72 28 1.76 17 0.350 0.582 0.600- 33 0.98 7 1.66 18 0.282 0.523 0.517- 9 1.64 7 1.65 19 0.435 0.597 0.508- 40 0.97 8 1.68 20 0.435 0.614 0.326- 41 0.98 8 1.66 21 0.537 0.614 0.381- 54 0.99 12 1.67 22 0.588 0.514 0.320- 12 1.64 14 1.64 23 0.570 0.744 0.374- 61 0.97 13 1.68 24 0.653 0.779 0.316- 62 0.97 13 1.66 25 0.212 0.450 0.593- 9 1.74 10 1.75 11 1.76 26 0.206 0.403 0.407- 48 1.02 49 1.02 11 1.72 27 0.139 0.480 0.720- 50 1.02 51 1.02 10 1.73 28 0.595 0.376 0.290- 14 1.73 16 1.76 15 1.76 29 0.690 0.397 0.264- 69 1.02 70 1.02 16 1.72 30 0.527 0.276 0.226- 72 1.02 71 1.02 15 1.72 31 0.350 0.516 0.361- 1 1.10 32 0.344 0.600 0.397- 1 1.10 33 0.380 0.600 0.591- 17 0.98 34 0.347 0.401 0.510- 2 1.10 35 0.340 0.426 0.623- 2 1.10 36 0.392 0.438 0.569- 2 1.10 37 0.489 0.492 0.391- 3 1.10 38 0.443 0.458 0.332- 3 1.10 39 0.447 0.446 0.449- 3 1.10 40 0.465 0.612 0.514- 19 0.97 41 0.467 0.616 0.315- 20 0.98 42 0.230 0.572 0.639- 9 1.50 43 0.202 0.556 0.487- 9 1.49 44 0.182 0.368 0.715- 10 1.49 45 0.221 0.470 0.766- 10 1.49 46 0.255 0.345 0.524- 11 1.49 47 0.175 0.337 0.544- 11 1.49 48 0.233 0.418 0.371- 26 1.02 49 0.178 0.426 0.385- 26 1.02 50 0.138 0.530 0.735- 27 1.02 51 0.111 0.466 0.687- 27 1.02 52 0.664 0.623 0.368- 4 1.10 53 0.630 0.642 0.276- 4 1.10 54 0.540 0.663 0.376- 21 0.99 55 0.631 0.520 0.504- 5 1.10 56 0.573 0.511 0.522- 5 1.10 57 0.600 0.587 0.551- 5 1.10 58 0.638 0.800 0.521- 6 1.10 59 0.679 0.735 0.512- 6 1.10 60 0.624 0.716 0.551- 6 1.10 61 0.560 0.790 0.371- 23 0.97 62 0.671 0.815 0.341- 24 0.97 63 0.534 0.452 0.218- 14 1.49 64 0.611 0.470 0.169- 14 1.49 65 0.571 0.269 0.374- 15 1.49 66 0.514 0.357 0.356- 15 1.49 67 0.658 0.356 0.412- 16 1.49 68 0.653 0.279 0.287- 16 1.49 69 0.703 0.437 0.294- 29 1.02 70 0.693 0.400 0.196- 29 1.02 71 0.505 0.300 0.185- 30 1.02 72 0.544 0.241 0.192- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.360027510 0.551462730 0.413630130 0.355661460 0.439600580 0.559058090 0.452898730 0.482003430 0.394612410 0.630811980 0.641148090 0.349314870 0.598763200 0.546726720 0.501604180 0.643338070 0.746722650 0.502988220 0.336637670 0.524814070 0.524395730 0.421662910 0.562309660 0.409308220 0.231258480 0.527423970 0.558641510 0.189175440 0.441224280 0.700159930 0.212149370 0.381907740 0.517740690 0.587739710 0.578716920 0.386787370 0.625136940 0.729711860 0.385836110 0.582087200 0.453927630 0.246573290 0.550976600 0.319487730 0.313352070 0.649198840 0.350374150 0.315002130 0.349875290 0.581586260 0.600333290 0.281787370 0.522997320 0.517316000 0.434595140 0.597271380 0.508176130 0.434673770 0.613694000 0.326141070 0.537449370 0.614416270 0.381250680 0.588456440 0.514151900 0.319577160 0.570325020 0.744496590 0.374286500 0.653001210 0.779000520 0.315998310 0.211655540 0.449508490 0.592822020 0.206121090 0.403141520 0.407367060 0.138743680 0.480218560 0.720397420 0.594572170 0.375706910 0.289652160 0.690238610 0.396575810 0.263820990 0.527012940 0.276245240 0.226258930 0.349994040 0.515723450 0.361365540 0.344392830 0.599789420 0.396657750 0.379724870 0.599978340 0.590758090 0.346917060 0.401034800 0.509704490 0.339916150 0.425809210 0.622740910 0.391979570 0.438389270 0.569021290 0.488953500 0.491659620 0.391485590 0.443293360 0.457755900 0.331616120 0.446729940 0.446464980 0.449138190 0.465339470 0.611839240 0.514346890 0.466661790 0.616309300 0.314931210 0.229610170 0.571810770 0.638863060 0.202458490 0.555745820 0.486953360 0.182480310 0.368098590 0.714519700 0.220718540 0.470393860 0.766297910 0.255469660 0.345263960 0.523529500 0.174595420 0.337123030 0.544324760 0.233110230 0.417660220 0.371240810 0.178097590 0.426397600 0.385103360 0.137969180 0.529821070 0.735397190 0.110709790 0.466477890 0.686843430 0.664203690 0.622862600 0.368099610 0.630072630 0.641994500 0.275693890 0.539774220 0.663471600 0.376427110 0.630880320 0.520182440 0.504355460 0.572661500 0.511204510 0.521973790 0.599681870 0.587267050 0.551215210 0.638073030 0.799506990 0.521209680 0.678933650 0.735336830 0.512404890 0.624350940 0.716190590 0.550782880 0.559897710 0.790355170 0.371433410 0.670855560 0.814750510 0.341089850 0.534452990 0.451877410 0.217981390 0.611319260 0.469885450 0.169192740 0.570942030 0.268705340 0.374367530 0.514216390 0.357384740 0.356459130 0.658443100 0.356480170 0.412488210 0.652957930 0.278973250 0.286860010 0.703466830 0.437397830 0.294166480 0.693191770 0.399542830 0.196446800 0.504899220 0.299586350 0.185317970 0.544493940 0.240860800 0.192343780 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) 0.36002751 0.55146273 0.41363013 0.35566146 0.43960058 0.55905809 0.45289873 0.48200343 0.39461241 0.63081198 0.64114809 0.34931487 0.59876320 0.54672672 0.50160418 0.64333807 0.74672265 0.50298822 0.33663767 0.52481407 0.52439573 0.42166291 0.56230966 0.40930822 0.23125848 0.52742397 0.55864151 0.18917544 0.44122428 0.70015993 0.21214937 0.38190774 0.51774069 0.58773971 0.57871692 0.38678737 0.62513694 0.72971186 0.38583611 0.58208720 0.45392763 0.24657329 0.55097660 0.31948773 0.31335207 0.64919884 0.35037415 0.31500213 0.34987529 0.58158626 0.60033329 0.28178737 0.52299732 0.51731600 0.43459514 0.59727138 0.50817613 0.43467377 0.61369400 0.32614107 0.53744937 0.61441627 0.38125068 0.58845644 0.51415190 0.31957716 0.57032502 0.74449659 0.37428650 0.65300121 0.77900052 0.31599831 0.21165554 0.44950849 0.59282202 0.20612109 0.40314152 0.40736706 0.13874368 0.48021856 0.72039742 0.59457217 0.37570691 0.28965216 0.69023861 0.39657581 0.26382099 0.52701294 0.27624524 0.22625893 0.34999404 0.51572345 0.36136554 0.34439283 0.59978942 0.39665775 0.37972487 0.59997834 0.59075809 0.34691706 0.40103480 0.50970449 0.33991615 0.42580921 0.62274091 0.39197957 0.43838927 0.56902129 0.48895350 0.49165962 0.39148559 0.44329336 0.45775590 0.33161612 0.44672994 0.44646498 0.44913819 0.46533947 0.61183924 0.51434689 0.46666179 0.61630930 0.31493121 0.22961017 0.57181077 0.63886306 0.20245849 0.55574582 0.48695336 0.18248031 0.36809859 0.71451970 0.22071854 0.47039386 0.76629791 0.25546966 0.34526396 0.52352950 0.17459542 0.33712303 0.54432476 0.23311023 0.41766022 0.37124081 0.17809759 0.42639760 0.38510336 0.13796918 0.52982107 0.73539719 0.11070979 0.46647789 0.68684343 0.66420369 0.62286260 0.36809961 0.63007263 0.64199450 0.27569389 0.53977422 0.66347160 0.37642711 0.63088032 0.52018244 0.50435546 0.57266150 0.51120451 0.52197379 0.59968187 0.58726705 0.55121521 0.63807303 0.79950699 0.52120968 0.67893365 0.73533683 0.51240489 0.62435094 0.71619059 0.55078288 0.55989771 0.79035517 0.37143341 0.67085556 0.81475051 0.34108985 0.53445299 0.45187741 0.21798139 0.61131926 0.46988545 0.16919274 0.57094203 0.26870534 0.37436753 0.51421639 0.35738474 0.35645913 0.65844310 0.35648017 0.41248821 0.65295793 0.27897325 0.28686001 0.70346683 0.43739783 0.29416648 0.69319177 0.39954283 0.19644680 0.50489922 0.29958635 0.18531797 0.54449394 0.24086080 0.19234378 position of ions in cartesian coordinates (Angst): 10.80082530 11.02925460 6.20445195 10.66984380 8.79201160 8.38587135 13.58696190 9.64006860 5.91918615 18.92435940 12.82296180 5.23972305 17.96289600 10.93453440 7.52406270 19.30014210 14.93445300 7.54482330 10.09913010 10.49628140 7.86593595 12.64988730 11.24619320 6.13962330 6.93775440 10.54847940 8.37962265 5.67526320 8.82448560 10.50239895 6.36448110 7.63815480 7.76611035 17.63219130 11.57433840 5.80181055 18.75410820 14.59423720 5.78754165 17.46261600 9.07855260 3.69859935 16.52929800 6.38975460 4.70028105 19.47596520 7.00748300 4.72503195 10.49625870 11.63172520 9.00499935 8.45362110 10.45994640 7.75974000 13.03785420 11.94542760 7.62264195 13.04021310 12.27388000 4.89211605 16.12348110 12.28832540 5.71876020 17.65369320 10.28303800 4.79365740 17.10975060 14.88993180 5.61429750 19.59003630 15.58001040 4.73997465 6.34966620 8.99016980 8.89233030 6.18363270 8.06283040 6.11050590 4.16231040 9.60437120 10.80596130 17.83716510 7.51413820 4.34478240 20.70715830 7.93151620 3.95731485 15.81038820 5.52490480 3.39388395 10.49982120 10.31446900 5.42048310 10.33178490 11.99578840 5.94986625 11.39174610 11.99956680 8.86137135 10.40751180 8.02069600 7.64556735 10.19748450 8.51618420 9.34111365 11.75938710 8.76778540 8.53531935 14.66860500 9.83319240 5.87228385 13.29880080 9.15511800 4.97424180 13.40189820 8.92929960 6.73707285 13.96018410 12.23678480 7.71520335 13.99985370 12.32618600 4.72396815 6.88830510 11.43621540 9.58294590 6.07375470 11.11491640 7.30430040 5.47440930 7.36197180 10.71779550 6.62155620 9.40787720 11.49446865 7.66408980 6.90527920 7.85294250 5.23786260 6.74246060 8.16487140 6.99330690 8.35320440 5.56861215 5.34292770 8.52795200 5.77655040 4.13907540 10.59642140 11.03095785 3.32129370 9.32955780 10.30265145 19.92611070 12.45725200 5.52149415 18.90217890 12.83989000 4.13540835 16.19322660 13.26943200 5.64640665 18.92640960 10.40364880 7.56533190 17.17984500 10.22409020 7.82960685 17.99045610 11.74534100 8.26822815 19.14219090 15.99013980 7.81814520 20.36800950 14.70673660 7.68607335 18.73052820 14.32381180 8.26174320 16.79693130 15.80710340 5.57150115 20.12566680 16.29501020 5.11634775 16.03358970 9.03754820 3.26972085 18.33957780 9.39770900 2.53789110 17.12826090 5.37410680 5.61551295 15.42649170 7.14769480 5.34688695 19.75329300 7.12960340 6.18732315 19.58873790 5.57946500 4.30290015 21.10400490 8.74795660 4.41249720 20.79575310 7.99085660 2.94670200 15.14697660 5.99172700 2.77976955 16.33481820 4.81721600 2.88515670 -------------------------------------------------------------------------------------------------------- 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 1508454. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7976. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2383 Maximum index for augmentation-charges 4255 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 322 total energy-change (2. order) : 0.1509799E+04 (-0.4352169E+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 = 15584.70167527 -Hartree energ DENC = -21102.90549341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84833316 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00154461 eigenvalues EBANDS = -1041.69359982 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1509.79932278 eV energy without entropy = 1509.80086739 energy(sigma->0) = 1509.79983765 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.1255413E+04 (-0.1178419E+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 = 15584.70167527 -Hartree energ DENC = -21102.90549341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84833316 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03411140 eigenvalues EBANDS = -2297.14227614 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 254.38630247 eV energy without entropy = 254.35219107 energy(sigma->0) = 254.37493200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.6087750E+03 (-0.6047134E+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 = 15584.70167527 -Hartree energ DENC = -21102.90549341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84833316 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01870967 eigenvalues EBANDS = -2905.90186270 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -354.38868582 eV energy without entropy = -354.40739549 energy(sigma->0) = -354.39492238 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7882446E+02 (-0.7849658E+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 = 15584.70167527 -Hartree energ DENC = -21102.90549341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84833316 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03338183 eigenvalues EBANDS = -2984.74099028 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.21314123 eV energy without entropy = -433.24652307 energy(sigma->0) = -433.22426851 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.1860175E+01 (-0.1857058E+01) number of electron 183.9999931 magnetization augmentation part 8.2882292 magnetization Broyden mixing: rms(total) = 0.42602E+01 rms(broyden)= 0.42576E+01 rms(prec ) = 0.44198E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.70167527 -Hartree energ DENC = -21102.90549341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84833316 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03363217 eigenvalues EBANDS = -2986.60141533 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.07331596 eV energy without entropy = -435.10694812 energy(sigma->0) = -435.08452668 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4587022E+02 (-0.1489549E+02) number of electron 183.9999948 magnetization augmentation part 6.4043353 magnetization Broyden mixing: rms(total) = 0.20811E+01 rms(broyden)= 0.20804E+01 rms(prec ) = 0.21187E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1517 1.1517 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.70167527 -Hartree energ DENC = -21528.90309272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.16306074 PAW double counting = 10126.41573604 -9980.92155276 entropy T*S EENTRO = 0.04259579 eigenvalues EBANDS = -2534.94322430 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.20309634 eV energy without entropy = -389.24569213 energy(sigma->0) = -389.21729494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3455550E+01 (-0.1250453E+01) number of electron 183.9999951 magnetization augmentation part 6.1088718 magnetization Broyden mixing: rms(total) = 0.10372E+01 rms(broyden)= 0.10370E+01 rms(prec ) = 0.10619E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2904 1.2904 1.2904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.70167527 -Hartree energ DENC = -21668.87374327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.36998742 PAW double counting = 15045.70917588 -14900.94681996 entropy T*S EENTRO = 0.04652344 eigenvalues EBANDS = -2398.99605112 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.74754674 eV energy without entropy = -385.79407018 energy(sigma->0) = -385.76305455 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.1418605E+01 (-0.2011578E+00) number of electron 183.9999949 magnetization augmentation part 6.2051665 magnetization Broyden mixing: rms(total) = 0.42823E+00 rms(broyden)= 0.42814E+00 rms(prec ) = 0.44830E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4731 2.2660 1.0766 1.0766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.70167527 -Hartree energ DENC = -21740.59678021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.33255725 PAW double counting = 17256.74442675 -17112.20180904 entropy T*S EENTRO = 0.05246929 eigenvalues EBANDS = -2329.60318625 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.32894134 eV energy without entropy = -384.38141063 energy(sigma->0) = -384.34643111 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5233471E+00 (-0.2090819E+00) number of electron 183.9999950 magnetization augmentation part 6.1776190 magnetization Broyden mixing: rms(total) = 0.11876E+00 rms(broyden)= 0.11857E+00 rms(prec ) = 0.13698E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3121 2.3254 1.0614 1.0614 0.8001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.70167527 -Hartree energ DENC = -21820.58522191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.47854857 PAW double counting = 18905.04556008 -18760.80551498 entropy T*S EENTRO = 0.01889061 eigenvalues EBANDS = -2252.90123744 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.80559420 eV energy without entropy = -383.82448481 energy(sigma->0) = -383.81189107 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.6770604E-01 (-0.1287956E-01) number of electron 183.9999951 magnetization augmentation part 6.1655074 magnetization Broyden mixing: rms(total) = 0.88631E-01 rms(broyden)= 0.88587E-01 rms(prec ) = 0.10483E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2872 2.2783 1.2539 0.9226 0.9905 0.9905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.70167527 -Hartree energ DENC = -21838.54650546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.02708669 PAW double counting = 19013.55399766 -18869.29513333 entropy T*S EENTRO = 0.02497285 eigenvalues EBANDS = -2235.44568743 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.73788816 eV energy without entropy = -383.76286100 energy(sigma->0) = -383.74621244 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.3041105E-01 (-0.1647138E-01) number of electron 183.9999951 magnetization augmentation part 6.1664998 magnetization Broyden mixing: rms(total) = 0.80293E-01 rms(broyden)= 0.80072E-01 rms(prec ) = 0.94671E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2049 2.1960 1.5894 1.0826 1.0826 0.7867 0.4924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.70167527 -Hartree energ DENC = -21852.82551886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.24714187 PAW double counting = 18996.57909436 -18852.25296285 entropy T*S EENTRO = 0.02951421 eigenvalues EBANDS = -2221.42812670 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70747710 eV energy without entropy = -383.73699131 energy(sigma->0) = -383.71731517 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.2027995E-01 (-0.9537044E-02) number of electron 183.9999951 magnetization augmentation part 6.1647857 magnetization Broyden mixing: rms(total) = 0.45249E-01 rms(broyden)= 0.44978E-01 rms(prec ) = 0.58863E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1981 2.1247 2.1247 1.1014 1.1014 0.7644 0.7644 0.4054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.70167527 -Hartree energ DENC = -21863.70840659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.44005823 PAW double counting = 18988.39436468 -18844.03282629 entropy T*S EENTRO = 0.03569084 eigenvalues EBANDS = -2210.75945889 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68719715 eV energy without entropy = -383.72288799 energy(sigma->0) = -383.69909410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1196621E-01 (-0.1181604E-02) number of electron 183.9999951 magnetization augmentation part 6.1633656 magnetization Broyden mixing: rms(total) = 0.33044E-01 rms(broyden)= 0.33011E-01 rms(prec ) = 0.46205E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3182 2.5251 2.5251 1.1736 1.1736 1.0738 0.8521 0.8521 0.3705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.70167527 -Hartree energ DENC = -21876.30899241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.66451503 PAW double counting = 18984.41057884 -18840.02120764 entropy T*S EENTRO = 0.03901096 eigenvalues EBANDS = -2198.40251659 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67523094 eV energy without entropy = -383.71424190 energy(sigma->0) = -383.68823459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.8288100E-02 (-0.1850473E-01) number of electron 183.9999949 magnetization augmentation part 6.1588484 magnetization Broyden mixing: rms(total) = 0.11295E+00 rms(broyden)= 0.11269E+00 rms(prec ) = 0.12587E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2042 2.5364 2.5364 1.1106 1.1106 1.0641 1.0641 0.7875 0.3932 0.2351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.70167527 -Hartree energ DENC = -21895.53368999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.95454668 PAW double counting = 18971.66282976 -18827.24223452 entropy T*S EENTRO = 0.04249810 eigenvalues EBANDS = -2179.51084993 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68351903 eV energy without entropy = -383.72601713 energy(sigma->0) = -383.69768507 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.1709854E-01 (-0.6825529E-02) number of electron 183.9999951 magnetization augmentation part 6.1580317 magnetization Broyden mixing: rms(total) = 0.32509E-01 rms(broyden)= 0.32208E-01 rms(prec ) = 0.38575E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2172 2.7698 2.7698 1.2432 1.2432 0.9903 0.9903 0.8998 0.5451 0.4055 0.3148 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.70167527 -Hartree energ DENC = -21897.99313720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.99102944 PAW double counting = 18967.41436069 -18822.99051678 entropy T*S EENTRO = 0.03955053 eigenvalues EBANDS = -2177.07108805 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66642050 eV energy without entropy = -383.70597103 energy(sigma->0) = -383.67960401 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.9201915E-02 (-0.7111619E-03) number of electron 183.9999950 magnetization augmentation part 6.1579764 magnetization Broyden mixing: rms(total) = 0.30926E-01 rms(broyden)= 0.30923E-01 rms(prec ) = 0.36300E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2420 3.3367 2.5160 1.2229 1.2229 1.0413 1.0413 1.0751 0.7713 0.7713 0.3882 0.2745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.70167527 -Hartree energ DENC = -21907.61561121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08441636 PAW double counting = 18947.18334812 -18802.74454461 entropy T*S EENTRO = 0.03993529 eigenvalues EBANDS = -2167.56654723 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67562241 eV energy without entropy = -383.71555770 energy(sigma->0) = -383.68893418 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.6011550E-02 (-0.2731081E-03) number of electron 183.9999951 magnetization augmentation part 6.1578369 magnetization Broyden mixing: rms(total) = 0.13551E-01 rms(broyden)= 0.13487E-01 rms(prec ) = 0.17384E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3091 3.6755 2.5054 1.5514 1.5514 1.1553 1.1553 0.9847 0.8883 0.8883 0.6855 0.3898 0.2777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.70167527 -Hartree energ DENC = -21913.40469073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14082195 PAW double counting = 18940.34121747 -18795.89797147 entropy T*S EENTRO = 0.04064450 eigenvalues EBANDS = -2161.84503656 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68163396 eV energy without entropy = -383.72227847 energy(sigma->0) = -383.69518213 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) :-0.1458825E-01 (-0.4230888E-03) number of electron 183.9999951 magnetization augmentation part 6.1582816 magnetization Broyden mixing: rms(total) = 0.18020E-01 rms(broyden)= 0.17996E-01 rms(prec ) = 0.20635E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4223 4.9390 2.3765 2.3432 1.5337 1.0273 1.0273 1.1439 1.1439 0.7647 0.7647 0.7610 0.3881 0.2772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.70167527 -Hartree energ DENC = -21920.53730693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16789524 PAW double counting = 18931.02397671 -18786.57549157 entropy T*S EENTRO = 0.04180445 eigenvalues EBANDS = -2154.76048099 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69622222 eV energy without entropy = -383.73802667 energy(sigma->0) = -383.71015704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.8019397E-02 (-0.3516235E-03) number of electron 183.9999951 magnetization augmentation part 6.1581399 magnetization Broyden mixing: rms(total) = 0.79654E-02 rms(broyden)= 0.78299E-02 rms(prec ) = 0.91207E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4166 5.3142 2.4834 2.4834 1.2545 1.2545 1.0851 1.0851 1.1546 0.7935 0.7935 0.7327 0.7327 0.3880 0.2771 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.70167527 -Hartree energ DENC = -21925.59951547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19871295 PAW double counting = 18928.96244204 -18784.51356073 entropy T*S EENTRO = 0.04387849 eigenvalues EBANDS = -2149.73957976 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70424161 eV energy without entropy = -383.74812010 energy(sigma->0) = -383.71886778 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.3939188E-02 (-0.7010650E-04) number of electron 183.9999951 magnetization augmentation part 6.1573824 magnetization Broyden mixing: rms(total) = 0.67202E-02 rms(broyden)= 0.67146E-02 rms(prec ) = 0.77008E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4158 5.5526 2.5255 2.5255 1.2747 1.2747 1.2189 1.0184 1.0184 1.0196 1.0196 0.7309 0.7309 0.6615 0.3881 0.2772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.70167527 -Hartree energ DENC = -21926.80393569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20270966 PAW double counting = 18930.52365972 -18786.07610467 entropy T*S EENTRO = 0.04436798 eigenvalues EBANDS = -2148.54225867 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70818080 eV energy without entropy = -383.75254878 energy(sigma->0) = -383.72297013 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.4227429E-02 (-0.2232592E-04) number of electron 183.9999951 magnetization augmentation part 6.1573777 magnetization Broyden mixing: rms(total) = 0.44183E-02 rms(broyden)= 0.44168E-02 rms(prec ) = 0.52538E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5121 6.5913 2.9456 2.4554 1.6322 1.6322 1.0556 1.0556 1.1630 0.8553 0.8553 0.9044 0.9044 0.7393 0.7393 0.3880 0.2771 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.70167527 -Hartree energ DENC = -21927.75686302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20094660 PAW double counting = 18934.09215946 -18789.64373281 entropy T*S EENTRO = 0.04501026 eigenvalues EBANDS = -2147.59330959 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71240823 eV energy without entropy = -383.75741849 energy(sigma->0) = -383.72741165 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.4049809E-02 (-0.2505733E-04) number of electron 183.9999951 magnetization augmentation part 6.1573690 magnetization Broyden mixing: rms(total) = 0.26097E-02 rms(broyden)= 0.26031E-02 rms(prec ) = 0.32072E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5254 6.9261 3.1524 2.3868 1.7808 1.7808 1.0228 1.0228 1.1840 1.0179 1.0179 0.9141 0.9141 0.7362 0.7362 0.6738 0.3881 0.2771 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.70167527 -Hartree energ DENC = -21928.88112657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19737846 PAW double counting = 18935.77843921 -18791.32957698 entropy T*S EENTRO = 0.04614822 eigenvalues EBANDS = -2146.47110125 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71645804 eV energy without entropy = -383.76260626 energy(sigma->0) = -383.73184078 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) :-0.1667983E-02 (-0.2498253E-04) number of electron 183.9999951 magnetization augmentation part 6.1572122 magnetization Broyden mixing: rms(total) = 0.20796E-02 rms(broyden)= 0.20723E-02 rms(prec ) = 0.26325E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4560 6.9540 3.1772 2.3836 1.7567 1.7567 1.2217 1.0196 1.0196 1.0202 1.0202 0.9095 0.9095 0.7290 0.7290 0.6628 0.3881 0.2772 0.2737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.70167527 -Hartree energ DENC = -21929.22351723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19521574 PAW double counting = 18936.17242322 -18791.72393862 entropy T*S EENTRO = 0.04720629 eigenvalues EBANDS = -2146.12889629 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71812602 eV energy without entropy = -383.76533231 energy(sigma->0) = -383.73386145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.3641690E-03 (-0.4727287E-05) number of electron 183.9999951 magnetization augmentation part 6.1571726 magnetization Broyden mixing: rms(total) = 0.21511E-02 rms(broyden)= 0.21500E-02 rms(prec ) = 0.27134E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4051 6.9460 3.1721 2.3908 1.7366 1.7366 1.2267 1.0084 1.0084 1.0246 1.0246 0.9091 0.9091 0.7251 0.7251 0.6640 0.3881 0.2771 0.4123 0.4123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.70167527 -Hartree energ DENC = -21929.28651918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19429261 PAW double counting = 18936.18539135 -18791.73687227 entropy T*S EENTRO = 0.04757574 eigenvalues EBANDS = -2146.06573930 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71849019 eV energy without entropy = -383.76606593 energy(sigma->0) = -383.73434877 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) : 0.2936642E-05 (-0.2860784E-06) number of electron 183.9999951 magnetization augmentation part 6.1571726 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.70167527 -Hartree energ DENC = -21929.28615019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19429559 PAW double counting = 18936.18675019 -18791.73823230 entropy T*S EENTRO = 0.04757299 eigenvalues EBANDS = -2146.06610441 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71848726 eV energy without entropy = -383.76606025 energy(sigma->0) = -383.73434492 -------------------------------------------------------------------------------------------------------- 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 -57.2186 2 -57.2394 3 -57.3686 4 -57.9627 5 -57.8714 6 -58.2847 7 -92.8805 8 -92.9466 9 -93.1575 10 -92.9706 11 -92.9427 12 -93.5822 13 -93.8572 14 -93.3924 15 -93.0202 16 -93.1394 17 -79.1660 18 -79.7054 19 -79.8992 20 -79.5169 21 -80.0475 22 -80.1220 23 -80.8149 24 -80.5386 25 -72.1412 26 -72.3413 27 -72.4961 28 -72.1618 29 -72.6371 30 -72.3942 31 -41.3341 32 -41.2496 33 -43.2813 34 -41.0658 35 -41.0312 36 -41.0908 37 -41.1956 38 -41.1817 39 -41.1812 40 -44.2203 41 -43.7379 42 -39.9122 43 -39.8334 44 -39.9827 45 -39.9689 46 -39.8847 47 -39.9531 48 -43.0428 49 -43.0588 50 -43.1686 51 -43.1833 52 -42.0631 53 -41.9867 54 -43.9366 55 -41.6673 56 -41.6261 57 -41.7048 58 -42.0960 59 -42.0680 60 -42.0441 61 -45.1230 62 -44.9576 63 -40.1530 64 -40.1303 65 -40.1010 66 -40.0778 67 -40.0838 68 -40.0760 69 -43.3841 70 -43.3492 71 -43.1066 72 -43.1251 E-fermi : -5.3489 XC(G=0): -1.0923 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.3366 2.00000 2 -24.8036 2.00000 3 -24.5530 2.00000 4 -24.3992 2.00000 5 -24.0266 2.00000 6 -23.9660 2.00000 7 -23.7883 2.00000 8 -23.4180 2.00000 9 -20.8079 2.00000 10 -20.6643 2.00000 11 -20.5373 2.00000 12 -20.4832 2.00000 13 -19.7968 2.00000 14 -19.7063 2.00000 15 -17.5720 2.00000 16 -17.1005 2.00000 17 -16.7894 2.00000 18 -16.6968 2.00000 19 -16.3123 2.00000 20 -15.9886 2.00000 21 -14.1225 2.00000 22 -13.7298 2.00000 23 -13.5197 2.00000 24 -13.0054 2.00000 25 -12.9096 2.00000 26 -12.8788 2.00000 27 -12.7441 2.00000 28 -12.5799 2.00000 29 -12.2355 2.00000 30 -12.0358 2.00000 31 -11.7859 2.00000 32 -11.7460 2.00000 33 -11.6028 2.00000 34 -11.5326 2.00000 35 -11.4777 2.00000 36 -11.4594 2.00000 37 -10.8904 2.00000 38 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2.05029 91 -5.5286 2.02221 92 -5.4812 1.89158 93 -1.0416 -0.00000 94 -0.5796 -0.00000 95 -0.4342 -0.00000 96 -0.3562 -0.00000 97 -0.3238 -0.00000 98 -0.1984 -0.00000 99 -0.1130 -0.00000 100 0.1004 0.00000 101 0.1264 0.00000 102 0.1693 0.00000 103 0.2262 0.00000 104 0.2630 0.00000 105 0.3245 0.00000 106 0.3470 0.00000 107 0.4076 0.00000 108 0.4472 0.00000 109 0.4934 0.00000 110 0.5195 0.00000 111 0.5484 0.00000 112 0.5790 0.00000 113 0.5859 0.00000 114 0.6131 0.00000 115 0.6667 0.00000 116 0.6986 0.00000 117 0.7080 0.00000 118 0.7376 0.00000 119 0.7925 0.00000 120 0.8435 0.00000 121 0.8533 0.00000 122 0.8684 0.00000 123 0.9273 0.00000 124 0.9485 0.00000 125 0.9617 0.00000 126 0.9867 0.00000 127 0.9895 0.00000 128 1.0358 0.00000 129 1.0554 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 10.158 13.507 0.001 -0.003 -0.001 -0.002 0.010 0.005 13.507 17.959 0.001 -0.004 -0.002 -0.003 0.013 0.006 0.001 0.001 -4.297 -0.002 0.001 8.409 0.004 -0.002 -0.003 -0.004 -0.002 -4.293 -0.002 0.004 8.400 0.004 -0.001 -0.002 0.001 -0.002 -4.291 -0.002 0.004 8.398 -0.002 -0.003 8.409 0.004 -0.002 -18.589 -0.008 0.004 0.010 0.013 0.004 8.400 0.004 -0.008 -18.572 -0.007 0.005 0.006 -0.002 0.004 8.398 0.004 -0.007 -18.568 total augmentation occupancy for first ion, spin component: 1 7.269 -3.082 0.059 -0.177 -0.111 0.008 -0.027 -0.017 -3.082 1.332 -0.043 0.142 0.083 -0.004 0.015 0.009 0.059 -0.043 1.591 -0.002 0.001 0.139 0.005 -0.003 -0.177 0.142 -0.002 1.597 -0.007 0.005 0.129 0.003 -0.111 0.083 0.001 -0.007 1.597 -0.003 0.003 0.126 0.008 -0.004 0.139 0.005 -0.003 0.012 0.001 -0.000 -0.027 0.015 0.005 0.129 0.003 0.001 0.011 0.001 -0.017 0.009 -0.003 0.003 0.126 -0.000 0.001 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4829.50830 5208.02511 5547.15576 1999.16065 930.98976 -2156.55779 Hartree 6591.33641 7282.39388 8056.54564 1725.43750 759.95867 -1976.52252 E(xc) -723.04309 -723.77269 -724.94767 0.69727 0.41084 -0.19143 Local -13355.05398-14467.60077-15639.81995 -3697.61575 -1663.81547 4137.86266 n-local -64.95457 -63.15532 -66.68778 0.70698 0.53186 0.55872 augment 8.16275 9.82134 13.57265 -1.44926 -1.08960 -0.17792 Kinetic 2689.55950 2730.15776 2789.74175 -26.78981 -26.80385 -4.86819 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.7219431 -11.3679471 -11.6768621 0.1475792 0.1822106 0.1035272 in kB -2.0867368 -2.0237186 -2.0787115 0.0262720 0.0324371 0.0184299 external PRESSURE = -2.0630556 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 ----------------------------------------------------------------------------------------------- 0.110E+03 -.281E+02 0.113E+03 -.108E+03 0.274E+02 -.110E+03 -.147E+01 0.664E+00 -.306E+01 -.278E-02 -.189E-02 -.202E-01 -.569E+01 0.156E+03 -.733E+02 0.458E+01 -.153E+03 0.724E+02 0.108E+01 -.295E+01 0.891E+00 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0.285E+02 -.290E+01 -.576E+01 -.328E+01 -.679E-03 0.184E-02 0.154E-02 -.470E+02 0.537E+01 0.874E+02 0.477E+02 -.500E+01 -.946E+02 -.686E+00 -.368E+00 0.719E+01 -.213E-02 -.386E-03 -.341E-02 0.582E+02 -.434E+01 0.622E+02 -.629E+02 0.759E+01 -.665E+02 0.477E+01 -.325E+01 0.428E+01 0.319E-02 -.260E-02 0.206E-02 -.321E+02 0.784E+02 0.510E+02 0.358E+02 -.835E+02 -.546E+02 -.365E+01 0.508E+01 0.354E+01 -.393E-02 0.366E-02 0.237E-02 ----------------------------------------------------------------------------------------------- -.104E+03 -.618E+02 0.616E+01 0.142E-13 0.298E-12 -.995E-13 0.104E+03 0.619E+02 -.610E+01 -.239E+00 -.213E+00 -.746E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.80083 11.02925 6.20445 -0.016277 -0.016024 0.045818 10.66984 8.79201 8.38587 -0.042340 0.017109 -0.015746 13.58696 9.64007 5.91919 -0.027843 0.025098 0.015638 18.92436 12.82296 5.23972 -0.016957 0.035373 0.017234 17.96290 10.93453 7.52406 -0.011399 0.010628 0.017883 19.30014 14.93445 7.54482 -0.003123 0.008416 0.014626 10.09913 10.49628 7.86594 0.164472 0.012664 -0.015007 12.64989 11.24619 6.13962 -0.003869 -0.030252 -0.015348 6.93775 10.54848 8.37962 0.148866 0.128560 -0.057670 5.67526 8.82449 10.50240 0.026433 -0.034321 0.072561 6.36448 7.63815 7.76611 0.030194 -0.080286 0.003198 17.63219 11.57434 5.80181 -0.023178 -0.048954 -0.052211 18.75411 14.59424 5.78754 0.020813 -0.031943 -0.012160 17.46262 9.07855 3.69860 0.007650 -0.110437 0.022542 16.52930 6.38975 4.70028 -0.012024 -0.054803 -0.109545 19.47597 7.00748 4.72503 -0.052088 0.029898 -0.030610 10.49626 11.63173 9.00500 -0.039347 -0.014897 0.003752 8.45362 10.45995 7.75974 -0.219350 -0.008038 0.032238 13.03785 11.94543 7.62264 -0.004856 -0.003108 0.006427 13.04021 12.27388 4.89212 -0.002475 -0.007318 0.016681 16.12348 12.28833 5.71876 0.010268 0.014708 -0.002100 17.65369 10.28304 4.79366 -0.005743 0.083794 0.057945 17.10975 14.88993 5.61430 -0.018016 0.002281 0.002412 19.59004 15.58001 4.73997 -0.008527 0.006144 0.002951 6.34967 8.99017 8.89233 -0.019716 -0.038937 -0.003828 6.18363 8.06283 6.11051 -0.019399 0.020040 -0.010515 4.16231 9.60437 10.80596 -0.006986 0.002572 -0.014449 17.83717 7.51414 4.34478 0.039342 0.054432 -0.005940 20.70716 7.93152 3.95731 0.000047 0.002125 0.004779 15.81039 5.52490 3.39388 0.015848 0.033564 0.057072 10.49982 10.31447 5.42048 0.008431 -0.006821 -0.012650 10.33178 11.99579 5.94987 0.004313 0.006710 -0.005927 11.39175 11.99957 8.86137 0.022764 0.003058 -0.006985 10.40751 8.02070 7.64557 0.006161 -0.002444 0.006506 10.19748 8.51618 9.34111 0.002519 -0.009666 0.002591 11.75939 8.76779 8.53532 0.011459 -0.004277 0.003793 14.66861 9.83319 5.87228 0.016342 -0.012204 0.006740 13.29880 9.15512 4.97424 0.000894 -0.012938 -0.000551 13.40190 8.92930 6.73707 -0.002598 -0.007229 0.004871 13.96018 12.23678 7.71520 0.020043 -0.003908 0.004820 13.99985 12.32619 4.72397 0.019391 -0.018934 0.006479 6.88831 11.43622 9.58295 0.001328 -0.016007 -0.017426 6.07375 11.11492 7.30430 0.000131 -0.011017 0.003693 5.47441 7.36197 10.71780 0.007702 0.019780 -0.008974 6.62156 9.40788 11.49447 -0.003259 -0.000952 -0.015915 7.66409 6.90528 7.85294 -0.025176 0.019999 0.001439 5.23786 6.74246 8.16487 0.002315 0.023834 -0.003771 6.99331 8.35320 5.56861 0.009864 0.004206 -0.003887 5.34293 8.52795 5.77655 0.004070 0.004711 -0.003342 4.13908 10.59642 11.03096 0.003376 0.006753 0.002202 3.32129 9.32956 10.30265 0.003316 -0.000642 0.004883 19.92611 12.45725 5.52149 0.011689 -0.007551 0.003337 18.90218 12.83989 4.13541 -0.006609 -0.002617 -0.013284 16.19323 13.26943 5.64641 0.008620 0.005614 0.003664 18.92641 10.40365 7.56533 -0.003630 -0.000978 0.003516 17.17985 10.22409 7.82961 -0.006951 0.003802 -0.000523 17.99046 11.74534 8.26823 -0.007822 -0.002104 -0.007210 19.14219 15.99014 7.81815 0.001495 -0.008194 -0.002601 20.36801 14.70674 7.68607 -0.003465 -0.001775 -0.004199 18.73053 14.32381 8.26174 0.002105 0.001622 -0.005133 16.79693 15.80710 5.57150 -0.007474 0.002850 0.000396 20.12567 16.29501 5.11635 -0.006461 -0.004686 -0.003612 16.03359 9.03755 3.26972 -0.015136 0.002618 -0.012640 18.33958 9.39771 2.53789 0.011525 0.010869 -0.022210 17.12826 5.37411 5.61551 0.002525 -0.007561 0.014996 15.42649 7.14769 5.34689 -0.029284 0.013239 0.020353 19.75329 7.12960 6.18732 0.006084 0.004574 0.011337 19.58874 5.57946 4.30290 0.010900 -0.002170 0.000974 21.10400 8.74796 4.41250 0.005139 0.001941 -0.005394 20.79575 7.99086 2.94670 -0.001842 0.004195 0.003526 15.14698 5.99173 2.77977 -0.000472 -0.004508 0.000451 16.33482 4.81722 2.88516 0.005259 0.000719 -0.002963 ----------------------------------------------------------------------------------- total drift: -0.026286 -0.016133 -0.016483 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.7184872561 eV energy without entropy= -383.7660602488 energy(sigma->0) = -383.73434492 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.670 1.494 0.013 2.178 2 0.672 1.505 0.017 2.194 3 0.672 1.505 0.017 2.194 4 0.671 1.493 0.013 2.178 5 0.672 1.505 0.017 2.194 6 0.671 1.504 0.017 2.193 7 0.666 0.959 0.334 1.959 8 0.673 0.960 0.316 1.949 9 0.673 0.964 0.274 1.912 10 0.679 0.981 0.236 1.896 11 0.679 0.981 0.237 1.897 12 0.664 0.955 0.333 1.952 13 0.672 0.959 0.317 1.948 14 0.672 0.966 0.278 1.915 15 0.678 0.982 0.236 1.897 16 0.679 0.978 0.238 1.896 17 1.244 2.948 0.011 4.203 18 1.233 2.980 0.004 4.217 19 1.244 2.945 0.010 4.199 20 1.246 2.940 0.011 4.198 21 1.244 2.945 0.010 4.198 22 1.230 2.990 0.004 4.224 23 1.241 2.955 0.010 4.205 24 1.245 2.944 0.010 4.200 25 0.976 2.190 0.006 3.172 26 0.962 2.240 0.014 3.216 27 0.965 2.230 0.014 3.209 28 0.974 2.196 0.006 3.176 29 0.959 2.244 0.014 3.217 30 0.963 2.236 0.014 3.213 31 0.160 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.150 0.006 0.000 0.156 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.164 36 0.162 0.002 0.000 0.164 37 0.162 0.002 0.000 0.164 38 0.162 0.002 0.000 0.164 39 0.162 0.002 0.000 0.164 40 0.154 0.006 0.000 0.160 41 0.152 0.006 0.000 0.158 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.151 0.001 0.000 0.152 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.160 54 0.146 0.006 0.000 0.153 55 0.161 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.153 64 0.152 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 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.08 55.78 3.04 91.90 total amount of memory used by VASP MPI-rank0 1508454. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7976. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 259.692 User time (sec): 255.733 System time (sec): 3.959 Elapsed time (sec): 260.112 Maximum memory used (kb): 2813012. Average memory used (kb): N/A Minor page faults: 206982 Major page faults: 0 Voluntary context switches: 4462