vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 03:15:29 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 0.366 0.566 0.413- 31 1.10 32 1.11 8 1.86 7 1.87 2 0.361 0.454 0.558- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.457 0.495 0.394- 37 1.09 39 1.10 38 1.10 8 1.87 4 0.626 0.627 0.350- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.593 0.532 0.503- 57 1.10 56 1.10 55 1.10 12 1.87 6 0.638 0.732 0.504- 59 1.10 60 1.10 58 1.10 13 1.87 7 0.342 0.540 0.523- 17 1.66 18 1.66 2 1.87 1 1.87 8 0.427 0.576 0.408- 20 1.67 19 1.69 1 1.86 3 1.87 9 0.237 0.542 0.557- 43 1.49 42 1.49 18 1.63 25 1.75 10 0.195 0.456 0.699- 45 1.49 44 1.49 27 1.73 25 1.76 11 0.218 0.397 0.516- 46 1.49 47 1.49 26 1.72 25 1.76 12 0.583 0.565 0.388- 22 1.64 21 1.67 5 1.87 4 1.88 13 0.620 0.715 0.387- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.576 0.439 0.248- 64 1.49 63 1.49 22 1.64 28 1.73 15 0.545 0.305 0.314- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.643 0.336 0.316- 68 1.49 67 1.49 29 1.72 28 1.75 17 0.356 0.596 0.599- 33 0.98 7 1.66 18 0.287 0.538 0.516- 9 1.63 7 1.66 19 0.440 0.612 0.507- 40 0.97 8 1.69 20 0.439 0.628 0.325- 41 0.98 8 1.67 21 0.534 0.604 0.383- 54 0.99 12 1.67 22 0.583 0.500 0.321- 12 1.64 14 1.64 23 0.565 0.730 0.376- 61 0.97 13 1.68 24 0.647 0.765 0.317- 62 0.97 13 1.66 25 0.218 0.464 0.591- 9 1.75 10 1.76 11 1.76 26 0.212 0.418 0.406- 49 1.02 48 1.02 11 1.72 27 0.145 0.495 0.719- 50 1.02 51 1.02 10 1.73 28 0.589 0.361 0.291- 14 1.73 16 1.75 15 1.76 29 0.684 0.382 0.265- 70 1.01 69 1.02 16 1.72 30 0.521 0.262 0.227- 71 1.02 72 1.02 15 1.72 31 0.356 0.530 0.360- 1 1.10 32 0.350 0.615 0.395- 1 1.11 33 0.386 0.615 0.589- 17 0.98 34 0.353 0.416 0.509- 2 1.10 35 0.346 0.440 0.622- 2 1.10 36 0.398 0.453 0.568- 2 1.10 37 0.493 0.504 0.391- 3 1.09 38 0.448 0.471 0.331- 3 1.10 39 0.451 0.460 0.448- 3 1.10 40 0.471 0.625 0.513- 19 0.97 41 0.471 0.627 0.311- 20 0.98 42 0.235 0.587 0.638- 9 1.49 43 0.208 0.570 0.486- 9 1.49 44 0.188 0.383 0.713- 10 1.49 45 0.227 0.485 0.765- 10 1.49 46 0.261 0.360 0.522- 11 1.49 47 0.180 0.352 0.543- 11 1.49 48 0.239 0.432 0.370- 26 1.02 49 0.184 0.441 0.384- 26 1.02 50 0.144 0.545 0.734- 27 1.02 51 0.117 0.481 0.686- 27 1.02 52 0.659 0.609 0.369- 4 1.10 53 0.625 0.627 0.277- 4 1.10 54 0.538 0.653 0.379- 21 0.99 55 0.625 0.505 0.506- 5 1.10 56 0.567 0.497 0.523- 5 1.10 57 0.594 0.573 0.552- 5 1.10 58 0.632 0.785 0.522- 6 1.10 59 0.673 0.721 0.514- 6 1.10 60 0.619 0.701 0.552- 6 1.10 61 0.554 0.776 0.373- 23 0.97 62 0.665 0.800 0.342- 24 0.97 63 0.529 0.437 0.219- 14 1.49 64 0.605 0.455 0.170- 14 1.49 65 0.565 0.254 0.376- 15 1.49 66 0.508 0.343 0.358- 15 1.49 67 0.653 0.342 0.414- 16 1.49 68 0.647 0.264 0.288- 16 1.49 69 0.698 0.423 0.295- 29 1.02 70 0.687 0.385 0.198- 29 1.01 71 0.499 0.285 0.187- 30 1.02 72 0.539 0.226 0.194- 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) 0.365514110 0.566063130 0.412778310 0.361326930 0.454328710 0.557832440 0.457264100 0.495060590 0.393500560 0.625873110 0.626637040 0.350385340 0.593079970 0.532142020 0.502892680 0.637564090 0.732000870 0.504342840 0.342491760 0.539546320 0.523283350 0.427104600 0.576210660 0.408331070 0.237200990 0.542482640 0.557233170 0.195111950 0.455894510 0.698997630 0.218058080 0.396501650 0.516353970 0.582774440 0.564537100 0.387976720 0.619725470 0.715050780 0.387046820 0.576218300 0.439327210 0.248005540 0.545103110 0.304862500 0.314399750 0.643293450 0.335844510 0.316247160 0.355721720 0.596226860 0.599277940 0.287354930 0.538067310 0.516009920 0.440141110 0.611668950 0.507036180 0.439494930 0.628335750 0.325393650 0.533779030 0.603833530 0.382818790 0.582530050 0.500131210 0.320689200 0.564852990 0.730168840 0.375756120 0.647061240 0.764658780 0.316998430 0.217547970 0.464249490 0.591468730 0.211946040 0.417715620 0.405948450 0.144626610 0.494887060 0.719248150 0.588745510 0.361259390 0.291142760 0.684352200 0.381984360 0.264988470 0.521283170 0.261790370 0.227425650 0.355810740 0.530296320 0.360153350 0.350201320 0.614625570 0.395427120 0.385549830 0.614581950 0.589433140 0.352714540 0.415688340 0.508518430 0.345648600 0.440421270 0.621551730 0.397679160 0.453079490 0.567865180 0.493195080 0.504276100 0.390698610 0.447756780 0.470748320 0.330536220 0.450827170 0.459739800 0.448053450 0.471194420 0.624770140 0.513282580 0.471201900 0.627253720 0.311032670 0.235433300 0.586584690 0.637585370 0.208191010 0.570480510 0.485698610 0.188402770 0.382854980 0.713236580 0.226622850 0.485154920 0.764996790 0.261301640 0.359910440 0.522253210 0.180400800 0.352011500 0.543069980 0.238959730 0.432467560 0.370005620 0.183974800 0.441230790 0.383929510 0.143848630 0.544528300 0.734122860 0.116603440 0.481134380 0.685674040 0.659379390 0.608636660 0.368679940 0.624522650 0.627330020 0.276776110 0.537790170 0.652894390 0.378716520 0.625070490 0.505321250 0.506341500 0.566747210 0.496851790 0.522714210 0.593826080 0.572661330 0.552481380 0.632262420 0.784777380 0.522458530 0.673133920 0.720560160 0.513729440 0.618528210 0.701430010 0.552013900 0.553944510 0.775751650 0.372530940 0.665051970 0.800190550 0.342081740 0.528621530 0.437206660 0.219142150 0.605478380 0.455248870 0.170491220 0.565049940 0.254100290 0.375613980 0.508304110 0.342821070 0.357708810 0.652625230 0.341893390 0.413777220 0.647190110 0.264419910 0.288083780 0.697752600 0.422692370 0.295334650 0.687352180 0.384883980 0.197715920 0.498941390 0.284794650 0.186580770 0.538689390 0.226163040 0.193644070 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) 0.36551411 0.56606313 0.41277831 0.36132693 0.45432871 0.55783244 0.45726410 0.49506059 0.39350056 0.62587311 0.62663704 0.35038534 0.59307997 0.53214202 0.50289268 0.63756409 0.73200087 0.50434284 0.34249176 0.53954632 0.52328335 0.42710460 0.57621066 0.40833107 0.23720099 0.54248264 0.55723317 0.19511195 0.45589451 0.69899763 0.21805808 0.39650165 0.51635397 0.58277444 0.56453710 0.38797672 0.61972547 0.71505078 0.38704682 0.57621830 0.43932721 0.24800554 0.54510311 0.30486250 0.31439975 0.64329345 0.33584451 0.31624716 0.35572172 0.59622686 0.59927794 0.28735493 0.53806731 0.51600992 0.44014111 0.61166895 0.50703618 0.43949493 0.62833575 0.32539365 0.53377903 0.60383353 0.38281879 0.58253005 0.50013121 0.32068920 0.56485299 0.73016884 0.37575612 0.64706124 0.76465878 0.31699843 0.21754797 0.46424949 0.59146873 0.21194604 0.41771562 0.40594845 0.14462661 0.49488706 0.71924815 0.58874551 0.36125939 0.29114276 0.68435220 0.38198436 0.26498847 0.52128317 0.26179037 0.22742565 0.35581074 0.53029632 0.36015335 0.35020132 0.61462557 0.39542712 0.38554983 0.61458195 0.58943314 0.35271454 0.41568834 0.50851843 0.34564860 0.44042127 0.62155173 0.39767916 0.45307949 0.56786518 0.49319508 0.50427610 0.39069861 0.44775678 0.47074832 0.33053622 0.45082717 0.45973980 0.44805345 0.47119442 0.62477014 0.51328258 0.47120190 0.62725372 0.31103267 0.23543330 0.58658469 0.63758537 0.20819101 0.57048051 0.48569861 0.18840277 0.38285498 0.71323658 0.22662285 0.48515492 0.76499679 0.26130164 0.35991044 0.52225321 0.18040080 0.35201150 0.54306998 0.23895973 0.43246756 0.37000562 0.18397480 0.44123079 0.38392951 0.14384863 0.54452830 0.73412286 0.11660344 0.48113438 0.68567404 0.65937939 0.60863666 0.36867994 0.62452265 0.62733002 0.27677611 0.53779017 0.65289439 0.37871652 0.62507049 0.50532125 0.50634150 0.56674721 0.49685179 0.52271421 0.59382608 0.57266133 0.55248138 0.63226242 0.78477738 0.52245853 0.67313392 0.72056016 0.51372944 0.61852821 0.70143001 0.55201390 0.55394451 0.77575165 0.37253094 0.66505197 0.80019055 0.34208174 0.52862153 0.43720666 0.21914215 0.60547838 0.45524887 0.17049122 0.56504994 0.25410029 0.37561398 0.50830411 0.34282107 0.35770881 0.65262523 0.34189339 0.41377722 0.64719011 0.26441991 0.28808378 0.69775260 0.42269237 0.29533465 0.68735218 0.38488398 0.19771592 0.49894139 0.28479465 0.18658077 0.53868939 0.22616304 0.19364407 position of ions in cartesian coordinates (Angst): 10.96542330 11.32126260 6.19167465 10.83980790 9.08657420 8.36748660 13.71792300 9.90121180 5.90250840 18.77619330 12.53274080 5.25578010 17.79239910 10.64284040 7.54339020 19.12692270 14.64001740 7.56514260 10.27475280 10.79092640 7.84925025 12.81313800 11.52421320 6.12496605 7.11602970 10.84965280 8.35849755 5.85335850 9.11789020 10.48496445 6.54174240 7.93003300 7.74530955 17.48323320 11.29074200 5.81965080 18.59176410 14.30101560 5.80570230 17.28654900 8.78654420 3.72008310 16.35309330 6.09725000 4.71599625 19.29880350 6.71689020 4.74370740 10.67165160 11.92453720 8.98916910 8.62064790 10.76134620 7.74014880 13.20423330 12.23337900 7.60554270 13.18484790 12.56671500 4.88090475 16.01337090 12.07667060 5.74228185 17.47590150 10.00262420 4.81033800 16.94558970 14.60337680 5.63634180 19.41183720 15.29317560 4.75497645 6.52643910 9.28498980 8.87203095 6.35838120 8.35431240 6.08922675 4.33879830 9.89774120 10.78872225 17.66236530 7.22518780 4.36714140 20.53056600 7.63968720 3.97482705 15.63849510 5.23580740 3.41138475 10.67432220 10.60592640 5.40230025 10.50603960 12.29251140 5.93140680 11.56649490 12.29163900 8.84149710 10.58143620 8.31376680 7.62777645 10.36945800 8.80842540 9.32327595 11.93037480 9.06158980 8.51797770 14.79585240 10.08552200 5.86047915 13.43270340 9.41496640 4.95804330 13.52481510 9.19479600 6.72080175 14.13583260 12.49540280 7.69923870 14.13605700 12.54507440 4.66549005 7.06299900 11.73169380 9.56378055 6.24573030 11.40961020 7.28547915 5.65208310 7.65709960 10.69854870 6.79868550 9.70309840 11.47495185 7.83904920 7.19820880 7.83379815 5.41202400 7.04023000 8.14604970 7.16879190 8.64935120 5.55008430 5.51924400 8.82461580 5.75894265 4.31545890 10.89056600 11.01184290 3.49810320 9.62268760 10.28511060 19.78138170 12.17273320 5.53019910 18.73567950 12.54660040 4.15164165 16.13370510 13.05788780 5.68074780 18.75211470 10.10642500 7.59512250 17.00241630 9.93703580 7.84071315 17.81478240 11.45322660 8.28722070 18.96787260 15.69554760 7.83687795 20.19401760 14.41120320 7.70594160 18.55584630 14.02860020 8.28020850 16.61833530 15.51503300 5.58796410 19.95155910 16.00381100 5.13122610 15.85864590 8.74413320 3.28713225 18.16435140 9.10497740 2.55736830 16.95149820 5.08200580 5.63420970 15.24912330 6.85642140 5.36563215 19.57875690 6.83786780 6.20665830 19.41570330 5.28839820 4.32125670 20.93257800 8.45384740 4.43001975 20.62056540 7.69767960 2.96573880 14.96824170 5.69589300 2.79871155 16.16068170 4.52326080 2.90466105 -------------------------------------------------------------------------------------------------------- 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 1508467. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7989. 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 2392 Maximum index for augmentation-charges 4256 (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) : 0.1512199E+04 (-0.4353926E+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 = 16138.37692125 -Hartree energ DENC = -21655.12695923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.14711282 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04243801 eigenvalues EBANDS = -1041.09093681 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1512.19852822 eV energy without entropy = 1512.15609021 energy(sigma->0) = 1512.18438222 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.1258699E+04 (-0.1181602E+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 = 16138.37692125 -Hartree energ DENC = -21655.12695923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.14711282 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04292897 eigenvalues EBANDS = -2299.79031166 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 253.49964433 eV energy without entropy = 253.45671536 energy(sigma->0) = 253.48533467 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.6080046E+03 (-0.6042275E+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 = 16138.37692125 -Hartree energ DENC = -21655.12695923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.14711282 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02626375 eigenvalues EBANDS = -2907.77824951 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -354.50495874 eV energy without entropy = -354.53122250 energy(sigma->0) = -354.51371333 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.7852845E+02 (-0.7819334E+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 = 16138.37692125 -Hartree energ DENC = -21655.12695923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.14711282 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03344704 eigenvalues EBANDS = -2986.31388013 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.03340608 eV energy without entropy = -433.06685311 energy(sigma->0) = -433.04455509 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1867081E+01 (-0.1863582E+01) number of electron 184.0000027 magnetization augmentation part 8.2843497 magnetization Broyden mixing: rms(total) = 0.42583E+01 rms(broyden)= 0.42557E+01 rms(prec ) = 0.44176E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16138.37692125 -Hartree energ DENC = -21655.12695923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.14711282 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03380346 eigenvalues EBANDS = -2988.18131740 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.90048692 eV energy without entropy = -434.93429038 energy(sigma->0) = -434.91175474 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4577472E+02 (-0.1481886E+02) number of electron 184.0000025 magnetization augmentation part 6.4073559 magnetization Broyden mixing: rms(total) = 0.20798E+01 rms(broyden)= 0.20791E+01 rms(prec ) = 0.21175E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1540 1.1540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16138.37692125 -Hartree energ DENC = -22079.91245731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.39184119 PAW double counting = 10128.42313966 -9982.92489556 entropy T*S EENTRO = 0.04282496 eigenvalues EBANDS = -2537.76485001 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.12577023 eV energy without entropy = -389.16859519 energy(sigma->0) = -389.14004522 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3467817E+01 (-0.1259707E+01) number of electron 184.0000025 magnetization augmentation part 6.1092779 magnetization Broyden mixing: rms(total) = 0.10373E+01 rms(broyden)= 0.10370E+01 rms(prec ) = 0.10626E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2896 1.2896 1.2896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16138.37692125 -Hartree energ DENC = -22220.87538253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.61549076 PAW double counting = 15059.03945270 -14914.28600402 entropy T*S EENTRO = 0.05119782 eigenvalues EBANDS = -2400.82133511 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.65795354 eV energy without entropy = -385.70915136 energy(sigma->0) = -385.67501948 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1402895E+01 (-0.3054335E+00) number of electron 184.0000026 magnetization augmentation part 6.2089481 magnetization Broyden mixing: rms(total) = 0.42848E+00 rms(broyden)= 0.42842E+00 rms(prec ) = 0.44723E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4709 2.2668 1.0729 1.0729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16138.37692125 -Hartree energ DENC = -22291.22891520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.53276022 PAW double counting = 17256.54580270 -17112.00642698 entropy T*S EENTRO = 0.01994040 eigenvalues EBANDS = -2332.73684614 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.25505817 eV energy without entropy = -384.27499856 energy(sigma->0) = -384.26170497 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5757529E+00 (-0.6779739E-01) number of electron 184.0000025 magnetization augmentation part 6.1780554 magnetization Broyden mixing: rms(total) = 0.96278E-01 rms(broyden)= 0.96193E-01 rms(prec ) = 0.11619E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3782 2.2905 1.0098 1.0098 1.2027 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16138.37692125 -Hartree energ DENC = -22373.29160035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.72064712 PAW double counting = 18934.79656225 -18790.57133655 entropy T*S EENTRO = 0.02822895 eigenvalues EBANDS = -2253.98043350 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67930525 eV energy without entropy = -383.70753420 energy(sigma->0) = -383.68871490 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) : 0.5200841E-01 (-0.1752377E-01) number of electron 184.0000024 magnetization augmentation part 6.1660239 magnetization Broyden mixing: rms(total) = 0.86594E-01 rms(broyden)= 0.86432E-01 rms(prec ) = 0.10239E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2196 2.2831 1.2637 0.9618 0.9618 0.6278 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16138.37692125 -Hartree energ DENC = -22394.78340004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.29819760 PAW double counting = 19014.37143136 -18870.10449811 entropy T*S EENTRO = 0.02781708 eigenvalues EBANDS = -2233.05547158 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.62729684 eV energy without entropy = -383.65511392 energy(sigma->0) = -383.63656920 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.1614433E-01 (-0.1202075E-01) number of electron 184.0000025 magnetization augmentation part 6.1649833 magnetization Broyden mixing: rms(total) = 0.60170E-01 rms(broyden)= 0.60014E-01 rms(prec ) = 0.76271E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2456 2.1361 1.7785 1.1179 1.1179 0.8735 0.4498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16138.37692125 -Hartree energ DENC = -22401.96999543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.42343430 PAW double counting = 19013.81137767 -18869.51396439 entropy T*S EENTRO = 0.02719403 eigenvalues EBANDS = -2226.00782552 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61115251 eV energy without entropy = -383.63834654 energy(sigma->0) = -383.62021718 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.2666227E-01 (-0.1916669E-02) number of electron 184.0000025 magnetization augmentation part 6.1674741 magnetization Broyden mixing: rms(total) = 0.35308E-01 rms(broyden)= 0.35296E-01 rms(prec ) = 0.50335E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3590 2.5655 2.5655 1.0770 1.0770 0.9136 0.7979 0.5167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16138.37692125 -Hartree energ DENC = -22420.33930225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.71899867 PAW double counting = 18992.92728183 -18848.55860602 entropy T*S EENTRO = 0.02661105 eigenvalues EBANDS = -2207.97810036 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58449024 eV energy without entropy = -383.61110129 energy(sigma->0) = -383.59336059 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.1684152E-01 (-0.2722490E-02) number of electron 184.0000025 magnetization augmentation part 6.1639813 magnetization Broyden mixing: rms(total) = 0.21439E-01 rms(broyden)= 0.21371E-01 rms(prec ) = 0.31476E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3792 2.6775 2.6775 1.1511 1.1511 1.0476 1.0476 0.7452 0.5361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16138.37692125 -Hartree energ DENC = -22443.27995198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12307035 PAW double counting = 18982.49856384 -18838.08104520 entropy T*S EENTRO = 0.02538508 eigenvalues EBANDS = -2185.47229765 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.56764872 eV energy without entropy = -383.59303380 energy(sigma->0) = -383.57611041 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.8088747E-02 (-0.2131040E-02) number of electron 184.0000024 magnetization augmentation part 6.1576070 magnetization Broyden mixing: rms(total) = 0.17488E-01 rms(broyden)= 0.17457E-01 rms(prec ) = 0.23681E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3922 3.2936 2.5138 1.2407 1.2407 1.0134 1.0134 0.9420 0.7260 0.5462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16138.37692125 -Hartree energ DENC = -22456.57170620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29169067 PAW double counting = 18964.07892805 -18819.66135794 entropy T*S EENTRO = 0.02644985 eigenvalues EBANDS = -2172.35836873 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.57573747 eV energy without entropy = -383.60218731 energy(sigma->0) = -383.58455408 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6215317E-02 (-0.5594054E-03) number of electron 184.0000024 magnetization augmentation part 6.1593289 magnetization Broyden mixing: rms(total) = 0.11869E-01 rms(broyden)= 0.11859E-01 rms(prec ) = 0.16480E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4465 3.5858 2.4094 1.8924 1.0509 1.0509 1.1569 1.1569 0.9438 0.6627 0.5551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16138.37692125 -Hartree energ DENC = -22464.02054829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34559503 PAW double counting = 18945.35705771 -18800.92230318 entropy T*S EENTRO = 0.02573259 eigenvalues EBANDS = -2164.98611348 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58195278 eV energy without entropy = -383.60768537 energy(sigma->0) = -383.59053031 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1216977E-01 (-0.3226270E-03) number of electron 184.0000024 magnetization augmentation part 6.1589010 magnetization Broyden mixing: rms(total) = 0.69575E-02 rms(broyden)= 0.69468E-02 rms(prec ) = 0.10118E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5746 4.9633 2.4764 2.4764 1.0314 1.0314 1.0867 1.0867 1.0221 0.8619 0.7363 0.5475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16138.37692125 -Hartree energ DENC = -22471.44528231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40603814 PAW double counting = 18942.96983211 -18798.53593607 entropy T*S EENTRO = 0.02542834 eigenvalues EBANDS = -2157.63282960 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.59412255 eV energy without entropy = -383.61955089 energy(sigma->0) = -383.60259867 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.9099809E-02 (-0.1930335E-03) number of electron 184.0000024 magnetization augmentation part 6.1594991 magnetization Broyden mixing: rms(total) = 0.52374E-02 rms(broyden)= 0.52345E-02 rms(prec ) = 0.67337E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6216 5.6269 2.6501 2.4098 1.0845 1.0845 1.1320 1.1320 1.0121 1.0121 1.0704 0.6951 0.5494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16138.37692125 -Hartree energ DENC = -22476.89293914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42000745 PAW double counting = 18932.62530506 -18788.18494919 entropy T*S EENTRO = 0.02545567 eigenvalues EBANDS = -2152.21472906 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60322236 eV energy without entropy = -383.62867803 energy(sigma->0) = -383.61170759 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.7470799E-02 (-0.1244019E-03) number of electron 184.0000024 magnetization augmentation part 6.1592563 magnetization Broyden mixing: rms(total) = 0.36671E-02 rms(broyden)= 0.36618E-02 rms(prec ) = 0.46640E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6348 6.1071 2.8110 2.3859 1.4185 1.2022 1.2022 1.0478 1.0478 0.9551 0.9551 0.8672 0.5492 0.7035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16138.37692125 -Hartree energ DENC = -22478.62094073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41625367 PAW double counting = 18934.32685500 -18789.88532708 entropy T*S EENTRO = 0.02553615 eigenvalues EBANDS = -2150.49169702 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61069316 eV energy without entropy = -383.63622931 energy(sigma->0) = -383.61920521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.5477970E-02 (-0.2830189E-04) number of electron 184.0000024 magnetization augmentation part 6.1589742 magnetization Broyden mixing: rms(total) = 0.22702E-02 rms(broyden)= 0.22696E-02 rms(prec ) = 0.30514E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7013 6.6723 3.1451 2.2847 2.1566 1.0433 1.0433 1.2149 1.2149 1.0003 1.0003 0.5493 0.7010 0.8959 0.8959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16138.37692125 -Hartree energ DENC = -22479.30000634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40759704 PAW double counting = 18939.17042839 -18794.72857527 entropy T*S EENTRO = 0.02548871 eigenvalues EBANDS = -2149.80973050 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61617113 eV energy without entropy = -383.64165984 energy(sigma->0) = -383.62466737 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.4877047E-02 (-0.2989725E-04) number of electron 184.0000024 magnetization augmentation part 6.1589359 magnetization Broyden mixing: rms(total) = 0.12234E-02 rms(broyden)= 0.12228E-02 rms(prec ) = 0.17449E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7948 7.4810 3.8671 2.4480 2.4480 1.0514 1.0514 1.2179 1.1289 1.1289 1.0184 1.0184 0.5493 0.9077 0.9077 0.6975 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16138.37692125 -Hartree energ DENC = -22479.88240425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40038036 PAW double counting = 18943.86126593 -18799.41864079 entropy T*S EENTRO = 0.02549266 eigenvalues EBANDS = -2149.22576894 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.62104818 eV energy without entropy = -383.64654084 energy(sigma->0) = -383.62954573 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.2886278E-02 (-0.1866979E-04) number of electron 184.0000024 magnetization augmentation part 6.1588275 magnetization Broyden mixing: rms(total) = 0.83608E-03 rms(broyden)= 0.83574E-03 rms(prec ) = 0.10904E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8098 7.7768 4.0616 2.4923 2.4923 1.0492 1.0492 1.3594 1.3594 0.5493 1.0178 1.0178 1.0783 1.0783 0.6990 0.9628 0.9131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16138.37692125 -Hartree energ DENC = -22480.13166688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39553448 PAW double counting = 18945.63191858 -18801.18909145 entropy T*S EENTRO = 0.02546603 eigenvalues EBANDS = -2148.97472206 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.62393446 eV energy without entropy = -383.64940049 energy(sigma->0) = -383.63242313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1035426E-02 (-0.4859343E-05) number of electron 184.0000024 magnetization augmentation part 6.1588517 magnetization Broyden mixing: rms(total) = 0.49248E-03 rms(broyden)= 0.49195E-03 rms(prec ) = 0.67160E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8536 8.1295 4.6144 2.5872 2.5872 1.8112 1.0589 1.0589 1.3427 0.5493 1.0376 1.0376 1.0303 1.0303 1.1446 0.6995 0.8961 0.8961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16138.37692125 -Hartree energ DENC = -22480.16582577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39415014 PAW double counting = 18943.72906972 -18799.28609465 entropy T*S EENTRO = 0.02544863 eigenvalues EBANDS = -2148.94034480 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.62496988 eV energy without entropy = -383.65041851 energy(sigma->0) = -383.63345276 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5726603E-03 (-0.2024192E-05) number of electron 184.0000024 magnetization augmentation part 6.1588555 magnetization Broyden mixing: rms(total) = 0.32287E-03 rms(broyden)= 0.32274E-03 rms(prec ) = 0.43562E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8852 8.3433 4.9878 2.8449 2.5082 2.2313 1.0581 1.0581 1.2732 1.2732 1.1117 1.1117 0.5493 1.0230 1.0230 0.6989 0.9661 0.9361 0.9361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16138.37692125 -Hartree energ DENC = -22480.14755856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39282175 PAW double counting = 18943.09375763 -18798.65094241 entropy T*S EENTRO = 0.02544437 eigenvalues EBANDS = -2148.95769216 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.62554254 eV energy without entropy = -383.65098691 energy(sigma->0) = -383.63402400 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2569845E-03 (-0.9602030E-06) number of electron 184.0000024 magnetization augmentation part 6.1588401 magnetization Broyden mixing: rms(total) = 0.19014E-03 rms(broyden)= 0.18994E-03 rms(prec ) = 0.26360E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9090 8.4329 5.5419 3.0975 2.5220 2.2985 1.4241 1.4241 1.0571 1.0571 1.2265 1.1110 1.1110 1.0321 1.0321 0.5493 0.6992 0.8869 0.8841 0.8841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16138.37692125 -Hartree energ DENC = -22480.16858179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39341666 PAW double counting = 18942.86722561 -18798.42453730 entropy T*S EENTRO = 0.02544512 eigenvalues EBANDS = -2148.93739466 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.62579953 eV energy without entropy = -383.65124465 energy(sigma->0) = -383.63428123 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1392888E-03 (-0.6324103E-06) number of electron 184.0000024 magnetization augmentation part 6.1588234 magnetization Broyden mixing: rms(total) = 0.12378E-03 rms(broyden)= 0.12369E-03 rms(prec ) = 0.16631E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9393 8.6544 5.7679 3.3738 2.5161 2.1544 2.1544 1.0582 1.0582 1.3023 1.3023 1.1802 1.1802 0.5493 1.0418 1.0418 0.6990 0.9656 0.9656 0.9098 0.9098 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16138.37692125 -Hartree energ DENC = -22480.15651232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39323976 PAW double counting = 18942.94971398 -18798.50708444 entropy T*S EENTRO = 0.02544192 eigenvalues EBANDS = -2148.94936456 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.62593882 eV energy without entropy = -383.65138073 energy(sigma->0) = -383.63441945 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6641492E-04 (-0.2313052E-06) number of electron 184.0000024 magnetization augmentation part 6.1588352 magnetization Broyden mixing: rms(total) = 0.85991E-04 rms(broyden)= 0.85921E-04 rms(prec ) = 0.10867E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9869 8.6582 6.3918 3.9024 2.6035 2.6035 2.2090 1.0587 1.0587 1.3903 1.2361 1.2361 1.1939 1.1939 1.0372 1.0372 0.5493 0.6990 0.9287 0.9287 0.9037 0.9037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16138.37692125 -Hartree energ DENC = -22480.15616462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39303940 PAW double counting = 18943.03961204 -18798.59690435 entropy T*S EENTRO = 0.02544203 eigenvalues EBANDS = -2148.94965657 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.62600523 eV energy without entropy = -383.65144726 energy(sigma->0) = -383.63448591 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.3311777E-04 (-0.1540925E-06) number of electron 184.0000024 magnetization augmentation part 6.1588317 magnetization Broyden mixing: rms(total) = 0.68812E-04 rms(broyden)= 0.68765E-04 rms(prec ) = 0.79128E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9705 8.7581 6.5455 4.0823 2.5756 2.5756 2.2011 1.5838 1.2918 1.2918 1.0567 1.0567 0.5493 1.0666 1.0666 1.0464 1.0464 0.6990 1.0596 1.0596 0.9150 0.9113 0.9113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16138.37692125 -Hartree energ DENC = -22480.15698427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39320387 PAW double counting = 18943.15025205 -18798.70758382 entropy T*S EENTRO = 0.02544194 eigenvalues EBANDS = -2148.94899497 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.62603835 eV energy without entropy = -383.65148029 energy(sigma->0) = -383.63451900 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.7539174E-05 (-0.4685896E-07) number of electron 184.0000024 magnetization augmentation part 6.1588317 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16138.37692125 -Hartree energ DENC = -22480.15810575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39325673 PAW double counting = 18943.12016526 -18798.67750746 entropy T*S EENTRO = 0.02544104 eigenvalues EBANDS = -2148.94792255 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.62604589 eV energy without entropy = -383.65148693 energy(sigma->0) = -383.63452623 -------------------------------------------------------------------------------------------------------- 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 -57.1761 2 -57.2334 3 -57.3141 4 -58.0568 5 -57.9565 6 -58.3796 7 -92.8540 8 -92.9168 9 -92.9733 10 -92.7699 11 -92.7401 12 -93.6709 13 -93.9792 14 -93.5388 15 -93.1909 16 -93.2791 17 -79.1816 18 -79.6005 19 -79.8775 20 -79.4974 21 -80.0974 22 -80.2567 23 -80.9854 24 -80.6399 25 -71.8730 26 -72.1015 27 -72.2546 28 -72.3440 29 -72.7831 30 -72.6209 31 -41.2890 32 -41.1984 33 -43.2802 34 -41.0458 35 -41.0046 36 -41.0732 37 -41.1707 38 -41.1647 39 -41.1736 40 -44.1919 41 -43.7408 42 -39.7614 43 -39.6698 44 -39.8168 45 -39.8019 46 -39.7254 47 -39.7596 48 -42.8314 49 -42.8521 50 -42.9522 51 -42.9722 52 -42.1607 53 -42.0931 54 -43.9415 55 -41.7533 56 -41.7041 57 -41.7942 58 -42.1914 59 -42.1657 60 -42.1450 61 -45.2752 62 -45.0648 63 -40.2767 64 -40.2416 65 -40.2393 66 -40.2059 67 -40.2088 68 -40.2082 69 -43.5101 70 -43.4923 71 -43.3012 72 -43.3153 E-fermi : -5.1060 XC(G=0): -1.0284 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.5044 2.00000 2 -24.9355 2.00000 3 -24.6427 2.00000 4 -24.3760 2.00000 5 -24.1334 2.00000 6 -23.9124 2.00000 7 -23.7691 2.00000 8 -23.3916 2.00000 9 -20.9595 2.00000 10 -20.7374 2.00000 11 -20.4286 2.00000 12 -20.2584 2.00000 13 -19.9773 2.00000 14 -19.4392 2.00000 15 -17.6770 2.00000 16 -17.1922 2.00000 17 -16.8026 2.00000 18 -16.7752 2.00000 19 -16.2963 2.00000 20 -15.9663 2.00000 21 -14.2763 2.00000 22 -13.8794 2.00000 23 -13.4001 2.00000 24 -13.1620 2.00000 25 -13.0671 2.00000 26 -12.7406 2.00000 27 -12.6947 2.00000 28 -12.6551 2.00000 29 -12.1865 2.00000 30 -12.0883 2.00000 31 -11.9220 2.00000 32 -11.7305 2.00000 33 -11.6810 2.00000 34 -11.4373 2.00000 35 -11.3390 2.00000 36 -11.2448 2.00000 37 -11.0507 2.00000 38 -10.6391 2.00000 39 -10.4768 2.00000 40 -10.3235 2.00000 41 -10.2540 2.00000 42 -10.1398 2.00000 43 -9.9958 2.00000 44 -9.8571 2.00000 45 -9.8273 2.00000 46 -9.7344 2.00000 47 -9.6256 2.00000 48 -9.5878 2.00000 49 -9.5405 2.00000 50 -9.4986 2.00000 51 -9.3396 2.00000 52 -9.2508 2.00000 53 -9.1587 2.00000 54 -9.0769 2.00000 55 -8.9547 2.00000 56 -8.9341 2.00000 57 -8.9118 2.00000 58 -8.8633 2.00000 59 -8.6998 2.00000 60 -8.6171 2.00000 61 -8.4850 2.00000 62 -8.4531 2.00000 63 -8.3971 2.00000 64 -8.3845 2.00000 65 -8.3342 2.00000 66 -8.1634 2.00000 67 -7.9583 2.00000 68 -7.9291 2.00000 69 -7.7862 2.00000 70 -7.7365 2.00000 71 -7.6472 2.00000 72 -7.6026 2.00000 73 -7.4822 2.00000 74 -7.3455 2.00000 75 -7.3073 2.00000 76 -7.2769 2.00000 77 -7.2637 2.00000 78 -7.1256 2.00000 79 -7.0897 2.00000 80 -6.9085 2.00000 81 -6.6681 2.00000 82 -6.5203 2.00000 83 -6.5034 2.00000 84 -6.4503 2.00000 85 -6.4152 2.00000 86 -6.2793 2.00000 87 -6.0018 2.00000 88 -5.9116 2.00000 89 -5.7291 2.00010 90 -5.7030 2.00020 91 -5.3250 2.06478 92 -5.2505 1.93492 93 -1.1286 -0.00000 94 -0.6944 -0.00000 95 -0.4552 -0.00000 96 -0.4371 -0.00000 97 -0.2852 -0.00000 98 -0.2281 -0.00000 99 -0.0868 -0.00000 100 0.0387 -0.00000 101 0.0665 -0.00000 102 0.0902 -0.00000 103 0.1329 -0.00000 104 0.2580 0.00000 105 0.2981 0.00000 106 0.3448 0.00000 107 0.3848 0.00000 108 0.4624 0.00000 109 0.5060 0.00000 110 0.5281 0.00000 111 0.5531 0.00000 112 0.6221 0.00000 113 0.6279 0.00000 114 0.6982 0.00000 115 0.7013 0.00000 116 0.7318 0.00000 117 0.7634 0.00000 118 0.8135 0.00000 119 0.8476 0.00000 120 0.8754 0.00000 121 0.8925 0.00000 122 0.9159 0.00000 123 0.9535 0.00000 124 0.9652 0.00000 125 0.9844 0.00000 126 1.0176 0.00000 127 1.0451 0.00000 128 1.0638 0.00000 129 1.1010 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 10.155 13.503 0.001 -0.003 -0.001 -0.002 0.009 0.004 13.503 17.954 0.001 -0.004 -0.002 -0.002 0.012 0.006 0.001 0.001 -4.295 -0.002 0.001 8.404 0.004 -0.002 -0.003 -0.004 -0.002 -4.290 -0.002 0.004 8.396 0.003 -0.001 -0.002 0.001 -0.002 -4.288 -0.002 0.003 8.392 -0.002 -0.002 8.404 0.004 -0.002 -18.579 -0.008 0.004 0.009 0.012 0.004 8.396 0.003 -0.008 -18.564 -0.007 0.004 0.006 -0.002 0.003 8.392 0.004 -0.007 -18.557 total augmentation occupancy for first ion, spin component: 1 7.279 -3.087 0.055 -0.170 -0.096 0.008 -0.026 -0.015 -3.087 1.335 -0.040 0.138 0.074 -0.004 0.015 0.008 0.055 -0.040 1.591 -0.003 0.001 0.139 0.004 -0.003 -0.170 0.138 -0.003 1.599 -0.010 0.004 0.130 0.003 -0.096 0.074 0.001 -0.010 1.602 -0.003 0.003 0.126 0.008 -0.004 0.139 0.004 -0.003 0.012 0.001 -0.000 -0.026 0.015 0.004 0.130 0.003 0.001 0.011 0.000 -0.015 0.008 -0.003 0.003 0.126 -0.000 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 4685.31487 5598.23874 5854.81101 1741.48118 965.51282 -2188.26223 Hartree 6438.50646 7663.82949 8377.81477 1480.13676 793.33639 -2005.42670 E(xc) -723.14419 -723.89740 -725.14803 0.70919 0.41102 -0.19956 Local -13057.85438-15239.55045-16268.70592 -3196.44725 -1731.40623 4197.84777 n-local -65.60363 -62.68516 -66.44587 0.39827 0.43428 0.49015 augment 8.21602 9.78254 13.50404 -1.29160 -1.09542 -0.11561 Kinetic 2692.22334 2729.98236 2789.89101 -23.75652 -27.21689 -4.50521 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.5787518 -11.5371317 -11.5162485 1.2300279 -0.0240240 -0.1713877 in kB -1.7052065 -2.0538368 -2.0501191 0.2189692 -0.0042767 -0.0305104 external PRESSURE = -1.9363875 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 ----------------------------------------------------------------------------------------------- 0.117E+03 -.318E+02 0.113E+03 -.116E+03 0.312E+02 -.110E+03 -.140E+01 0.640E+00 -.306E+01 0.181E-04 0.190E-05 0.239E-04 0.339E+00 0.155E+03 -.762E+02 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0.364E-05 -.756E+02 -.482E+02 -.251E+02 0.785E+02 0.540E+02 0.284E+02 -.293E+01 -.574E+01 -.327E+01 -.841E-05 0.181E-05 0.112E-04 -.475E+02 0.593E+01 0.876E+02 0.482E+02 -.557E+01 -.949E+02 -.702E+00 -.362E+00 0.723E+01 -.228E-04 0.874E-05 -.675E-05 0.597E+02 -.415E+01 0.612E+02 -.645E+02 0.733E+01 -.655E+02 0.482E+01 -.320E+01 0.427E+01 0.303E-04 -.133E-04 0.110E-04 -.312E+02 0.782E+02 0.505E+02 0.348E+02 -.832E+02 -.540E+02 -.362E+01 0.509E+01 0.352E+01 -.224E-04 0.351E-04 0.993E-06 ----------------------------------------------------------------------------------------------- -.104E+03 -.550E+02 0.607E+01 -.341E-12 -.114E-12 0.782E-13 0.104E+03 0.550E+02 -.608E+01 0.607E-03 0.390E-03 -.473E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.96542 11.32126 6.19167 0.007711 0.026305 -0.073323 10.83981 9.08657 8.36749 0.040330 -0.046136 0.040677 13.71792 9.90121 5.90251 -0.047510 -0.044076 0.005311 18.77619 12.53274 5.25578 0.014861 0.014973 0.002966 17.79240 10.64284 7.54339 0.000110 0.011128 -0.010480 19.12692 14.64002 7.56514 0.011323 0.002389 -0.004061 10.27475 10.79093 7.84925 -0.245621 0.005427 -0.024265 12.81314 11.52421 6.12497 -0.058624 0.051093 0.001327 7.11603 10.84965 8.35850 -0.243323 -0.125415 0.106814 5.85336 9.11789 10.48496 -0.031308 0.061310 -0.087199 6.54174 7.93003 7.74531 -0.036369 0.087722 0.012063 17.48323 11.29074 5.81965 0.046317 0.051616 0.034812 18.59176 14.30102 5.80570 0.042719 0.031476 -0.005941 17.28655 8.78654 3.72008 -0.006429 0.077221 0.007827 16.35309 6.09725 4.71600 0.028012 0.047525 0.101375 19.29880 6.71689 4.74371 0.045226 -0.010103 0.024268 10.67165 11.92454 8.98917 -0.036129 -0.016797 0.019965 8.62065 10.76135 7.74015 0.350112 0.013095 -0.053359 13.20423 12.23338 7.60554 0.023353 -0.054493 -0.017780 13.18485 12.56671 4.88090 0.034107 -0.082241 -0.006504 16.01337 12.07667 5.74228 0.024028 0.030337 0.007381 17.47590 10.00262 4.81034 -0.031598 -0.042616 -0.051586 16.94559 14.60338 5.63634 0.021116 0.000731 -0.001983 19.41184 15.29318 4.75498 0.001352 -0.004692 -0.006510 6.52644 9.28499 8.87203 0.020909 0.025945 0.004803 6.35838 8.35431 6.08923 0.028400 -0.020678 -0.011549 4.33880 9.89774 10.78872 0.026436 -0.003476 0.023615 17.66237 7.22519 4.36714 -0.025557 -0.006222 -0.002765 20.53057 7.63969 3.97483 -0.019858 0.012615 0.068550 15.63850 5.23581 3.41138 0.000947 -0.032351 -0.099900 10.67432 10.60593 5.40230 -0.024097 0.024007 0.041812 10.50604 12.29251 5.93141 -0.001806 -0.051211 0.018073 11.56649 12.29164 8.84150 0.054200 0.017822 -0.003330 10.58144 8.31377 7.62778 -0.015766 0.009365 -0.007380 10.36946 8.80843 9.32328 -0.009502 0.002766 -0.007996 11.93037 9.06159 8.51798 -0.019531 0.007346 0.001430 14.79585 10.08552 5.86048 0.032180 -0.048087 0.001556 13.43270 9.41497 4.95804 -0.058770 -0.008944 -0.013850 13.52482 9.19480 6.72080 -0.063432 -0.026906 0.032068 14.13583 12.49540 7.69924 -0.010218 -0.041859 -0.004097 14.13606 12.54507 4.66549 -0.023147 -0.042840 -0.023017 7.06300 11.73169 9.56378 0.003857 0.020272 0.001794 6.24573 11.40961 7.28548 -0.001210 0.017567 -0.006858 5.65208 7.65710 10.69855 0.010258 -0.019110 0.006773 6.79869 9.70310 11.47495 0.011493 0.001462 0.016310 7.83905 7.19821 7.83380 0.012596 -0.016493 -0.009849 5.41202 7.04023 8.14605 0.004102 -0.005013 0.000450 7.16879 8.64935 5.55008 -0.011691 0.003386 0.010908 5.51924 8.82462 5.75894 0.002666 0.004808 0.004368 4.31546 10.89057 11.01184 0.008346 -0.015890 -0.008593 3.49810 9.62269 10.28511 0.015530 -0.000788 0.001696 19.78138 12.17273 5.53020 0.035455 0.017797 -0.016655 18.73568 12.54660 4.15164 0.033311 0.007060 -0.007968 16.13371 13.05789 5.68075 0.009303 -0.003505 -0.001521 18.75211 10.10643 7.59512 0.003968 -0.002499 0.006431 17.00242 9.93704 7.84071 -0.018254 0.001146 -0.007003 17.81478 11.45323 8.28722 0.001699 0.010303 0.008330 18.96787 15.69555 7.83688 0.005658 -0.001866 0.003304 20.19402 14.41120 7.70594 0.015043 0.001444 0.019621 18.55585 14.02860 8.28021 0.002942 0.000168 -0.011287 16.61834 15.51503 5.58796 0.015976 -0.000495 -0.003402 19.95156 16.00381 5.13123 0.029918 0.042188 0.001646 15.85865 8.74413 3.28713 -0.004008 0.000559 0.004578 18.16435 9.10498 2.55737 -0.002051 0.000572 0.012279 16.95150 5.08201 5.63421 -0.005625 0.005956 -0.013232 15.24912 6.85642 5.36563 -0.002615 0.000004 -0.010494 19.57876 6.83787 6.20666 -0.005504 0.005944 -0.009482 19.41570 5.28840 4.32126 -0.010228 0.012152 -0.000941 20.93258 8.45385 4.43002 0.005510 -0.006423 -0.003538 20.62057 7.69768 2.96574 0.006440 0.004612 -0.066056 14.96824 5.69589 2.79871 0.008967 -0.017326 0.016773 16.16068 4.52326 2.90466 -0.027002 0.028934 0.021803 ----------------------------------------------------------------------------------- total drift: 0.014626 0.021502 -0.008948 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.6260458878 eV energy without entropy= -383.6514869254 energy(sigma->0) = -383.63452623 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.496 0.013 2.180 2 0.672 1.504 0.017 2.194 3 0.673 1.509 0.017 2.199 4 0.671 1.495 0.013 2.180 5 0.672 1.505 0.017 2.194 6 0.671 1.505 0.017 2.194 7 0.667 0.958 0.331 1.956 8 0.674 0.960 0.314 1.947 9 0.673 0.968 0.278 1.919 10 0.678 0.980 0.236 1.894 11 0.679 0.980 0.237 1.895 12 0.664 0.958 0.336 1.959 13 0.672 0.959 0.317 1.949 14 0.671 0.963 0.276 1.911 15 0.678 0.982 0.237 1.898 16 0.679 0.979 0.239 1.896 17 1.245 2.947 0.011 4.202 18 1.233 2.981 0.004 4.218 19 1.244 2.944 0.010 4.198 20 1.248 2.938 0.011 4.197 21 1.244 2.950 0.010 4.204 22 1.230 2.988 0.004 4.222 23 1.239 2.960 0.009 4.209 24 1.245 2.945 0.011 4.201 25 0.975 2.188 0.006 3.169 26 0.961 2.241 0.014 3.216 27 0.964 2.232 0.014 3.209 28 0.974 2.196 0.006 3.176 29 0.960 2.244 0.014 3.217 30 0.963 2.236 0.014 3.213 31 0.159 0.002 0.000 0.161 32 0.158 0.002 0.000 0.160 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 0.163 36 0.162 0.002 0.000 0.164 37 0.163 0.002 0.000 0.165 38 0.162 0.002 0.000 0.164 39 0.162 0.002 0.000 0.165 40 0.154 0.006 0.000 0.160 41 0.153 0.006 0.000 0.159 42 0.152 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 0.152 0.001 0.000 0.152 46 0.152 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 0.145 0.006 0.000 0.151 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.153 0.006 0.000 0.159 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 0.151 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.152 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.166 71 0.160 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.08 55.80 3.04 91.92 total amount of memory used by VASP MPI-rank0 1508467. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7989. 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): 296.668 User time (sec): 292.613 System time (sec): 4.055 Elapsed time (sec): 296.776 Maximum memory used (kb): 2857476. Average memory used (kb): N/A Minor page faults: 215775 Major page faults: 0 Voluntary context switches: 3696