./iterations/neb0_image08_iter46_OUTCAR.out output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status: runningvasp.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 04:12:01 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 0.371 0.582 0.411- 32 1.10 31 1.10 8 1.85 7 1.87 2 0.367 0.470 0.557- 35 1.10 36 1.10 34 1.10 7 1.87 3 0.458 0.504 0.393- 37 1.09 39 1.10 38 1.10 8 1.88 4 0.623 0.612 0.352- 52 1.10 53 1.10 13 1.86 12 1.87 5 0.588 0.517 0.504- 55 1.10 57 1.10 56 1.10 12 1.86 6 0.632 0.717 0.506- 59 1.10 58 1.10 60 1.10 13 1.87 7 0.348 0.555 0.522- 18 1.65 17 1.66 1 1.87 2 1.87 8 0.432 0.589 0.407- 20 1.66 19 1.68 1 1.85 3 1.88 9 0.243 0.558 0.556- 43 1.49 42 1.49 18 1.63 25 1.75 10 0.201 0.472 0.698- 45 1.49 44 1.49 27 1.73 25 1.75 11 0.224 0.412 0.515- 46 1.49 47 1.49 26 1.72 25 1.76 12 0.580 0.551 0.390- 22 1.64 21 1.65 5 1.86 4 1.87 13 0.616 0.701 0.387- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.570 0.425 0.250- 64 1.49 63 1.49 22 1.64 28 1.73 15 0.539 0.290 0.316- 66 1.49 65 1.49 30 1.72 28 1.77 16 0.637 0.321 0.318- 67 1.49 68 1.50 29 1.72 28 1.76 17 0.362 0.612 0.598- 33 0.98 7 1.66 18 0.293 0.553 0.515- 9 1.63 7 1.65 19 0.446 0.623 0.506- 40 0.97 8 1.68 20 0.444 0.641 0.324- 41 0.97 8 1.66 21 0.534 0.595 0.385- 54 0.99 12 1.65 22 0.576 0.487 0.321- 12 1.64 14 1.64 23 0.561 0.718 0.376- 61 0.97 13 1.68 24 0.643 0.751 0.317- 62 0.97 13 1.66 25 0.223 0.480 0.590- 9 1.75 10 1.75 11 1.76 26 0.218 0.433 0.405- 48 1.02 49 1.02 11 1.72 27 0.151 0.511 0.718- 50 1.02 51 1.02 10 1.73 28 0.583 0.347 0.294- 14 1.73 16 1.76 15 1.77 29 0.678 0.366 0.266- 69 1.02 70 1.02 16 1.72 30 0.515 0.246 0.229- 71 1.02 72 1.02 15 1.72 31 0.361 0.546 0.359- 1 1.10 32 0.356 0.631 0.394- 1 1.10 33 0.392 0.630 0.588- 17 0.98 34 0.359 0.431 0.507- 2 1.10 35 0.352 0.456 0.620- 2 1.10 36 0.404 0.469 0.567- 2 1.10 37 0.494 0.508 0.390- 3 1.09 38 0.447 0.481 0.330- 3 1.10 39 0.448 0.470 0.446- 3 1.10 40 0.477 0.638 0.511- 19 0.97 41 0.475 0.640 0.305- 20 0.97 42 0.242 0.602 0.636- 9 1.49 43 0.214 0.586 0.484- 9 1.49 44 0.195 0.399 0.712- 10 1.49 45 0.233 0.501 0.764- 10 1.49 46 0.267 0.376 0.521- 11 1.49 47 0.187 0.368 0.542- 11 1.49 48 0.245 0.448 0.369- 26 1.02 49 0.190 0.457 0.383- 26 1.02 50 0.150 0.560 0.733- 27 1.02 51 0.123 0.497 0.684- 27 1.02 52 0.657 0.596 0.367- 4 1.10 53 0.621 0.612 0.278- 4 1.10 54 0.539 0.644 0.380- 21 0.99 55 0.619 0.489 0.509- 5 1.10 56 0.561 0.482 0.521- 5 1.10 57 0.588 0.557 0.555- 5 1.10 58 0.626 0.769 0.524- 6 1.10 59 0.667 0.705 0.517- 6 1.10 60 0.612 0.686 0.552- 6 1.10 61 0.549 0.762 0.373- 23 0.97 62 0.660 0.787 0.343- 24 0.97 63 0.523 0.422 0.222- 14 1.49 64 0.599 0.440 0.173- 14 1.49 65 0.559 0.239 0.377- 15 1.49 66 0.502 0.327 0.359- 15 1.49 67 0.646 0.326 0.415- 16 1.49 68 0.641 0.249 0.289- 16 1.50 69 0.692 0.407 0.297- 29 1.02 70 0.681 0.369 0.199- 29 1.02 71 0.493 0.269 0.188- 30 1.02 72 0.533 0.211 0.195- 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) 0.370687630 0.582149060 0.411447080 0.367388300 0.470089090 0.556705080 0.457740630 0.504411910 0.392530940 0.622584930 0.612284270 0.351578360 0.587767940 0.516983870 0.504269650 0.632035850 0.716722710 0.505951310 0.348226370 0.555346650 0.522099330 0.432039710 0.589422240 0.407215000 0.242889110 0.558161610 0.556346310 0.201268650 0.471697440 0.697772750 0.224206110 0.412281330 0.515101210 0.579785680 0.550533870 0.389767070 0.615993290 0.700942170 0.387467550 0.570129770 0.424921620 0.250396270 0.538979820 0.289779970 0.315763030 0.637020290 0.320555490 0.317586590 0.361610850 0.612008850 0.598239610 0.293258960 0.553021400 0.515367990 0.446152440 0.623207390 0.505948680 0.444062430 0.641086810 0.323761620 0.533552550 0.595037300 0.385412070 0.576165780 0.487064360 0.321130580 0.561343480 0.717543970 0.376428960 0.642510740 0.751222750 0.317249480 0.223487070 0.479868540 0.590277220 0.218131410 0.433194310 0.404557300 0.150845000 0.510680050 0.718149430 0.582500380 0.346802440 0.293534980 0.678117180 0.366497530 0.266237690 0.515222330 0.246357270 0.228715070 0.360729410 0.546487460 0.359135750 0.355622990 0.630604980 0.394336740 0.391536600 0.629927960 0.587888710 0.358833780 0.431448990 0.507267140 0.351632520 0.456123450 0.620312690 0.403713940 0.468953550 0.567011330 0.493997270 0.507817300 0.390443150 0.446634880 0.480826280 0.330181360 0.448445520 0.469989030 0.446329930 0.476873640 0.637761430 0.511251220 0.475081060 0.640132370 0.305382900 0.241517530 0.602444490 0.636467190 0.214247690 0.586282580 0.484390310 0.194633400 0.398613570 0.712065470 0.232872390 0.500906840 0.763667220 0.267453120 0.375675420 0.521034650 0.186561910 0.367777330 0.541796590 0.245180940 0.448191730 0.368885050 0.190217010 0.456977770 0.382703260 0.150116680 0.560347380 0.732779880 0.122880550 0.496902850 0.684399370 0.656718400 0.596351070 0.366612580 0.621173030 0.612125710 0.278180000 0.538981960 0.643752810 0.379987300 0.619192060 0.489174390 0.509207800 0.560685580 0.482196890 0.521263380 0.588273300 0.556817540 0.554752610 0.626195380 0.769341840 0.524311290 0.667454980 0.705083190 0.516772980 0.612403260 0.685791700 0.552474570 0.549281430 0.762324090 0.373086600 0.659995690 0.787147400 0.342918130 0.522687080 0.422472500 0.221872650 0.599253200 0.439995840 0.172744670 0.558828500 0.238720640 0.376706810 0.502001140 0.327236610 0.358962830 0.646485700 0.326246570 0.415073320 0.640800700 0.249095470 0.289246830 0.691690260 0.407056010 0.296610970 0.681115580 0.369310440 0.198869690 0.492716650 0.269040050 0.188035770 0.532500960 0.210586430 0.195122620 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) 0.37068763 0.58214906 0.41144708 0.36738830 0.47008909 0.55670508 0.45774063 0.50441191 0.39253094 0.62258493 0.61228427 0.35157836 0.58776794 0.51698387 0.50426965 0.63203585 0.71672271 0.50595131 0.34822637 0.55534665 0.52209933 0.43203971 0.58942224 0.40721500 0.24288911 0.55816161 0.55634631 0.20126865 0.47169744 0.69777275 0.22420611 0.41228133 0.51510121 0.57978568 0.55053387 0.38976707 0.61599329 0.70094217 0.38746755 0.57012977 0.42492162 0.25039627 0.53897982 0.28977997 0.31576303 0.63702029 0.32055549 0.31758659 0.36161085 0.61200885 0.59823961 0.29325896 0.55302140 0.51536799 0.44615244 0.62320739 0.50594868 0.44406243 0.64108681 0.32376162 0.53355255 0.59503730 0.38541207 0.57616578 0.48706436 0.32113058 0.56134348 0.71754397 0.37642896 0.64251074 0.75122275 0.31724948 0.22348707 0.47986854 0.59027722 0.21813141 0.43319431 0.40455730 0.15084500 0.51068005 0.71814943 0.58250038 0.34680244 0.29353498 0.67811718 0.36649753 0.26623769 0.51522233 0.24635727 0.22871507 0.36072941 0.54648746 0.35913575 0.35562299 0.63060498 0.39433674 0.39153660 0.62992796 0.58788871 0.35883378 0.43144899 0.50726714 0.35163252 0.45612345 0.62031269 0.40371394 0.46895355 0.56701133 0.49399727 0.50781730 0.39044315 0.44663488 0.48082628 0.33018136 0.44844552 0.46998903 0.44632993 0.47687364 0.63776143 0.51125122 0.47508106 0.64013237 0.30538290 0.24151753 0.60244449 0.63646719 0.21424769 0.58628258 0.48439031 0.19463340 0.39861357 0.71206547 0.23287239 0.50090684 0.76366722 0.26745312 0.37567542 0.52103465 0.18656191 0.36777733 0.54179659 0.24518094 0.44819173 0.36888505 0.19021701 0.45697777 0.38270326 0.15011668 0.56034738 0.73277988 0.12288055 0.49690285 0.68439937 0.65671840 0.59635107 0.36661258 0.62117303 0.61212571 0.27818000 0.53898196 0.64375281 0.37998730 0.61919206 0.48917439 0.50920780 0.56068558 0.48219689 0.52126338 0.58827330 0.55681754 0.55475261 0.62619538 0.76934184 0.52431129 0.66745498 0.70508319 0.51677298 0.61240326 0.68579170 0.55247457 0.54928143 0.76232409 0.37308660 0.65999569 0.78714740 0.34291813 0.52268708 0.42247250 0.22187265 0.59925320 0.43999584 0.17274467 0.55882850 0.23872064 0.37670681 0.50200114 0.32723661 0.35896283 0.64648570 0.32624657 0.41507332 0.64080070 0.24909547 0.28924683 0.69169026 0.40705601 0.29661097 0.68111558 0.36931044 0.19886969 0.49271665 0.26904005 0.18803577 0.53250096 0.21058643 0.19512262 position of ions in cartesian coordinates (Angst): 11.12062890 11.64298120 6.17170620 11.02164900 9.40178180 8.35057620 13.73221890 10.08823820 5.88796410 18.67754790 12.24568540 5.27367540 17.63303820 10.33967740 7.56404475 18.96107550 14.33445420 7.58926965 10.44679110 11.10693300 7.83148995 12.96119130 11.78844480 6.10822500 7.28667330 11.16323220 8.34519465 6.03805950 9.43394880 10.46659125 6.72618330 8.24562660 7.72651815 17.39357040 11.01067740 5.84650605 18.47979870 14.01884340 5.81201325 17.10389310 8.49843240 3.75594405 16.16939460 5.79559940 4.73644545 19.11060870 6.41110980 4.76379885 10.84832550 12.24017700 8.97359415 8.79776880 11.06042800 7.73051985 13.38457320 12.46414780 7.58923020 13.32187290 12.82173620 4.85642430 16.00657650 11.90074600 5.78118105 17.28497340 9.74128720 4.81695870 16.84030440 14.35087940 5.64643440 19.27532220 15.02445500 4.75874220 6.70461210 9.59737080 8.85415830 6.54394230 8.66388620 6.06835950 4.52535000 10.21360100 10.77224145 17.47501140 6.93604880 4.40302470 20.34351540 7.32995060 3.99356535 15.45666990 4.92714540 3.43072605 10.82188230 10.92974920 5.38703625 10.66868970 12.61209960 5.91505110 11.74609800 12.59855920 8.81833065 10.76501340 8.62897980 7.60900710 10.54897560 9.12246900 9.30469035 12.11141820 9.37907100 8.50516995 14.81991810 10.15634600 5.85664725 13.39904640 9.61652560 4.95272040 13.45336560 9.39978060 6.69494895 14.30620920 12.75522860 7.66876830 14.25243180 12.80264740 4.58074350 7.24552590 12.04888980 9.54700785 6.42743070 11.72565160 7.26585465 5.83900200 7.97227140 10.68098205 6.98617170 10.01813680 11.45500830 8.02359360 7.51350840 7.81551975 5.59685730 7.35554660 8.12694885 7.35542820 8.96383460 5.53327575 5.70651030 9.13955540 5.74054890 4.50350040 11.20694760 10.99169820 3.68641650 9.93805700 10.26599055 19.70155200 11.92702140 5.49918870 18.63519090 12.24251420 4.17270000 16.16945880 12.87505620 5.69980950 18.57576180 9.78348780 7.63811700 16.82056740 9.64393780 7.81895070 17.64819900 11.13635080 8.32128915 18.78586140 15.38683680 7.86466935 20.02364940 14.10166380 7.75159470 18.37209780 13.71583400 8.28711855 16.47844290 15.24648180 5.59629900 19.79987070 15.74294800 5.14377195 15.68061240 8.44945000 3.32808975 17.97759600 8.79991680 2.59117005 16.76485500 4.77441280 5.65060215 15.06003420 6.54473220 5.38444245 19.39457100 6.52493140 6.22609980 19.22402100 4.98190940 4.33870245 20.75070780 8.14112020 4.44916455 20.43346740 7.38620880 2.98304535 14.78149950 5.38080100 2.82053655 15.97502880 4.21172860 2.92683930 -------------------------------------------------------------------------------------------------------- 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 1508448. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7970. 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 2380 Maximum index for augmentation-charges 4242 (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 : 306 total energy-change (2. order) : 0.1632915E+04 (-0.4228094E+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 = 16633.66317938 -Hartree energ DENC = -22145.88042154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.57345727 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02057834 eigenvalues EBANDS = -925.31189580 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1632.91484983 eV energy without entropy = 1632.89427150 energy(sigma->0) = 1632.90799039 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1327078E+04 (-0.1247327E+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 = 16633.66317938 -Hartree energ DENC = -22145.88042154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.57345727 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.01329131 eigenvalues EBANDS = -2252.35626619 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 305.83660980 eV energy without entropy = 305.84990111 energy(sigma->0) = 305.84104023 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.6549987E+03 (-0.6495654E+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 = 16633.66317938 -Hartree energ DENC = -22145.88042154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.57345727 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02618225 eigenvalues EBANDS = -2907.39448853 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -349.16213897 eV energy without entropy = -349.18832123 energy(sigma->0) = -349.17086639 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.8365303E+02 (-0.8327952E+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 = 16633.66317938 -Hartree energ DENC = -22145.88042154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.57345727 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03216707 eigenvalues EBANDS = -2991.05350735 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.81517298 eV energy without entropy = -432.84734005 energy(sigma->0) = -432.82589534 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.2006979E+01 (-0.2003026E+01) number of electron 183.9999998 magnetization augmentation part 8.2956181 magnetization Broyden mixing: rms(total) = 0.42672E+01 rms(broyden)= 0.42647E+01 rms(prec ) = 0.44265E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16633.66317938 -Hartree energ DENC = -22145.88042154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.57345727 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03246544 eigenvalues EBANDS = -2993.06078511 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.82215237 eV energy without entropy = -434.85461781 energy(sigma->0) = -434.83297418 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4592530E+02 (-0.1474679E+02) number of electron 184.0000005 magnetization augmentation part 6.4248591 magnetization Broyden mixing: rms(total) = 0.20807E+01 rms(broyden)= 0.20799E+01 rms(prec ) = 0.21187E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1584 1.1584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16633.66317938 -Hartree energ DENC = -22571.10318323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.80205624 PAW double counting = 10151.31110109 -10005.83760565 entropy T*S EENTRO = 0.04249342 eigenvalues EBANDS = -2542.01659701 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.89685016 eV energy without entropy = -388.93934358 energy(sigma->0) = -388.91101464 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3537640E+01 (-0.1258439E+01) number of electron 184.0000006 magnetization augmentation part 6.1257049 magnetization Broyden mixing: rms(total) = 0.10361E+01 rms(broyden)= 0.10359E+01 rms(prec ) = 0.10613E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2943 1.2943 1.2943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16633.66317938 -Hartree energ DENC = -22714.15525388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.09733029 PAW double counting = 15125.18543481 -14980.48908669 entropy T*S EENTRO = 0.04906335 eigenvalues EBANDS = -2402.95158333 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.35921046 eV energy without entropy = -385.40827381 energy(sigma->0) = -385.37556491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1419302E+01 (-0.2697856E+00) number of electron 184.0000006 magnetization augmentation part 6.2208421 magnetization Broyden mixing: rms(total) = 0.42333E+00 rms(broyden)= 0.42328E+00 rms(prec ) = 0.44219E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4788 2.2801 1.0782 1.0782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16633.66317938 -Hartree energ DENC = -22786.14785663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.04888875 PAW double counting = 17359.72558829 -17215.25147473 entropy T*S EENTRO = 0.02249004 eigenvalues EBANDS = -2333.24242954 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.93990884 eV energy without entropy = -383.96239888 energy(sigma->0) = -383.94740552 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5758298E+00 (-0.6558523E-01) number of electron 184.0000005 magnetization augmentation part 6.1908532 magnetization Broyden mixing: rms(total) = 0.91457E-01 rms(broyden)= 0.91391E-01 rms(prec ) = 0.11176E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3908 2.2933 1.0214 1.0214 1.2269 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16633.66317938 -Hartree energ DENC = -22869.22193826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.23334324 PAW double counting = 19048.07378378 -18903.91049527 entropy T*S EENTRO = 0.02879852 eigenvalues EBANDS = -2253.47245597 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36407899 eV energy without entropy = -383.39287751 energy(sigma->0) = -383.37367850 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.5333721E-01 (-0.1099546E-01) number of electron 184.0000005 magnetization augmentation part 6.1787551 magnetization Broyden mixing: rms(total) = 0.69100E-01 rms(broyden)= 0.69077E-01 rms(prec ) = 0.85632E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3476 2.2216 1.4915 1.0803 1.0803 0.8644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16633.66317938 -Hartree energ DENC = -22890.94839144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.78979881 PAW double counting = 19112.98636413 -18968.77756124 entropy T*S EENTRO = 0.03004974 eigenvalues EBANDS = -2232.29588677 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31074178 eV energy without entropy = -383.34079152 energy(sigma->0) = -383.32075836 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.2649419E-01 (-0.2920187E-02) number of electron 184.0000005 magnetization augmentation part 6.1800243 magnetization Broyden mixing: rms(total) = 0.46757E-01 rms(broyden)= 0.46705E-01 rms(prec ) = 0.62780E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3577 2.1301 2.1301 1.1154 1.1154 0.8275 0.8275 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16633.66317938 -Hartree energ DENC = -22906.54950569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.02149498 PAW double counting = 19093.85474279 -18949.57495331 entropy T*S EENTRO = 0.02976927 eigenvalues EBANDS = -2216.97068062 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28424759 eV energy without entropy = -383.31401686 energy(sigma->0) = -383.29417068 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.1857210E-01 (-0.5070390E-02) number of electron 184.0000005 magnetization augmentation part 6.1792474 magnetization Broyden mixing: rms(total) = 0.41286E-01 rms(broyden)= 0.41119E-01 rms(prec ) = 0.53456E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3567 2.4765 2.4765 1.0866 1.0866 0.9751 0.9751 0.4201 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16633.66317938 -Hartree energ DENC = -22923.20053166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30853314 PAW double counting = 19084.22509686 -18939.90195425 entropy T*S EENTRO = 0.02831608 eigenvalues EBANDS = -2200.63002062 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26567548 eV energy without entropy = -383.29399156 energy(sigma->0) = -383.27511418 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.1028132E-01 (-0.3419486E-02) number of electron 184.0000005 magnetization augmentation part 6.1762860 magnetization Broyden mixing: rms(total) = 0.20027E-01 rms(broyden)= 0.19893E-01 rms(prec ) = 0.30715E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3788 2.9197 2.5579 1.0057 1.0057 1.1011 1.1011 0.9450 0.3941 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16633.66317938 -Hartree energ DENC = -22938.62219832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.57698469 PAW double counting = 19082.60566020 -18938.25547180 entropy T*S EENTRO = 0.02896107 eigenvalues EBANDS = -2185.49421499 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25539416 eV energy without entropy = -383.28435523 energy(sigma->0) = -383.26504785 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.3262805E-02 (-0.9300294E-03) number of electron 184.0000005 magnetization augmentation part 6.1736259 magnetization Broyden mixing: rms(total) = 0.14798E-01 rms(broyden)= 0.14793E-01 rms(prec ) = 0.22076E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3936 3.2736 2.5017 1.2756 1.2756 1.0510 1.0510 0.9583 0.7556 0.3999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16633.66317938 -Hartree energ DENC = -22951.56952429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.74027660 PAW double counting = 19062.50112764 -18918.13310629 entropy T*S EENTRO = 0.02813195 eigenvalues EBANDS = -2172.73044757 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25865697 eV energy without entropy = -383.28678892 energy(sigma->0) = -383.26803429 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.9717709E-02 (-0.5130499E-03) number of electron 184.0000005 magnetization augmentation part 6.1726816 magnetization Broyden mixing: rms(total) = 0.11162E-01 rms(broyden)= 0.11155E-01 rms(prec ) = 0.16131E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4270 3.6427 2.4755 1.6153 1.0185 1.0185 1.1576 1.1576 0.8924 0.8924 0.3993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16633.66317938 -Hartree energ DENC = -22960.30134885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.81071467 PAW double counting = 19047.10071903 -18902.72636739 entropy T*S EENTRO = 0.02748575 eigenvalues EBANDS = -2164.08446287 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26837468 eV energy without entropy = -383.29586042 energy(sigma->0) = -383.27753659 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1132902E-01 (-0.2115768E-03) number of electron 184.0000005 magnetization augmentation part 6.1725815 magnetization Broyden mixing: rms(total) = 0.56139E-02 rms(broyden)= 0.56093E-02 rms(prec ) = 0.92777E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6163 5.2618 2.5190 2.5190 1.0523 1.0523 1.0919 1.0919 0.9298 0.9306 0.9306 0.3995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16633.66317938 -Hartree energ DENC = -22967.83157917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.85851540 PAW double counting = 19038.12039541 -18893.74279133 entropy T*S EENTRO = 0.02700384 eigenvalues EBANDS = -2156.61613285 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27970370 eV energy without entropy = -383.30670754 energy(sigma->0) = -383.28870498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1018856E-01 (-0.2345556E-03) number of electron 184.0000005 magnetization augmentation part 6.1725884 magnetization Broyden mixing: rms(total) = 0.47897E-02 rms(broyden)= 0.47875E-02 rms(prec ) = 0.63270E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6487 5.8351 2.7702 2.3974 1.0878 1.0878 1.3036 1.0728 1.0728 0.9787 0.9787 0.7995 0.3995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16633.66317938 -Hartree energ DENC = -22974.01655722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.88738187 PAW double counting = 19032.27733642 -18887.89667651 entropy T*S EENTRO = 0.02665387 eigenvalues EBANDS = -2150.47291567 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28989226 eV energy without entropy = -383.31654613 energy(sigma->0) = -383.29877688 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.7697588E-02 (-0.1341017E-03) number of electron 184.0000005 magnetization augmentation part 6.1725644 magnetization Broyden mixing: rms(total) = 0.41075E-02 rms(broyden)= 0.41034E-02 rms(prec ) = 0.50523E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6000 6.0414 2.8042 2.4227 1.3058 1.0948 1.0948 1.1365 1.1365 0.9800 0.9800 0.3994 0.7017 0.7017 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16633.66317938 -Hartree energ DENC = -22975.37660501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.87831223 PAW double counting = 19034.78910709 -18890.40756838 entropy T*S EENTRO = 0.02649206 eigenvalues EBANDS = -2149.11221282 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29758984 eV energy without entropy = -383.32408190 energy(sigma->0) = -383.30642053 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.4088115E-02 (-0.1989829E-04) number of electron 184.0000005 magnetization augmentation part 6.1722919 magnetization Broyden mixing: rms(total) = 0.29825E-02 rms(broyden)= 0.29820E-02 rms(prec ) = 0.37687E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7038 6.7140 3.2320 2.2823 2.2823 0.9811 0.9811 1.2021 1.2021 1.0082 1.0082 0.8827 0.8827 0.7947 0.3995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16633.66317938 -Hartree energ DENC = -22975.89776127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.87489681 PAW double counting = 19039.56493948 -18895.18325514 entropy T*S EENTRO = 0.02641755 eigenvalues EBANDS = -2148.59180036 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30167796 eV energy without entropy = -383.32809551 energy(sigma->0) = -383.31048381 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5462632E-02 (-0.3777726E-04) number of electron 184.0000005 magnetization augmentation part 6.1722120 magnetization Broyden mixing: rms(total) = 0.14745E-02 rms(broyden)= 0.14732E-02 rms(prec ) = 0.19730E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7496 7.3586 3.6468 2.4364 2.4364 1.0325 1.0325 1.1674 1.1674 1.0305 1.0305 0.9643 0.8596 0.8596 0.8216 0.3994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16633.66317938 -Hartree energ DENC = -22976.49294977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.86554602 PAW double counting = 19044.82650680 -18900.44387477 entropy T*S EENTRO = 0.02630169 eigenvalues EBANDS = -2147.99355553 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30714059 eV energy without entropy = -383.33344228 energy(sigma->0) = -383.31590782 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.1933604E-02 (-0.1945390E-04) number of electron 184.0000005 magnetization augmentation part 6.1722267 magnetization Broyden mixing: rms(total) = 0.11692E-02 rms(broyden)= 0.11677E-02 rms(prec ) = 0.14776E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7288 7.5999 3.8789 2.4826 2.4826 0.9925 0.9925 1.1980 1.1980 1.0636 1.0636 1.0704 0.8879 0.8879 0.3994 0.7764 0.6867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16633.66317938 -Hartree energ DENC = -22976.64656360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.86172448 PAW double counting = 19045.44789752 -18901.06463706 entropy T*S EENTRO = 0.02624894 eigenvalues EBANDS = -2147.83862946 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30907420 eV energy without entropy = -383.33532314 energy(sigma->0) = -383.31782384 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.8794758E-03 (-0.3234255E-05) number of electron 184.0000005 magnetization augmentation part 6.1721956 magnetization Broyden mixing: rms(total) = 0.95773E-03 rms(broyden)= 0.95745E-03 rms(prec ) = 0.11803E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7720 7.9266 4.2574 2.5601 2.5601 1.5365 0.9885 0.9885 0.3994 1.2204 1.2204 1.0399 1.0399 0.9730 0.9730 0.8308 0.8308 0.7792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16633.66317938 -Hartree energ DENC = -22976.63206977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.85942269 PAW double counting = 19044.70933576 -18900.32606083 entropy T*S EENTRO = 0.02621586 eigenvalues EBANDS = -2147.85168236 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30995367 eV energy without entropy = -383.33616953 energy(sigma->0) = -383.31869229 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 252 total energy-change (2. order) :-0.7167550E-03 (-0.2686637E-05) number of electron 184.0000005 magnetization augmentation part 6.1721900 magnetization Broyden mixing: rms(total) = 0.51505E-03 rms(broyden)= 0.51486E-03 rms(prec ) = 0.68431E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8270 8.1646 4.9969 2.6566 2.6566 2.1341 1.0000 1.0000 0.3994 1.1942 1.1942 1.0514 1.0514 0.9612 0.9612 0.9258 0.9258 0.8060 0.8060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16633.66317938 -Hartree energ DENC = -22976.62138459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.85845488 PAW double counting = 19044.01264597 -18899.62936656 entropy T*S EENTRO = 0.02617340 eigenvalues EBANDS = -2147.86207851 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31067043 eV energy without entropy = -383.33684383 energy(sigma->0) = -383.31939490 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 268 total energy-change (2. order) :-0.4298371E-03 (-0.2961289E-05) number of electron 184.0000005 magnetization augmentation part 6.1721168 magnetization Broyden mixing: rms(total) = 0.44038E-03 rms(broyden)= 0.43987E-03 rms(prec ) = 0.52354E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8334 8.1854 5.2822 2.7038 2.7038 1.7453 1.7453 1.4024 1.0161 1.0161 0.3994 1.0501 1.0501 1.0863 1.0863 0.9506 0.9506 0.8267 0.8267 0.8067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16633.66317938 -Hartree energ DENC = -22976.60035182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.85855477 PAW double counting = 19043.45230514 -18899.06938311 entropy T*S EENTRO = 0.02613164 eigenvalues EBANDS = -2147.88324186 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31110026 eV energy without entropy = -383.33723190 energy(sigma->0) = -383.31981081 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1587891E-03 (-0.8583112E-06) number of electron 184.0000005 magnetization augmentation part 6.1721231 magnetization Broyden mixing: rms(total) = 0.28890E-03 rms(broyden)= 0.28864E-03 rms(prec ) = 0.34336E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8284 8.3807 5.3635 2.7499 2.5917 2.1520 2.1520 1.0195 1.0195 0.3994 1.1761 1.1761 0.9617 0.9617 0.9979 0.9979 1.0193 1.0193 0.8368 0.8368 0.7558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16633.66317938 -Hartree energ DENC = -22976.59919067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.85865365 PAW double counting = 19043.11048305 -18898.72753152 entropy T*S EENTRO = 0.02612090 eigenvalues EBANDS = -2147.88467944 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31125905 eV energy without entropy = -383.33737995 energy(sigma->0) = -383.31996602 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.7247960E-04 (-0.5732603E-06) number of electron 184.0000005 magnetization augmentation part 6.1721441 magnetization Broyden mixing: rms(total) = 0.31121E-03 rms(broyden)= 0.31105E-03 rms(prec ) = 0.34348E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8193 8.4860 5.5627 3.0053 2.4617 2.4617 2.0390 1.0151 1.0151 1.0412 1.0412 0.3994 1.1710 1.1710 1.0064 1.0064 1.0528 1.0528 0.8315 0.8315 0.7771 0.7771 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16633.66317938 -Hartree energ DENC = -22976.60107294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.85876127 PAW double counting = 19043.06066717 -18898.67770036 entropy T*S EENTRO = 0.02610881 eigenvalues EBANDS = -2147.88298045 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31133153 eV energy without entropy = -383.33744034 energy(sigma->0) = -383.32003447 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.4150810E-04 (-0.2159351E-06) number of electron 184.0000005 magnetization augmentation part 6.1721485 magnetization Broyden mixing: rms(total) = 0.20208E-03 rms(broyden)= 0.20201E-03 rms(prec ) = 0.22652E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8611 8.6875 6.0690 3.5969 2.5075 2.5075 1.9681 1.3325 1.3325 1.0952 1.0952 1.0743 1.0743 0.3994 1.0432 1.0432 0.9199 0.9199 0.9123 0.9123 0.8432 0.8432 0.7681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16633.66317938 -Hartree energ DENC = -22976.59443882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.85883182 PAW double counting = 19043.10067039 -18898.71767033 entropy T*S EENTRO = 0.02610116 eigenvalues EBANDS = -2147.88975224 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31137304 eV energy without entropy = -383.33747420 energy(sigma->0) = -383.32007343 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.3430379E-04 (-0.2388701E-06) number of electron 184.0000005 magnetization augmentation part 6.1721529 magnetization Broyden mixing: rms(total) = 0.13377E-03 rms(broyden)= 0.13363E-03 rms(prec ) = 0.14824E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8484 8.7972 6.2651 3.7224 2.5510 2.5510 2.1314 1.1031 1.1031 0.9948 0.9948 0.3994 1.2922 1.0336 1.0336 1.0638 1.0638 1.0774 1.0060 1.0060 0.8779 0.8779 0.7838 0.7838 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16633.66317938 -Hartree energ DENC = -22976.57965499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.85872396 PAW double counting = 19043.21209453 -18898.82903262 entropy T*S EENTRO = 0.02609490 eigenvalues EBANDS = -2147.90451810 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31140735 eV energy without entropy = -383.33750224 energy(sigma->0) = -383.32010564 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.8765615E-05 (-0.6117401E-07) number of electron 184.0000005 magnetization augmentation part 6.1721529 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16633.66317938 -Hartree energ DENC = -22976.57729346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.85870714 PAW double counting = 19043.22292702 -18898.83988144 entropy T*S EENTRO = 0.02609303 eigenvalues EBANDS = -2147.90685338 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31141611 eV energy without entropy = -383.33750914 energy(sigma->0) = -383.32011379 -------------------------------------------------------------------------------------------------------- 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 -57.0535 2 -57.1674 3 -57.1118 4 -58.0598 5 -57.9321 6 -58.4169 7 -92.7828 8 -92.8557 9 -92.9764 10 -92.7603 11 -92.7295 12 -93.5919 13 -94.0573 14 -93.5086 15 -93.1890 16 -93.2802 17 -79.1329 18 -79.5502 19 -79.8947 20 -79.5736 21 -79.8949 22 -80.2450 23 -81.0990 24 -80.7206 25 -71.8798 26 -72.0934 27 -72.2551 28 -72.3470 29 -72.7885 30 -72.6057 31 -41.2348 32 -41.1531 33 -43.2406 34 -40.9765 35 -40.9424 36 -41.0065 37 -40.9915 38 -41.0065 39 -41.0252 40 -44.2466 41 -43.9089 42 -39.7844 43 -39.6933 44 -39.7976 45 -39.7952 46 -39.7078 47 -39.7416 48 -42.8160 49 -42.8395 50 -42.9605 51 -42.9741 52 -42.2049 53 -42.1385 54 -43.8098 55 -41.7607 56 -41.6968 57 -41.7887 58 -42.2216 59 -42.1973 60 -42.1770 61 -45.4213 62 -45.1250 63 -40.2524 64 -40.2234 65 -40.2255 66 -40.1970 67 -40.2032 68 -40.2172 69 -43.5208 70 -43.4842 71 -43.2896 72 -43.3113 E-fermi : -5.1059 XC(G=0): -1.0242 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.6537 2.00000 2 -25.0256 2.00000 3 -24.5908 2.00000 4 -24.4040 2.00000 5 -24.0726 2.00000 6 -23.8864 2.00000 7 -23.8152 2.00000 8 -23.3435 2.00000 9 -20.9572 2.00000 10 -20.7198 2.00000 11 -20.4373 2.00000 12 -20.2555 2.00000 13 -19.9714 2.00000 14 -19.4602 2.00000 15 -17.7218 2.00000 16 -17.2056 2.00000 17 -16.8479 2.00000 18 -16.7320 2.00000 19 -16.1623 2.00000 20 -15.8858 2.00000 21 -14.4101 2.00000 22 -13.9755 2.00000 23 -13.3774 2.00000 24 -13.2316 2.00000 25 -13.1365 2.00000 26 -12.7680 2.00000 27 -12.7031 2.00000 28 -12.6891 2.00000 29 -12.2169 2.00000 30 -12.0610 2.00000 31 -11.9303 2.00000 32 -11.8017 2.00000 33 -11.7168 2.00000 34 -11.4196 2.00000 35 -11.3314 2.00000 36 -11.2290 2.00000 37 -11.0684 2.00000 38 -10.6424 2.00000 39 -10.5255 2.00000 40 -10.3164 2.00000 41 -10.3041 2.00000 42 -10.1682 2.00000 43 -9.9871 2.00000 44 -9.8464 2.00000 45 -9.8023 2.00000 46 -9.7004 2.00000 47 -9.6375 2.00000 48 -9.5856 2.00000 49 -9.5475 2.00000 50 -9.4926 2.00000 51 -9.2878 2.00000 52 -9.2513 2.00000 53 -9.0829 2.00000 54 -9.0473 2.00000 55 -8.9225 2.00000 56 -8.9109 2.00000 57 -8.8619 2.00000 58 -8.7602 2.00000 59 -8.6335 2.00000 60 -8.6036 2.00000 61 -8.5318 2.00000 62 -8.4377 2.00000 63 -8.3990 2.00000 64 -8.3714 2.00000 65 -8.3456 2.00000 66 -8.1440 2.00000 67 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-0.001774 0.053749 19.11061 6.41111 4.76380 0.035748 -0.008486 0.049094 10.84833 12.24018 8.97359 -0.029576 -0.008858 -0.018051 8.79777 11.06043 7.73052 0.064421 0.043572 0.011116 13.38457 12.46415 7.58923 -0.029261 0.061060 0.023970 13.32187 12.82174 4.85642 0.008854 0.043436 -0.014200 16.00658 11.90075 5.78118 -0.374275 0.097327 0.034360 17.28497 9.74129 4.81696 0.117463 -0.056637 0.027303 16.84030 14.35088 5.64643 -0.060241 -0.075849 -0.052189 19.27532 15.02445 4.75874 0.157606 0.021032 0.084290 6.70461 9.59737 8.85416 -0.001043 0.072836 -0.011185 6.54394 8.66389 6.06836 0.016867 -0.002531 -0.002922 4.52535 10.21360 10.77224 0.004416 -0.003578 0.021973 17.47501 6.93605 4.40302 -0.013034 -0.074084 0.029690 20.34352 7.32995 3.99357 -0.001210 0.021568 0.005472 15.45667 4.92715 3.43073 0.048894 0.044837 0.004243 10.82188 10.92975 5.38704 -0.054267 -0.030854 -0.012810 10.66869 12.61210 5.91505 -0.061086 0.099496 0.001739 11.74610 12.59856 8.81833 0.023428 0.001225 0.017837 10.76501 8.62898 7.60901 -0.000859 0.023779 0.010749 10.54898 9.12247 9.30469 -0.021744 0.005978 -0.002247 12.11142 9.37907 8.50517 -0.032104 0.007592 0.005924 14.81992 10.15635 5.85665 -0.099381 -0.118532 -0.014853 13.39905 9.61653 4.95272 -0.060026 0.050362 -0.112566 13.45337 9.39978 6.69495 -0.082329 0.006989 0.130340 14.30621 12.75523 7.66877 0.088031 -0.075347 0.010411 14.25243 12.80265 4.58074 0.062160 -0.104122 -0.054667 7.24553 12.04889 9.54701 -0.026741 0.021191 0.014709 6.42743 11.72565 7.26585 -0.026507 0.021384 -0.003705 5.83900 7.97227 10.68098 0.006119 -0.009034 0.012863 6.98617 10.01814 11.45501 0.009173 0.004762 0.009748 8.02359 7.51351 7.81552 0.007867 -0.006503 -0.001931 5.59686 7.35555 8.12695 0.001063 -0.011151 -0.001042 7.35543 8.96383 5.53328 -0.008739 0.004899 0.011081 5.70651 9.13956 5.74055 0.005841 0.000945 0.001619 4.50350 11.20695 10.99170 0.000877 -0.002949 -0.002612 3.68642 9.93806 10.26599 0.008957 0.006343 0.004910 19.70155 11.92702 5.49919 0.238199 -0.052432 0.175600 18.63519 12.24251 4.17270 -0.100889 0.052014 -0.148612 16.16946 12.87506 5.69981 -0.044629 0.027849 -0.007308 18.57576 9.78349 7.63812 0.111731 -0.081021 0.053840 16.82057 9.64394 7.81895 -0.042374 0.009706 -0.002801 17.64820 11.13635 8.32129 -0.006416 0.031535 0.004830 18.78586 15.38684 7.86467 0.058741 -0.007963 0.015091 20.02365 14.10166 7.75159 0.036240 0.040860 0.076974 18.37210 13.71583 8.28712 0.031981 0.014117 -0.110041 16.47844 15.24648 5.59630 0.077696 0.095583 -0.017794 19.79987 15.74295 5.14377 0.041158 0.033788 -0.045476 15.68061 8.44945 3.32809 -0.094314 0.007008 -0.018474 17.97760 8.79992 2.59117 0.049546 0.021474 -0.046176 16.76485 4.77441 5.65060 0.011865 0.027137 -0.014968 15.06003 6.54473 5.38444 -0.022233 0.023726 0.000687 19.39457 6.52493 6.22610 0.007333 0.007009 -0.002397 19.22402 4.98191 4.33870 -0.033974 0.037210 -0.010332 20.75071 8.14112 4.44916 0.013067 -0.001106 -0.009348 20.43347 7.38621 2.98305 0.002582 0.009196 -0.005782 14.78150 5.38080 2.82054 -0.019514 0.011093 -0.012684 15.97503 4.21173 2.92684 0.010249 -0.005166 0.002249 ----------------------------------------------------------------------------------- total drift: -0.001333 -0.016590 -0.014487 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.3114161108 eV energy without entropy= -383.3375091432 energy(sigma->0) = -383.32011379 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.505 0.013 2.190 2 0.672 1.503 0.017 2.192 3 0.674 1.510 0.017 2.201 4 0.673 1.500 0.014 2.187 5 0.672 1.510 0.017 2.199 6 0.671 1.505 0.017 2.193 7 0.667 0.959 0.333 1.959 8 0.673 0.962 0.318 1.953 9 0.674 0.967 0.276 1.917 10 0.679 0.982 0.237 1.898 11 0.679 0.980 0.237 1.896 12 0.665 0.970 0.346 1.982 13 0.673 0.960 0.318 1.950 14 0.672 0.966 0.277 1.915 15 0.678 0.980 0.235 1.893 16 0.679 0.979 0.239 1.897 17 1.245 2.945 0.011 4.201 18 1.233 2.981 0.004 4.218 19 1.244 2.947 0.010 4.201 20 1.247 2.942 0.011 4.200 21 1.244 2.966 0.010 4.220 22 1.229 2.988 0.004 4.221 23 1.236 2.973 0.009 4.218 24 1.246 2.944 0.011 4.201 25 0.975 2.190 0.006 3.172 26 0.962 2.240 0.014 3.215 27 0.964 2.232 0.014 3.210 28 0.974 2.195 0.006 3.175 29 0.959 2.243 0.013 3.216 30 0.963 2.236 0.014 3.213 31 0.160 0.002 0.000 0.162 32 0.159 0.002 0.000 0.162 33 0.150 0.006 0.000 0.156 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.164 36 0.162 0.002 0.000 0.164 37 0.164 0.002 0.000 0.166 38 0.162 0.002 0.000 0.164 39 0.163 0.002 0.000 0.165 40 0.155 0.006 0.000 0.161 41 0.155 0.006 0.000 0.161 42 0.152 0.001 0.000 0.152 43 0.153 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 47 0.152 0.001 0.000 0.153 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 0.161 0.002 0.000 0.163 53 0.159 0.002 0.000 0.161 54 0.144 0.006 0.000 0.151 55 0.162 0.002 0.000 0.165 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 0.162 0.002 0.000 0.164 60 0.160 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 0.153 0.001 0.000 0.153 64 0.153 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 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.87 3.05 92.02 total amount of memory used by VASP MPI-rank0 1508448. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7970. 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): 309.902 User time (sec): 305.248 System time (sec): 4.654 Elapsed time (sec): 310.059 Maximum memory used (kb): 2888096. Average memory used (kb): N/A Minor page faults: 217019 Major page faults: 0 Voluntary context switches: 3833