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 08:59:29 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.226 0.525 0.344- 31 1.10 32 1.11 8 1.84 7 1.87 2 0.279 0.394 0.297- 36 1.10 34 1.10 35 1.10 7 1.87 3 0.149 0.453 0.246- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.653 0.644 0.469- 52 1.10 53 1.11 12 1.84 13 1.92 5 0.564 0.583 0.525- 55 1.13 57 1.15 56 1.18 12 1.94 6 0.584 0.776 0.467- 59 1.11 60 1.11 58 1.11 13 1.94 7 0.279 0.487 0.302- 17 1.66 18 1.66 1 1.87 2 1.87 8 0.180 0.533 0.264- 20 1.66 19 1.67 1 1.84 3 1.87 9 0.368 0.534 0.379- 43 1.53 42 1.56 18 1.64 25 1.72 10 0.444 0.461 0.341- 45 1.48 44 1.59 25 1.72 27 1.96 11 0.384 0.418 0.503- 47 1.52 46 1.53 25 1.73 26 1.73 12 0.611 0.582 0.436- 22 1.62 21 1.63 4 1.84 5 1.94 13 0.636 0.730 0.421- 23 1.67 24 1.70 4 1.92 6 1.94 14 0.626 0.425 0.417- 64 1.50 63 1.52 22 1.63 28 1.76 15 0.560 0.323 0.346- 66 1.50 65 1.50 30 1.73 28 1.76 16 0.556 0.368 0.543- 68 1.50 67 1.50 29 1.71 28 1.78 17 0.293 0.519 0.204- 33 0.98 7 1.66 18 0.315 0.513 0.379- 9 1.64 7 1.66 19 0.205 0.561 0.171- 40 0.97 8 1.67 20 0.145 0.594 0.292- 41 0.97 8 1.66 21 0.586 0.591 0.340- 54 1.00 12 1.63 22 0.625 0.503 0.444- 12 1.62 14 1.63 23 0.628 0.718 0.312- 61 0.98 13 1.67 24 0.681 0.781 0.432- 62 0.98 13 1.70 25 0.398 0.465 0.410- 9 1.72 10 1.72 11 1.73 26 0.357 0.456 0.591- 48 1.02 49 1.02 11 1.73 27 0.440 0.556 0.307- 50 1.12 10 1.96 28 0.579 0.373 0.435- 15 1.76 14 1.76 16 1.78 29 0.592 0.387 0.628- 69 1.00 70 1.02 16 1.71 30 0.594 0.260 0.307- 71 1.02 72 1.02 15 1.73 31 0.215 0.496 0.403- 1 1.10 32 0.235 0.575 0.369- 1 1.11 33 0.268 0.541 0.174- 17 0.98 34 0.274 0.371 0.363- 2 1.10 35 0.311 0.375 0.270- 2 1.10 36 0.252 0.377 0.252- 2 1.10 37 0.122 0.460 0.196- 3 1.10 38 0.133 0.436 0.309- 3 1.10 39 0.171 0.413 0.223- 3 1.10 40 0.186 0.583 0.127- 19 0.97 41 0.116 0.581 0.318- 20 0.97 42 0.381 0.555 0.283- 9 1.56 43 0.372 0.594 0.440- 9 1.53 44 0.483 0.445 0.409- 10 1.59 45 0.454 0.420 0.261- 10 1.48 46 0.352 0.364 0.470- 11 1.53 47 0.425 0.385 0.543- 11 1.52 48 0.326 0.475 0.581- 26 1.02 49 0.373 0.488 0.634- 26 1.02 50 0.476 0.569 0.308- 27 1.12 51 0.410 0.598 0.362- 52 0.640 0.646 0.538- 4 1.10 53 0.690 0.640 0.465- 4 1.11 54 0.597 0.624 0.296- 21 1.00 55 0.570 0.602 0.595- 5 1.13 56 0.564 0.524 0.515- 5 1.18 57 0.536 0.609 0.488- 5 1.15 58 0.583 0.827 0.437- 6 1.11 59 0.586 0.783 0.540- 6 1.11 60 0.552 0.753 0.451- 6 1.11 61 0.634 0.755 0.270- 23 0.98 62 0.680 0.810 0.485- 24 0.98 63 0.636 0.417 0.318- 14 1.52 64 0.665 0.400 0.471- 14 1.50 65 0.517 0.291 0.379- 15 1.50 66 0.551 0.366 0.267- 15 1.50 67 0.519 0.418 0.558- 16 1.50 68 0.537 0.299 0.553- 16 1.50 69 0.596 0.435 0.644- 29 1.00 70 0.619 0.359 0.644- 29 1.02 71 0.619 0.271 0.263- 30 1.02 72 0.603 0.222 0.348- 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) 0.225899320 0.524864810 0.344424920 0.278936560 0.394148910 0.296879010 0.148809790 0.453476300 0.246235440 0.652955480 0.644137930 0.468593180 0.564490180 0.582927280 0.525232100 0.584471730 0.776392620 0.466740950 0.278851200 0.487483420 0.302301870 0.179883610 0.533408810 0.263969100 0.367630660 0.533621500 0.378859320 0.443868110 0.460953880 0.340500040 0.384161360 0.418215050 0.502748820 0.611111130 0.581503470 0.436004340 0.636206480 0.729591760 0.421141320 0.626258710 0.424547780 0.416736840 0.559629230 0.323286050 0.346477930 0.555567480 0.367886880 0.543378610 0.292896250 0.518940080 0.204179910 0.314882770 0.512665120 0.378886870 0.204729040 0.560511190 0.170727510 0.144576490 0.593839140 0.292127760 0.586300540 0.590815610 0.340282660 0.624897030 0.503321330 0.443851520 0.628012980 0.718361630 0.311749620 0.680956500 0.780785830 0.432347360 0.398341000 0.465005430 0.409947780 0.356810150 0.456038120 0.591276500 0.440031310 0.555633260 0.307005040 0.579225250 0.373300050 0.434569450 0.591931550 0.386652690 0.627882700 0.593924660 0.260351300 0.307348130 0.215348150 0.496141780 0.403454770 0.235154570 0.575268430 0.368582290 0.267912110 0.541051370 0.173925080 0.273698970 0.371232610 0.362636550 0.310713380 0.375293680 0.270204030 0.252260600 0.377381950 0.251993950 0.122278750 0.459819440 0.196355710 0.133224010 0.436210830 0.308618800 0.170991230 0.413280080 0.222943850 0.185855340 0.582616970 0.126959560 0.116326640 0.580629160 0.318454300 0.381452170 0.555050310 0.282512950 0.372331700 0.594411840 0.439935710 0.483116590 0.444943090 0.408789100 0.453573270 0.420386010 0.260575670 0.352324630 0.363516710 0.470463710 0.425285780 0.385411650 0.542545510 0.325683420 0.474692790 0.580808460 0.372633050 0.488054330 0.633765490 0.476432500 0.568926250 0.308388550 0.409500050 0.597798720 0.361673250 0.640373690 0.646060610 0.537592740 0.689955650 0.639570100 0.465243750 0.597344480 0.624060090 0.295507760 0.570473230 0.601580280 0.594985800 0.563665660 0.524376230 0.515006700 0.536038750 0.609454470 0.488182260 0.583001600 0.827490220 0.437184090 0.585776570 0.783385090 0.539859180 0.551735360 0.753306850 0.451361810 0.634081140 0.754823910 0.270161930 0.679906140 0.809856130 0.485034710 0.635755480 0.417472070 0.317692030 0.665106070 0.400464740 0.471158800 0.517446480 0.290537380 0.378752260 0.550935430 0.366335120 0.266796540 0.519489390 0.418460010 0.558258640 0.537191290 0.298655380 0.552641150 0.596084030 0.434904270 0.643951890 0.619038430 0.358619900 0.643749560 0.618552170 0.271342010 0.263144840 0.603383390 0.221763070 0.347547750 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) 0.22589932 0.52486481 0.34442492 0.27893656 0.39414891 0.29687901 0.14880979 0.45347630 0.24623544 0.65295548 0.64413793 0.46859318 0.56449018 0.58292728 0.52523210 0.58447173 0.77639262 0.46674095 0.27885120 0.48748342 0.30230187 0.17988361 0.53340881 0.26396910 0.36763066 0.53362150 0.37885932 0.44386811 0.46095388 0.34050004 0.38416136 0.41821505 0.50274882 0.61111113 0.58150347 0.43600434 0.63620648 0.72959176 0.42114132 0.62625871 0.42454778 0.41673684 0.55962923 0.32328605 0.34647793 0.55556748 0.36788688 0.54337861 0.29289625 0.51894008 0.20417991 0.31488277 0.51266512 0.37888687 0.20472904 0.56051119 0.17072751 0.14457649 0.59383914 0.29212776 0.58630054 0.59081561 0.34028266 0.62489703 0.50332133 0.44385152 0.62801298 0.71836163 0.31174962 0.68095650 0.78078583 0.43234736 0.39834100 0.46500543 0.40994778 0.35681015 0.45603812 0.59127650 0.44003131 0.55563326 0.30700504 0.57922525 0.37330005 0.43456945 0.59193155 0.38665269 0.62788270 0.59392466 0.26035130 0.30734813 0.21534815 0.49614178 0.40345477 0.23515457 0.57526843 0.36858229 0.26791211 0.54105137 0.17392508 0.27369897 0.37123261 0.36263655 0.31071338 0.37529368 0.27020403 0.25226060 0.37738195 0.25199395 0.12227875 0.45981944 0.19635571 0.13322401 0.43621083 0.30861880 0.17099123 0.41328008 0.22294385 0.18585534 0.58261697 0.12695956 0.11632664 0.58062916 0.31845430 0.38145217 0.55505031 0.28251295 0.37233170 0.59441184 0.43993571 0.48311659 0.44494309 0.40878910 0.45357327 0.42038601 0.26057567 0.35232463 0.36351671 0.47046371 0.42528578 0.38541165 0.54254551 0.32568342 0.47469279 0.58080846 0.37263305 0.48805433 0.63376549 0.47643250 0.56892625 0.30838855 0.40950005 0.59779872 0.36167325 0.64037369 0.64606061 0.53759274 0.68995565 0.63957010 0.46524375 0.59734448 0.62406009 0.29550776 0.57047323 0.60158028 0.59498580 0.56366566 0.52437623 0.51500670 0.53603875 0.60945447 0.48818226 0.58300160 0.82749022 0.43718409 0.58577657 0.78338509 0.53985918 0.55173536 0.75330685 0.45136181 0.63408114 0.75482391 0.27016193 0.67990614 0.80985613 0.48503471 0.63575548 0.41747207 0.31769203 0.66510607 0.40046474 0.47115880 0.51744648 0.29053738 0.37875226 0.55093543 0.36633512 0.26679654 0.51948939 0.41846001 0.55825864 0.53719129 0.29865538 0.55264115 0.59608403 0.43490427 0.64395189 0.61903843 0.35861990 0.64374956 0.61855217 0.27134201 0.26314484 0.60338339 0.22176307 0.34754775 position of ions in cartesian coordinates (Angst): 6.77697960 10.49729620 5.16637380 8.36809680 7.88297820 4.45318515 4.46429370 9.06952600 3.69353160 19.58866440 12.88275860 7.02889770 16.93470540 11.65854560 7.87848150 17.53415190 15.52785240 7.00111425 8.36553600 9.74966840 4.53452805 5.39650830 10.66817620 3.95953650 11.02891980 10.67243000 5.68288980 13.31604330 9.21907760 5.10750060 11.52484080 8.36430100 7.54123230 18.33333390 11.63006940 6.54006510 19.08619440 14.59183520 6.31711980 18.78776130 8.49095560 6.25105260 16.78887690 6.46572100 5.19716895 16.66702440 7.35773760 8.15067915 8.78688750 10.37880160 3.06269865 9.44648310 10.25330240 5.68330305 6.14187120 11.21022380 2.56091265 4.33729470 11.87678280 4.38191640 17.58901620 11.81631220 5.10423990 18.74691090 10.06642660 6.65777280 18.84038940 14.36723260 4.67624430 20.42869500 15.61571660 6.48521040 11.95023000 9.30010860 6.14921670 10.70430450 9.12076240 8.86914750 13.20093930 11.11266520 4.60507560 17.37675750 7.46600100 6.51854175 17.75794650 7.73305380 9.41824050 17.81773980 5.20702600 4.61022195 6.46044450 9.92283560 6.05182155 7.05463710 11.50536860 5.52873435 8.03736330 10.82102740 2.60887620 8.21096910 7.42465220 5.43954825 9.32140140 7.50587360 4.05306045 7.56781800 7.54763900 3.77990925 3.66836250 9.19638880 2.94533565 3.99672030 8.72421660 4.62928200 5.12973690 8.26560160 3.34415775 5.57566020 11.65233940 1.90439340 3.48979920 11.61258320 4.77681450 11.44356510 11.10100620 4.23769425 11.16995100 11.88823680 6.59903565 14.49349770 8.89886180 6.13183650 13.60719810 8.40772020 3.90863505 10.56973890 7.27033420 7.05695565 12.75857340 7.70823300 8.13818265 9.77050260 9.49385580 8.71212690 11.17899150 9.76108660 9.50648235 14.29297500 11.37852500 4.62582825 12.28500150 11.95597440 5.42509875 19.21121070 12.92121220 8.06389110 20.69866950 12.79140200 6.97865625 17.92033440 12.48120180 4.43261640 17.11419690 12.03160560 8.92478700 16.90996980 10.48752460 7.72510050 16.08116250 12.18908940 7.32273390 17.49004800 16.54980440 6.55776135 17.57329710 15.66770180 8.09788770 16.55206080 15.06613700 6.77042715 19.02243420 15.09647820 4.05242895 20.39718420 16.19712260 7.27552065 19.07266440 8.34944140 4.76538045 19.95318210 8.00929480 7.06738200 15.52339440 5.81074760 5.68128390 16.52806290 7.32670240 4.00194810 15.58468170 8.36920020 8.37387960 16.11573870 5.97310760 8.28961725 17.88252090 8.69808540 9.65927835 18.57115290 7.17239800 9.65624340 18.55656510 5.42684020 3.94717260 18.10150170 4.43526140 5.21321625 -------------------------------------------------------------------------------------------------------- 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 563014. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7982. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2390 Maximum index for augmentation-charges 1432 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1435937E+04 (-0.4413219E+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 = 15247.83261391 -Hartree energ DENC = -20786.21720065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.30889247 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00430742 eigenvalues EBANDS = -1094.84135268 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1435.93721266 eV energy without entropy = 1435.93290524 energy(sigma->0) = 1435.93577685 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1204627E+04 (-0.1129426E+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 = 15247.83261391 -Hartree energ DENC = -20786.21720065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.30889247 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04548400 eigenvalues EBANDS = -2299.50909149 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 231.31065042 eV energy without entropy = 231.26516642 energy(sigma->0) = 231.29548908 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5867006E+03 (-0.5827607E+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 = 15247.83261391 -Hartree energ DENC = -20786.21720065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.30889247 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2886.17576956 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.38991584 eV energy without entropy = -355.40151165 energy(sigma->0) = -355.39378111 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6998169E+02 (-0.6963696E+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 = 15247.83261391 -Hartree energ DENC = -20786.21720065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.30889247 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2956.15745518 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.37160146 eV energy without entropy = -425.38319727 energy(sigma->0) = -425.37546673 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1664804E+01 (-0.1661732E+01) number of electron 183.9999936 magnetization augmentation part 8.1876426 magnetization Broyden mixing: rms(total) = 0.41963E+01 rms(broyden)= 0.41939E+01 rms(prec ) = 0.43551E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15247.83261391 -Hartree energ DENC = -20786.21720065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.30889247 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2957.82225937 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.03640564 eV energy without entropy = -427.04800145 energy(sigma->0) = -427.04027091 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4428029E+02 (-0.1472156E+02) number of electron 183.9999949 magnetization augmentation part 6.2558247 magnetization Broyden mixing: rms(total) = 0.20575E+01 rms(broyden)= 0.20567E+01 rms(prec ) = 0.20945E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1278 1.1278 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15247.83261391 -Hartree energ DENC = -21207.77758151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.00119274 PAW double counting = 10007.26510397 -9861.60123887 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2511.72951094 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.75611929 eV energy without entropy = -382.76771510 energy(sigma->0) = -382.75998456 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3282330E+01 (-0.1145643E+01) number of electron 183.9999951 magnetization augmentation part 6.0135943 magnetization Broyden mixing: rms(total) = 0.10214E+01 rms(broyden)= 0.10212E+01 rms(prec ) = 0.10466E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2763 1.2763 1.2763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15247.83261391 -Hartree energ DENC = -21338.36304369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 455.38202325 PAW double counting = 14643.07232295 -14497.98298599 entropy T*S EENTRO = 0.01167976 eigenvalues EBANDS = -2384.66810537 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.47378959 eV energy without entropy = -379.48546935 energy(sigma->0) = -379.47768284 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1430611E+01 (-0.1825782E+00) number of electron 183.9999950 magnetization augmentation part 6.0778653 magnetization Broyden mixing: rms(total) = 0.41699E+00 rms(broyden)= 0.41696E+00 rms(prec ) = 0.43531E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4884 2.3053 1.0799 1.0799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15247.83261391 -Hartree energ DENC = -21416.50159498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 459.48145088 PAW double counting = 16885.72636598 -16740.86380880 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2308.97150698 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.04317858 eV energy without entropy = -378.05477439 energy(sigma->0) = -378.04704385 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5459606E+00 (-0.5782749E-01) number of electron 183.9999950 magnetization augmentation part 6.0558568 magnetization Broyden mixing: rms(total) = 0.89852E-01 rms(broyden)= 0.89792E-01 rms(prec ) = 0.11003E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4067 2.2727 1.0382 1.0382 1.2776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15247.83261391 -Hartree energ DENC = -21500.43257164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.51364978 PAW double counting = 18515.35704979 -18370.73654786 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2228.28471336 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.49721799 eV energy without entropy = -377.50881380 energy(sigma->0) = -377.50108326 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.5341163E-01 (-0.8500499E-02) number of electron 183.9999950 magnetization augmentation part 6.0474282 magnetization Broyden mixing: rms(total) = 0.62280E-01 rms(broyden)= 0.62264E-01 rms(prec ) = 0.79573E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3950 2.1957 0.8703 1.1028 1.1028 1.7034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15247.83261391 -Hartree energ DENC = -21521.89555509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.97714929 PAW double counting = 18517.55176875 -18372.87888955 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2207.28419507 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.44380635 eV energy without entropy = -377.45540217 energy(sigma->0) = -377.44767162 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3259190E-01 (-0.2216253E-02) number of electron 183.9999950 magnetization augmentation part 6.0451851 magnetization Broyden mixing: rms(total) = 0.35752E-01 rms(broyden)= 0.35746E-01 rms(prec ) = 0.52349E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4753 2.3408 2.3408 0.9840 0.9840 1.1010 1.1010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15247.83261391 -Hartree energ DENC = -21541.88197601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.32574658 PAW double counting = 18517.80084779 -18373.06252189 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2187.67922623 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.41121445 eV energy without entropy = -377.42281026 energy(sigma->0) = -377.41507972 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1846645E-01 (-0.1516348E-02) number of electron 183.9999950 magnetization augmentation part 6.0429598 magnetization Broyden mixing: rms(total) = 0.18945E-01 rms(broyden)= 0.18939E-01 rms(prec ) = 0.32525E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5411 3.0360 2.4774 0.9662 1.1343 1.1343 1.0197 1.0197 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15247.83261391 -Hartree energ DENC = -21564.11733542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.68594289 PAW double counting = 18501.16986257 -18356.38408030 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2165.83305305 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.39274800 eV energy without entropy = -377.40434381 energy(sigma->0) = -377.39661327 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.7647506E-03 (-0.1296553E-02) number of electron 183.9999950 magnetization augmentation part 6.0418488 magnetization Broyden mixing: rms(total) = 0.13826E-01 rms(broyden)= 0.13822E-01 rms(prec ) = 0.21812E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5803 3.3087 2.5178 1.3639 1.1885 1.1885 0.9754 1.0498 1.0498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15247.83261391 -Hartree energ DENC = -21582.95487958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.92727035 PAW double counting = 18479.58287552 -18334.76559039 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2147.26757446 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.39198325 eV energy without entropy = -377.40357906 energy(sigma->0) = -377.39584852 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1529482E-01 (-0.8256106E-03) number of electron 183.9999951 magnetization augmentation part 6.0400501 magnetization Broyden mixing: rms(total) = 0.82135E-02 rms(broyden)= 0.82069E-02 rms(prec ) = 0.12677E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7184 4.5119 2.5426 2.1687 1.0286 1.0286 1.1004 1.1004 1.1026 0.8819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15247.83261391 -Hartree energ DENC = -21596.72759703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.02423284 PAW double counting = 18459.49411644 -18314.67222548 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2133.61172014 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.40727807 eV energy without entropy = -377.41887388 energy(sigma->0) = -377.41114334 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.8255124E-02 (-0.3442406E-03) number of electron 183.9999951 magnetization augmentation part 6.0402049 magnetization Broyden mixing: rms(total) = 0.62939E-02 rms(broyden)= 0.62908E-02 rms(prec ) = 0.83540E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7503 5.1354 2.6264 2.3993 1.1030 1.1030 1.1092 1.1092 0.9789 0.9693 0.9693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15247.83261391 -Hartree energ DENC = -21605.52824738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.07948345 PAW double counting = 18450.08011443 -18305.25254724 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2124.88025177 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.41553319 eV energy without entropy = -377.42712900 energy(sigma->0) = -377.41939846 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.8843797E-02 (-0.9540703E-04) number of electron 183.9999951 magnetization augmentation part 6.0401309 magnetization Broyden mixing: rms(total) = 0.45034E-02 rms(broyden)= 0.45018E-02 rms(prec ) = 0.58533E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8021 5.8277 2.7803 2.4353 1.2768 1.2768 1.0666 1.0666 1.1924 1.0237 1.0237 0.8529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15247.83261391 -Hartree energ DENC = -21608.70371423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.09145979 PAW double counting = 18457.23007763 -18312.40314231 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2121.72497318 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.42437699 eV energy without entropy = -377.43597280 energy(sigma->0) = -377.42824226 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.8596372E-02 (-0.4180050E-04) number of electron 183.9999951 magnetization augmentation part 6.0402061 magnetization Broyden mixing: rms(total) = 0.27407E-02 rms(broyden)= 0.27401E-02 rms(prec ) = 0.36875E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8112 6.2789 2.8593 2.3178 1.8924 1.1208 1.1208 1.1677 1.1677 1.0045 1.0045 0.9334 0.8666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15247.83261391 -Hartree energ DENC = -21610.41244500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.08472109 PAW double counting = 18465.80497021 -18320.97629856 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2120.01983642 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.43297336 eV energy without entropy = -377.44456917 energy(sigma->0) = -377.43683863 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4844070E-02 (-0.2006039E-04) number of electron 183.9999951 magnetization augmentation part 6.0401767 magnetization Broyden mixing: rms(total) = 0.18637E-02 rms(broyden)= 0.18635E-02 rms(prec ) = 0.25759E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9123 6.9865 3.4694 2.2991 2.2991 1.1233 1.1233 1.0907 1.0907 1.2278 1.2278 0.8749 1.0234 1.0234 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15247.83261391 -Hartree energ DENC = -21611.11756016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.07846433 PAW double counting = 18468.09850350 -18323.26875113 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2119.31438928 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.43781743 eV energy without entropy = -377.44941324 energy(sigma->0) = -377.44168270 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5318169E-02 (-0.3689300E-04) number of electron 183.9999951 magnetization augmentation part 6.0399079 magnetization Broyden mixing: rms(total) = 0.11216E-02 rms(broyden)= 0.11211E-02 rms(prec ) = 0.14453E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8962 7.2735 3.7331 2.3942 2.3942 1.2300 1.2300 1.2070 1.2070 1.0266 1.0266 0.8797 0.9567 0.9938 0.9938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15247.83261391 -Hartree energ DENC = -21611.85075989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.07153076 PAW double counting = 18470.87541198 -18326.04617088 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2118.57906288 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.44313560 eV energy without entropy = -377.45473141 energy(sigma->0) = -377.44700087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1131527E-02 (-0.3452761E-05) number of electron 183.9999951 magnetization augmentation part 6.0398688 magnetization Broyden mixing: rms(total) = 0.83372E-03 rms(broyden)= 0.83352E-03 rms(prec ) = 0.10839E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9416 7.6805 4.1623 2.4813 2.4813 1.4970 1.4970 1.0875 1.0875 1.0954 1.0954 1.0644 1.0644 1.0542 0.8878 0.8878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15247.83261391 -Hartree energ DENC = -21612.01284890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.06999550 PAW double counting = 18470.21051326 -18325.38109009 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2118.41675221 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.44426712 eV energy without entropy = -377.45586293 energy(sigma->0) = -377.44813239 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1186968E-02 (-0.5431765E-05) number of electron 183.9999951 magnetization augmentation part 6.0400061 magnetization Broyden mixing: rms(total) = 0.54598E-03 rms(broyden)= 0.54568E-03 rms(prec ) = 0.69745E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9731 8.0681 4.6973 2.5709 2.5709 1.8861 1.2338 1.2338 1.2476 1.2476 1.0231 1.0231 1.0256 1.0256 0.8594 0.9285 0.9285 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15247.83261391 -Hartree energ DENC = -21612.10594252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.06676437 PAW double counting = 18468.90083953 -18324.07113928 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2118.32189152 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.44545409 eV energy without entropy = -377.45704990 energy(sigma->0) = -377.44931936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.5754161E-03 (-0.1815534E-05) number of electron 183.9999951 magnetization augmentation part 6.0399710 magnetization Broyden mixing: rms(total) = 0.36291E-03 rms(broyden)= 0.36281E-03 rms(prec ) = 0.45459E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9957 8.4009 5.1190 2.8069 2.5904 2.0644 1.2749 1.2749 1.0754 1.0754 1.2595 1.0643 1.0643 1.0777 1.0777 0.8806 0.9106 0.9106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15247.83261391 -Hartree energ DENC = -21612.17299749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.06701830 PAW double counting = 18468.20031381 -18323.37087035 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2118.25540910 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.44602951 eV energy without entropy = -377.45762532 energy(sigma->0) = -377.44989478 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2220841E-03 (-0.8447832E-06) number of electron 183.9999951 magnetization augmentation part 6.0399390 magnetization Broyden mixing: rms(total) = 0.22510E-03 rms(broyden)= 0.22498E-03 rms(prec ) = 0.29316E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0225 8.3484 5.6397 2.8450 2.4216 2.1474 2.1474 1.2363 1.2363 1.0556 1.0556 1.1477 1.1477 1.1628 1.0061 1.0061 1.0091 0.8887 0.9029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15247.83261391 -Hartree energ DENC = -21612.20312763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.06699499 PAW double counting = 18468.04909809 -18323.21971286 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2118.22541949 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.44625159 eV energy without entropy = -377.45784740 energy(sigma->0) = -377.45011686 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1615491E-03 (-0.5334740E-06) number of electron 183.9999951 magnetization augmentation part 6.0399125 magnetization Broyden mixing: rms(total) = 0.18759E-03 rms(broyden)= 0.18752E-03 rms(prec ) = 0.22031E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0346 8.5961 5.8484 3.4083 2.4554 2.4554 2.0404 1.2126 1.2126 1.0847 1.0847 1.2319 1.2319 1.0364 1.0364 1.0265 1.0265 0.8957 0.8957 0.8778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15247.83261391 -Hartree energ DENC = -21612.22356502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.06733125 PAW double counting = 18468.60675592 -18323.77750443 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2118.20534618 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.44641314 eV energy without entropy = -377.45800895 energy(sigma->0) = -377.45027841 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.5899960E-04 (-0.2783478E-06) number of electron 183.9999951 magnetization augmentation part 6.0399020 magnetization Broyden mixing: rms(total) = 0.12328E-03 rms(broyden)= 0.12325E-03 rms(prec ) = 0.14411E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0336 8.5693 6.1024 3.6790 2.5093 2.4221 1.6214 1.6214 1.2788 1.2788 1.3556 1.0535 1.0535 1.1812 1.1812 1.0220 1.0220 0.9888 0.9888 0.8537 0.8901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15247.83261391 -Hartree energ DENC = -21612.23658828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.06731495 PAW double counting = 18468.44213140 -18323.61283071 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2118.19241482 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.44647214 eV energy without entropy = -377.45806795 energy(sigma->0) = -377.45033741 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3069930E-04 (-0.1900204E-06) number of electron 183.9999951 magnetization augmentation part 6.0399288 magnetization Broyden mixing: rms(total) = 0.95662E-04 rms(broyden)= 0.95603E-04 rms(prec ) = 0.10798E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0391 8.6865 6.4117 4.0942 2.6301 2.4776 1.8368 1.6243 1.2599 1.2599 1.2043 1.2043 1.0513 1.0513 1.1809 1.1809 1.0165 1.0165 0.9405 0.9405 0.8768 0.8768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15247.83261391 -Hartree energ DENC = -21612.23230573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.06699047 PAW double counting = 18468.19621958 -18323.36679914 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2118.19652335 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.44650284 eV energy without entropy = -377.45809865 energy(sigma->0) = -377.45036811 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1291743E-04 (-0.8108603E-07) number of electron 183.9999951 magnetization augmentation part 6.0399294 magnetization Broyden mixing: rms(total) = 0.84451E-04 rms(broyden)= 0.84429E-04 rms(prec ) = 0.92452E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0098 8.7267 6.5764 4.2430 2.6521 2.3943 1.8110 1.8110 1.2579 1.2579 1.2116 1.2116 1.2223 1.2223 1.0496 1.0496 1.0178 1.0178 0.9136 0.9136 0.9432 0.8439 0.8678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15247.83261391 -Hartree energ DENC = -21612.23868254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.06707370 PAW double counting = 18468.28229485 -18323.45289504 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2118.19022205 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.44651576 eV energy without entropy = -377.45811157 energy(sigma->0) = -377.45038103 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.5749482E-05 (-0.3309586E-07) number of electron 183.9999951 magnetization augmentation part 6.0399294 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15247.83261391 -Hartree energ DENC = -21612.24081315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.06707822 PAW double counting = 18468.27404490 -18323.44464812 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2118.18809868 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.44652151 eV energy without entropy = -377.45811732 energy(sigma->0) = -377.45038678 -------------------------------------------------------------------------------------------------------- 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 -57.4218 2 -57.4069 3 -57.9114 4 -57.9339 5 -57.4490 6 -58.0458 7 -92.9345 8 -93.3781 9 -93.0234 10 -93.3584 11 -92.8987 12 -93.2174 13 -93.8396 14 -93.2498 15 -92.8862 16 -92.9067 17 -79.2791 18 -79.4984 19 -80.3718 20 -80.1692 21 -79.7928 22 -79.9845 23 -80.4492 24 -80.1972 25 -72.1701 26 -72.3973 27 -72.0049 28 -72.0439 29 -72.4241 30 -72.3307 31 -41.6320 32 -41.4884 33 -43.3235 34 -41.1905 35 -41.1749 36 -41.2850 37 -41.7240 38 -41.7608 39 -41.6928 40 -44.6606 41 -44.5947 42 -39.2207 43 -40.4120 44 -39.3072 45 -40.6219 46 -39.3898 47 -39.7042 48 -43.0017 49 -43.0035 50 -41.2625 51 -41.7760 52 -42.0378 53 -41.7936 54 -43.6534 55 -41.1536 56 -40.8157 57 -40.7284 58 -41.6281 59 -41.6611 60 -41.5564 61 -44.7206 62 -44.5003 63 -39.8160 64 -39.7018 65 -39.8444 66 -39.8102 67 -39.7004 68 -39.9347 69 -43.2736 70 -43.1334 71 -43.0399 72 -43.0312 E-fermi : -4.2502 XC(G=0): -1.0285 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.9412 2.00000 2 -24.9173 2.00000 3 -24.4515 2.00000 4 -24.3826 2.00000 5 -24.3334 2.00000 6 -23.9556 2.00000 7 -23.8417 2.00000 8 -23.4392 2.00000 9 -20.6446 2.00000 10 -20.6171 2.00000 11 -20.4399 2.00000 12 -20.1610 2.00000 13 -19.5305 2.00000 14 -18.2769 2.00000 15 -17.2669 2.00000 16 -17.1909 2.00000 17 -16.6946 2.00000 18 -16.6603 2.00000 19 -16.2477 2.00000 20 -15.8849 2.00000 21 -13.7651 2.00000 22 -13.5756 2.00000 23 -13.4422 2.00000 24 -13.2968 2.00000 25 -12.8752 2.00000 26 -12.8182 2.00000 27 -12.4971 2.00000 28 -12.4383 2.00000 29 -12.3260 2.00000 30 -12.1732 2.00000 31 -11.9382 2.00000 32 -11.6472 2.00000 33 -11.4383 2.00000 34 -11.4240 2.00000 35 -11.2638 2.00000 36 -11.1626 2.00000 37 -10.6049 2.00000 38 -10.4839 2.00000 39 -10.1494 2.00000 40 -10.0447 2.00000 41 -10.0050 2.00000 42 -9.9092 2.00000 43 -9.8358 2.00000 44 -9.7468 2.00000 45 -9.6600 2.00000 46 -9.5908 2.00000 47 -9.4943 2.00000 48 -9.4077 2.00000 49 -9.3771 2.00000 50 -9.3458 2.00000 51 -9.2282 2.00000 52 -9.1464 2.00000 53 -9.0752 2.00000 54 -8.9993 2.00000 55 -8.9318 2.00000 56 -8.8539 2.00000 57 -8.8037 2.00000 58 -8.5996 2.00000 59 -8.5790 2.00000 60 -8.4105 2.00000 61 -8.2455 2.00000 62 -8.1763 2.00000 63 -8.1405 2.00000 64 -8.1143 2.00000 65 -8.0461 2.00000 66 -7.9085 2.00000 67 -7.8695 2.00000 68 -7.8428 2.00000 69 -7.7352 2.00000 70 -7.7156 2.00000 71 -7.4003 2.00000 72 -7.3633 2.00000 73 -7.3380 2.00000 74 -7.2332 2.00000 75 -7.1584 2.00000 76 -7.1271 2.00000 77 -7.0585 2.00000 78 -6.9548 2.00000 79 -6.9010 2.00000 80 -6.6620 2.00000 81 -6.6457 2.00000 82 -6.4985 2.00000 83 -6.4823 2.00000 84 -6.1177 2.00000 85 -6.1033 2.00000 86 -5.8593 2.00000 87 -5.7304 2.00000 88 -5.6975 2.00000 89 -5.5655 2.00000 90 -5.3927 2.00000 91 -5.3491 2.00000 92 -4.4186 2.00000 93 -1.5296 -0.00000 94 -0.8327 -0.00000 95 -0.7200 -0.00000 96 -0.4761 -0.00000 97 -0.3287 -0.00000 98 -0.1912 -0.00000 99 -0.1721 -0.00000 100 -0.0065 -0.00000 101 0.0050 -0.00000 102 0.1177 -0.00000 103 0.1960 -0.00000 104 0.2114 -0.00000 105 0.2281 -0.00000 106 0.3352 -0.00000 107 0.3892 -0.00000 108 0.4380 -0.00000 109 0.4836 -0.00000 110 0.4956 -0.00000 111 0.5271 -0.00000 112 0.5654 -0.00000 113 0.6616 -0.00000 114 0.6891 -0.00000 115 0.7220 -0.00000 116 0.7456 -0.00000 117 0.7671 -0.00000 118 0.7935 -0.00000 119 0.8003 -0.00000 120 0.8413 -0.00000 121 0.8522 -0.00000 122 0.8909 -0.00000 123 0.9021 -0.00000 124 0.9507 -0.00000 125 0.9965 -0.00000 126 1.0174 -0.00000 127 1.0494 -0.00000 128 1.0666 -0.00000 129 1.0788 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 10.171 13.525 0.001 0.003 -0.001 -0.003 -0.010 0.002 13.525 17.983 0.001 0.004 -0.001 -0.004 -0.013 0.003 0.001 0.001 -4.307 0.001 -0.003 8.427 -0.003 0.005 0.003 0.004 0.001 -4.305 0.001 -0.003 8.423 -0.001 -0.001 -0.001 -0.003 0.001 -4.300 0.005 -0.001 8.415 -0.003 -0.004 8.427 -0.003 0.005 -18.624 0.005 -0.010 -0.010 -0.013 -0.003 8.423 -0.001 0.005 -18.616 0.003 0.002 0.003 0.005 -0.001 8.415 -0.010 0.003 -18.599 total augmentation occupancy for first ion, spin component: 1 7.386 -3.150 0.080 0.181 -0.013 0.012 0.029 -0.002 -3.150 1.371 -0.061 -0.146 0.019 -0.006 -0.016 0.001 0.080 -0.061 1.592 -0.005 -0.009 0.138 -0.004 0.005 0.181 -0.146 -0.005 1.597 0.013 -0.004 0.134 -0.000 -0.013 0.019 -0.009 0.013 1.635 0.005 -0.001 0.127 0.012 -0.006 0.138 -0.004 0.005 0.012 -0.001 0.001 0.029 -0.016 -0.004 0.134 -0.001 -0.001 0.011 -0.000 -0.002 0.001 0.005 -0.000 0.127 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4392.78464 4706.23108 6148.80434 519.65912 -570.23344 1098.27997 Hartree 6385.70519 6845.39659 8381.14520 500.46140 -488.89272 1070.44753 E(xc) -720.62686 -721.64531 -721.47510 0.06516 -0.41597 -0.28211 Local -12760.96300-13546.07362-16503.91102 -1023.47460 1036.58145 -2168.92090 n-local -62.53427 -56.60737 -56.32238 -2.78190 2.94064 -0.47483 augment 10.66962 10.47054 9.12329 -0.01043 1.36215 -0.20816 Kinetic 2733.04919 2729.01812 2711.13596 10.88671 16.72459 2.93601 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.1527446 -20.4472215 -18.7369665 4.8054562 -1.9332997 1.7775098 in kB -1.6293689 -3.6400083 -3.3355492 0.8554659 -0.3441654 0.3164318 external PRESSURE = -2.8683088 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 ----------------------------------------------------------------------------------------------- 0.116E+03 -.317E+02 -.107E+03 -.115E+03 0.306E+02 0.104E+03 -.858E+00 0.108E+01 0.316E+01 0.164E-04 -.291E-04 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0.281E+01 -.303E+00 0.215E-05 -.115E-04 -.138E-04 -.262E+02 -.568E+02 -.580E+02 0.272E+02 0.647E+02 0.601E+02 -.860E+00 -.728E+01 -.187E+01 0.526E-05 -.454E-04 -.816E-05 -.783E+02 0.572E+02 -.474E+02 0.840E+02 -.612E+02 0.491E+02 -.573E+01 0.403E+01 -.176E+01 -.241E-04 0.225E-04 -.248E-04 -.714E+02 0.120E+02 0.655E+02 0.766E+02 -.105E+02 -.703E+02 -.516E+01 -.152E+01 0.478E+01 -.382E-04 0.219E-04 0.421E-04 -.358E+02 0.845E+02 -.311E+02 0.377E+02 -.899E+02 0.352E+02 -.192E+01 0.545E+01 -.416E+01 -.289E-04 0.733E-04 -.222E-04 ----------------------------------------------------------------------------------------------- 0.248E+02 -.454E+02 -.340E+02 -.995E-13 -.114E-12 -.156E-12 -.248E+02 0.454E+02 0.340E+02 0.485E-03 -.770E-03 -.443E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.77698 10.49730 5.16637 -0.128223 0.012979 0.026074 8.36810 7.88298 4.45319 -0.008852 0.093680 0.015931 4.46429 9.06953 3.69353 -0.052046 -0.019224 -0.042119 19.58866 12.88276 7.02890 -0.182521 1.071254 -0.283305 16.93471 11.65855 7.87848 0.102137 -0.745507 -1.836933 17.53415 15.52785 7.00111 0.269355 -0.122400 -0.001410 8.36554 9.74967 4.53453 0.268389 0.126715 0.182028 5.39651 10.66818 3.95954 -0.038813 -0.016121 0.025445 11.02892 10.67243 5.68289 -1.154092 0.375573 -1.691944 13.31604 9.21908 5.10750 1.709853 3.133817 1.754332 11.52484 8.36430 7.54123 -0.330155 -1.399093 0.444007 18.33333 11.63007 6.54007 -1.126554 0.160160 1.295326 19.08619 14.59184 6.31712 0.118697 0.623728 0.108276 18.78776 8.49096 6.25105 0.375508 -0.945550 -0.381666 16.78888 6.46572 5.19717 -0.199132 0.074675 -0.103816 16.66702 7.35774 8.15068 -0.160502 0.081945 -0.421151 8.78689 10.37880 3.06270 -0.169948 -0.047308 0.024786 9.44648 10.25330 5.68330 -0.386257 -0.176803 0.419886 6.14187 11.21022 2.56091 -0.145270 0.066967 -0.147210 4.33729 11.87678 4.38192 -0.317724 0.070723 0.040336 17.58902 11.81631 5.10424 0.174804 0.908275 -1.676342 18.74691 10.06643 6.65777 0.598024 -0.610050 -0.113855 18.84039 14.36723 4.67624 0.273627 0.065645 -0.198389 20.42870 15.61572 6.48521 -0.594980 -0.018056 0.321408 11.95023 9.30011 6.14922 -0.359560 -0.446676 0.176043 10.70430 9.12076 8.86915 0.072024 0.392880 -0.210785 13.20094 11.11267 4.60508 2.568603 0.366585 1.084662 17.37676 7.46600 6.51854 0.168932 0.463061 0.509593 17.75795 7.73305 9.41824 0.095469 -0.659221 -0.060938 17.81774 5.20703 4.61022 0.026645 -0.061997 0.118193 6.46044 9.92284 6.05182 -0.079754 -0.008165 0.008286 7.05464 11.50537 5.52873 -0.041934 -0.083872 -0.064243 8.03736 10.82103 2.60888 0.054555 -0.012753 0.001218 8.21097 7.42465 5.43955 -0.015724 -0.005529 0.026469 9.32140 7.50587 4.05306 -0.008442 0.037001 -0.008787 7.56782 7.54764 3.77991 -0.045599 -0.112557 -0.058447 3.66836 9.19639 2.94534 -0.040359 -0.036770 -0.035580 3.99672 8.72422 4.62928 -0.004247 0.000918 0.000519 5.12974 8.26560 3.34416 0.002080 0.022017 -0.006265 5.57566 11.65234 1.90439 0.092993 -0.052530 0.075171 3.48980 11.61258 4.77681 0.093355 0.057174 -0.051604 11.44357 11.10101 4.23769 -1.786570 -0.506540 0.713945 11.16995 11.88824 6.59904 0.012306 -0.207959 0.124682 14.49350 8.89886 6.13184 -0.749221 0.157336 -1.045757 13.60720 8.40772 3.90864 -0.520392 -0.166547 -0.317186 10.56974 7.27033 7.05696 0.304101 0.374669 0.275784 12.75857 7.70823 8.13818 -0.246613 0.308767 -0.303474 9.77050 9.49386 8.71213 -0.171273 -0.108830 -0.106653 11.17899 9.76109 9.50648 0.213127 -0.143400 -0.077994 14.29298 11.37852 4.62583 -2.093672 -0.010471 0.328981 12.28500 11.95597 5.42510 3.490933 -2.039373 -1.611402 19.21121 12.92121 8.06389 0.695291 0.194133 0.347400 20.69867 12.79140 6.97866 -0.637985 -0.121476 -0.061227 17.92033 12.48120 4.43262 -0.312313 -0.647929 1.005157 17.11420 12.03161 8.92479 -0.206369 -0.522144 -0.911757 16.90997 10.48752 7.72510 -1.051508 2.017855 1.129667 16.08116 12.18909 7.32273 0.629441 -0.857284 1.154511 17.49005 16.54980 6.55776 0.212072 -0.375475 0.055650 17.57330 15.66770 8.09789 0.034745 -0.072489 -0.117328 16.55206 15.06614 6.77043 0.404189 -0.130899 0.006984 19.02243 15.09648 4.05243 -0.058381 -0.181205 0.332933 20.39718 16.19712 7.27552 0.052610 -0.249202 -0.452056 19.07266 8.34944 4.76538 -0.043026 0.047091 0.352526 19.95318 8.00929 7.06738 -0.147794 -0.138759 -0.164423 15.52339 5.81075 5.68128 0.206757 0.125894 0.001981 16.52806 7.32670 4.00195 0.021505 -0.045076 0.081655 15.58468 8.36920 8.37388 0.046426 -0.100130 -0.190168 16.11574 5.97311 8.28962 0.114170 0.061966 0.018454 17.88252 8.69809 9.65928 0.114937 0.590790 0.269432 18.57115 7.17240 9.65624 0.030996 0.030633 -0.041204 18.55657 5.42684 3.94717 0.016092 0.035617 -0.020569 18.10150 4.43526 5.21322 -0.048943 0.054844 -0.041742 ----------------------------------------------------------------------------------- total drift: 0.022891 0.034191 0.011282 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -377.4465215071 eV energy without entropy= -377.4581173179 energy(sigma->0) = -377.45038678 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.673 1.505 0.013 2.191 2 0.672 1.506 0.017 2.195 3 0.672 1.506 0.017 2.194 4 0.672 1.478 0.013 2.164 5 0.659 1.435 0.014 2.108 6 0.668 1.473 0.016 2.157 7 0.670 0.966 0.334 1.971 8 0.674 0.970 0.325 1.969 9 0.675 0.974 0.299 1.948 10 0.682 0.908 0.190 1.779 11 0.675 0.968 0.234 1.877 12 0.668 0.976 0.361 2.005 13 0.667 0.912 0.288 1.868 14 0.669 0.951 0.273 1.893 15 0.677 0.972 0.233 1.883 16 0.679 0.974 0.231 1.884 17 1.245 2.946 0.010 4.201 18 1.240 2.972 0.006 4.218 19 1.242 2.951 0.010 4.203 20 1.245 2.945 0.010 4.200 21 1.242 2.951 0.009 4.202 22 1.235 2.998 0.005 4.238 23 1.240 2.949 0.010 4.199 24 1.248 2.922 0.010 4.180 25 0.974 2.224 0.007 3.205 26 0.969 2.220 0.014 3.203 27 1.034 1.930 0.009 2.973 28 0.974 2.173 0.006 3.153 29 0.962 2.250 0.014 3.226 30 0.964 2.231 0.014 3.209 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.163 0.002 0.000 0.165 37 0.162 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.153 0.006 0.000 0.159 41 0.154 0.006 0.000 0.160 42 0.140 0.001 0.000 0.141 43 0.147 0.001 0.000 0.147 44 0.141 0.000 0.000 0.142 45 0.150 0.001 0.000 0.151 46 0.148 0.001 0.000 0.149 47 0.148 0.001 0.000 0.148 48 0.161 0.004 0.000 0.166 49 0.160 0.004 0.000 0.164 50 0.142 0.003 0.000 0.145 51 0.103 0.001 0.000 0.105 52 0.160 0.002 0.000 0.162 53 0.155 0.002 0.000 0.157 54 0.142 0.005 0.000 0.147 55 0.156 0.002 0.000 0.158 56 0.147 0.002 0.000 0.149 57 0.152 0.002 0.000 0.154 58 0.159 0.002 0.000 0.161 59 0.161 0.002 0.000 0.163 60 0.159 0.002 0.000 0.161 61 0.152 0.006 0.000 0.157 62 0.152 0.005 0.000 0.158 63 0.149 0.001 0.000 0.150 64 0.151 0.001 0.000 0.152 65 0.150 0.001 0.000 0.151 66 0.151 0.001 0.000 0.151 67 0.151 0.001 0.000 0.151 68 0.151 0.001 0.000 0.151 69 0.164 0.004 0.000 0.169 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 33.00 55.24 3.00 91.23 total amount of memory used by VASP MPI-rank0 563014. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7982. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 663.427 User time (sec): 597.320 System time (sec): 66.107 Elapsed time (sec): 665.576 Maximum memory used (kb): 1292740. Average memory used (kb): N/A Minor page faults: 362646 Major page faults: 0 Voluntary context switches: 11826