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 01:47:57 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 0.216 0.527 0.327- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.268 0.397 0.278- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.137 0.456 0.228- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.645 0.639 0.486- 53 1.10 52 1.10 13 1.86 12 1.87 5 0.550 0.582 0.490- 56 1.09 55 1.10 57 1.10 12 1.86 6 0.595 0.776 0.486- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.270 0.490 0.285- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.169 0.535 0.246- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.361 0.539 0.361- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.449 0.474 0.361- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.375 0.422 0.486- 47 1.49 46 1.49 26 1.72 25 1.75 12 0.606 0.575 0.438- 22 1.64 21 1.66 5 1.86 4 1.87 13 0.642 0.726 0.441- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.635 0.423 0.434- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.571 0.321 0.364- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.565 0.367 0.559- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.282 0.523 0.187- 33 0.98 7 1.65 18 0.310 0.510 0.356- 9 1.65 7 1.65 19 0.193 0.561 0.152- 40 0.97 8 1.68 20 0.134 0.596 0.273- 41 0.97 8 1.67 21 0.602 0.584 0.329- 54 0.98 12 1.66 22 0.625 0.500 0.462- 14 1.64 12 1.64 23 0.638 0.715 0.330- 61 0.97 13 1.68 24 0.690 0.767 0.457- 62 0.97 13 1.67 25 0.395 0.476 0.403- 10 1.74 9 1.75 11 1.75 26 0.346 0.460 0.571- 49 1.02 48 1.02 11 1.72 27 0.469 0.555 0.364- 51 1.02 50 1.02 10 1.73 28 0.590 0.370 0.452- 14 1.74 15 1.75 16 1.76 29 0.601 0.386 0.646- 69 1.02 70 1.02 16 1.72 30 0.606 0.258 0.326- 71 1.02 72 1.02 15 1.73 31 0.204 0.498 0.385- 1 1.10 32 0.223 0.578 0.351- 1 1.10 33 0.257 0.543 0.156- 17 0.98 34 0.262 0.374 0.344- 2 1.10 35 0.299 0.378 0.251- 2 1.10 36 0.241 0.380 0.233- 2 1.10 37 0.111 0.462 0.178- 3 1.10 38 0.122 0.438 0.290- 3 1.10 39 0.160 0.416 0.204- 3 1.10 40 0.175 0.584 0.108- 19 0.97 41 0.105 0.584 0.299- 20 0.97 42 0.377 0.559 0.271- 9 1.49 43 0.360 0.598 0.422- 9 1.49 44 0.474 0.423 0.414- 10 1.50 45 0.452 0.457 0.264- 10 1.49 46 0.344 0.373 0.445- 11 1.49 47 0.415 0.388 0.525- 11 1.49 48 0.315 0.476 0.560- 26 1.02 49 0.362 0.490 0.615- 26 1.02 50 0.495 0.569 0.322- 27 1.02 51 0.475 0.577 0.424- 27 1.02 52 0.640 0.641 0.559- 4 1.10 53 0.679 0.620 0.473- 4 1.10 54 0.615 0.626 0.307- 21 0.98 55 0.549 0.572 0.562- 5 1.10 56 0.530 0.543 0.458- 5 1.09 57 0.534 0.631 0.477- 5 1.10 58 0.594 0.827 0.456- 6 1.10 59 0.597 0.782 0.559- 6 1.10 60 0.563 0.752 0.471- 6 1.10 61 0.646 0.752 0.293- 23 0.97 62 0.690 0.802 0.501- 24 0.97 63 0.647 0.418 0.338- 14 1.50 64 0.675 0.402 0.489- 14 1.49 65 0.529 0.289 0.397- 15 1.49 66 0.562 0.364 0.285- 15 1.49 67 0.528 0.417 0.566- 16 1.49 68 0.548 0.298 0.571- 16 1.49 69 0.607 0.434 0.661- 29 1.02 70 0.628 0.357 0.659- 29 1.02 71 0.630 0.270 0.282- 30 1.02 72 0.615 0.221 0.368- 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) 0.215593200 0.526793600 0.326796310 0.267579150 0.396629650 0.278046130 0.137337280 0.455532340 0.228081040 0.644905470 0.639199170 0.485761480 0.549862690 0.582158960 0.490054520 0.594667580 0.776147370 0.485669540 0.269530790 0.489817130 0.285076660 0.168904400 0.535214190 0.245811010 0.360987620 0.539078950 0.361069180 0.449302500 0.473840400 0.360527920 0.375275570 0.421870060 0.485793990 0.605888820 0.575475550 0.438444900 0.642258590 0.725682740 0.440905490 0.635444760 0.422514230 0.434349870 0.570606310 0.321110580 0.363952130 0.565342240 0.367084200 0.558900420 0.282085460 0.522773850 0.187173980 0.309515360 0.510186900 0.355893150 0.193422450 0.561220900 0.151633710 0.133548230 0.596257260 0.272858870 0.602476170 0.583611050 0.328722430 0.624936480 0.500430530 0.462148410 0.638065940 0.714835300 0.330417230 0.689800810 0.767093400 0.456657520 0.395423600 0.475961490 0.402953870 0.346173350 0.459669610 0.571041450 0.469256480 0.554792260 0.363691790 0.590106310 0.370344470 0.452370740 0.600700080 0.385844130 0.645518100 0.605521200 0.258379990 0.326442710 0.203988380 0.498177830 0.385272620 0.223456060 0.577622620 0.350966660 0.256604790 0.543013600 0.156441310 0.262409940 0.373602040 0.343842430 0.299284870 0.377549490 0.251296660 0.240793620 0.379534790 0.233368030 0.110824940 0.461776120 0.178032900 0.121811990 0.437831770 0.290304480 0.159754640 0.415738180 0.204490080 0.174890250 0.584209830 0.108393630 0.105153960 0.583993340 0.298910130 0.377350360 0.558990150 0.271307600 0.359875320 0.597820310 0.422154640 0.474172330 0.422737190 0.414086800 0.452253650 0.456598180 0.264309840 0.343902560 0.372771630 0.445277770 0.414827550 0.387658600 0.524716750 0.314579760 0.476191790 0.559952290 0.362193920 0.490114040 0.614920960 0.494508840 0.568805150 0.321922830 0.474908490 0.576687590 0.423814990 0.640475430 0.640548650 0.558767180 0.678872630 0.620424950 0.473382210 0.615072240 0.625726620 0.306533140 0.548923110 0.571898610 0.561855380 0.529561910 0.543390990 0.458358050 0.534160970 0.630946040 0.476842230 0.593891420 0.826582530 0.456273260 0.596711690 0.781674350 0.558629890 0.562581460 0.752036370 0.470524610 0.645976580 0.752314690 0.292500500 0.690199550 0.802129990 0.501275140 0.646948820 0.417574560 0.337539910 0.674621020 0.402302460 0.489132480 0.528817440 0.289253970 0.396820170 0.562382240 0.364030950 0.284504820 0.528177140 0.416558400 0.565562250 0.548209900 0.297583840 0.570754240 0.607162620 0.434333220 0.660882010 0.627632260 0.356780320 0.659063230 0.630166220 0.269585110 0.282280470 0.615068140 0.220651840 0.367778980 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) 0.21559320 0.52679360 0.32679631 0.26757915 0.39662965 0.27804613 0.13733728 0.45553234 0.22808104 0.64490547 0.63919917 0.48576148 0.54986269 0.58215896 0.49005452 0.59466758 0.77614737 0.48566954 0.26953079 0.48981713 0.28507666 0.16890440 0.53521419 0.24581101 0.36098762 0.53907895 0.36106918 0.44930250 0.47384040 0.36052792 0.37527557 0.42187006 0.48579399 0.60588882 0.57547555 0.43844490 0.64225859 0.72568274 0.44090549 0.63544476 0.42251423 0.43434987 0.57060631 0.32111058 0.36395213 0.56534224 0.36708420 0.55890042 0.28208546 0.52277385 0.18717398 0.30951536 0.51018690 0.35589315 0.19342245 0.56122090 0.15163371 0.13354823 0.59625726 0.27285887 0.60247617 0.58361105 0.32872243 0.62493648 0.50043053 0.46214841 0.63806594 0.71483530 0.33041723 0.68980081 0.76709340 0.45665752 0.39542360 0.47596149 0.40295387 0.34617335 0.45966961 0.57104145 0.46925648 0.55479226 0.36369179 0.59010631 0.37034447 0.45237074 0.60070008 0.38584413 0.64551810 0.60552120 0.25837999 0.32644271 0.20398838 0.49817783 0.38527262 0.22345606 0.57762262 0.35096666 0.25660479 0.54301360 0.15644131 0.26240994 0.37360204 0.34384243 0.29928487 0.37754949 0.25129666 0.24079362 0.37953479 0.23336803 0.11082494 0.46177612 0.17803290 0.12181199 0.43783177 0.29030448 0.15975464 0.41573818 0.20449008 0.17489025 0.58420983 0.10839363 0.10515396 0.58399334 0.29891013 0.37735036 0.55899015 0.27130760 0.35987532 0.59782031 0.42215464 0.47417233 0.42273719 0.41408680 0.45225365 0.45659818 0.26430984 0.34390256 0.37277163 0.44527777 0.41482755 0.38765860 0.52471675 0.31457976 0.47619179 0.55995229 0.36219392 0.49011404 0.61492096 0.49450884 0.56880515 0.32192283 0.47490849 0.57668759 0.42381499 0.64047543 0.64054865 0.55876718 0.67887263 0.62042495 0.47338221 0.61507224 0.62572662 0.30653314 0.54892311 0.57189861 0.56185538 0.52956191 0.54339099 0.45835805 0.53416097 0.63094604 0.47684223 0.59389142 0.82658253 0.45627326 0.59671169 0.78167435 0.55862989 0.56258146 0.75203637 0.47052461 0.64597658 0.75231469 0.29250050 0.69019955 0.80212999 0.50127514 0.64694882 0.41757456 0.33753991 0.67462102 0.40230246 0.48913248 0.52881744 0.28925397 0.39682017 0.56238224 0.36403095 0.28450482 0.52817714 0.41655840 0.56556225 0.54820990 0.29758384 0.57075424 0.60716262 0.43433322 0.66088201 0.62763226 0.35678032 0.65906323 0.63016622 0.26958511 0.28228047 0.61506814 0.22065184 0.36777898 position of ions in cartesian coordinates (Angst): 6.46779600 10.53587200 4.90194465 8.02737450 7.93259300 4.17069195 4.12011840 9.11064680 3.42121560 19.34716410 12.78398340 7.28642220 16.49588070 11.64317920 7.35081780 17.84002740 15.52294740 7.28504310 8.08592370 9.79634260 4.27614990 5.06713200 10.70428380 3.68716515 10.82962860 10.78157900 5.41603770 13.47907500 9.47680800 5.40791880 11.25826710 8.43740120 7.28690985 18.17666460 11.50951100 6.57667350 19.26775770 14.51365480 6.61358235 19.06334280 8.45028460 6.51524805 17.11818930 6.42221160 5.45928195 16.96026720 7.34168400 8.38350630 8.46256380 10.45547700 2.80760970 9.28546080 10.20373800 5.33839725 5.80267350 11.22441800 2.27450565 4.00644690 11.92514520 4.09288305 18.07428510 11.67222100 4.93083645 18.74809440 10.00861060 6.93222615 19.14197820 14.29670600 4.95625845 20.69402430 15.34186800 6.84986280 11.86270800 9.51922980 6.04430805 10.38520050 9.19339220 8.56562175 14.07769440 11.09584520 5.45537685 17.70318930 7.40688940 6.78556110 18.02100240 7.71688260 9.68277150 18.16563600 5.16759980 4.89664065 6.11965140 9.96355660 5.77908930 6.70368180 11.55245240 5.26449990 7.69814370 10.86027200 2.34661965 7.87229820 7.47204080 5.15763645 8.97854610 7.55098980 3.76944990 7.22380860 7.59069580 3.50052045 3.32474820 9.23552240 2.67049350 3.65435970 8.75663540 4.35456720 4.79263920 8.31476360 3.06735120 5.24670750 11.68419660 1.62590445 3.15461880 11.67986680 4.48365195 11.32051080 11.17980300 4.06961400 10.79625960 11.95640620 6.33231960 14.22516990 8.45474380 6.21130200 13.56760950 9.13196360 3.96464760 10.31707680 7.45543260 6.67916655 12.44482650 7.75317200 7.87075125 9.43739280 9.52383580 8.39928435 10.86581760 9.80228080 9.22381440 14.83526520 11.37610300 4.82884245 14.24725470 11.53375180 6.35722485 19.21426290 12.81097300 8.38150770 20.36617890 12.40849900 7.10073315 18.45216720 12.51453240 4.59799710 16.46769330 11.43797220 8.42783070 15.88685730 10.86781980 6.87537075 16.02482910 12.61892080 7.15263345 17.81674260 16.53165060 6.84409890 17.90135070 15.63348700 8.37944835 16.87744380 15.04072740 7.05786915 19.37929740 15.04629380 4.38750750 20.70598650 16.04259980 7.51912710 19.40846460 8.35149120 5.06309865 20.23863060 8.04604920 7.33698720 15.86452320 5.78507940 5.95230255 16.87146720 7.28061900 4.26757230 15.84531420 8.33116800 8.48343375 16.44629700 5.95167680 8.56131360 18.21487860 8.68666440 9.91323015 18.82896780 7.13560640 9.88594845 18.90498660 5.39170220 4.23420705 18.45204420 4.41303680 5.51668470 -------------------------------------------------------------------------------------------------------- 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 563027. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7995. 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 2397 Maximum index for augmentation-charges 1426 (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) : 0.1451435E+04 (-0.4422823E+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 = 14857.93798918 -Hartree energ DENC = -20373.22812972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.27723419 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00230827 eigenvalues EBANDS = -1103.39947760 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1451.43525997 eV energy without entropy = 1451.43756824 energy(sigma->0) = 1451.43602939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1223657E+04 (-0.1147429E+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 = 14857.93798918 -Hartree energ DENC = -20373.22812972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.27723419 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05620714 eigenvalues EBANDS = -2327.11450951 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 227.77874346 eV energy without entropy = 227.72253632 energy(sigma->0) = 227.76000775 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5932217E+03 (-0.5899220E+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 = 14857.93798918 -Hartree energ DENC = -20373.22812972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.27723419 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03069637 eigenvalues EBANDS = -2920.31065509 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.44291289 eV energy without entropy = -365.47360926 energy(sigma->0) = -365.45314501 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6781873E+02 (-0.6756567E+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 = 14857.93798918 -Hartree energ DENC = -20373.22812972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.27723419 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03899228 eigenvalues EBANDS = -2988.13768280 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.26164469 eV energy without entropy = -433.30063697 energy(sigma->0) = -433.27464211 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1483678E+01 (-0.1481210E+01) number of electron 184.0000003 magnetization augmentation part 8.2880547 magnetization Broyden mixing: rms(total) = 0.42683E+01 rms(broyden)= 0.42658E+01 rms(prec ) = 0.44281E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.93798918 -Hartree energ DENC = -20373.22812972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.27723419 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03943324 eigenvalues EBANDS = -2989.62180181 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.74532273 eV energy without entropy = -434.78475598 energy(sigma->0) = -434.75846715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4587288E+02 (-0.1484915E+02) number of electron 183.9999996 magnetization augmentation part 6.3907853 magnetization Broyden mixing: rms(total) = 0.20835E+01 rms(broyden)= 0.20827E+01 rms(prec ) = 0.21217E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1513 1.1513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.93798918 -Hartree energ DENC = -20801.79397525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.53947940 PAW double counting = 10139.79495533 -9994.31340190 entropy T*S EENTRO = 0.04510758 eigenvalues EBANDS = -2535.32430049 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.87244057 eV energy without entropy = -388.91754815 energy(sigma->0) = -388.88747643 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3443926E+01 (-0.1325096E+01) number of electron 183.9999997 magnetization augmentation part 6.1007200 magnetization Broyden mixing: rms(total) = 0.10414E+01 rms(broyden)= 0.10412E+01 rms(prec ) = 0.10666E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2885 1.2885 1.2885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.93798918 -Hartree energ DENC = -20944.66863619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.71054589 PAW double counting = 15057.90925880 -14913.15171248 entropy T*S EENTRO = 0.02828158 eigenvalues EBANDS = -2396.43594724 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.42851488 eV energy without entropy = -385.45679645 energy(sigma->0) = -385.43794207 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1464986E+01 (-0.2079989E+00) number of electron 183.9999998 magnetization augmentation part 6.1966174 magnetization Broyden mixing: rms(total) = 0.42977E+00 rms(broyden)= 0.42971E+00 rms(prec ) = 0.44861E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4706 2.2668 1.0725 1.0725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.93798918 -Hartree energ DENC = -21018.72694825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.69297272 PAW double counting = 17298.14132811 -17153.59879073 entropy T*S EENTRO = 0.04366023 eigenvalues EBANDS = -2324.69544593 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.96352908 eV energy without entropy = -384.00718931 energy(sigma->0) = -383.97808249 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5550711E+00 (-0.8177962E-01) number of electron 183.9999998 magnetization augmentation part 6.1690264 magnetization Broyden mixing: rms(total) = 0.10738E+00 rms(broyden)= 0.10724E+00 rms(prec ) = 0.12734E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3272 2.3194 0.9964 0.9964 0.9969 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.93798918 -Hartree energ DENC = -21101.64451802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.83270723 PAW double counting = 18981.97161921 -18837.73694547 entropy T*S EENTRO = 0.04013669 eigenvalues EBANDS = -2245.05115240 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40845798 eV energy without entropy = -383.44859467 energy(sigma->0) = -383.42183688 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.6404527E-01 (-0.1477313E-01) number of electron 183.9999998 magnetization augmentation part 6.1573873 magnetization Broyden mixing: rms(total) = 0.97501E-01 rms(broyden)= 0.97390E-01 rms(prec ) = 0.11485E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2042 2.2762 1.2434 0.9508 0.9508 0.5995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.93798918 -Hartree energ DENC = -21121.11970071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.37472660 PAW double counting = 19075.21455595 -18930.95617004 entropy T*S EENTRO = 0.05223009 eigenvalues EBANDS = -2226.08974937 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.34441271 eV energy without entropy = -383.39664280 energy(sigma->0) = -383.36182274 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.9897122E-02 (-0.2398088E-01) number of electron 183.9999998 magnetization augmentation part 6.1593098 magnetization Broyden mixing: rms(total) = 0.86854E-01 rms(broyden)= 0.86632E-01 rms(prec ) = 0.10254E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1469 2.2296 1.4983 1.0558 1.0558 0.6837 0.3581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.93798918 -Hartree energ DENC = -21130.26273653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.49536994 PAW double counting = 19056.56744805 -18912.26769037 entropy T*S EENTRO = 0.05222921 eigenvalues EBANDS = -2217.09883066 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33451558 eV energy without entropy = -383.38674480 energy(sigma->0) = -383.35192532 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2848782E-01 (-0.3213130E-02) number of electron 183.9999998 magnetization augmentation part 6.1566239 magnetization Broyden mixing: rms(total) = 0.65718E-01 rms(broyden)= 0.65675E-01 rms(prec ) = 0.80581E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2115 2.1624 2.1624 1.1486 1.1486 0.9328 0.4630 0.4630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.93798918 -Hartree energ DENC = -21143.03162806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.72682236 PAW double counting = 19058.63816725 -18914.29766434 entropy T*S EENTRO = 0.05235443 eigenvalues EBANDS = -2204.57377419 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30602777 eV energy without entropy = -383.35838219 energy(sigma->0) = -383.32347924 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1202938E-01 (-0.1231304E-01) number of electron 183.9999998 magnetization augmentation part 6.1564652 magnetization Broyden mixing: rms(total) = 0.80836E-01 rms(broyden)= 0.80701E-01 rms(prec ) = 0.91263E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1650 2.3613 2.3613 1.0902 1.0902 0.7878 0.7878 0.4208 0.4208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.93798918 -Hartree energ DENC = -21162.30661283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.03563622 PAW double counting = 19045.80179616 -18901.40895674 entropy T*S EENTRO = 0.05313277 eigenvalues EBANDS = -2185.64868874 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29399839 eV energy without entropy = -383.34713116 energy(sigma->0) = -383.31170931 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1238227E-01 (-0.3529320E-02) number of electron 183.9999998 magnetization augmentation part 6.1524337 magnetization Broyden mixing: rms(total) = 0.36093E-01 rms(broyden)= 0.35894E-01 rms(prec ) = 0.45705E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1523 2.4897 2.4897 1.0876 1.0876 0.8451 0.8451 0.5356 0.5356 0.4542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.93798918 -Hartree energ DENC = -21170.31842538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16487912 PAW double counting = 19037.88280227 -18893.47756074 entropy T*S EENTRO = 0.04990629 eigenvalues EBANDS = -2177.76291245 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28161612 eV energy without entropy = -383.33152241 energy(sigma->0) = -383.29825155 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2089055E-02 (-0.2926625E-02) number of electron 183.9999998 magnetization augmentation part 6.1508578 magnetization Broyden mixing: rms(total) = 0.29274E-01 rms(broyden)= 0.29114E-01 rms(prec ) = 0.37355E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1658 3.0064 2.5519 1.1118 1.1118 0.9919 0.7028 0.7028 0.5255 0.5255 0.4275 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.93798918 -Hartree energ DENC = -21179.20405782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28642041 PAW double counting = 19031.52265068 -18887.10631514 entropy T*S EENTRO = 0.05141126 eigenvalues EBANDS = -2169.01350934 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28370518 eV energy without entropy = -383.33511643 energy(sigma->0) = -383.30084226 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1057189E-02 (-0.1322142E-02) number of electron 183.9999998 magnetization augmentation part 6.1499395 magnetization Broyden mixing: rms(total) = 0.16958E-01 rms(broyden)= 0.16889E-01 rms(prec ) = 0.23323E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1643 3.1993 2.5171 1.1602 1.1602 1.1007 0.8026 0.8026 0.7253 0.4637 0.4637 0.4118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.93798918 -Hartree energ DENC = -21189.50032136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41828123 PAW double counting = 19018.51609558 -18874.08267097 entropy T*S EENTRO = 0.04992131 eigenvalues EBANDS = -2158.86576293 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28476236 eV energy without entropy = -383.33468368 energy(sigma->0) = -383.30140280 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7248154E-02 (-0.3683609E-03) number of electron 183.9999998 magnetization augmentation part 6.1498063 magnetization Broyden mixing: rms(total) = 0.99567E-02 rms(broyden)= 0.99480E-02 rms(prec ) = 0.15438E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2529 3.9285 2.4795 1.3896 1.3896 1.0349 1.0349 0.8034 0.8034 0.8155 0.4728 0.4728 0.4105 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.93798918 -Hartree energ DENC = -21195.57776368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.46754479 PAW double counting = 19009.62300227 -18865.18731673 entropy T*S EENTRO = 0.05026505 eigenvalues EBANDS = -2152.84743699 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29201052 eV energy without entropy = -383.34227557 energy(sigma->0) = -383.30876553 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1279154E-01 (-0.3387030E-03) number of electron 183.9999998 magnetization augmentation part 6.1493697 magnetization Broyden mixing: rms(total) = 0.93965E-02 rms(broyden)= 0.93787E-02 rms(prec ) = 0.11928E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3832 4.9512 2.5152 2.4446 1.3119 1.0785 1.0785 0.8437 0.8437 0.8787 0.6800 0.4721 0.4721 0.4118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.93798918 -Hartree energ DENC = -21206.11057513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.53607203 PAW double counting = 18993.75112152 -18849.30886750 entropy T*S EENTRO = 0.05038699 eigenvalues EBANDS = -2142.40263474 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30480206 eV energy without entropy = -383.35518904 energy(sigma->0) = -383.32159772 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1045160E-01 (-0.2467954E-03) number of electron 183.9999998 magnetization augmentation part 6.1491995 magnetization Broyden mixing: rms(total) = 0.77862E-02 rms(broyden)= 0.77808E-02 rms(prec ) = 0.91030E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4005 5.5899 2.5604 2.5196 1.0707 1.0707 1.1978 1.0677 1.0677 0.7449 0.7449 0.4725 0.4725 0.6155 0.4115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.93798918 -Hartree energ DENC = -21211.53671253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.55792555 PAW double counting = 18990.84668482 -18846.40535503 entropy T*S EENTRO = 0.05062631 eigenvalues EBANDS = -2137.00811755 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31525365 eV energy without entropy = -383.36587996 energy(sigma->0) = -383.33212909 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4401786E-02 (-0.6441957E-04) number of electron 183.9999998 magnetization augmentation part 6.1488925 magnetization Broyden mixing: rms(total) = 0.74855E-02 rms(broyden)= 0.74641E-02 rms(prec ) = 0.83806E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3838 5.6282 2.7303 2.5416 1.1271 1.1271 1.1367 1.0084 1.0084 0.8192 0.8192 0.7280 0.7280 0.4721 0.4721 0.4109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.93798918 -Hartree energ DENC = -21212.68303102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.55743695 PAW double counting = 18991.91645785 -18847.47499999 entropy T*S EENTRO = 0.05040315 eigenvalues EBANDS = -2135.86561716 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31965544 eV energy without entropy = -383.37005859 energy(sigma->0) = -383.33645649 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3923797E-02 (-0.1904446E-04) number of electron 183.9999998 magnetization augmentation part 6.1489328 magnetization Broyden mixing: rms(total) = 0.33036E-02 rms(broyden)= 0.32961E-02 rms(prec ) = 0.40484E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4676 6.4735 2.9904 2.4031 1.7179 1.2164 1.2164 1.0772 1.0772 0.8226 0.8226 0.8076 0.8076 0.6942 0.4721 0.4721 0.4110 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.93798918 -Hartree energ DENC = -21213.31677224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.55428867 PAW double counting = 18997.63147987 -18853.19044236 entropy T*S EENTRO = 0.05042747 eigenvalues EBANDS = -2135.23225542 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32357924 eV energy without entropy = -383.37400671 energy(sigma->0) = -383.34038839 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5962480E-02 (-0.5151329E-04) number of electron 183.9999998 magnetization augmentation part 6.1491735 magnetization Broyden mixing: rms(total) = 0.42797E-02 rms(broyden)= 0.42674E-02 rms(prec ) = 0.48468E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4973 6.9744 3.2684 2.2774 2.2774 1.0436 1.0436 1.1825 1.1147 0.8883 0.8883 0.8745 0.7753 0.7753 0.7156 0.4722 0.4722 0.4110 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.93798918 -Hartree energ DENC = -21214.22673204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.54321620 PAW double counting = 19002.15419187 -18857.71113995 entropy T*S EENTRO = 0.05030645 eigenvalues EBANDS = -2134.31907903 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32954172 eV energy without entropy = -383.37984817 energy(sigma->0) = -383.34631053 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.2276454E-02 (-0.1838742E-04) number of electron 183.9999998 magnetization augmentation part 6.1490217 magnetization Broyden mixing: rms(total) = 0.23032E-02 rms(broyden)= 0.22951E-02 rms(prec ) = 0.25882E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5107 7.1929 3.4355 2.3558 2.3558 1.2171 1.2171 1.0645 1.0645 1.0655 1.0655 0.9214 0.7717 0.7717 0.4722 0.4722 0.4110 0.6691 0.6691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.93798918 -Hartree energ DENC = -21214.52508947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.54035941 PAW double counting = 19003.81907734 -18859.37594386 entropy T*S EENTRO = 0.05035059 eigenvalues EBANDS = -2134.02026696 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33181817 eV energy without entropy = -383.38216876 energy(sigma->0) = -383.34860170 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1297294E-02 (-0.7514973E-05) number of electron 183.9999998 magnetization augmentation part 6.1488711 magnetization Broyden mixing: rms(total) = 0.17544E-02 rms(broyden)= 0.17527E-02 rms(prec ) = 0.20079E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5200 7.3694 3.7779 2.4291 2.4291 1.2015 1.2015 1.0385 1.0385 1.1451 1.1451 1.0517 0.7959 0.7959 0.4722 0.4722 0.4110 0.7023 0.7023 0.7007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.93798918 -Hartree energ DENC = -21214.62713648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.53753080 PAW double counting = 19003.03355061 -18858.59027225 entropy T*S EENTRO = 0.05038959 eigenvalues EBANDS = -2133.91687251 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33311546 eV energy without entropy = -383.38350506 energy(sigma->0) = -383.34991200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.8239013E-03 (-0.2648736E-05) number of electron 183.9999998 magnetization augmentation part 6.1488228 magnetization Broyden mixing: rms(total) = 0.70402E-03 rms(broyden)= 0.69955E-03 rms(prec ) = 0.88208E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5835 7.8963 4.2836 2.4787 2.4787 1.5822 1.0685 1.0685 1.1881 1.1881 1.2056 1.2056 0.8054 0.8054 0.4722 0.4722 0.4110 0.8558 0.7333 0.7333 0.7383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.93798918 -Hartree energ DENC = -21214.69259402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.53590867 PAW double counting = 19002.85071155 -18858.40748026 entropy T*S EENTRO = 0.05037906 eigenvalues EBANDS = -2133.85055914 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33393937 eV energy without entropy = -383.38431842 energy(sigma->0) = -383.35073239 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.8243484E-03 (-0.4034089E-05) number of electron 183.9999998 magnetization augmentation part 6.1488360 magnetization Broyden mixing: rms(total) = 0.67119E-03 rms(broyden)= 0.66884E-03 rms(prec ) = 0.77214E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5804 8.0218 4.6679 2.5252 2.5252 1.7239 1.0954 1.0954 1.2303 1.2303 1.0670 1.0670 0.4722 0.4722 0.4110 0.8394 0.8394 0.8367 0.8367 0.7430 0.7430 0.7445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.93798918 -Hartree energ DENC = -21214.78448370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.53498226 PAW double counting = 19002.21046768 -18857.76735958 entropy T*S EENTRO = 0.05035091 eigenvalues EBANDS = -2133.75841606 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33476371 eV energy without entropy = -383.38511462 energy(sigma->0) = -383.35154735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1999706E-03 (-0.4362134E-06) number of electron 183.9999998 magnetization augmentation part 6.1488340 magnetization Broyden mixing: rms(total) = 0.36877E-03 rms(broyden)= 0.36854E-03 rms(prec ) = 0.44912E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6118 8.2564 4.8906 2.5941 2.5941 1.5992 1.5992 1.1574 1.1574 1.1776 1.1776 1.0743 1.0743 0.9910 0.9910 0.7962 0.7962 0.7255 0.7255 0.7271 0.4722 0.4722 0.4110 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.93798918 -Hartree energ DENC = -21214.80165495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.53487376 PAW double counting = 19002.23681089 -18857.79380632 entropy T*S EENTRO = 0.05036498 eigenvalues EBANDS = -2133.74124681 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33496368 eV energy without entropy = -383.38532867 energy(sigma->0) = -383.35175201 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2133668E-03 (-0.6544221E-06) number of electron 183.9999998 magnetization augmentation part 6.1488302 magnetization Broyden mixing: rms(total) = 0.50698E-03 rms(broyden)= 0.50657E-03 rms(prec ) = 0.57381E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6412 8.4807 5.3548 2.9928 2.5266 2.0687 1.1731 1.1731 1.2910 1.2910 1.0459 1.0459 0.4722 0.4722 0.4110 0.8040 0.8040 1.1783 1.0562 1.0562 0.7446 0.7446 0.8184 0.7414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.93798918 -Hartree energ DENC = -21214.82303750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.53464593 PAW double counting = 19001.98283762 -18857.53989104 entropy T*S EENTRO = 0.05034764 eigenvalues EBANDS = -2133.71977448 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33517705 eV energy without entropy = -383.38552469 energy(sigma->0) = -383.35195960 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1302219E-03 (-0.5229359E-06) number of electron 183.9999998 magnetization augmentation part 6.1488310 magnetization Broyden mixing: rms(total) = 0.24663E-03 rms(broyden)= 0.24521E-03 rms(prec ) = 0.27477E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6400 8.4446 5.7022 3.1440 2.3537 2.3537 1.2741 1.2741 1.0688 1.0688 1.1728 1.1728 1.2027 1.2027 1.0929 0.4722 0.4722 0.4110 0.8047 0.8047 0.8145 0.8145 0.7552 0.7552 0.7273 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.93798918 -Hartree energ DENC = -21214.83994943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.53484058 PAW double counting = 19001.71916003 -18857.27625875 entropy T*S EENTRO = 0.05036488 eigenvalues EBANDS = -2133.70315936 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33530727 eV energy without entropy = -383.38567215 energy(sigma->0) = -383.35209557 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3610086E-04 (-0.1514499E-06) number of electron 183.9999998 magnetization augmentation part 6.1488260 magnetization Broyden mixing: rms(total) = 0.31085E-03 rms(broyden)= 0.31054E-03 rms(prec ) = 0.34716E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6448 8.5405 5.8648 3.2908 2.3274 2.3274 1.2913 1.2913 1.2003 1.2003 1.3905 1.1457 1.1457 1.1607 1.1607 0.4722 0.4722 0.4110 0.8047 0.8047 0.8913 0.8913 0.8023 0.7472 0.7432 0.7432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.93798918 -Hartree energ DENC = -21214.84833137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.53499180 PAW double counting = 19001.74118256 -18857.29828420 entropy T*S EENTRO = 0.05036720 eigenvalues EBANDS = -2133.69496414 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33534337 eV energy without entropy = -383.38571058 energy(sigma->0) = -383.35213244 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.3346575E-04 (-0.2087347E-06) number of electron 183.9999998 magnetization augmentation part 6.1488490 magnetization Broyden mixing: rms(total) = 0.17756E-03 rms(broyden)= 0.17723E-03 rms(prec ) = 0.19608E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6313 8.5829 6.0087 3.3686 2.3793 2.3793 1.5833 1.2400 1.2400 1.0966 1.0966 1.1668 1.1668 1.2609 1.1661 0.9365 0.9365 0.4722 0.4722 0.4110 0.8002 0.8002 0.7449 0.7449 0.8504 0.7778 0.7316 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.93798918 -Hartree energ DENC = -21214.85714529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.53493951 PAW double counting = 19001.74951113 -18857.30656516 entropy T*S EENTRO = 0.05036462 eigenvalues EBANDS = -2133.68617642 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33537684 eV energy without entropy = -383.38574146 energy(sigma->0) = -383.35216505 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1659500E-04 (-0.6801475E-07) number of electron 183.9999998 magnetization augmentation part 6.1488505 magnetization Broyden mixing: rms(total) = 0.14908E-03 rms(broyden)= 0.14887E-03 rms(prec ) = 0.16155E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6492 8.5561 6.2094 3.4759 2.4849 2.4849 1.7865 1.7865 1.2447 1.2447 1.1731 1.1731 1.1937 1.0098 1.0098 1.0878 1.0878 0.4722 0.4722 0.4110 0.8036 0.8036 0.7452 0.7452 0.8275 0.7465 0.7465 0.7472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.93798918 -Hartree energ DENC = -21214.86393615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.53497318 PAW double counting = 19001.81242224 -18857.36948475 entropy T*S EENTRO = 0.05036549 eigenvalues EBANDS = -2133.67942822 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33539343 eV energy without entropy = -383.38575893 energy(sigma->0) = -383.35218193 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1562774E-04 (-0.6495349E-07) number of electron 183.9999998 magnetization augmentation part 6.1488408 magnetization Broyden mixing: rms(total) = 0.11563E-03 rms(broyden)= 0.11543E-03 rms(prec ) = 0.12758E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6732 8.7435 6.4523 4.0850 2.5816 2.2949 2.0604 2.0604 1.1637 1.1637 1.1629 1.1629 1.0194 1.0194 1.1666 1.0665 1.0665 0.4722 0.4722 0.4110 0.8055 0.8055 0.8488 0.8488 0.8367 0.8367 0.7509 0.7452 0.7452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.93798918 -Hartree energ DENC = -21214.86867916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.53498292 PAW double counting = 19001.85016036 -18857.40723408 entropy T*S EENTRO = 0.05036301 eigenvalues EBANDS = -2133.67469689 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33540906 eV energy without entropy = -383.38577207 energy(sigma->0) = -383.35219673 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.9135156E-05 (-0.2976265E-07) number of electron 183.9999998 magnetization augmentation part 6.1488408 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.93798918 -Hartree energ DENC = -21214.87173725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.53495672 PAW double counting = 19001.82006925 -18857.37711525 entropy T*S EENTRO = 0.05036296 eigenvalues EBANDS = -2133.67164941 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33541820 eV energy without entropy = -383.38578116 energy(sigma->0) = -383.35220585 -------------------------------------------------------------------------------------------------------- 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 -57.5677 2 -57.4037 3 -57.9576 4 -57.6466 5 -57.5377 6 -58.0360 7 -93.0440 8 -93.5074 9 -93.0195 10 -92.7583 11 -92.7457 12 -93.1797 13 -93.5916 14 -93.1403 15 -92.8027 16 -92.7872 17 -79.3457 18 -79.6832 19 -80.4186 20 -80.2321 21 -79.5867 22 -79.8418 23 -80.5203 24 -80.3026 25 -71.9625 26 -72.2013 27 -72.2095 28 -71.9307 29 -72.1496 30 -72.3121 31 -41.6851 32 -41.5914 33 -43.3935 34 -41.2013 35 -41.1573 36 -41.2611 37 -41.7560 38 -41.7904 39 -41.7246 40 -44.7423 41 -44.6803 42 -39.7242 43 -39.7190 44 -39.7386 45 -39.7565 46 -39.6964 47 -39.7900 48 -42.9019 49 -42.9221 50 -42.8340 51 -42.9531 52 -41.7958 53 -41.7195 54 -43.5974 55 -41.4444 56 -41.4419 57 -41.5487 58 -41.8281 59 -41.8570 60 -41.8051 61 -44.8386 62 -44.7458 63 -39.9186 64 -39.8503 65 -39.8284 66 -39.8147 67 -39.7290 68 -39.7855 69 -42.9232 70 -42.9254 71 -43.0194 72 -43.0368 E-fermi : -5.1753 XC(G=0): -1.0250 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0795 2.00000 2 -24.9952 2.00000 3 -24.5278 2.00000 4 -24.4385 2.00000 5 -24.2114 2.00000 6 -24.0399 2.00000 7 -23.6999 2.00000 8 -23.5073 2.00000 9 -20.5528 2.00000 10 -20.5079 2.00000 11 -20.3305 2.00000 12 -20.3296 2.00000 13 -19.5451 2.00000 14 -19.5435 2.00000 15 -17.3331 2.00000 16 -17.2158 2.00000 17 -16.8691 2.00000 18 -16.6853 2.00000 19 -16.4635 2.00000 20 -16.2585 2.00000 21 -13.7410 2.00000 22 -13.5817 2.00000 23 -13.3946 2.00000 24 -13.2157 2.00000 25 -12.8161 2.00000 26 -12.7562 2.00000 27 -12.5827 2.00000 28 -12.5018 2.00000 29 -12.2822 2.00000 30 -12.1212 2.00000 31 -11.7291 2.00000 32 -11.6033 2.00000 33 -11.4345 2.00000 34 -11.3235 2.00000 35 -11.3169 2.00000 36 -11.2090 2.00000 37 -10.5800 2.00000 38 -10.5182 2.00000 39 -10.2734 2.00000 40 -10.1654 2.00000 41 -10.0490 2.00000 42 -9.9122 2.00000 43 -9.8722 2.00000 44 -9.7743 2.00000 45 -9.6708 2.00000 46 -9.6684 2.00000 47 -9.5623 2.00000 48 -9.5331 2.00000 49 -9.4382 2.00000 50 -9.3991 2.00000 51 -9.3247 2.00000 52 -9.2487 2.00000 53 -9.1584 2.00000 54 -9.0835 2.00000 55 -9.0632 2.00000 56 -8.9164 2.00000 57 -8.8398 2.00000 58 -8.6956 2.00000 59 -8.6508 2.00000 60 -8.6224 2.00000 61 -8.4897 2.00000 62 -8.4482 2.00000 63 -8.2110 2.00000 64 -8.1669 2.00000 65 -8.1273 2.00000 66 -8.0539 2.00000 67 -7.9131 2.00000 68 -7.9065 2.00000 69 -7.8662 2.00000 70 -7.7738 2.00000 71 -7.5377 2.00000 72 -7.4657 2.00000 73 -7.4534 2.00000 74 -7.3405 2.00000 75 -7.2154 2.00000 76 -7.1220 2.00000 77 -7.0537 2.00000 78 -7.0145 2.00000 79 -6.8972 2.00000 80 -6.8337 2.00000 81 -6.8099 2.00000 82 -6.7246 2.00000 83 -6.7095 2.00000 84 -6.5392 2.00000 85 -6.1251 2.00000 86 -6.0599 2.00000 87 -5.9235 2.00000 88 -5.8702 2.00001 89 -5.3865 2.06002 90 -5.3813 2.05598 91 -5.3386 1.98832 92 -5.3087 1.89567 93 -0.8350 -0.00000 94 -0.7533 -0.00000 95 -0.3812 -0.00000 96 -0.2905 -0.00000 97 -0.1893 -0.00000 98 -0.1086 -0.00000 99 -0.0361 -0.00000 100 0.0106 -0.00000 101 0.1604 0.00000 102 0.2584 0.00000 103 0.2823 0.00000 104 0.3483 0.00000 105 0.3899 0.00000 106 0.4124 0.00000 107 0.5240 0.00000 108 0.5508 0.00000 109 0.5769 0.00000 110 0.6228 0.00000 111 0.6639 0.00000 112 0.6763 0.00000 113 0.6887 0.00000 114 0.7132 0.00000 115 0.7576 0.00000 116 0.7941 0.00000 117 0.8119 0.00000 118 0.8270 0.00000 119 0.8480 0.00000 120 0.8688 0.00000 121 0.9147 0.00000 122 0.9246 0.00000 123 0.9547 0.00000 124 1.0613 0.00000 125 1.0832 0.00000 126 1.0859 0.00000 127 1.1006 0.00000 128 1.1283 0.00000 129 1.1554 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 10.179 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.535 17.997 0.002 0.004 -0.001 -0.006 -0.014 0.005 0.001 0.002 -4.315 0.001 -0.003 8.444 -0.003 0.005 0.003 0.004 0.001 -4.313 0.001 -0.003 8.440 -0.002 -0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.433 -0.004 -0.006 8.444 -0.003 0.005 -18.659 0.005 -0.009 -0.010 -0.014 -0.003 8.440 -0.002 0.005 -18.650 0.003 0.004 0.005 0.005 -0.002 8.433 -0.009 0.003 -18.637 total augmentation occupancy for first ion, spin component: 1 7.242 -3.067 0.101 0.203 -0.039 0.015 0.032 -0.006 -3.067 1.327 -0.076 -0.160 0.037 -0.008 -0.018 0.004 0.101 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005 0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.039 0.037 -0.004 0.001 1.599 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4924.82977 4304.56403 5628.53146 683.50935 -463.11478 1299.85406 Hartree 6887.37913 6438.28405 7889.21112 585.51772 -391.99862 1250.27495 E(xc) -724.05972 -724.44567 -724.24173 0.26345 -0.30336 -0.01844 Local -13802.43513-12731.94253-15486.80093 -1262.02788 833.65770 -2552.17796 n-local -65.35838 -62.58411 -64.32938 -0.34807 -0.16312 -1.68970 augment 10.89961 10.16942 10.06689 -0.34257 1.44077 -0.03453 Kinetic 2747.54796 2742.95199 2724.57391 -5.81665 20.89451 4.94173 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -8.4340138 -10.2400787 -10.2259029 0.7553400 0.4131104 1.1501024 in kB -1.5014206 -1.8229358 -1.8204122 0.1344654 0.0735418 0.2047409 external PRESSURE = -1.7149229 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 ----------------------------------------------------------------------------------------------- 0.101E+03 -.310E+02 -.107E+03 -.998E+02 0.296E+02 0.103E+03 -.115E+01 0.136E+01 0.330E+01 -.106E-03 0.242E-08 -.222E-04 0.600E+02 0.183E+03 0.280E+02 -.597E+02 -.180E+03 -.278E+02 -.318E+00 -.305E+01 -.263E+00 -.237E-04 -.796E-04 -.117E-03 0.156E+03 0.112E+03 0.250E+02 -.154E+03 -.109E+03 -.247E+02 -.165E+01 -.258E+01 -.250E+00 -.321E-04 0.193E-04 0.433E-05 -.136E+03 -.326E+02 -.105E+03 0.133E+03 0.329E+02 0.102E+03 0.275E+01 -.211E+00 0.255E+01 -.406E-04 -.919E-04 -.299E-04 0.594E+02 -.698E+02 -.105E+03 -.564E+02 0.694E+02 0.104E+03 -.307E+01 0.341E+00 0.102E+01 0.116E-03 -.139E-03 -.324E-04 0.511E+02 -.153E+03 -.630E+02 -.489E+02 0.151E+03 0.618E+02 -.221E+01 0.165E+01 0.124E+01 0.392E-04 -.134E-03 0.700E-04 0.870E+02 0.550E+02 -.110E+01 -.892E+02 -.568E+02 -.489E+00 0.215E+01 0.180E+01 0.158E+01 -.874E-04 -.282E-04 -.153E-03 0.119E+03 0.233E+02 -.214E+02 -.119E+03 -.262E+02 0.230E+02 0.152E+00 0.285E+01 -.166E+01 -.563E-04 0.451E-05 0.281E-04 -.170E+02 -.160E+03 0.263E+02 0.185E+02 0.162E+03 -.276E+02 -.159E+01 -.243E+01 0.127E+01 0.705E-04 0.259E-03 -.251E-03 -.395E+02 0.101E+03 0.777E+02 0.410E+02 -.101E+03 -.787E+02 -.150E+01 0.472E+00 0.975E+00 0.511E-03 -.277E-04 -.110E-03 0.219E+02 0.164E+03 -.790E+02 -.221E+02 -.166E+03 0.802E+02 0.231E+00 0.209E+01 -.128E+01 0.399E-03 -.492E-03 -.402E-03 -.468E+02 -.522E+02 -.445E+02 0.450E+02 0.553E+02 0.456E+02 0.181E+01 -.301E+01 -.109E+01 0.619E-04 -.196E-03 0.209E-04 -.439E+02 -.914E+02 -.555E+02 0.419E+02 0.910E+02 0.581E+02 0.197E+01 0.416E+00 -.266E+01 0.223E-04 -.982E-04 0.159E-04 -.215E+03 0.103E+03 0.508E+02 0.217E+03 -.106E+03 -.523E+02 -.200E+01 0.224E+01 0.145E+01 -.265E-03 -.303E-03 0.374E-04 0.485E+02 0.105E+03 0.906E+02 -.503E+02 -.106E+03 -.922E+02 0.182E+01 0.339E+00 0.157E+01 0.347E-03 0.200E-04 0.206E-03 0.687E+02 0.115E+03 -.103E+03 -.701E+02 -.115E+03 0.105E+03 0.136E+01 0.171E+00 -.207E+01 0.359E-03 0.908E-05 -.299E-03 -.813E+02 -.645E+02 0.262E+03 0.117E+03 0.617E+02 -.273E+03 -.360E+02 0.281E+01 0.104E+02 0.100E-04 -.411E-04 -.156E-03 0.821E+02 -.561E+02 -.103E+03 -.889E+02 0.533E+02 0.121E+03 0.681E+01 0.285E+01 -.176E+02 -.206E-03 0.727E-04 -.333E-03 0.679E+02 -.112E+03 0.243E+03 -.340E+02 0.103E+03 -.241E+03 -.339E+02 0.857E+01 -.175E+01 -.445E-05 -.105E-03 -.182E-04 0.237E+03 -.228E+03 -.520E+02 -.221E+03 0.261E+03 0.434E+02 -.159E+02 -.331E+02 0.855E+01 -.335E-04 -.549E-04 0.109E-03 -.404E+02 0.175E+02 0.297E+03 0.246E+02 -.461E+02 -.316E+03 0.158E+02 0.286E+02 0.184E+02 0.107E-03 -.200E-03 -.288E-04 -.217E+03 0.474E+02 -.828E+02 0.222E+03 -.460E+02 0.975E+02 -.499E+01 -.142E+01 -.147E+02 -.980E-04 -.460E-03 -.593E-04 -.899E+02 -.121E+03 0.252E+03 0.794E+02 0.887E+02 -.258E+03 0.105E+02 0.328E+02 0.560E+01 0.188E-04 -.261E-03 -.631E-04 -.313E+03 -.174E+03 -.278E+02 0.339E+03 0.160E+03 0.451E+01 -.263E+02 0.139E+02 0.233E+02 -.907E-04 -.260E-03 -.278E-04 0.402E+01 0.519E+02 -.942E+01 -.430E+01 -.533E+02 0.102E+02 0.263E+00 0.138E+01 -.793E+00 0.425E-03 -.383E-04 -.419E-03 0.102E+03 0.417E+02 -.205E+03 -.101E+03 -.569E+02 0.209E+03 -.107E+01 0.153E+02 -.320E+01 0.420E-04 0.307E-03 0.308E-04 0.323E+02 -.124E+03 0.817E+02 -.475E+02 0.125E+03 -.881E+02 0.153E+02 -.111E+01 0.629E+01 0.275E-03 0.128E-03 -.141E-03 -.478E+02 0.133E+03 0.138E+00 0.467E+02 -.134E+03 0.364E+00 0.109E+01 0.715E+00 -.444E+00 0.157E-03 -.169E-03 -.331E-04 -.737E+02 0.811E+02 -.213E+03 0.606E+02 -.864E+02 0.219E+03 0.131E+02 0.526E+01 -.562E+01 -.300E-04 -.653E-04 -.319E-03 -.759E+02 0.186E+03 0.102E+03 0.620E+02 -.187E+03 -.108E+03 0.139E+02 0.130E+01 0.605E+01 -.346E-04 0.271E-03 0.176E-03 0.446E+02 0.278E+02 -.719E+02 -.462E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 -.354E-04 0.488E-05 0.734E-05 0.979E+01 -.738E+02 -.428E+02 -.866E+01 0.786E+02 0.445E+02 -.113E+01 -.485E+01 -.178E+01 -.274E-04 0.426E-05 0.438E-05 0.460E+02 -.465E+02 0.776E+02 -.521E+02 0.499E+02 -.815E+02 0.614E+01 -.337E+01 0.395E+01 0.153E-04 -.148E-04 -.122E-04 0.272E+02 0.633E+02 -.495E+02 -.280E+02 -.656E+02 0.543E+02 0.719E+00 0.230E+01 -.482E+01 -.894E-05 -.298E-04 -.238E-04 -.355E+02 0.601E+02 0.340E+02 0.401E+02 -.620E+02 -.360E+02 -.465E+01 0.190E+01 0.197E+01 0.442E-05 -.308E-04 -.258E-04 0.500E+02 0.583E+02 0.412E+02 -.539E+02 -.601E+02 -.445E+02 0.386E+01 0.172E+01 0.327E+01 0.243E-05 -.171E-04 -.188E-04 0.723E+02 0.143E+02 0.469E+02 -.762E+02 -.137E+02 -.505E+02 0.388E+01 -.556E+00 0.367E+01 -.156E-04 0.340E-05 -.116E-04 0.571E+02 0.405E+02 -.475E+02 -.594E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.451E+01 -.180E-04 0.449E-05 0.227E-04 0.344E+01 0.677E+02 0.277E+02 -.190E+00 -.716E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 0.414E-05 -.708E-05 -.107E-04 0.649E+02 -.600E+02 0.934E+02 -.695E+02 0.640E+02 -.990E+02 0.459E+01 -.399E+01 0.566E+01 -.712E-05 -.881E-05 -.172E-04 0.114E+03 0.154E+00 -.450E+02 -.121E+03 -.202E+01 0.484E+02 0.737E+01 0.185E+01 -.337E+01 -.680E-06 -.413E-05 0.199E-04 -.104E+02 -.346E+02 0.494E+02 0.114E+02 0.354E+02 -.523E+02 -.103E+01 -.873E+00 0.287E+01 0.450E-04 0.340E-04 -.512E-04 0.980E+01 -.630E+02 -.275E+02 -.985E+01 0.655E+02 0.294E+02 0.609E-01 -.245E+01 -.190E+01 0.278E-04 0.756E-04 -.166E-04 -.945E+01 0.407E+02 -.903E+01 0.110E+02 -.427E+02 0.106E+02 -.151E+01 0.207E+01 -.162E+01 0.114E-03 -.292E-04 -.124E-04 -.474E+01 0.234E+02 0.581E+02 0.487E+01 -.243E+02 -.613E+02 -.191E+00 0.706E+00 0.303E+01 0.763E-04 -.745E-05 -.221E-04 0.273E+02 0.603E+02 -.183E+01 -.293E+02 -.624E+02 0.573E+00 0.194E+01 0.205E+01 0.126E+01 0.784E-05 -.112E-03 -.825E-04 -.149E+02 0.444E+02 -.327E+02 0.174E+02 -.459E+02 0.340E+02 -.248E+01 0.146E+01 -.123E+01 0.135E-03 -.831E-04 -.257E-04 0.870E+02 -.192E+02 -.264E+02 -.938E+02 0.214E+02 0.253E+02 0.674E+01 -.225E+01 0.114E+01 -.376E-03 0.150E-03 -.432E-04 -.177E+02 -.433E+02 -.793E+02 0.211E+02 0.475E+02 0.840E+02 -.339E+01 -.422E+01 -.473E+01 0.199E-03 0.264E-03 0.272E-03 -.398E+02 -.370E+02 0.682E+02 0.449E+02 0.389E+02 -.727E+02 -.520E+01 -.202E+01 0.440E+01 0.382E-04 -.335E-05 -.112E-04 0.648E+01 -.550E+02 -.595E+02 -.556E+01 0.582E+02 0.659E+02 -.115E+01 -.320E+01 -.638E+01 0.612E-04 0.262E-05 -.166E-04 -.217E+02 -.110E+02 -.862E+02 0.211E+02 0.111E+02 0.914E+02 0.596E+00 -.876E-01 -.523E+01 -.986E-05 -.161E-04 0.763E-06 -.953E+02 0.159E+02 -.776E+01 0.100E+03 -.177E+02 0.692E+01 -.492E+01 0.184E+01 0.851E+00 -.238E-04 -.241E-04 -.110E-04 -.381E+02 -.630E+02 0.757E+02 0.411E+02 0.698E+02 -.786E+02 -.303E+01 -.681E+01 0.292E+01 0.246E-04 0.695E-05 -.268E-04 0.126E+02 -.535E+01 -.839E+02 -.127E+02 0.439E+01 0.893E+02 0.211E+00 0.107E+01 -.531E+01 0.272E-04 -.278E-04 0.981E-05 0.329E+02 0.258E+02 0.116E+01 -.360E+02 -.299E+02 -.351E+01 0.305E+01 0.394E+01 0.238E+01 0.389E-04 -.366E-04 -.113E-04 0.387E+02 -.683E+02 -.107E+02 -.409E+02 0.730E+02 0.979E+01 0.228E+01 -.471E+01 0.940E+00 0.201E-04 -.180E-04 -.106E-05 0.106E+02 -.825E+02 0.140E+02 -.107E+02 0.874E+02 -.162E+02 0.172E+00 -.493E+01 0.213E+01 0.537E-05 -.463E-04 0.219E-04 0.357E+01 -.361E+02 -.736E+02 -.333E+01 0.367E+02 0.789E+02 -.227E+00 -.559E+00 -.532E+01 0.540E-05 -.256E-04 0.213E-04 0.614E+02 -.161E+02 -.336E+00 -.661E+02 0.138E+02 -.766E+00 0.475E+01 0.232E+01 0.110E+01 0.265E-04 -.221E-04 0.152E-04 -.360E+02 -.894E+02 0.870E+02 0.380E+02 0.957E+02 -.920E+02 -.202E+01 -.628E+01 0.504E+01 0.430E-05 -.328E-04 -.289E-04 -.381E+02 -.906E+02 -.711E+02 0.384E+02 0.966E+02 0.767E+02 -.352E+00 -.605E+01 -.568E+01 -.121E-04 -.562E-04 -.653E-05 -.480E+02 0.153E+02 0.517E+02 0.488E+02 -.155E+02 -.547E+02 -.721E+00 0.154E+00 0.298E+01 -.359E-04 -.480E-04 0.370E-04 -.727E+02 0.259E+02 -.192E+02 0.752E+02 -.267E+02 0.210E+02 -.244E+01 0.837E+00 -.171E+01 -.684E-04 -.367E-04 -.235E-04 0.361E+02 0.459E+02 0.593E+00 -.388E+02 -.473E+02 0.395E+00 0.263E+01 0.133E+01 -.985E+00 0.981E-04 0.286E-04 0.878E-06 0.553E+01 0.256E+01 0.537E+02 -.607E+01 -.761E+00 -.562E+02 0.545E+00 -.179E+01 0.249E+01 0.589E-04 -.340E-04 0.719E-04 0.338E+02 -.128E+01 -.302E+02 -.361E+02 0.327E+01 0.304E+02 0.231E+01 -.201E+01 -.207E+00 0.107E-03 -.360E-04 -.368E-04 0.170E+02 0.586E+02 -.256E+02 -.181E+02 -.614E+02 0.260E+02 0.109E+01 0.286E+01 -.396E+00 0.792E-04 0.514E-04 -.705E-04 -.297E+02 -.576E+02 -.563E+02 0.310E+02 0.646E+02 0.581E+02 -.131E+01 -.689E+01 -.172E+01 -.199E-04 -.108E-03 -.717E-04 -.769E+02 0.577E+02 -.457E+02 0.827E+02 -.619E+02 0.472E+02 -.568E+01 0.416E+01 -.153E+01 -.844E-04 0.558E-04 -.877E-04 -.711E+02 0.120E+02 0.650E+02 0.763E+02 -.104E+02 -.698E+02 -.515E+01 -.155E+01 0.476E+01 -.106E-03 0.185E-04 0.131E-03 -.359E+02 0.837E+02 -.329E+02 0.378E+02 -.891E+02 0.372E+02 -.194E+01 0.538E+01 -.432E+01 -.454E-04 0.169E-03 -.575E-04 ----------------------------------------------------------------------------------------------- 0.375E+02 -.572E+02 -.318E+02 0.163E-12 0.256E-12 0.689E-12 -.375E+02 0.572E+02 0.318E+02 0.218E-02 -.220E-02 -.252E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.46780 10.53587 4.90194 0.005729 -0.003687 0.000590 8.02737 7.93259 4.17069 0.000237 -0.007733 0.006223 4.12012 9.11065 3.42122 0.004696 0.001192 -0.003893 19.34716 12.78398 7.28642 0.111688 0.041514 0.008851 16.49588 11.64318 7.35082 -0.049027 -0.058538 0.034336 17.84003 15.52295 7.28504 -0.004445 -0.003198 -0.003922 8.08592 9.79634 4.27615 -0.003197 -0.006897 -0.016871 5.06713 10.70428 3.68717 0.002001 0.006452 0.005851 10.82963 10.78158 5.41604 -0.029668 0.005504 -0.011675 13.47908 9.47681 5.40792 0.022610 0.051855 -0.042354 11.25827 8.43740 7.28691 -0.018678 -0.034971 -0.009080 18.17666 11.50951 6.57667 0.046855 0.034128 0.070135 19.26776 14.51365 6.61358 0.013453 0.033508 -0.007055 19.06334 8.45028 6.51525 -0.000476 -0.022177 -0.022958 17.11819 6.42221 5.45928 -0.032047 0.001077 -0.021667 16.96027 7.34168 8.38351 0.012890 -0.009695 -0.001444 8.46256 10.45548 2.80761 0.005510 -0.010525 -0.012652 9.28546 10.20374 5.33840 -0.037935 0.007830 0.004066 5.80267 11.22442 2.27451 -0.002477 0.001484 0.003998 4.00645 11.92515 4.09288 -0.001011 0.007836 0.001009 18.07429 11.67222 4.93084 -0.023820 0.013730 0.055358 18.74809 10.00861 6.93223 0.052711 -0.017114 -0.004425 19.14198 14.29671 4.95626 0.010943 -0.001564 -0.002560 20.69402 15.34187 6.84986 0.018172 0.027217 -0.000457 11.86271 9.51923 6.04431 -0.020432 -0.030988 -0.033721 10.38520 9.19339 8.56562 -0.018607 0.008329 0.021327 14.07769 11.09585 5.45538 0.083371 0.155380 -0.117972 17.70319 7.40689 6.78556 -0.002284 0.027778 0.058216 18.02100 7.71688 9.68277 -0.025682 -0.008063 0.012568 18.16564 5.16760 4.89664 0.010190 0.000999 -0.000576 6.11965 9.96356 5.77909 -0.001747 0.002297 0.001117 6.70368 11.55245 5.26450 -0.003251 -0.000423 -0.005568 7.69814 10.86027 2.34662 -0.003776 -0.000252 -0.002512 7.87230 7.47204 5.15764 -0.002461 -0.005140 0.011016 8.97855 7.55099 3.76945 0.002158 0.000582 -0.000804 7.22381 7.59070 3.50052 -0.000292 0.003681 -0.001109 3.32475 9.23552 2.67049 -0.001279 -0.001311 -0.000743 3.65436 8.75664 4.35457 -0.001016 0.003144 -0.004087 4.79264 8.31476 3.06735 -0.006051 -0.008111 -0.002835 5.24671 11.68420 1.62590 -0.005464 0.004934 -0.004272 3.15462 11.67987 4.48365 -0.009039 -0.013768 0.007169 11.32051 11.17980 4.06961 -0.002344 0.000930 -0.022673 10.79626 11.95641 6.33232 0.002896 0.019341 0.018738 14.22517 8.45474 6.21130 0.001677 0.028645 -0.025109 13.56761 9.13196 3.96465 -0.062487 -0.142573 -0.108706 10.31708 7.45543 6.67917 -0.020156 -0.026377 0.007400 12.44483 7.75317 7.87075 0.008958 -0.003387 0.009453 9.43739 9.52384 8.39928 -0.003614 -0.001051 0.001579 10.86582 9.80228 9.22381 -0.002237 0.010175 0.012567 14.83527 11.37610 4.82884 -0.133384 -0.113217 -0.089316 14.24725 11.53375 6.35722 -0.233001 0.038359 0.029337 19.21426 12.81097 8.38151 0.017207 -0.001775 -0.004812 20.36618 12.40850 7.10073 0.126074 0.036175 0.010251 18.45217 12.51453 4.59800 -0.024152 -0.010636 0.003374 16.46769 11.43797 8.42783 0.160102 0.103649 0.118141 15.88686 10.86782 6.87537 -0.037512 -0.096245 0.023887 16.02483 12.61892 7.15263 0.035191 -0.008953 0.060050 17.81674 16.53165 6.84410 0.004943 -0.004989 0.000735 17.90135 15.63349 8.37945 0.005152 0.000239 -0.008524 16.87744 15.04073 7.05787 -0.004961 -0.000136 0.000246 19.37930 15.04629 4.38751 0.000505 -0.005038 -0.001590 20.70599 16.04260 7.51913 -0.003039 0.003144 -0.000912 19.40846 8.35149 5.06310 0.001136 -0.000801 0.008961 20.23863 8.04605 7.33699 0.018331 -0.011839 0.010312 15.86452 5.78508 5.95230 -0.005923 -0.010006 0.002733 16.87147 7.28062 4.26757 0.000313 0.006080 -0.015482 15.84531 8.33117 8.48343 0.020699 -0.020588 -0.002391 16.44630 5.95168 8.56131 0.003248 0.013742 -0.009827 18.21488 8.68666 9.91323 -0.000498 0.049916 0.007976 18.82897 7.13561 9.88595 0.032995 -0.034027 0.004569 18.90499 5.39170 4.23421 -0.008362 -0.012451 0.007376 18.45204 4.41304 5.51668 0.003191 -0.002603 -0.014962 ----------------------------------------------------------------------------------- total drift: -0.010174 -0.037333 -0.018679 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.3354181976 eV energy without entropy= -383.3857811607 energy(sigma->0) = -383.35220585 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.492 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.499 0.013 2.185 5 0.675 1.516 0.017 2.208 6 0.671 1.504 0.017 2.192 7 0.667 0.960 0.334 1.960 8 0.672 0.958 0.318 1.948 9 0.678 0.962 0.267 1.907 10 0.680 0.990 0.240 1.910 11 0.680 0.984 0.237 1.900 12 0.667 0.969 0.341 1.976 13 0.672 0.960 0.319 1.951 14 0.674 0.966 0.275 1.915 15 0.679 0.982 0.237 1.898 16 0.679 0.979 0.236 1.894 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.212 19 1.242 2.953 0.010 4.205 20 1.245 2.945 0.010 4.200 21 1.244 2.947 0.010 4.201 22 1.234 2.979 0.005 4.218 23 1.242 2.953 0.010 4.204 24 1.245 2.945 0.010 4.200 25 0.974 2.198 0.006 3.178 26 0.963 2.236 0.014 3.213 27 0.970 2.230 0.014 3.214 28 0.975 2.195 0.006 3.176 29 0.961 2.243 0.014 3.218 30 0.964 2.232 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 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 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.152 0.001 0.000 0.153 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.159 0.004 0.000 0.163 51 0.162 0.004 0.000 0.166 52 0.159 0.002 0.000 0.162 53 0.159 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.162 0.002 0.000 0.165 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.153 0.001 0.000 0.153 65 0.152 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 0.166 70 0.162 0.004 0.000 0.166 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.12 55.81 3.04 91.97 total amount of memory used by VASP MPI-rank0 563027. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7995. 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): 719.561 User time (sec): 641.070 System time (sec): 78.491 Elapsed time (sec): 720.605 Maximum memory used (kb): 1305588. Average memory used (kb): N/A Minor page faults: 411738 Major page faults: 0 Voluntary context switches: 13990