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 06:29:23 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 0.249 0.524 0.379- 31 1.10 32 1.13 8 1.78 7 1.79 2 0.305 0.389 0.344- 34 1.09 36 1.10 35 1.11 7 1.90 3 0.175 0.451 0.287- 37 1.11 39 1.11 38 1.12 8 1.85 4 0.723 0.683 0.427- 12 1.77 5 0.764 0.657 0.903- 6 0.562 0.778 0.427- 59 1.13 60 1.13 58 1.15 13 2.18 7 0.299 0.483 0.339- 17 1.74 18 1.74 1 1.79 2 1.90 8 0.205 0.531 0.301- 20 1.62 19 1.65 1 1.78 3 1.85 9 0.383 0.536 0.402- 42 1.26 43 1.69 18 1.72 10 0.359 0.386 0.139- 11 0.397 0.397 0.563- 46 1.60 47 1.70 26 1.80 25 2.16 12 0.701 0.632 0.513- 4 1.77 13 0.626 0.751 0.369- 24 1.78 23 1.80 6 2.18 14 0.610 0.419 0.391- 64 1.37 28 1.96 22 2.06 15 0.538 0.327 0.313- 28 1.39 65 1.50 66 1.53 30 1.99 16 0.536 0.370 0.525- 29 1.36 67 1.67 68 1.68 17 0.312 0.488 0.227- 33 1.18 7 1.74 18 0.326 0.532 0.418- 9 1.72 7 1.74 19 0.229 0.572 0.219- 40 1.10 8 1.65 20 0.169 0.579 0.351- 41 1.03 8 1.62 21 0.506 0.625 0.436- 22 0.646 0.506 0.401- 14 2.06 23 0.604 0.722 0.263- 61 0.96 13 1.80 24 0.662 0.822 0.373- 62 1.11 13 1.78 25 0.373 0.421 0.431- 11 2.16 26 0.373 0.444 0.654- 48 1.03 49 1.06 11 1.80 27 0.098 0.662 0.723- 28 0.554 0.372 0.377- 15 1.39 14 1.96 29 0.576 0.389 0.561- 69 1.19 70 1.24 16 1.36 30 0.562 0.250 0.244- 72 0.96 71 1.03 15 1.99 31 0.241 0.494 0.438- 1 1.10 32 0.265 0.572 0.402- 1 1.13 33 0.294 0.537 0.203- 17 1.18 34 0.298 0.359 0.404- 2 1.09 35 0.336 0.365 0.319- 2 1.11 36 0.278 0.375 0.297- 2 1.10 37 0.148 0.459 0.237- 3 1.11 38 0.158 0.438 0.351- 3 1.12 39 0.195 0.407 0.267- 3 1.11 40 0.205 0.584 0.166- 19 1.10 41 0.139 0.562 0.372- 20 1.03 42 0.395 0.547 0.323- 9 1.26 43 0.404 0.586 0.483- 9 1.69 44 0.507 0.568 0.352- 45 0.440 0.231 0.144- 46 0.369 0.336 0.527- 11 1.60 47 0.452 0.380 0.577- 11 1.70 48 0.348 0.472 0.624- 26 1.03 49 0.390 0.487 0.677- 26 1.06 50 0.375 0.479 0.241- 51 0.922 0.678 0.825- 52 0.642 0.652 0.477- 53 0.765 0.708 0.449- 54 0.544 0.605 0.274- 55 0.726 0.751 0.999- 56 0.977 0.352 0.966- 57 0.601 0.521 0.604- 58 0.559 0.830 0.393- 6 1.15 59 0.561 0.791 0.500- 6 1.13 60 0.526 0.763 0.412- 6 1.13 61 0.607 0.755 0.216- 23 0.96 62 0.656 0.830 0.445- 24 1.11 63 0.610 0.422 0.274- 64 0.648 0.402 0.438- 14 1.37 65 0.496 0.296 0.342- 15 1.50 66 0.527 0.372 0.233- 15 1.53 67 0.499 0.421 0.571- 16 1.67 68 0.513 0.294 0.517- 16 1.68 69 0.567 0.433 0.611- 29 1.19 70 0.602 0.362 0.614- 29 1.24 71 0.589 0.274 0.214- 30 1.03 72 0.572 0.217 0.285- 30 0.96 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) 0.249488660 0.524062000 0.379464360 0.304716410 0.388612910 0.344113880 0.175183320 0.450744000 0.286763120 0.723124210 0.682696510 0.426888600 0.764191610 0.657062990 0.902939990 0.561611080 0.778105900 0.426786780 0.298626620 0.483140950 0.339284690 0.204868090 0.531232450 0.301495190 0.382794310 0.535934820 0.402172500 0.358974150 0.386396650 0.139419730 0.396911090 0.397483630 0.563327340 0.700960350 0.632485960 0.513003830 0.625869530 0.751147020 0.368572660 0.610263560 0.418863950 0.391409000 0.538376290 0.327285190 0.312551020 0.536164150 0.370131130 0.524913190 0.312387820 0.487881920 0.226653610 0.325925710 0.532297200 0.418342280 0.228872740 0.571913250 0.218870800 0.169182450 0.579155560 0.351294540 0.505574050 0.625251210 0.435727120 0.646263490 0.506281140 0.400728310 0.603968940 0.722335460 0.263360410 0.662073610 0.821716410 0.373046010 0.373234030 0.420929530 0.431136740 0.372900090 0.444418780 0.654017710 0.098008230 0.662404290 0.723463930 0.553511670 0.371588300 0.377360360 0.575812820 0.388565920 0.561001780 0.562280910 0.250222890 0.243601680 0.241437630 0.493593730 0.438431190 0.265466450 0.572212290 0.401910160 0.294409410 0.537177140 0.202730570 0.298163180 0.359293530 0.404169880 0.335775500 0.365378650 0.319115820 0.278041680 0.374647950 0.297394600 0.148495830 0.459356430 0.236947850 0.158354550 0.437597770 0.351412620 0.195270500 0.406580550 0.267068420 0.204760520 0.584241970 0.166173620 0.138655950 0.561645290 0.371701550 0.394749020 0.546601390 0.322926940 0.403650260 0.586089150 0.483087730 0.506983870 0.567540190 0.352116070 0.440491080 0.230920960 0.143923170 0.368525870 0.335549800 0.527018580 0.452023760 0.379683220 0.577458420 0.348086540 0.472220820 0.624184330 0.390082930 0.487326020 0.677296580 0.375139930 0.478648970 0.241233310 0.921551920 0.678128030 0.824692220 0.641556440 0.652494370 0.476942180 0.764566160 0.707844090 0.448781860 0.543972570 0.605141300 0.274318200 0.725644770 0.751276480 0.998663970 0.976663830 0.352273170 0.965958230 0.601285160 0.521481840 0.604239770 0.559109830 0.829779910 0.393167540 0.561032260 0.790905510 0.500268210 0.525920190 0.762887440 0.412406220 0.606532830 0.754670630 0.216461950 0.656330560 0.830370880 0.445005890 0.609786270 0.421863850 0.273886380 0.647959120 0.402129290 0.438458320 0.495630290 0.295951860 0.342339080 0.526952350 0.372349490 0.233291400 0.498684260 0.421320810 0.571489200 0.513160420 0.293564650 0.517496810 0.567458130 0.433272290 0.610843100 0.601872170 0.362195830 0.614415090 0.589035620 0.273672870 0.213502020 0.572287930 0.217074010 0.285166690 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) 0.24948866 0.52406200 0.37946436 0.30471641 0.38861291 0.34411388 0.17518332 0.45074400 0.28676312 0.72312421 0.68269651 0.42688860 0.76419161 0.65706299 0.90293999 0.56161108 0.77810590 0.42678678 0.29862662 0.48314095 0.33928469 0.20486809 0.53123245 0.30149519 0.38279431 0.53593482 0.40217250 0.35897415 0.38639665 0.13941973 0.39691109 0.39748363 0.56332734 0.70096035 0.63248596 0.51300383 0.62586953 0.75114702 0.36857266 0.61026356 0.41886395 0.39140900 0.53837629 0.32728519 0.31255102 0.53616415 0.37013113 0.52491319 0.31238782 0.48788192 0.22665361 0.32592571 0.53229720 0.41834228 0.22887274 0.57191325 0.21887080 0.16918245 0.57915556 0.35129454 0.50557405 0.62525121 0.43572712 0.64626349 0.50628114 0.40072831 0.60396894 0.72233546 0.26336041 0.66207361 0.82171641 0.37304601 0.37323403 0.42092953 0.43113674 0.37290009 0.44441878 0.65401771 0.09800823 0.66240429 0.72346393 0.55351167 0.37158830 0.37736036 0.57581282 0.38856592 0.56100178 0.56228091 0.25022289 0.24360168 0.24143763 0.49359373 0.43843119 0.26546645 0.57221229 0.40191016 0.29440941 0.53717714 0.20273057 0.29816318 0.35929353 0.40416988 0.33577550 0.36537865 0.31911582 0.27804168 0.37464795 0.29739460 0.14849583 0.45935643 0.23694785 0.15835455 0.43759777 0.35141262 0.19527050 0.40658055 0.26706842 0.20476052 0.58424197 0.16617362 0.13865595 0.56164529 0.37170155 0.39474902 0.54660139 0.32292694 0.40365026 0.58608915 0.48308773 0.50698387 0.56754019 0.35211607 0.44049108 0.23092096 0.14392317 0.36852587 0.33554980 0.52701858 0.45202376 0.37968322 0.57745842 0.34808654 0.47222082 0.62418433 0.39008293 0.48732602 0.67729658 0.37513993 0.47864897 0.24123331 0.92155192 0.67812803 0.82469222 0.64155644 0.65249437 0.47694218 0.76456616 0.70784409 0.44878186 0.54397257 0.60514130 0.27431820 0.72564477 0.75127648 0.99866397 0.97666383 0.35227317 0.96595823 0.60128516 0.52148184 0.60423977 0.55910983 0.82977991 0.39316754 0.56103226 0.79090551 0.50026821 0.52592019 0.76288744 0.41240622 0.60653283 0.75467063 0.21646195 0.65633056 0.83037088 0.44500589 0.60978627 0.42186385 0.27388638 0.64795912 0.40212929 0.43845832 0.49563029 0.29595186 0.34233908 0.52695235 0.37234949 0.23329140 0.49868426 0.42132081 0.57148920 0.51316042 0.29356465 0.51749681 0.56745813 0.43327229 0.61084310 0.60187217 0.36219583 0.61441509 0.58903562 0.27367287 0.21350202 0.57228793 0.21707401 0.28516669 position of ions in cartesian coordinates (Angst): 7.48465980 10.48124000 5.69196540 9.14149230 7.77225820 5.16170820 5.25549960 9.01488000 4.30144680 21.69372630 13.65393020 6.40332900 22.92574830 13.14125980 13.54409985 16.84833240 15.56211800 6.40180170 8.95879860 9.66281900 5.08927035 6.14604270 10.62464900 4.52242785 11.48382930 10.71869640 6.03258750 10.76922450 7.72793300 2.09129595 11.90733270 7.94967260 8.44991010 21.02881050 12.64971920 7.69505745 18.77608590 15.02294040 5.52858990 18.30790680 8.37727900 5.87113500 16.15128870 6.54570380 4.68826530 16.08492450 7.40262260 7.87369785 9.37163460 9.75763840 3.39980415 9.77777130 10.64594400 6.27513420 6.86618220 11.43826500 3.28306200 5.07547350 11.58311120 5.26941810 15.16722150 12.50502420 6.53590680 19.38790470 10.12562280 6.01092465 18.11906820 14.44670920 3.95040615 19.86220830 16.43432820 5.59569015 11.19702090 8.41859060 6.46705110 11.18700270 8.88837560 9.81026565 2.94024690 13.24808580 10.85195895 16.60535010 7.43176600 5.66040540 17.27438460 7.77131840 8.41502670 16.86842730 5.00445780 3.65402520 7.24312890 9.87187460 6.57646785 7.96399350 11.44424580 6.02865240 8.83228230 10.74354280 3.04095855 8.94489540 7.18587060 6.06254820 10.07326500 7.30757300 4.78673730 8.34125040 7.49295900 4.46091900 4.45487490 9.18712860 3.55421775 4.75063650 8.75195540 5.27118930 5.85811500 8.13161100 4.00602630 6.14281560 11.68483940 2.49260430 4.15967850 11.23290580 5.57552325 11.84247060 10.93202780 4.84390410 12.10950780 11.72178300 7.24631595 15.20951610 11.35080380 5.28174105 13.21473240 4.61841920 2.15884755 11.05577610 6.71099600 7.90527870 13.56071280 7.59366440 8.66187630 10.44259620 9.44441640 9.36276495 11.70248790 9.74652040 10.15944870 11.25419790 9.57297940 3.61849965 27.64655760 13.56256060 12.37038330 19.24669320 13.04988740 7.15413270 22.93698480 14.15688180 6.73172790 16.31917710 12.10282600 4.11477300 21.76934310 15.02552960 14.97995955 29.29991490 7.04546340 14.48937345 18.03855480 10.42963680 9.06359655 16.77329490 16.59559820 5.89751310 16.83096780 15.81811020 7.50402315 15.77760570 15.25774880 6.18609330 18.19598490 15.09341260 3.24692925 19.68991680 16.60741760 6.67508835 18.29358810 8.43727700 4.10829570 19.43877360 8.04258580 6.57687480 14.86890870 5.91903720 5.13508620 15.80857050 7.44698980 3.49937100 14.96052780 8.42641620 8.57233800 15.39481260 5.87129300 7.76245215 17.02374390 8.66544580 9.16264650 18.05616510 7.24391660 9.21622635 17.67106860 5.47345740 3.20253030 17.16863790 4.34148020 4.27750035 -------------------------------------------------------------------------------------------------------- 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 563013. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7981. 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 2388 Maximum index for augmentation-charges 1422 (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 : 312 total energy-change (2. order) : 0.1398692E+04 (-0.4171604E+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 = 11184.11999918 -Hartree energ DENC = -16929.08239944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 404.04435677 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00018675 eigenvalues EBANDS = -906.23963810 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1398.69208384 eV energy without entropy = 1398.69227059 energy(sigma->0) = 1398.69214609 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 408 total energy-change (2. order) :-0.1128711E+04 (-0.1069750E+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 = 11184.11999918 -Hartree energ DENC = -16929.08239944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 404.04435677 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.03447445 eigenvalues EBANDS = -2034.91671685 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 269.98071738 eV energy without entropy = 270.01519183 energy(sigma->0) = 269.99220887 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.5425932E+03 (-0.5280170E+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 = 11184.11999918 -Hartree energ DENC = -16929.08239944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 404.04435677 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.03258812 eigenvalues EBANDS = -2577.51182766 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -272.61250709 eV energy without entropy = -272.57991897 energy(sigma->0) = -272.60164439 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7256350E+02 (-0.6873563E+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 = 11184.11999918 -Hartree energ DENC = -16929.08239944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 404.04435677 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.01766328 eigenvalues EBANDS = -2650.09025281 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -345.17600740 eV energy without entropy = -345.15834412 energy(sigma->0) = -345.17011964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2173098E+01 (-0.2158496E+01) number of electron 183.9999819 magnetization augmentation part 7.6864465 magnetization Broyden mixing: rms(total) = 0.45339E+01 rms(broyden)= 0.45315E+01 rms(prec ) = 0.48501E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11184.11999918 -Hartree energ DENC = -16929.08239944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 404.04435677 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.02207000 eigenvalues EBANDS = -2652.25894415 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -347.34910547 eV energy without entropy = -347.32703546 energy(sigma->0) = -347.34174880 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3564811E+02 (-0.4111423E+02) number of electron 183.9999879 magnetization augmentation part 3.2874824 magnetization Broyden mixing: rms(total) = 0.56381E+01 rms(broyden)= 0.56344E+01 rms(prec ) = 0.61830E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4231 0.4231 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11184.11999918 -Hartree energ DENC = -17409.77053053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 428.85328229 PAW double counting = 9047.99527239 -8901.80144892 entropy T*S EENTRO = -0.11849390 eigenvalues EBANDS = -2227.51700143 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.99721531 eV energy without entropy = -382.87872142 energy(sigma->0) = -382.95771735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.5734991E+02 (-0.1757760E+02) number of electron 183.9999862 magnetization augmentation part 5.0812766 magnetization Broyden mixing: rms(total) = 0.30728E+01 rms(broyden)= 0.30691E+01 rms(prec ) = 0.33894E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4520 0.5178 0.3862 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11184.11999918 -Hartree energ DENC = -17294.75932606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.93533155 PAW double counting = 10000.60511348 -9853.60542682 entropy T*S EENTRO = 0.06057071 eigenvalues EBANDS = -2283.24527014 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -325.64730250 eV energy without entropy = -325.70787321 energy(sigma->0) = -325.66749273 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2831444E+02 (-0.4670441E+01) number of electron 183.9999839 magnetization augmentation part 4.8208653 magnetization Broyden mixing: rms(total) = 0.25935E+01 rms(broyden)= 0.25912E+01 rms(prec ) = 0.28837E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4567 0.5353 0.5353 0.2995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11184.11999918 -Hartree energ DENC = -17331.99070386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 427.05512345 PAW double counting = 10838.28741840 -10691.26395939 entropy T*S EENTRO = -0.03629108 eigenvalues EBANDS = -2218.74615840 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -297.33286610 eV energy without entropy = -297.29657502 energy(sigma->0) = -297.32076907 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1436379E+02 (-0.1883748E+02) number of electron 183.9999871 magnetization augmentation part 4.4729112 magnetization Broyden mixing: rms(total) = 0.31076E+01 rms(broyden)= 0.31007E+01 rms(prec ) = 0.33845E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5068 0.9789 0.5638 0.2423 0.2423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11184.11999918 -Hartree energ DENC = -17338.64903923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 428.11478033 PAW double counting = 11191.36644531 -11044.45327183 entropy T*S EENTRO = -0.04200112 eigenvalues EBANDS = -2227.39527404 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -311.69665579 eV energy without entropy = -311.65465468 energy(sigma->0) = -311.68265542 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.1323983E+01 (-0.6835108E+01) number of electron 183.9999814 magnetization augmentation part 5.3909919 magnetization Broyden mixing: rms(total) = 0.25521E+01 rms(broyden)= 0.25471E+01 rms(prec ) = 0.28413E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5049 1.2207 0.4236 0.4236 0.2282 0.2282 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11184.11999918 -Hartree energ DENC = -17348.10480022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 429.80092657 PAW double counting = 12500.92294537 -12353.75224341 entropy T*S EENTRO = -0.00695616 eigenvalues EBANDS = -2218.59424943 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -310.37267249 eV energy without entropy = -310.36571633 energy(sigma->0) = -310.37035377 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1055507E+02 (-0.2620903E+01) number of electron 183.9999841 magnetization augmentation part 5.3736786 magnetization Broyden mixing: rms(total) = 0.21107E+01 rms(broyden)= 0.21091E+01 rms(prec ) = 0.23763E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5201 1.3644 0.5088 0.5088 0.2615 0.2615 0.2154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11184.11999918 -Hartree energ DENC = -17374.86807826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 430.94420493 PAW double counting = 13055.10739582 -12908.09786906 entropy T*S EENTRO = 0.01621114 eigenvalues EBANDS = -2182.28117298 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -299.81760363 eV energy without entropy = -299.83381477 energy(sigma->0) = -299.82300735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2838111E+00 (-0.2675520E+01) number of electron 183.9999861 magnetization augmentation part 4.5103680 magnetization Broyden mixing: rms(total) = 0.22761E+01 rms(broyden)= 0.22724E+01 rms(prec ) = 0.25341E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5247 1.6281 0.4746 0.4746 0.3380 0.3380 0.2100 0.2100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11184.11999918 -Hartree energ DENC = -17410.88010856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 432.02642642 PAW double counting = 13500.06561180 -13353.24524790 entropy T*S EENTRO = 0.02163081 eigenvalues EBANDS = -2146.88380990 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -299.53379256 eV energy without entropy = -299.55542337 energy(sigma->0) = -299.54100283 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1675935E+01 (-0.2790235E+01) number of electron 183.9999839 magnetization augmentation part 4.6209009 magnetization Broyden mixing: rms(total) = 0.29762E+01 rms(broyden)= 0.29709E+01 rms(prec ) = 0.33752E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5410 1.8271 0.8958 0.4012 0.4012 0.2451 0.2451 0.2072 0.1053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11184.11999918 -Hartree energ DENC = -17437.42301506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 432.95586489 PAW double counting = 14072.15833170 -13925.33756384 entropy T*S EENTRO = -0.09842865 eigenvalues EBANDS = -2122.82662156 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -301.20972774 eV energy without entropy = -301.11129909 energy(sigma->0) = -301.17691819 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5899195E+01 (-0.9189070E+00) number of electron 183.9999836 magnetization augmentation part 4.8614378 magnetization Broyden mixing: rms(total) = 0.16555E+01 rms(broyden)= 0.16531E+01 rms(prec ) = 0.18583E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5216 1.9415 0.9379 0.4185 0.4185 0.2653 0.2653 0.1527 0.1527 0.1423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11184.11999918 -Hartree energ DENC = -17437.72048162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 433.78514146 PAW double counting = 14442.92145460 -14296.02219780 entropy T*S EENTRO = -0.03263529 eigenvalues EBANDS = -2117.60351922 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -295.31053311 eV energy without entropy = -295.27789781 energy(sigma->0) = -295.29965467 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5865845E+00 (-0.5696425E+00) number of electron 183.9999842 magnetization augmentation part 4.8802244 magnetization Broyden mixing: rms(total) = 0.19704E+01 rms(broyden)= 0.19688E+01 rms(prec ) = 0.22646E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5172 2.1218 1.0166 0.4101 0.4101 0.2873 0.2873 0.2068 0.2068 0.1366 0.0883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11184.11999918 -Hartree energ DENC = -17446.67897085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 434.02178048 PAW double counting = 14583.12812857 -14436.20114817 entropy T*S EENTRO = 0.12002102 eigenvalues EBANDS = -2109.64863340 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -295.89711757 eV energy without entropy = -296.01713859 energy(sigma->0) = -295.93712458 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.8375162E+00 (-0.4489801E+00) number of electron 183.9999858 magnetization augmentation part 4.5776548 magnetization Broyden mixing: rms(total) = 0.18382E+01 rms(broyden)= 0.18359E+01 rms(prec ) = 0.20877E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4737 2.1173 1.0166 0.4072 0.4072 0.2892 0.2892 0.2066 0.2066 0.1401 0.0918 0.0390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11184.11999918 -Hartree energ DENC = -17450.81947995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 434.49834649 PAW double counting = 14814.67264235 -14667.73359746 entropy T*S EENTRO = -0.21895969 eigenvalues EBANDS = -2106.49529030 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -296.73463378 eV energy without entropy = -296.51567409 energy(sigma->0) = -296.66164722 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) : 0.7172744E+00 (-0.2307087E-01) number of electron 183.9999855 magnetization augmentation part 4.6187308 magnetization Broyden mixing: rms(total) = 0.17484E+01 rms(broyden)= 0.17480E+01 rms(prec ) = 0.19955E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4947 2.1129 1.0907 0.4625 0.4625 0.4886 0.3127 0.2271 0.2271 0.1831 0.1831 0.0927 0.0927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11184.11999918 -Hartree energ DENC = -17450.18284592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 434.41960330 PAW double counting = 14805.75219019 -14658.80375554 entropy T*S EENTRO = -0.24890103 eigenvalues EBANDS = -2106.31535513 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -296.01735935 eV energy without entropy = -295.76845832 energy(sigma->0) = -295.93439234 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1912459E+00 (-0.8534766E+00) number of electron 183.9999844 magnetization augmentation part 4.9291143 magnetization Broyden mixing: rms(total) = 0.22684E+01 rms(broyden)= 0.22649E+01 rms(prec ) = 0.25445E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4928 2.1771 1.2132 0.6631 0.4494 0.4494 0.2667 0.2667 0.2318 0.2318 0.1491 0.1491 0.0794 0.0794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11184.11999918 -Hartree energ DENC = -17447.00292220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 434.31893991 PAW double counting = 14782.76689558 -14635.76245452 entropy T*S EENTRO = 0.10288648 eigenvalues EBANDS = -2109.61116345 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -295.82611342 eV energy without entropy = -295.92899990 energy(sigma->0) = -295.86040891 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.7677502E+00 (-0.1827346E+00) number of electron 183.9999846 magnetization augmentation part 5.0785621 magnetization Broyden mixing: rms(total) = 0.16867E+01 rms(broyden)= 0.16859E+01 rms(prec ) = 0.19160E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4876 2.1856 1.3105 0.7506 0.4152 0.4152 0.3053 0.3053 0.2435 0.2024 0.2024 0.1640 0.1640 0.0811 0.0811 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11184.11999918 -Hartree energ DENC = -17451.51706424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 434.44183366 PAW double counting = 14832.42014403 -14685.37883829 entropy T*S EENTRO = -0.10697664 eigenvalues EBANDS = -2104.27916650 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -295.05836321 eV energy without entropy = -294.95138657 energy(sigma->0) = -295.02270433 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.9263294E+00 (-0.1006284E+00) number of electron 183.9999840 magnetization augmentation part 4.9318559 magnetization Broyden mixing: rms(total) = 0.11191E+01 rms(broyden)= 0.11181E+01 rms(prec ) = 0.12796E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4640 2.1884 1.3166 0.7402 0.4124 0.4124 0.3465 0.2807 0.2807 0.2034 0.2034 0.1627 0.1627 0.0804 0.0804 0.0900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11184.11999918 -Hartree energ DENC = -17455.81310725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 434.48259620 PAW double counting = 14850.52247147 -14703.47343680 entropy T*S EENTRO = -0.25893931 eigenvalues EBANDS = -2098.95332288 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -294.13203380 eV energy without entropy = -293.87309449 energy(sigma->0) = -294.04572070 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) : 0.8855779E-01 (-0.6674628E-01) number of electron 183.9999850 magnetization augmentation part 4.8717814 magnetization Broyden mixing: rms(total) = 0.40780E+00 rms(broyden)= 0.40667E+00 rms(prec ) = 0.46797E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4488 2.1965 1.2933 0.5446 0.5446 0.3990 0.3990 0.3215 0.3215 0.2217 0.2217 0.1801 0.1801 0.1390 0.0803 0.0803 0.0575 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11184.11999918 -Hartree energ DENC = -17456.33003127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 434.45543448 PAW double counting = 14852.85334342 -14705.80207487 entropy T*S EENTRO = -0.40292651 eigenvalues EBANDS = -2098.17892605 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -294.04347602 eV energy without entropy = -293.64054951 energy(sigma->0) = -293.90916718 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.2776454E-01 (-0.2054168E-01) number of electron 183.9999847 magnetization augmentation part 4.8941277 magnetization Broyden mixing: rms(total) = 0.33843E+00 rms(broyden)= 0.33760E+00 rms(prec ) = 0.37892E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4989 2.2010 1.6884 0.9935 0.7211 0.4039 0.4039 0.3504 0.3047 0.3047 0.2220 0.2220 0.1614 0.1614 0.1288 0.0808 0.0808 0.0521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11184.11999918 -Hartree energ DENC = -17456.45245043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 434.43804892 PAW double counting = 14853.61672384 -14706.56189912 entropy T*S EENTRO = -0.46915911 eigenvalues EBANDS = -2098.00420943 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -294.07124056 eV energy without entropy = -293.60208145 energy(sigma->0) = -293.91485419 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1588483E+00 (-0.4923794E-01) number of electron 183.9999840 magnetization augmentation part 4.9904613 magnetization Broyden mixing: rms(total) = 0.11983E+01 rms(broyden)= 0.11977E+01 rms(prec ) = 0.13600E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5039 2.2497 1.9039 1.0549 0.7624 0.4107 0.4107 0.3527 0.3527 0.2093 0.2093 0.2375 0.2375 0.1901 0.1445 0.1309 0.0808 0.0808 0.0520 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11184.11999918 -Hartree energ DENC = -17461.68268679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 434.51021077 PAW double counting = 14857.98029288 -14710.88800372 entropy T*S EENTRO = -0.30308398 eigenvalues EBANDS = -2093.20852281 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -294.23008887 eV energy without entropy = -293.92700489 energy(sigma->0) = -294.12906088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1590606E+00 (-0.4396964E-01) number of electron 183.9999852 magnetization augmentation part 4.7964052 magnetization Broyden mixing: rms(total) = 0.77158E+00 rms(broyden)= 0.76967E+00 rms(prec ) = 0.87840E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4960 2.1052 2.1052 1.0695 0.7545 0.4008 0.4008 0.3900 0.3900 0.2749 0.2749 0.2118 0.2118 0.1755 0.1755 0.1347 0.1347 0.0808 0.0808 0.0521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11184.11999918 -Hartree energ DENC = -17463.52273673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 434.60329753 PAW double counting = 14862.99952749 -14715.90048277 entropy T*S EENTRO = -0.46306752 eigenvalues EBANDS = -2091.14927101 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -294.07102824 eV energy without entropy = -293.60796072 energy(sigma->0) = -293.91667240 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) : 0.2003566E-01 (-0.7295191E-01) number of electron 183.9999847 magnetization augmentation part 4.8261577 magnetization Broyden mixing: rms(total) = 0.18689E+00 rms(broyden)= 0.18512E+00 rms(prec ) = 0.21131E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5370 2.3653 2.3653 1.0770 0.9745 0.5063 0.5063 0.4154 0.4154 0.3160 0.3160 0.2728 0.2107 0.2107 0.1638 0.1638 0.1290 0.1181 0.0808 0.0808 0.0521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11184.11999918 -Hartree energ DENC = -17465.00845755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 434.58705551 PAW double counting = 14855.91623815 -14708.80918199 entropy T*S EENTRO = -0.44293794 eigenvalues EBANDS = -2089.65541353 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -294.05099258 eV energy without entropy = -293.60805463 energy(sigma->0) = -293.90334660 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1082365E+00 (-0.8269782E-02) number of electron 183.9999841 magnetization augmentation part 4.9346196 magnetization Broyden mixing: rms(total) = 0.87332E+00 rms(broyden)= 0.87287E+00 rms(prec ) = 0.99540E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5288 2.3540 2.3540 1.1968 0.9245 0.5637 0.5637 0.4154 0.4154 0.3286 0.3286 0.2597 0.2122 0.2122 0.1829 0.1829 0.1382 0.1382 0.1200 0.0808 0.0808 0.0521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11184.11999918 -Hartree energ DENC = -17468.01366850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 434.61134691 PAW double counting = 14846.51442789 -14699.39226456 entropy T*S EENTRO = -0.38467931 eigenvalues EBANDS = -2086.85609630 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -294.15922908 eV energy without entropy = -293.77454977 energy(sigma->0) = -294.03100265 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.5711251E-01 (-0.7409650E-02) number of electron 183.9999850 magnetization augmentation part 4.8228476 magnetization Broyden mixing: rms(total) = 0.73535E+00 rms(broyden)= 0.73380E+00 rms(prec ) = 0.83513E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5282 2.4442 2.4442 1.0292 1.0292 0.6310 0.6310 0.4139 0.4139 0.3411 0.3313 0.3313 0.2447 0.2120 0.2120 0.1652 0.1652 0.1251 0.1251 0.1182 0.0808 0.0808 0.0521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11184.11999918 -Hartree energ DENC = -17468.21113393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 434.66164234 PAW double counting = 14847.64119645 -14700.51934400 entropy T*S EENTRO = -0.42065823 eigenvalues EBANDS = -2086.61552398 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -294.10211657 eV energy without entropy = -293.68145834 energy(sigma->0) = -293.96189716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7154647E-01 (-0.1270749E+00) number of electron 183.9999846 magnetization augmentation part 4.8846184 magnetization Broyden mixing: rms(total) = 0.99867E+00 rms(broyden)= 0.99729E+00 rms(prec ) = 0.11375E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5329 2.3852 2.3852 1.3419 1.0285 0.6115 0.6115 0.6158 0.4123 0.4123 0.3233 0.3233 0.2435 0.2435 0.2111 0.2111 0.1635 0.1635 0.0808 0.0808 0.1266 0.1147 0.1147 0.0521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11184.11999918 -Hartree energ DENC = -17469.62902907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 434.66674410 PAW double counting = 14838.87384416 -14691.74543948 entropy T*S EENTRO = -0.36990505 eigenvalues EBANDS = -2085.33158247 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -294.17366304 eV energy without entropy = -293.80375798 energy(sigma->0) = -294.05036135 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.9454709E-01 (-0.2198439E-01) number of electron 183.9999848 magnetization augmentation part 4.8371146 magnetization Broyden mixing: rms(total) = 0.44638E+00 rms(broyden)= 0.44441E+00 rms(prec ) = 0.50888E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5453 2.5352 2.5352 1.2488 1.2488 0.6623 0.6623 0.4135 0.4135 0.4631 0.4631 0.3136 0.3136 0.2478 0.2478 0.2113 0.2113 0.1639 0.1639 0.0808 0.0808 0.1273 0.1131 0.1131 0.0521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11184.11999918 -Hartree energ DENC = -17470.83129221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 434.72254486 PAW double counting = 14839.99858836 -14692.87443633 entropy T*S EENTRO = -0.48026211 eigenvalues EBANDS = -2083.97596330 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -294.07911595 eV energy without entropy = -293.59885384 energy(sigma->0) = -293.91902858 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1550029E-01 (-0.7315392E-02) number of electron 183.9999848 magnetization augmentation part 4.8815697 magnetization Broyden mixing: rms(total) = 0.17251E+00 rms(broyden)= 0.17212E+00 rms(prec ) = 0.19709E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5682 2.6175 2.6175 1.3735 1.3735 0.9361 0.6532 0.6532 0.4136 0.4136 0.3655 0.3655 0.3031 0.3031 0.2492 0.2492 0.2110 0.2110 0.1636 0.1636 0.0808 0.0808 0.1270 0.1136 0.1136 0.0521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11184.11999918 -Hartree energ DENC = -17471.84506147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 434.69071166 PAW double counting = 14827.92194541 -14680.78990043 entropy T*S EENTRO = -0.43742679 eigenvalues EBANDS = -2082.99658940 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -294.09461624 eV energy without entropy = -293.65718946 energy(sigma->0) = -293.94880732 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4005583E-01 (-0.2180607E-01) number of electron 183.9999852 magnetization augmentation part 4.7855697 magnetization Broyden mixing: rms(total) = 0.62158E+00 rms(broyden)= 0.62129E+00 rms(prec ) = 0.70910E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6001 3.2928 2.4247 1.5748 1.5748 0.9547 0.6924 0.6924 0.4127 0.4127 0.4575 0.4575 0.3267 0.3267 0.2113 0.2113 0.2336 0.2336 0.2170 0.1636 0.1636 0.0808 0.0808 0.1272 0.1134 0.1134 0.0521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11184.11999918 -Hartree energ DENC = -17473.12617739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 434.73244245 PAW double counting = 14832.18322293 -14685.05449227 entropy T*S EENTRO = -0.46254531 eigenvalues EBANDS = -2081.76882727 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -294.13467208 eV energy without entropy = -293.67212677 energy(sigma->0) = -293.98049031 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.3974812E-01 (-0.1259168E-01) number of electron 183.9999849 magnetization augmentation part 4.8248698 magnetization Broyden mixing: rms(total) = 0.18370E+00 rms(broyden)= 0.18330E+00 rms(prec ) = 0.20930E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6038 3.4559 2.4197 1.6314 1.4394 0.8800 0.7425 0.7425 0.4132 0.4132 0.5175 0.4832 0.4832 0.3252 0.3252 0.2113 0.2113 0.2366 0.2366 0.2410 0.1637 0.1637 0.0808 0.0808 0.1272 0.1134 0.1134 0.0521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11184.11999918 -Hartree energ DENC = -17474.37165750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 434.74632996 PAW double counting = 14829.86815750 -14682.73702778 entropy T*S EENTRO = -0.48318605 eigenvalues EBANDS = -2080.47924487 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -294.09492396 eV energy without entropy = -293.61173791 energy(sigma->0) = -293.93386194 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1533333E-01 (-0.2224097E-03) number of electron 183.9999848 magnetization augmentation part 4.8343397 magnetization Broyden mixing: rms(total) = 0.76255E-01 rms(broyden)= 0.75759E-01 rms(prec ) = 0.84969E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6384 3.9721 2.3886 1.7920 1.1622 1.1622 1.0735 0.7409 0.7409 0.4130 0.4130 0.4640 0.4384 0.4384 0.3264 0.3264 0.2113 0.2113 0.2332 0.2332 0.2391 0.1637 0.1637 0.0808 0.0808 0.1272 0.1134 0.1134 0.0521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11184.11999918 -Hartree energ DENC = -17475.63493819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 434.75177038 PAW double counting = 14827.92036568 -14680.78698364 entropy T*S EENTRO = -0.47400907 eigenvalues EBANDS = -2079.24816722 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -294.11025729 eV energy without entropy = -293.63624822 energy(sigma->0) = -293.95225426 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.9649979E-02 (-0.1509433E-03) number of electron 183.9999847 magnetization augmentation part 4.8564793 magnetization Broyden mixing: rms(total) = 0.70461E-01 rms(broyden)= 0.70333E-01 rms(prec ) = 0.80280E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6840 4.7096 2.2807 2.1539 1.3487 1.3487 1.0024 0.7348 0.7348 0.6519 0.4130 0.4130 0.4689 0.4500 0.4500 0.3265 0.3265 0.2113 0.2113 0.2338 0.2338 0.2382 0.1637 0.1637 0.0808 0.0808 0.1272 0.1134 0.1134 0.0521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11184.11999918 -Hartree energ DENC = -17476.45243662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 434.75628647 PAW double counting = 14826.38544785 -14679.24942998 entropy T*S EENTRO = -0.47092614 eigenvalues EBANDS = -2078.45055362 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -294.11990727 eV energy without entropy = -293.64898113 energy(sigma->0) = -293.96293189 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1023010E-01 (-0.2496986E-03) number of electron 183.9999848 magnetization augmentation part 4.8443624 magnetization Broyden mixing: rms(total) = 0.90964E-01 rms(broyden)= 0.90834E-01 rms(prec ) = 0.10444E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7226 5.4108 2.4323 2.4323 1.4170 1.4170 0.9895 0.7967 0.7967 0.6057 0.6057 0.4130 0.4130 0.4649 0.4048 0.4048 0.3257 0.3257 0.2113 0.2113 0.2339 0.2339 0.2381 0.1637 0.1637 0.0808 0.0808 0.1272 0.1134 0.1134 0.0521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11184.11999918 -Hartree energ DENC = -17477.62623117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 434.77049216 PAW double counting = 14826.77880419 -14679.64186930 entropy T*S EENTRO = -0.47836163 eigenvalues EBANDS = -2077.29467640 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -294.13013737 eV energy without entropy = -293.65177574 energy(sigma->0) = -293.97068349 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3996755E-02 (-0.7888513E-04) number of electron 183.9999848 magnetization augmentation part 4.8347884 magnetization Broyden mixing: rms(total) = 0.92122E-01 rms(broyden)= 0.92094E-01 rms(prec ) = 0.10517E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7440 5.8120 2.5102 2.5102 1.4637 1.4637 0.9471 0.8428 0.8428 0.6667 0.6667 0.5668 0.4130 0.4130 0.4267 0.4267 0.4178 0.3260 0.3260 0.2113 0.2113 0.2338 0.2338 0.2382 0.1637 0.1637 0.0808 0.0808 0.1272 0.1134 0.1134 0.0521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11184.11999918 -Hartree energ DENC = -17478.36305304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 434.77740085 PAW double counting = 14827.44924240 -14680.31276838 entropy T*S EENTRO = -0.48300155 eigenvalues EBANDS = -2076.56365918 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -294.13413412 eV energy without entropy = -293.65113257 energy(sigma->0) = -293.97313361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1587757E-02 (-0.9398004E-04) number of electron 183.9999848 magnetization augmentation part 4.8516537 magnetization Broyden mixing: rms(total) = 0.17292E-01 rms(broyden)= 0.17059E-01 rms(prec ) = 0.18898E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7755 6.1379 3.0100 2.3262 1.6800 1.2726 1.2726 0.7982 0.7982 0.7970 0.7970 0.5905 0.5905 0.4130 0.4130 0.4236 0.4236 0.3955 0.3260 0.3260 0.2113 0.2113 0.2338 0.2338 0.2382 0.1637 0.1637 0.0808 0.0808 0.1272 0.1134 0.1134 0.0521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11184.11999918 -Hartree energ DENC = -17478.71934250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 434.77611353 PAW double counting = 14827.62190081 -14680.48428542 entropy T*S EENTRO = -0.47733530 eigenvalues EBANDS = -2076.21447779 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -294.13572188 eV energy without entropy = -293.65838659 energy(sigma->0) = -293.97661012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2486059E-02 (-0.2082600E-04) number of electron 183.9999848 magnetization augmentation part 4.8500274 magnetization Broyden mixing: rms(total) = 0.16877E-01 rms(broyden)= 0.16849E-01 rms(prec ) = 0.18834E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8101 6.7663 3.2033 2.1786 2.1786 1.3725 1.3725 0.7967 0.7967 0.8466 0.8466 0.5787 0.5787 0.4130 0.4130 0.4283 0.4283 0.4453 0.4153 0.3260 0.3260 0.2113 0.2113 0.2338 0.2338 0.2382 0.1637 0.1637 0.0808 0.0808 0.1272 0.1134 0.1134 0.0521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11184.11999918 -Hartree energ DENC = -17478.84075187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 434.77382708 PAW double counting = 14828.12813341 -14680.99006716 entropy T*S EENTRO = -0.47565060 eigenvalues EBANDS = -2076.09540358 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -294.13820794 eV energy without entropy = -293.66255734 energy(sigma->0) = -293.97965774 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.1331675E-02 (-0.1161044E-04) number of electron 183.9999847 magnetization augmentation part 4.8525797 magnetization Broyden mixing: rms(total) = 0.46043E-01 rms(broyden)= 0.45994E-01 rms(prec ) = 0.52506E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8298 7.2300 3.2419 2.2678 2.2678 1.4184 1.4184 0.9469 0.8297 0.8297 0.6476 0.6476 0.6530 0.6530 0.4130 0.4130 0.4200 0.4200 0.4359 0.3851 0.3260 0.3260 0.2113 0.2113 0.2338 0.2338 0.2382 0.1637 0.1637 0.0808 0.0808 0.1272 0.1134 0.1134 0.0521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11184.11999918 -Hartree energ DENC = -17478.89351188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 434.77109876 PAW double counting = 14828.49618462 -14681.35788022 entropy T*S EENTRO = -0.47511605 eigenvalues EBANDS = -2076.04201963 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -294.13953962 eV energy without entropy = -293.66442357 energy(sigma->0) = -293.98116760 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.1057649E-02 (-0.8598917E-05) number of electron 183.9999847 magnetization augmentation part 4.8540182 magnetization Broyden mixing: rms(total) = 0.42331E-01 rms(broyden)= 0.42328E-01 rms(prec ) = 0.48421E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8426 7.3992 3.5011 2.2847 2.1069 1.4656 1.4656 0.9615 0.8685 0.8685 0.8192 0.8192 0.6159 0.5704 0.5704 0.4130 0.4130 0.4299 0.4299 0.4062 0.4062 0.3260 0.3260 0.2113 0.2113 0.2338 0.2338 0.2382 0.1637 0.1637 0.0808 0.0808 0.1272 0.1134 0.1134 0.0521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11184.11999918 -Hartree energ DENC = -17478.90356890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 434.76939308 PAW double counting = 14829.01135050 -14681.87300169 entropy T*S EENTRO = -0.47396404 eigenvalues EBANDS = -2076.03251099 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -294.14059726 eV energy without entropy = -293.66663323 energy(sigma->0) = -293.98260925 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.5684473E-03 (-0.1910514E-04) number of electron 183.9999848 magnetization augmentation part 4.8481976 magnetization Broyden mixing: rms(total) = 0.23682E-01 rms(broyden)= 0.23596E-01 rms(prec ) = 0.26836E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8690 7.7248 3.6123 2.3935 2.3935 1.5023 1.5023 0.9616 0.9616 0.8849 0.8849 0.8184 0.8184 0.5626 0.5626 0.4130 0.4130 0.5401 0.4275 0.4275 0.4160 0.3879 0.3260 0.3260 0.2113 0.2113 0.2338 0.2338 0.2382 0.1637 0.1637 0.0808 0.0808 0.1272 0.1134 0.1134 0.0521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11184.11999918 -Hartree energ DENC = -17478.92507710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 434.76943258 PAW double counting = 14829.34743101 -14682.20940521 entropy T*S EENTRO = -0.47582237 eigenvalues EBANDS = -2076.00942940 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -294.14116571 eV energy without entropy = -293.66534334 energy(sigma->0) = -293.98255826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.5915899E-03 (-0.4306141E-05) number of electron 183.9999848 magnetization augmentation part 4.8486459 magnetization Broyden mixing: rms(total) = 0.10990E-01 rms(broyden)= 0.10984E-01 rms(prec ) = 0.12546E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8950 7.9086 4.0476 2.4673 2.4673 1.5673 1.5673 1.1430 1.1430 0.8242 0.8242 0.8120 0.7795 0.7795 0.5564 0.5564 0.4130 0.4130 0.5222 0.4261 0.4261 0.4115 0.3841 0.3260 0.3260 0.2113 0.2113 0.2338 0.2338 0.2382 0.1637 0.1637 0.0808 0.0808 0.1272 0.1134 0.1134 0.0521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11184.11999918 -Hartree energ DENC = -17478.93215823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 434.76792532 PAW double counting = 14829.16149233 -14682.02338597 entropy T*S EENTRO = -0.47680491 eigenvalues EBANDS = -2076.00053061 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -294.14175730 eV energy without entropy = -293.66495239 energy(sigma->0) = -293.98282233 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.2504825E-03 (-0.2008814E-05) number of electron 183.9999848 magnetization augmentation part 4.8492868 magnetization Broyden mixing: rms(total) = 0.36850E-02 rms(broyden)= 0.36589E-02 rms(prec ) = 0.42159E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9098 8.0877 4.2885 2.5374 2.5374 1.7111 1.7111 1.0845 1.0845 0.9188 0.8337 0.8337 0.8232 0.8232 0.5635 0.5635 0.4130 0.4130 0.5514 0.4868 0.4250 0.4250 0.3903 0.3903 0.3260 0.3260 0.2113 0.2113 0.2338 0.2338 0.2382 0.1637 0.1637 0.0808 0.0808 0.1272 0.1134 0.1134 0.0521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11184.11999918 -Hartree energ DENC = -17478.92668818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 434.76745350 PAW double counting = 14829.01704013 -14681.87889896 entropy T*S EENTRO = -0.47601704 eigenvalues EBANDS = -2076.00660202 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -294.14200778 eV energy without entropy = -293.66599075 energy(sigma->0) = -293.98333544 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 44) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2140574E-03 (-0.9065513E-06) number of electron 183.9999848 magnetization augmentation part 4.8493569 magnetization Broyden mixing: rms(total) = 0.73880E-02 rms(broyden)= 0.73810E-02 rms(prec ) = 0.84248E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9421 8.3317 4.8444 2.5783 2.5783 1.7185 1.7185 1.3359 1.0876 1.0876 0.8751 0.8751 0.8165 0.8165 0.6579 0.6579 0.5580 0.5580 0.4130 0.4130 0.5046 0.4254 0.4254 0.4020 0.3863 0.3260 0.3260 0.2113 0.2113 0.2338 0.2338 0.2382 0.1637 0.1637 0.0808 0.0808 0.1272 0.1134 0.1134 0.0521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11184.11999918 -Hartree energ DENC = -17478.93210706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 434.76697222 PAW double counting = 14828.84140465 -14681.70320869 entropy T*S EENTRO = -0.47633278 eigenvalues EBANDS = -2076.00065494 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -294.14222184 eV energy without entropy = -293.66588906 energy(sigma->0) = -293.98344425 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 45) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1409221E-03 (-0.1068576E-05) number of electron 183.9999848 magnetization augmentation part 4.8474449 magnetization Broyden mixing: rms(total) = 0.13011E-01 rms(broyden)= 0.12998E-01 rms(prec ) = 0.14877E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9570 8.4711 5.1657 2.8471 2.5055 2.1397 1.4700 1.4700 1.1052 1.1052 0.8867 0.8867 0.8145 0.8145 0.6486 0.6486 0.5528 0.5528 0.4130 0.4130 0.5464 0.5104 0.4248 0.4248 0.3993 0.3866 0.3260 0.3260 0.2113 0.2113 0.2338 0.2338 0.2382 0.1637 0.1637 0.0808 0.0808 0.1272 0.1134 0.1134 0.0521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11184.11999918 -Hartree energ DENC = -17478.93849410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 434.76702002 PAW double counting = 14828.81637271 -14681.67823424 entropy T*S EENTRO = -0.47720944 eigenvalues EBANDS = -2075.99352248 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -294.14236276 eV energy without entropy = -293.66515333 energy(sigma->0) = -293.98329295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 46) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5033153E-04 (-0.7402241E-06) number of electron 183.9999848 magnetization augmentation part 4.8488142 magnetization Broyden mixing: rms(total) = 0.11966E-02 rms(broyden)= 0.11694E-02 rms(prec ) = 0.13209E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9777 8.5859 5.4285 3.0760 2.5168 2.1839 1.5025 1.5025 1.1450 1.1450 0.8107 0.8107 0.8776 0.8776 0.8863 0.8863 0.4130 0.4130 0.5593 0.5593 0.5687 0.5687 0.4568 0.4248 0.4248 0.4021 0.3854 0.3260 0.3260 0.2113 0.2113 0.2338 0.2338 0.2382 0.1637 0.1637 0.0808 0.0808 0.1272 0.1134 0.1134 0.0521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11184.11999918 -Hartree energ DENC = -17478.93682955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 434.76672706 PAW double counting = 14828.73198327 -14681.59380084 entropy T*S EENTRO = -0.47643518 eigenvalues EBANDS = -2075.99576262 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -294.14241310 eV energy without entropy = -293.66597791 energy(sigma->0) = -293.98360137 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 47) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.4057349E-04 (-0.1609249E-06) number of electron 183.9999848 magnetization augmentation part 4.8491005 magnetization Broyden mixing: rms(total) = 0.25892E-02 rms(broyden)= 0.25842E-02 rms(prec ) = 0.29526E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9891 8.6894 5.5967 3.3254 2.3705 2.3705 1.5805 1.5805 1.1583 1.1583 1.0213 0.8877 0.8877 0.8133 0.8133 0.7990 0.4130 0.4130 0.6064 0.6064 0.5585 0.5585 0.5577 0.4643 0.4249 0.4249 0.4019 0.3855 0.3260 0.3260 0.2113 0.2113 0.2338 0.2338 0.2382 0.1637 0.1637 0.0808 0.0808 0.1272 0.1134 0.1134 0.0521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11184.11999918 -Hartree energ DENC = -17478.93089599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 434.76653023 PAW double counting = 14828.71027454 -14681.57209085 entropy T*S EENTRO = -0.47638186 eigenvalues EBANDS = -2076.00159452 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -294.14245367 eV energy without entropy = -293.66607181 energy(sigma->0) = -293.98365972 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 48) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.2704364E-04 (-0.1288789E-06) number of electron 183.9999848 magnetization augmentation part 4.8490320 magnetization Broyden mixing: rms(total) = 0.38035E-03 rms(broyden)= 0.37375E-03 rms(prec ) = 0.42859E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0046 8.7707 5.8342 3.5230 2.4160 2.4160 1.6489 1.6489 1.2510 1.1112 1.1112 0.9929 0.9929 0.8060 0.8060 0.7365 0.7365 0.4130 0.4130 0.5901 0.5901 0.5584 0.5584 0.5047 0.4574 0.4249 0.4249 0.4015 0.3858 0.3260 0.3260 0.2113 0.2113 0.2338 0.2338 0.2382 0.1637 0.1637 0.0808 0.0808 0.1272 0.1134 0.1134 0.0521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11184.11999918 -Hartree energ DENC = -17478.92851870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 434.76650948 PAW double counting = 14828.72932317 -14681.59113628 entropy T*S EENTRO = -0.47643023 eigenvalues EBANDS = -2076.00393293 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -294.14248071 eV energy without entropy = -293.66605048 energy(sigma->0) = -293.98367064 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 49) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.2186107E-04 (-0.9347307E-07) number of electron 183.9999848 magnetization augmentation part 4.8487013 magnetization Broyden mixing: rms(total) = 0.24854E-02 rms(broyden)= 0.24840E-02 rms(prec ) = 0.28340E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0286 8.8004 6.2073 3.6844 2.6513 2.3989 1.8358 1.8358 1.3333 1.2331 1.2331 0.8819 0.8819 0.8636 0.8636 0.8107 0.8107 0.6146 0.6146 0.4130 0.4130 0.5581 0.5581 0.5756 0.4728 0.4249 0.4249 0.3260 0.3260 0.4006 0.4006 0.3852 0.2113 0.2113 0.2338 0.2338 0.2382 0.1637 0.1637 0.0808 0.0808 0.1272 0.1134 0.1134 0.0521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11184.11999918 -Hartree energ DENC = -17478.92938801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 434.76647399 PAW double counting = 14828.74770237 -14681.60952288 entropy T*S EENTRO = -0.47649887 eigenvalues EBANDS = -2076.00297395 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -294.14250257 eV energy without entropy = -293.66600371 energy(sigma->0) = -293.98366962 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 50) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.1165394E-04 (-0.6813210E-07) number of electron 183.9999848 magnetization augmentation part 4.8487616 magnetization Broyden mixing: rms(total) = 0.18862E-02 rms(broyden)= 0.18861E-02 rms(prec ) = 0.21562E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0969 8.8475 6.4920 3.9752 2.7799 2.1301 2.1301 1.6662 1.1583 1.1583 0.9687 0.9687 1.0066 0.9475 0.9475 0.7825 0.7825 0.6372 0.6372 0.3736 0.3736 0.5296 0.5296 0.4585 0.4585 0.0153 0.0365 0.0544 0.0620 0.0863 0.0863 0.1209 0.1460 0.2611 0.2611 0.1879 0.2815 0.3613 0.3970 0.3933 0.3866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11184.11999918 -Hartree energ DENC = -17478.92910230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 434.76641956 PAW double counting = 14828.75679820 -14681.61861897 entropy T*S EENTRO = -0.47652120 eigenvalues EBANDS = -2076.00319430 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -294.14251423 eV energy without entropy = -293.66599303 energy(sigma->0) = -293.98367383 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 51) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.6840656E-05 (-0.5711692E-07) number of electron 183.9999848 magnetization augmentation part 4.8487616 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11184.11999918 -Hartree energ DENC = -17478.92833529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 434.76636659 PAW double counting = 14828.74966153 -14681.61147081 entropy T*S EENTRO = -0.47638103 eigenvalues EBANDS = -2076.00406683 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -294.14252107 eV energy without entropy = -293.66614004 energy(sigma->0) = -293.98372739 -------------------------------------------------------------------------------------------------------- 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 -57.8736 2 -58.3847 3 -58.3899 4 -59.4981 5 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272.79060 731.67782 Hartree 5205.59734 4733.51818 7539.63389 -76.08257 146.70951 603.29881 E(xc) -692.37170 -692.24293 -692.21054 0.27897 -0.05389 -0.14726 Local -10448.98026 -9132.03974-15013.64080 12.17055 -434.51535 -1326.91065 n-local 19.10435 0.87902 15.47803 10.42527 12.12099 10.73643 augment 1.48070 2.33813 -1.43670 -1.24287 -0.47438 -0.59858 Kinetic 2627.84101 2639.86054 2580.93841 -6.50004 1.71648 -3.94511 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -6.2290417 -45.2390613 -32.3889197 6.7558781 -1.7060381 14.1114562 in kB -1.1088922 -8.0534443 -5.7658659 1.2026794 -0.3037084 2.5121172 external PRESSURE = -4.9760674 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 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-.350E+02 0.791E+02 -.353E+02 0.388E+02 -.878E+02 0.429E+02 -.248E+01 0.609E+01 -.562E+01 0.999E-05 0.426E-03 -.706E-04 ----------------------------------------------------------------------------------------------- 0.559E+02 0.402E+02 0.605E+01 0.639E-13 -.568E-13 0.213E-13 -.560E+02 -.402E+02 -.603E+01 0.777E-01 -.267E-01 -.138E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.48466 10.48124 5.69197 -0.135035 0.197334 0.223977 9.14149 7.77226 5.16171 -0.815360 -0.161801 -0.533980 5.25550 9.01488 4.30145 -0.387573 -0.573862 -0.296535 21.69373 13.65393 6.40333 4.079521 0.462705 2.811972 22.92575 13.14126 13.54410 -0.699932 1.185349 0.894230 16.84833 15.56212 6.40180 0.047091 2.281696 0.019100 8.95880 9.66282 5.08927 1.848583 -1.157347 0.781110 6.14604 10.62465 4.52243 -0.697066 -0.516370 1.253309 11.48383 10.71870 6.03259 -2.607362 -3.186966 9.322647 10.76922 7.72793 2.09130 0.656918 1.484128 1.666895 11.90733 7.94967 8.44991 -0.616746 -0.831195 -2.566462 21.02881 12.64972 7.69506 -2.196878 1.126420 -2.333294 18.77609 15.02294 5.52859 -3.093692 0.592835 -1.208646 18.30791 8.37728 5.87114 -1.562857 3.061848 -5.218164 16.15129 6.54570 4.68827 -7.405806 -12.795192 -15.829557 16.08492 7.40262 7.87370 -22.617182 -7.509227 -11.637274 9.37163 9.75764 3.39980 -2.716514 4.578549 -0.212469 9.77777 10.64594 6.27513 2.701983 -0.184121 -1.713267 6.86618 11.43827 3.28306 -2.521644 0.934460 -3.844787 5.07547 11.58311 5.26942 -3.444795 0.453541 0.909116 15.16722 12.50502 6.53591 0.190810 -2.516522 -3.043434 19.38790 10.12562 6.01092 -2.789433 -2.460913 0.224320 18.11907 14.44671 3.95041 1.583672 0.420167 3.374867 19.86221 16.43433 5.59569 -2.370185 -1.980597 3.493184 11.19702 8.41859 6.46705 3.183985 3.323040 1.992351 11.18700 8.88838 9.81027 0.672163 1.301386 -0.810222 2.94025 13.24809 10.85196 0.008358 -0.002473 -0.000556 16.60535 7.43177 5.66041 9.150177 13.465943 18.187983 17.27438 7.77132 8.41503 23.045323 6.624550 16.483161 16.86843 5.00446 3.65403 -1.492937 5.034631 -0.436968 7.24313 9.87187 6.57647 -0.277302 0.206723 0.094868 7.96399 11.44425 6.02865 -1.006815 -0.601388 -0.235292 8.83228 10.74354 3.04096 1.674195 -3.649614 1.032985 8.94490 7.18587 6.06255 -0.136309 0.329584 0.411429 10.07326 7.30757 4.78674 0.105807 0.561356 -0.168307 8.34125 7.49296 4.46092 -0.406051 -0.351585 -0.302535 4.45487 9.18713 3.55422 0.060912 -0.369162 0.069681 4.75064 8.75196 5.27119 0.352126 0.251589 -0.566342 5.85811 8.13161 4.00603 -0.202208 0.303244 -0.075186 6.14282 11.68484 2.49260 2.722764 -0.739334 2.700404 4.15968 11.23291 5.57552 2.176060 0.846280 -0.849412 11.84247 10.93203 4.84390 2.020065 1.358913 -6.255054 12.10951 11.72178 7.24632 -0.668742 -1.373460 -1.722369 15.20952 11.35080 5.28174 0.658072 2.883536 1.874497 13.21473 4.61842 2.15885 -0.250208 0.349917 0.036085 11.05578 6.71100 7.90528 0.752261 0.472656 1.683849 13.56071 7.59366 8.66188 -2.431290 0.609871 -0.167812 10.44260 9.44442 9.36276 -0.701916 -0.565032 -0.051367 11.70249 9.74652 10.15945 0.322145 -1.415202 -0.166463 11.25420 9.57298 3.61850 0.283088 -1.895826 -1.503681 27.64656 13.56256 12.37038 -0.032705 -0.000857 0.006849 19.24669 13.04989 7.15413 1.217069 -0.045027 0.213742 22.93698 14.15688 6.73173 -3.514694 -0.993328 -1.560111 16.31918 12.10283 4.11477 -0.876806 -0.389799 1.202990 21.76934 15.02553 14.97996 0.722159 -1.179097 -0.905233 29.29991 7.04546 14.48937 0.002615 -0.001299 0.001690 18.03855 10.42964 9.06360 -0.083082 -0.200631 -0.052024 16.77329 16.59560 5.89751 0.711259 -0.789395 0.384119 16.83097 15.81811 7.50402 0.625469 -0.537667 -0.780247 15.77761 15.25775 6.18609 1.463976 -1.285587 -0.247169 18.19598 15.09341 3.24693 0.351183 0.591351 -0.829681 19.68992 16.60742 6.67509 0.928631 -0.165762 -3.493238 18.29359 8.43728 4.10830 0.588359 -0.062947 2.222023 19.43877 8.04259 6.57687 1.602277 -1.794297 1.419206 14.86891 5.91904 5.13509 -0.139897 -0.203621 0.166777 15.80857 7.44699 3.49937 0.042949 -0.484703 -0.209440 14.96053 8.42642 8.57234 1.118092 -1.055961 -1.500348 15.39481 5.87129 7.76245 0.861439 1.844146 0.355717 17.02374 8.66545 9.16265 1.368608 -1.641642 -2.391324 18.05617 7.24392 9.21623 -2.463667 1.774919 -3.703157 17.67107 5.47346 3.20253 0.072915 -0.672785 -0.108650 17.16864 4.34148 4.27750 1.389611 -2.571075 2.014924 ----------------------------------------------------------------------------------- total drift: 0.045509 -0.005014 0.004796 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -294.1425210681 eV energy without entropy= -293.6661400386 energy(sigma->0) = -293.98372739 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.681 1.539 0.014 2.234 2 0.679 1.481 0.019 2.179 3 0.670 1.493 0.016 2.180 4 0.758 1.101 0.006 1.865 5 0.896 0.757 0.000 1.653 6 0.666 1.371 0.015 2.052 7 0.683 0.922 0.275 1.880 8 0.683 1.030 0.372 2.084 9 0.719 0.897 0.167 1.782 10 0.955 0.431 0.004 1.390 11 0.691 0.815 0.122 1.628 12 0.838 0.706 0.065 1.609 13 0.711 0.667 0.155 1.533 14 0.698 0.775 0.127 1.601 15 0.730 1.142 0.379 2.251 16 0.756 1.073 0.351 2.180 17 1.273 2.803 0.007 4.083 18 1.271 2.863 0.007 4.140 19 1.254 2.880 0.008 4.143 20 1.244 2.938 0.009 4.191 21 1.320 2.536 0.001 3.857 22 1.309 2.598 0.002 3.909 23 1.264 2.862 0.010 4.136 24 1.279 2.773 0.009 4.061 25 1.106 1.700 0.002 2.809 26 0.991 2.132 0.016 3.139 27 1.133 1.592 0.000 2.725 28 1.027 2.188 0.009 3.224 29 1.018 2.268 0.014 3.300 30 1.001 2.134 0.017 3.153 31 0.158 0.002 0.000 0.160 32 0.152 0.002 0.000 0.154 33 0.109 0.002 0.000 0.112 34 0.162 0.002 0.000 0.164 35 0.158 0.002 0.000 0.161 36 0.165 0.002 0.000 0.167 37 0.160 0.002 0.000 0.162 38 0.156 0.002 0.000 0.158 39 0.160 0.002 0.000 0.162 40 0.124 0.003 0.000 0.127 41 0.138 0.004 0.000 0.143 42 0.181 0.001 0.000 0.182 43 0.127 0.000 0.000 0.128 44 0.086 0.000 0.000 0.087 45 0.099 0.000 0.000 0.099 46 0.137 0.001 0.000 0.137 47 0.127 0.001 0.000 0.127 48 0.159 0.004 0.000 0.163 49 0.151 0.003 0.000 0.155 50 0.101 0.000 0.000 0.101 51 0.100 0.000 0.000 0.100 52 0.108 0.000 0.000 0.108 53 0.118 0.001 0.000 0.119 54 0.094 0.000 0.000 0.094 55 0.097 0.000 0.000 0.097 56 0.100 0.000 0.000 0.100 57 0.104 0.000 0.000 0.104 58 0.153 0.002 0.000 0.155 59 0.155 0.002 0.000 0.157 60 0.150 0.002 0.000 0.152 61 0.158 0.006 0.000 0.164 62 0.124 0.003 0.000 0.127 63 0.125 0.000 0.000 0.125 64 0.157 0.001 0.000 0.158 65 0.152 0.001 0.000 0.152 66 0.149 0.001 0.000 0.150 67 0.133 0.001 0.000 0.133 68 0.131 0.000 0.000 0.131 69 0.118 0.002 0.000 0.121 70 0.113 0.002 0.000 0.115 71 0.160 0.004 0.000 0.164 72 0.181 0.005 0.000 0.187 -------------------------------------------------- tot 34.00 50.54 2.20 86.73 total amount of memory used by VASP MPI-rank0 563013. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7981. 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): 832.151 User time (sec): 723.622 System time (sec): 108.529 Elapsed time (sec): 832.176 Maximum memory used (kb): 1338988. Average memory used (kb): N/A Minor page faults: 678787 Major page faults: 0 Voluntary context switches: 15971