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 11:24:38 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 0.203 0.529 0.305- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.254 0.398 0.257- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.124 0.458 0.207- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.658 0.638 0.507- 52 1.10 53 1.11 13 1.86 12 1.89 5 0.561 0.579 0.509- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.608 0.774 0.506- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.256 0.491 0.263- 17 1.65 18 1.65 2 1.87 1 1.88 8 0.156 0.538 0.224- 20 1.67 19 1.67 1 1.86 3 1.87 9 0.348 0.541 0.340- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.437 0.477 0.341- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.362 0.424 0.464- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.618 0.573 0.460- 22 1.65 21 1.66 5 1.87 4 1.89 13 0.655 0.724 0.462- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.649 0.421 0.457- 64 1.49 63 1.49 22 1.65 28 1.74 15 0.583 0.320 0.385- 65 1.49 66 1.49 30 1.73 28 1.75 16 0.578 0.364 0.580- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.269 0.523 0.164- 33 0.98 7 1.65 18 0.297 0.512 0.333- 9 1.65 7 1.65 19 0.180 0.563 0.130- 40 0.97 8 1.67 20 0.121 0.598 0.253- 41 0.97 8 1.67 21 0.616 0.581 0.350- 54 0.98 12 1.66 22 0.639 0.499 0.485- 14 1.65 12 1.65 23 0.653 0.712 0.351- 61 0.97 13 1.68 24 0.703 0.767 0.477- 62 0.97 13 1.67 25 0.383 0.479 0.382- 10 1.74 9 1.75 11 1.76 26 0.333 0.461 0.549- 48 1.02 49 1.02 11 1.73 27 0.460 0.556 0.348- 51 1.01 50 1.02 10 1.73 28 0.603 0.369 0.474- 14 1.74 15 1.75 16 1.76 29 0.613 0.383 0.667- 70 1.02 69 1.02 16 1.72 30 0.618 0.257 0.347- 71 1.01 72 1.02 15 1.73 31 0.191 0.501 0.364- 1 1.10 32 0.211 0.580 0.328- 1 1.10 33 0.244 0.545 0.135- 17 0.98 34 0.249 0.375 0.323- 2 1.10 35 0.286 0.379 0.230- 2 1.10 36 0.227 0.381 0.212- 2 1.10 37 0.098 0.465 0.157- 3 1.10 38 0.108 0.441 0.269- 3 1.10 39 0.146 0.418 0.184- 3 1.10 40 0.161 0.587 0.087- 19 0.97 41 0.092 0.585 0.278- 20 0.97 42 0.365 0.562 0.250- 9 1.49 43 0.346 0.600 0.401- 9 1.49 44 0.461 0.424 0.393- 10 1.50 45 0.439 0.460 0.244- 10 1.49 46 0.331 0.375 0.423- 11 1.49 47 0.402 0.390 0.503- 11 1.49 48 0.301 0.477 0.538- 26 1.02 49 0.348 0.493 0.593- 26 1.02 50 0.482 0.571 0.301- 27 1.02 51 0.466 0.579 0.407- 27 1.01 52 0.654 0.639 0.580- 4 1.10 53 0.692 0.619 0.494- 4 1.11 54 0.628 0.623 0.328- 21 0.98 55 0.561 0.569 0.581- 5 1.10 56 0.539 0.541 0.478- 5 1.10 57 0.546 0.628 0.497- 5 1.10 58 0.607 0.825 0.477- 6 1.10 59 0.610 0.780 0.579- 6 1.10 60 0.575 0.750 0.492- 6 1.10 61 0.660 0.750 0.313- 23 0.97 62 0.703 0.801 0.523- 24 0.97 63 0.660 0.416 0.360- 14 1.49 64 0.688 0.400 0.511- 14 1.49 65 0.542 0.288 0.418- 15 1.49 66 0.575 0.362 0.306- 15 1.49 67 0.541 0.412 0.587- 16 1.49 68 0.562 0.294 0.591- 16 1.49 69 0.620 0.432 0.681- 29 1.02 70 0.641 0.355 0.681- 29 1.02 71 0.642 0.267 0.302- 30 1.01 72 0.627 0.218 0.387- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.202860530 0.529171210 0.304919140 0.254206130 0.398290600 0.257076340 0.124058630 0.458117120 0.207051460 0.657746430 0.637551590 0.507169380 0.561004670 0.578764990 0.509037990 0.607597570 0.774306390 0.506008730 0.256490220 0.491421960 0.263168540 0.155943130 0.537525090 0.224454600 0.348125820 0.541329360 0.339723840 0.437357280 0.476698910 0.341109500 0.362470380 0.424214980 0.464204880 0.618337100 0.573132860 0.460220910 0.655462850 0.724136330 0.461658610 0.648744680 0.420666840 0.456527630 0.583433720 0.319590730 0.385227050 0.578498950 0.363962780 0.580182110 0.268779260 0.523333980 0.164466610 0.296864670 0.511710550 0.333238240 0.180009560 0.563188020 0.129740170 0.120900360 0.598489660 0.253278100 0.615927120 0.580938530 0.350459520 0.638600830 0.498675190 0.484757750 0.652549520 0.712272560 0.351216670 0.702569250 0.766648230 0.477486470 0.383016680 0.478869530 0.382132080 0.332844930 0.461459290 0.549457610 0.459855270 0.556041220 0.347703400 0.603205530 0.368551020 0.473882600 0.613329960 0.383330900 0.667469180 0.618130320 0.256651150 0.347309560 0.191053260 0.501172650 0.363739110 0.210711300 0.580137060 0.328490210 0.243538330 0.545056160 0.134718750 0.248911830 0.375285750 0.322861070 0.285863860 0.379007210 0.230382270 0.227410960 0.381441130 0.212269690 0.097643580 0.464821180 0.156886470 0.108302460 0.440802620 0.269239810 0.146091330 0.417835240 0.183501220 0.161449750 0.586991130 0.087197140 0.092229210 0.585435870 0.278198710 0.364810540 0.561828320 0.250407030 0.346391270 0.600016620 0.400923920 0.461032570 0.423570320 0.392969240 0.439167900 0.459655480 0.244330430 0.331147860 0.375148110 0.423202050 0.401903480 0.389864690 0.503317890 0.301245280 0.477488020 0.537758540 0.348450820 0.492697890 0.593164510 0.482453170 0.571275090 0.300963310 0.465691800 0.578594330 0.407017050 0.654022580 0.639159910 0.580334910 0.691830570 0.619089680 0.493905000 0.628375620 0.622974460 0.328040770 0.560733270 0.569443040 0.581338470 0.539109030 0.541423760 0.477563040 0.546313530 0.628439610 0.497307900 0.606711830 0.824884880 0.477156590 0.610120700 0.779662910 0.578927500 0.575383230 0.750262400 0.491860720 0.659870450 0.749951630 0.313232290 0.702953650 0.800554650 0.523430130 0.660262990 0.415603130 0.359798820 0.687798960 0.399709360 0.511318570 0.541587000 0.288062070 0.418216310 0.575380050 0.362431390 0.305535370 0.540648500 0.412260260 0.586813000 0.562065460 0.294023360 0.591420270 0.619860820 0.432286780 0.681236400 0.640592120 0.354777680 0.680710200 0.642362100 0.267239560 0.302329010 0.627273570 0.217896220 0.387455880 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) 0.20286053 0.52917121 0.30491914 0.25420613 0.39829060 0.25707634 0.12405863 0.45811712 0.20705146 0.65774643 0.63755159 0.50716938 0.56100467 0.57876499 0.50903799 0.60759757 0.77430639 0.50600873 0.25649022 0.49142196 0.26316854 0.15594313 0.53752509 0.22445460 0.34812582 0.54132936 0.33972384 0.43735728 0.47669891 0.34110950 0.36247038 0.42421498 0.46420488 0.61833710 0.57313286 0.46022091 0.65546285 0.72413633 0.46165861 0.64874468 0.42066684 0.45652763 0.58343372 0.31959073 0.38522705 0.57849895 0.36396278 0.58018211 0.26877926 0.52333398 0.16446661 0.29686467 0.51171055 0.33323824 0.18000956 0.56318802 0.12974017 0.12090036 0.59848966 0.25327810 0.61592712 0.58093853 0.35045952 0.63860083 0.49867519 0.48475775 0.65254952 0.71227256 0.35121667 0.70256925 0.76664823 0.47748647 0.38301668 0.47886953 0.38213208 0.33284493 0.46145929 0.54945761 0.45985527 0.55604122 0.34770340 0.60320553 0.36855102 0.47388260 0.61332996 0.38333090 0.66746918 0.61813032 0.25665115 0.34730956 0.19105326 0.50117265 0.36373911 0.21071130 0.58013706 0.32849021 0.24353833 0.54505616 0.13471875 0.24891183 0.37528575 0.32286107 0.28586386 0.37900721 0.23038227 0.22741096 0.38144113 0.21226969 0.09764358 0.46482118 0.15688647 0.10830246 0.44080262 0.26923981 0.14609133 0.41783524 0.18350122 0.16144975 0.58699113 0.08719714 0.09222921 0.58543587 0.27819871 0.36481054 0.56182832 0.25040703 0.34639127 0.60001662 0.40092392 0.46103257 0.42357032 0.39296924 0.43916790 0.45965548 0.24433043 0.33114786 0.37514811 0.42320205 0.40190348 0.38986469 0.50331789 0.30124528 0.47748802 0.53775854 0.34845082 0.49269789 0.59316451 0.48245317 0.57127509 0.30096331 0.46569180 0.57859433 0.40701705 0.65402258 0.63915991 0.58033491 0.69183057 0.61908968 0.49390500 0.62837562 0.62297446 0.32804077 0.56073327 0.56944304 0.58133847 0.53910903 0.54142376 0.47756304 0.54631353 0.62843961 0.49730790 0.60671183 0.82488488 0.47715659 0.61012070 0.77966291 0.57892750 0.57538323 0.75026240 0.49186072 0.65987045 0.74995163 0.31323229 0.70295365 0.80055465 0.52343013 0.66026299 0.41560313 0.35979882 0.68779896 0.39970936 0.51131857 0.54158700 0.28806207 0.41821631 0.57538005 0.36243139 0.30553537 0.54064850 0.41226026 0.58681300 0.56206546 0.29402336 0.59142027 0.61986082 0.43228678 0.68123640 0.64059212 0.35477768 0.68071020 0.64236210 0.26723956 0.30232901 0.62727357 0.21789622 0.38745588 position of ions in cartesian coordinates (Angst): 6.08581590 10.58342420 4.57378710 7.62618390 7.96581200 3.85614510 3.72175890 9.16234240 3.10577190 19.73239290 12.75103180 7.60754070 16.83014010 11.57529980 7.63556985 18.22792710 15.48612780 7.59013095 7.69470660 9.82843920 3.94752810 4.67829390 10.75050180 3.36681900 10.44377460 10.82658720 5.09585760 13.12071840 9.53397820 5.11664250 10.87411140 8.48429960 6.96307320 18.55011300 11.46265720 6.90331365 19.66388550 14.48272660 6.92487915 19.46234040 8.41333680 6.84791445 17.50301160 6.39181460 5.77840575 17.35496850 7.27925560 8.70273165 8.06337780 10.46667960 2.46699915 8.90594010 10.23421100 4.99857360 5.40028680 11.26376040 1.94610255 3.62701080 11.96979320 3.79917150 18.47781360 11.61877060 5.25689280 19.15802490 9.97350380 7.27136625 19.57648560 14.24545120 5.26825005 21.07707750 15.33296460 7.16229705 11.49050040 9.57739060 5.73198120 9.98534790 9.22918580 8.24186415 13.79565810 11.12082440 5.21555100 18.09616590 7.37102040 7.10823900 18.39989880 7.66661800 10.01203770 18.54390960 5.13302300 5.20964340 5.73159780 10.02345300 5.45608665 6.32133900 11.60274120 4.92735315 7.30614990 10.90112320 2.02078125 7.46735490 7.50571500 4.84291605 8.57591580 7.58014420 3.45573405 6.82232880 7.62882260 3.18404535 2.92930740 9.29642360 2.35329705 3.24907380 8.81605240 4.03859715 4.38273990 8.35670480 2.75251830 4.84349250 11.73982260 1.30795710 2.76687630 11.70871740 4.17298065 10.94431620 11.23656640 3.75610545 10.39173810 12.00033240 6.01385880 13.83097710 8.47140640 5.89453860 13.17503700 9.19310960 3.66495645 9.93443580 7.50296220 6.34803075 12.05710440 7.79729380 7.54976835 9.03735840 9.54976040 8.06637810 10.45352460 9.85395780 8.89746765 14.47359510 11.42550180 4.51444965 13.97075400 11.57188660 6.10525575 19.62067740 12.78319820 8.70502365 20.75491710 12.38179360 7.40857500 18.85126860 12.45948920 4.92061155 16.82199810 11.38886080 8.72007705 16.17327090 10.82847520 7.16344560 16.38940590 12.56879220 7.45961850 18.20135490 16.49769760 7.15734885 18.30362100 15.59325820 8.68391250 17.26149690 15.00524800 7.37791080 19.79611350 14.99903260 4.69848435 21.08860950 16.01109300 7.85145195 19.80788970 8.31206260 5.39698230 20.63396880 7.99418720 7.66977855 16.24761000 5.76124140 6.27324465 17.26140150 7.24862780 4.58303055 16.21945500 8.24520520 8.80219500 16.86196380 5.88046720 8.87130405 18.59582460 8.64573560 10.21854600 19.21776360 7.09555360 10.21065300 19.27086300 5.34479120 4.53493515 18.81820710 4.35792440 5.81183820 -------------------------------------------------------------------------------------------------------- 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 563009. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7977. 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 2383 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 : 330 total energy-change (2. order) : 0.1447235E+04 (-0.4419002E+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 = 13784.62052557 -Hartree energ DENC = -19303.61355900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.68977875 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02071831 eigenvalues EBANDS = -1103.33210113 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.23531468 eV energy without entropy = 1447.21459637 energy(sigma->0) = 1447.22840858 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223252E+04 (-0.1146183E+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 = 13784.62052557 -Hartree energ DENC = -19303.61355900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.68977875 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02822041 eigenvalues EBANDS = -2326.59160741 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 223.98331050 eV energy without entropy = 223.95509009 energy(sigma->0) = 223.97390369 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5871299E+03 (-0.5837579E+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 = 13784.62052557 -Hartree energ DENC = -19303.61355900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.68977875 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03018468 eigenvalues EBANDS = -2913.72347015 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.14658797 eV energy without entropy = -363.17677265 energy(sigma->0) = -363.15664953 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7036346E+02 (-0.7009152E+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 = 13784.62052557 -Hartree energ DENC = -19303.61355900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.68977875 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03894252 eigenvalues EBANDS = -2984.09568328 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.51004326 eV energy without entropy = -433.54898579 energy(sigma->0) = -433.52302411 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1573557E+01 (-0.1571068E+01) number of electron 184.0000025 magnetization augmentation part 8.2861407 magnetization Broyden mixing: rms(total) = 0.42604E+01 rms(broyden)= 0.42579E+01 rms(prec ) = 0.44207E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.62052557 -Hartree energ DENC = -19303.61355900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.68977875 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03911575 eigenvalues EBANDS = -2985.66941377 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.08360052 eV energy without entropy = -435.12271628 energy(sigma->0) = -435.09663911 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4598504E+02 (-0.1482427E+02) number of electron 184.0000017 magnetization augmentation part 6.3912501 magnetization Broyden mixing: rms(total) = 0.20794E+01 rms(broyden)= 0.20786E+01 rms(prec ) = 0.21179E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1504 1.1504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.62052557 -Hartree energ DENC = -19732.45753969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.00968993 PAW double counting = 10119.35718733 -9973.86387061 entropy T*S EENTRO = 0.04591510 eigenvalues EBANDS = -2531.05216897 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.09855575 eV energy without entropy = -389.14447085 energy(sigma->0) = -389.11386078 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3474441E+01 (-0.1329069E+01) number of electron 184.0000015 magnetization augmentation part 6.0989950 magnetization Broyden mixing: rms(total) = 0.10402E+01 rms(broyden)= 0.10400E+01 rms(prec ) = 0.10655E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2887 1.2887 1.2887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.62052557 -Hartree energ DENC = -19875.00747578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.22430206 PAW double counting = 15007.46623954 -14862.69111100 entropy T*S EENTRO = 0.02821264 eigenvalues EBANDS = -2392.50651310 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.62411448 eV energy without entropy = -385.65232712 energy(sigma->0) = -385.63351869 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1470640E+01 (-0.2233153E+00) number of electron 184.0000016 magnetization augmentation part 6.1950711 magnetization Broyden mixing: rms(total) = 0.43182E+00 rms(broyden)= 0.43175E+00 rms(prec ) = 0.45123E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4754 2.2753 1.0754 1.0754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.62052557 -Hartree energ DENC = -19948.22803413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.21966431 PAW double counting = 17224.42186654 -17079.85663458 entropy T*S EENTRO = 0.03314376 eigenvalues EBANDS = -2321.60571200 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.15347495 eV energy without entropy = -384.18661870 energy(sigma->0) = -384.16452287 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.5475301E+00 (-0.1554545E+00) number of electron 184.0000016 magnetization augmentation part 6.1682604 magnetization Broyden mixing: rms(total) = 0.12582E+00 rms(broyden)= 0.12568E+00 rms(prec ) = 0.14416E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3166 2.2968 1.0781 0.9458 0.9458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.62052557 -Hartree energ DENC = -20030.94984003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.42157334 PAW double counting = 18906.91856538 -18762.66003679 entropy T*S EENTRO = 0.01703393 eigenvalues EBANDS = -2242.21547185 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60594485 eV energy without entropy = -383.62297878 energy(sigma->0) = -383.61162283 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.7805584E-01 (-0.1498782E-01) number of electron 184.0000016 magnetization augmentation part 6.1581926 magnetization Broyden mixing: rms(total) = 0.94754E-01 rms(broyden)= 0.94713E-01 rms(prec ) = 0.11157E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2958 2.2669 1.2085 0.9621 1.0208 1.0208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.62052557 -Hartree energ DENC = -20048.05547219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.87488856 PAW double counting = 18972.99196057 -18828.70462471 entropy T*S EENTRO = 0.03672997 eigenvalues EBANDS = -2225.53360238 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52788901 eV energy without entropy = -383.56461899 energy(sigma->0) = -383.54013234 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2337687E-01 (-0.1747344E-01) number of electron 184.0000016 magnetization augmentation part 6.1582201 magnetization Broyden mixing: rms(total) = 0.85257E-01 rms(broyden)= 0.85066E-01 rms(prec ) = 0.99793E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2186 2.2297 1.4729 1.0309 1.0309 0.7737 0.7737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.62052557 -Hartree energ DENC = -20062.85422108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.13248792 PAW double counting = 18970.73427402 -18826.39059028 entropy T*S EENTRO = 0.03987008 eigenvalues EBANDS = -2211.02856396 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50451214 eV energy without entropy = -383.54438222 energy(sigma->0) = -383.51780217 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2130920E-01 (-0.1729432E-01) number of electron 184.0000016 magnetization augmentation part 6.1535217 magnetization Broyden mixing: rms(total) = 0.70335E-01 rms(broyden)= 0.70110E-01 rms(prec ) = 0.84324E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0998 2.2579 1.3919 0.9674 0.9674 0.8793 0.8793 0.3557 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.62052557 -Hartree energ DENC = -20072.89009891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.33950734 PAW double counting = 18972.65629252 -18828.29061675 entropy T*S EENTRO = 0.04309174 eigenvalues EBANDS = -2201.20361005 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48320294 eV energy without entropy = -383.52629468 energy(sigma->0) = -383.49756686 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.5086756E-02 (-0.7859345E-02) number of electron 184.0000016 magnetization augmentation part 6.1501727 magnetization Broyden mixing: rms(total) = 0.63939E-01 rms(broyden)= 0.63753E-01 rms(prec ) = 0.77824E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1479 2.2656 2.2656 1.1042 1.1042 0.7944 0.7944 0.5045 0.3498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.62052557 -Hartree energ DENC = -20076.07160031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.40036889 PAW double counting = 18976.75226808 -18832.38184218 entropy T*S EENTRO = 0.04212459 eigenvalues EBANDS = -2198.08166642 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47811619 eV energy without entropy = -383.52024077 energy(sigma->0) = -383.49215772 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1447876E-01 (-0.8539320E-02) number of electron 184.0000016 magnetization augmentation part 6.1526186 magnetization Broyden mixing: rms(total) = 0.44633E-01 rms(broyden)= 0.44372E-01 rms(prec ) = 0.54638E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2189 2.7108 2.7108 1.0872 1.0872 0.9234 0.8887 0.8887 0.3369 0.3369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.62052557 -Hartree energ DENC = -20096.07069953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.70713766 PAW double counting = 18951.00114083 -18806.57097190 entropy T*S EENTRO = 0.04261546 eigenvalues EBANDS = -2178.43509111 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46363743 eV energy without entropy = -383.50625289 energy(sigma->0) = -383.47784258 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.4541861E-02 (-0.1259383E-02) number of electron 184.0000016 magnetization augmentation part 6.1506909 magnetization Broyden mixing: rms(total) = 0.27906E-01 rms(broyden)= 0.27901E-01 rms(prec ) = 0.34423E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2451 3.2502 2.5192 1.0281 1.0281 1.0989 1.0987 1.0987 0.6066 0.3615 0.3615 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.62052557 -Hartree energ DENC = -20111.64641957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.93559224 PAW double counting = 18930.43624862 -18785.97615361 entropy T*S EENTRO = 0.04249029 eigenvalues EBANDS = -2163.11308469 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45909556 eV energy without entropy = -383.50158585 energy(sigma->0) = -383.47325899 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.8712776E-02 (-0.7744600E-03) number of electron 184.0000016 magnetization augmentation part 6.1476059 magnetization Broyden mixing: rms(total) = 0.14624E-01 rms(broyden)= 0.14539E-01 rms(prec ) = 0.19438E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3078 3.7631 2.4668 1.5148 0.9776 0.9776 1.1897 1.0764 0.9340 0.7788 0.3536 0.3536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.62052557 -Hartree energ DENC = -20122.04794064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04814368 PAW double counting = 18914.11664735 -18769.65304636 entropy T*S EENTRO = 0.04344983 eigenvalues EBANDS = -2152.83729336 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46780834 eV energy without entropy = -383.51125817 energy(sigma->0) = -383.48229162 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1339333E-01 (-0.6840087E-03) number of electron 184.0000016 magnetization augmentation part 6.1462947 magnetization Broyden mixing: rms(total) = 0.28056E-01 rms(broyden)= 0.27996E-01 rms(prec ) = 0.31676E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3539 3.9546 2.3235 2.3235 1.0958 1.0958 1.1410 1.1410 0.8483 0.8483 0.7675 0.3536 0.3536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.62052557 -Hartree energ DENC = -20130.92324949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10807230 PAW double counting = 18899.60347519 -18755.13647275 entropy T*S EENTRO = 0.04503599 eigenvalues EBANDS = -2144.04029408 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48120167 eV energy without entropy = -383.52623766 energy(sigma->0) = -383.49621366 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.8376652E-02 (-0.5026036E-03) number of electron 184.0000016 magnetization augmentation part 6.1470891 magnetization Broyden mixing: rms(total) = 0.10156E-01 rms(broyden)= 0.10075E-01 rms(prec ) = 0.11809E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3609 4.5256 2.3897 2.3897 1.1070 1.1070 1.0791 1.0791 1.0545 0.8230 0.8230 0.6067 0.3537 0.3537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.62052557 -Hartree energ DENC = -20135.02239041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12154760 PAW double counting = 18900.27166204 -18755.80411617 entropy T*S EENTRO = 0.04584593 eigenvalues EBANDS = -2139.96435847 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48957832 eV energy without entropy = -383.53542424 energy(sigma->0) = -383.50486029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3877867E-02 (-0.8211317E-04) number of electron 184.0000016 magnetization augmentation part 6.1474404 magnetization Broyden mixing: rms(total) = 0.86058E-02 rms(broyden)= 0.85992E-02 rms(prec ) = 0.10027E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3595 4.7558 2.5015 2.5015 1.0929 1.0929 1.1254 1.0872 1.0872 0.8380 0.8380 0.7028 0.7028 0.3537 0.3537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.62052557 -Hartree energ DENC = -20137.04420603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12630233 PAW double counting = 18898.20695943 -18753.73726562 entropy T*S EENTRO = 0.04701028 eigenvalues EBANDS = -2137.95448774 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49345619 eV energy without entropy = -383.54046647 energy(sigma->0) = -383.50912628 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.4228526E-02 (-0.4757542E-04) number of electron 184.0000016 magnetization augmentation part 6.1471639 magnetization Broyden mixing: rms(total) = 0.89324E-02 rms(broyden)= 0.89242E-02 rms(prec ) = 0.10371E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2875 4.7243 2.5026 2.5026 1.0820 1.0820 1.1323 1.0923 1.0923 0.8602 0.8602 0.7083 0.7083 0.3537 0.3537 0.2570 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.62052557 -Hartree energ DENC = -20138.21582139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12604567 PAW double counting = 18901.03166549 -18756.56210113 entropy T*S EENTRO = 0.04859697 eigenvalues EBANDS = -2136.78830148 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49768471 eV energy without entropy = -383.54628168 energy(sigma->0) = -383.51388370 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3355754E-05 (-0.1580623E-04) number of electron 184.0000016 magnetization augmentation part 6.1472580 magnetization Broyden mixing: rms(total) = 0.89020E-02 rms(broyden)= 0.89015E-02 rms(prec ) = 0.10334E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2069 4.7352 2.4995 2.4995 1.0687 1.0687 1.1367 1.0988 1.0988 0.8732 0.8732 0.7135 0.7135 0.3537 0.3537 0.2106 0.0133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.62052557 -Hartree energ DENC = -20138.21753188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12603792 PAW double counting = 18901.03643694 -18756.56686905 entropy T*S EENTRO = 0.04860548 eigenvalues EBANDS = -2136.78659864 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49768807 eV energy without entropy = -383.54629355 energy(sigma->0) = -383.51388989 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.5968936E-04 (-0.3421373E-06) number of electron 184.0000016 magnetization augmentation part 6.1472442 magnetization Broyden mixing: rms(total) = 0.90392E-02 rms(broyden)= 0.90390E-02 rms(prec ) = 0.10509E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1906 4.7214 2.4803 2.4803 1.0957 1.0791 1.0791 1.0280 1.0280 0.8642 0.8642 0.7406 0.7406 0.6140 0.6140 0.3537 0.3537 0.1038 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.62052557 -Hartree energ DENC = -20138.24187665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12640260 PAW double counting = 18901.26394139 -18756.79440247 entropy T*S EENTRO = 0.04862577 eigenvalues EBANDS = -2136.76266955 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49774776 eV energy without entropy = -383.54637352 energy(sigma->0) = -383.51395634 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1093855E-02 (-0.1555043E-04) number of electron 184.0000016 magnetization augmentation part 6.1470917 magnetization Broyden mixing: rms(total) = 0.10150E-01 rms(broyden)= 0.10149E-01 rms(prec ) = 0.11595E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1863 4.7362 2.4863 2.4863 1.1573 1.1573 1.0307 1.0307 1.0974 1.0740 1.0740 0.7568 0.7568 0.7263 0.7263 0.3537 0.3537 0.2215 0.1286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.62052557 -Hartree energ DENC = -20138.45071587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12847267 PAW double counting = 18905.12647777 -18760.65747144 entropy T*S EENTRO = 0.04886481 eigenvalues EBANDS = -2136.55670070 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49884161 eV energy without entropy = -383.54770642 energy(sigma->0) = -383.51512988 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6434506E-03 (-0.1237312E-04) number of electron 184.0000016 magnetization augmentation part 6.1469922 magnetization Broyden mixing: rms(total) = 0.14527E-01 rms(broyden)= 0.14525E-01 rms(prec ) = 0.15608E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2510 4.7123 2.4708 2.4708 1.8427 1.8427 1.0336 1.0336 1.1360 1.1360 1.0757 0.9093 0.9093 0.7169 0.7169 0.3539 0.3539 0.4672 0.4672 0.1207 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.62052557 -Hartree energ DENC = -20138.56784972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12908684 PAW double counting = 18907.50109889 -18763.03260020 entropy T*S EENTRO = 0.04903930 eigenvalues EBANDS = -2136.44049133 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49948506 eV energy without entropy = -383.54852436 energy(sigma->0) = -383.51583149 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1826841E-02 (-0.4284361E-04) number of electron 184.0000016 magnetization augmentation part 6.1467106 magnetization Broyden mixing: rms(total) = 0.25174E-01 rms(broyden)= 0.25170E-01 rms(prec ) = 0.26209E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4006 4.7050 3.3907 3.3907 2.4765 2.4765 1.1978 1.1978 1.2172 1.0824 1.0824 0.9590 0.9590 0.7594 0.7594 0.5512 0.5512 0.3539 0.3539 0.4271 0.1209 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.62052557 -Hartree energ DENC = -20138.89018511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13234219 PAW double counting = 18914.42704971 -18769.95956253 entropy T*S EENTRO = 0.04937051 eigenvalues EBANDS = -2136.12255784 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50131190 eV energy without entropy = -383.55068242 energy(sigma->0) = -383.51776874 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.5717522E-02 (-0.4330507E-03) number of electron 184.0000016 magnetization augmentation part 6.1460951 magnetization Broyden mixing: rms(total) = 0.66455E-01 rms(broyden)= 0.66453E-01 rms(prec ) = 0.67403E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4582 4.4017 4.4017 4.4618 2.4026 2.4026 1.3766 1.2101 1.2101 1.0944 1.0944 0.9846 0.9846 0.7621 0.7621 0.5999 0.5999 0.3539 0.3539 0.5224 0.5224 0.1209 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.62052557 -Hartree energ DENC = -20139.73922666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13745831 PAW double counting = 18934.91452966 -18790.44975345 entropy T*S EENTRO = 0.05030614 eigenvalues EBANDS = -2135.28257459 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50702942 eV energy without entropy = -383.55733557 energy(sigma->0) = -383.52379814 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5432869E-02 (-0.3236417E-03) number of electron 184.0000016 magnetization augmentation part 6.1457339 magnetization Broyden mixing: rms(total) = 0.10035E+00 rms(broyden)= 0.10035E+00 rms(prec ) = 0.10145E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5233 5.7986 4.0166 4.0166 2.7195 2.3115 1.8590 1.8590 1.0969 1.0969 1.1011 1.1011 0.8869 0.8869 0.9083 0.5963 0.5963 0.6666 0.6666 0.3539 0.3539 0.4994 0.1209 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.62052557 -Hartree energ DENC = -20140.28357486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13881987 PAW double counting = 18953.31174870 -18808.84829984 entropy T*S EENTRO = 0.05054262 eigenvalues EBANDS = -2134.74392994 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51246229 eV energy without entropy = -383.56300491 energy(sigma->0) = -383.52930983 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.8570431E-05 (-0.9034383E-04) number of electron 184.0000016 magnetization augmentation part 6.1457873 magnetization Broyden mixing: rms(total) = 0.91583E-01 rms(broyden)= 0.91580E-01 rms(prec ) = 0.92566E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4986 6.3192 3.8182 3.8182 2.8802 2.3612 1.8288 1.8288 1.0996 1.0996 1.1104 1.0516 0.9123 0.9123 0.8811 0.6880 0.6880 0.6660 0.5962 0.5962 0.3539 0.3539 0.4842 0.1209 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.62052557 -Hartree energ DENC = -20140.90610552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13552414 PAW double counting = 18947.09238551 -18802.62689664 entropy T*S EENTRO = 0.05028007 eigenvalues EBANDS = -2134.11987245 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51245372 eV energy without entropy = -383.56273380 energy(sigma->0) = -383.52921375 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) : 0.1702145E-02 (-0.1416733E-03) number of electron 184.0000016 magnetization augmentation part 6.1461994 magnetization Broyden mixing: rms(total) = 0.70541E-01 rms(broyden)= 0.70541E-01 rms(prec ) = 0.71375E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5085 6.3082 4.1740 4.1740 2.9192 2.3435 1.8103 1.8103 1.1331 1.1331 1.0894 1.0894 0.8733 0.8733 0.9408 0.9408 0.7679 0.6751 0.6751 0.5792 0.5792 0.3539 0.3539 0.4847 0.1209 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.62052557 -Hartree energ DENC = -20140.96466944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13143449 PAW double counting = 18936.96187970 -18792.49490298 entropy T*S EENTRO = 0.05043923 eigenvalues EBANDS = -2134.05716374 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51075158 eV energy without entropy = -383.56119081 energy(sigma->0) = -383.52756466 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1955055E-02 (-0.2930323E-04) number of electron 184.0000016 magnetization augmentation part 6.1459287 magnetization Broyden mixing: rms(total) = 0.79102E-01 rms(broyden)= 0.79102E-01 rms(prec ) = 0.79908E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4856 6.7811 3.5055 3.5055 3.3375 2.3289 2.3289 1.3975 1.3975 1.1467 1.1467 1.2325 1.0269 1.0269 0.8813 0.8813 0.7452 0.7452 0.6886 0.5905 0.5905 0.3539 0.3539 0.5429 0.4825 0.1209 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.62052557 -Hartree energ DENC = -20141.18107127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13268085 PAW double counting = 18941.28490252 -18796.81858513 entropy T*S EENTRO = 0.05010962 eigenvalues EBANDS = -2133.84297439 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51270663 eV energy without entropy = -383.56281625 energy(sigma->0) = -383.52940984 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.9214764E-03 (-0.1387572E-04) number of electron 184.0000016 magnetization augmentation part 6.1458377 magnetization Broyden mixing: rms(total) = 0.81166E-01 rms(broyden)= 0.81165E-01 rms(prec ) = 0.81957E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4590 6.8618 3.6323 3.6323 3.4153 2.3607 2.3607 1.4828 1.4828 1.1315 1.1315 1.1240 1.1240 1.0137 0.8576 0.8576 0.7153 0.7153 0.6711 0.6018 0.6018 0.3539 0.3539 0.4855 0.4231 0.4231 0.1209 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.62052557 -Hartree energ DENC = -20141.35619658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13252098 PAW double counting = 18943.65633226 -18799.19043439 entropy T*S EENTRO = 0.04996870 eigenvalues EBANDS = -2133.66805025 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51362811 eV energy without entropy = -383.56359680 energy(sigma->0) = -383.53028434 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) : 0.1574481E-02 (-0.1463924E-03) number of electron 184.0000016 magnetization augmentation part 6.1462402 magnetization Broyden mixing: rms(total) = 0.58031E-01 rms(broyden)= 0.58030E-01 rms(prec ) = 0.58646E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4892 7.2870 4.0586 3.5372 3.5372 2.4121 2.4121 1.5396 1.5396 1.1645 1.1645 1.1008 1.1008 0.9189 0.9189 0.9741 0.7964 0.7964 0.5872 0.5872 0.5857 0.5857 0.6616 0.6279 0.3539 0.3539 0.4859 0.1209 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.62052557 -Hartree energ DENC = -20141.30065498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12646397 PAW double counting = 18932.20758044 -18787.73998896 entropy T*S EENTRO = 0.05021736 eigenvalues EBANDS = -2133.71790262 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51205363 eV energy without entropy = -383.56227099 energy(sigma->0) = -383.52879275 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4098393E-03 (-0.1677602E-04) number of electron 184.0000016 magnetization augmentation part 6.1462466 magnetization Broyden mixing: rms(total) = 0.54697E-01 rms(broyden)= 0.54697E-01 rms(prec ) = 0.55217E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4880 7.5444 4.1821 3.7350 3.7350 2.3825 2.3825 1.4655 1.4655 1.2121 1.2121 1.0644 1.0644 1.0176 0.9296 0.9296 0.7798 0.7798 0.8084 0.8084 0.6824 0.5732 0.5732 0.3539 0.3539 0.4837 0.5116 0.5116 0.1209 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.62052557 -Hartree energ DENC = -20141.34114530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12374759 PAW double counting = 18929.86258953 -18785.39454285 entropy T*S EENTRO = 0.04996426 eigenvalues EBANDS = -2133.67530787 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51246347 eV energy without entropy = -383.56242773 energy(sigma->0) = -383.52911822 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.4492916E-03 (-0.6764219E-04) number of electron 184.0000016 magnetization augmentation part 6.1464134 magnetization Broyden mixing: rms(total) = 0.39854E-01 rms(broyden)= 0.39854E-01 rms(prec ) = 0.40239E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5190 7.6565 4.3621 3.9943 3.9943 2.4210 2.4210 1.6121 1.6121 1.2361 1.2361 1.1464 1.1464 1.0833 1.0833 1.0071 0.8354 0.8354 0.7885 0.7885 0.6580 0.6580 0.5889 0.5889 0.3539 0.3539 0.4856 0.4911 0.4911 0.1209 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.62052557 -Hartree energ DENC = -20141.32397469 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12034178 PAW double counting = 18923.56952141 -18779.10049027 entropy T*S EENTRO = 0.04997806 eigenvalues EBANDS = -2133.68962162 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51201418 eV energy without entropy = -383.56199224 energy(sigma->0) = -383.52867353 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.5645927E-04 (-0.3241215E-04) number of electron 184.0000016 magnetization augmentation part 6.1466177 magnetization Broyden mixing: rms(total) = 0.29037E-01 rms(broyden)= 0.29037E-01 rms(prec ) = 0.29332E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5866 7.9393 4.7189 4.7189 4.4317 2.4537 2.4537 1.8061 1.8061 1.3130 1.3130 1.2434 1.2434 1.0702 1.0702 0.9145 0.9145 0.9191 0.8403 0.8403 0.6790 0.6579 0.6579 0.5986 0.5986 0.3539 0.3539 0.4847 0.5414 0.5414 0.1209 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.62052557 -Hartree energ DENC = -20141.30018913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11699436 PAW double counting = 18917.98945353 -18773.51949363 entropy T*S EENTRO = 0.04998719 eigenvalues EBANDS = -2133.71094120 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51195772 eV energy without entropy = -383.56194490 energy(sigma->0) = -383.52862011 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.3643989E-04 (-0.6430486E-04) number of electron 184.0000016 magnetization augmentation part 6.1468148 magnetization Broyden mixing: rms(total) = 0.13422E-01 rms(broyden)= 0.13420E-01 rms(prec ) = 0.13589E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6368 8.3732 5.0826 5.0826 5.0699 2.6057 2.6057 1.8501 1.8501 1.2510 1.2510 1.2157 1.2157 1.1286 1.1286 1.0530 0.9675 0.9675 0.8766 0.8766 0.7029 0.7029 0.3539 0.3539 0.5983 0.5983 0.6565 0.6565 0.4851 0.5302 0.5302 0.1209 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.62052557 -Hartree energ DENC = -20141.28083740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11346327 PAW double counting = 18910.42751603 -18765.95640317 entropy T*S EENTRO = 0.05003710 eigenvalues EBANDS = -2133.72792827 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51192128 eV energy without entropy = -383.56195837 energy(sigma->0) = -383.52860031 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1410925E-03 (-0.1340453E-04) number of electron 184.0000016 magnetization augmentation part 6.1468793 magnetization Broyden mixing: rms(total) = 0.72879E-02 rms(broyden)= 0.72871E-02 rms(prec ) = 0.73941E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6359 8.2674 5.0619 5.0619 5.2463 2.8395 2.5693 2.1580 2.1580 1.3474 1.3474 1.1272 1.1272 1.1959 1.1959 0.9953 0.9953 1.0536 0.8594 0.8594 0.7295 0.7295 0.5321 0.5321 0.3539 0.3539 0.5935 0.5935 0.6590 0.6590 0.4841 0.5423 0.1209 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.62052557 -Hartree energ DENC = -20141.29179269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11174353 PAW double counting = 18908.08724862 -18763.61573581 entropy T*S EENTRO = 0.04998114 eigenvalues EBANDS = -2133.71573832 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51206237 eV energy without entropy = -383.56204351 energy(sigma->0) = -383.52872275 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.7667655E-04 (-0.1041215E-05) number of electron 184.0000016 magnetization augmentation part 6.1468742 magnetization Broyden mixing: rms(total) = 0.84681E-02 rms(broyden)= 0.84681E-02 rms(prec ) = 0.85932E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6145 8.3021 5.3292 5.0840 5.0840 2.8113 2.8113 2.0261 2.0261 1.3087 1.3087 1.3287 1.3287 1.1469 1.1469 0.9749 0.9749 1.0008 0.8671 0.8671 0.3539 0.3539 0.6646 0.6646 0.6793 0.6793 0.4851 0.6188 0.6188 0.6160 0.6160 0.5397 0.5397 0.1209 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.62052557 -Hartree energ DENC = -20141.30300326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11211411 PAW double counting = 18908.91339126 -18764.44201562 entropy T*S EENTRO = 0.04999151 eigenvalues EBANDS = -2133.70484821 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51213905 eV energy without entropy = -383.56213055 energy(sigma->0) = -383.52880288 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3766898E-04 (-0.2644175E-06) number of electron 184.0000016 magnetization augmentation part 6.1468823 magnetization Broyden mixing: rms(total) = 0.85904E-02 rms(broyden)= 0.85904E-02 rms(prec ) = 0.87128E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6287 8.4799 5.5342 5.1017 5.1017 3.1382 2.4938 2.0508 1.8915 1.8915 1.3295 1.3295 1.3548 1.0996 1.0996 1.0365 1.0365 0.9924 0.8637 0.8637 0.8846 0.8846 0.7134 0.7134 0.5329 0.5329 0.3539 0.3539 0.5963 0.5963 0.6544 0.6544 0.6113 0.4849 0.1209 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.62052557 -Hartree energ DENC = -20141.30524723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11189790 PAW double counting = 18909.17130255 -18764.69989992 entropy T*S EENTRO = 0.04998086 eigenvalues EBANDS = -2133.70244204 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51217672 eV energy without entropy = -383.56215758 energy(sigma->0) = -383.52883700 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.4474726E-04 (-0.6243832E-06) number of electron 184.0000016 magnetization augmentation part 6.1469170 magnetization Broyden mixing: rms(total) = 0.72488E-02 rms(broyden)= 0.72488E-02 rms(prec ) = 0.73560E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6139 8.5239 5.5907 5.0952 5.0952 2.9313 2.5144 2.0575 2.0575 1.8165 1.3446 1.3446 1.4168 1.1249 1.1249 1.0950 1.0950 0.9160 0.9160 0.8167 0.8167 0.8509 0.8509 0.8520 0.6680 0.6680 0.6639 0.6639 0.3539 0.3539 0.5966 0.5966 0.5340 0.5340 0.4850 0.1209 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.62052557 -Hartree energ DENC = -20141.31813753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11165936 PAW double counting = 18909.25757646 -18764.78605587 entropy T*S EENTRO = 0.04996363 eigenvalues EBANDS = -2133.68945867 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51222146 eV energy without entropy = -383.56218510 energy(sigma->0) = -383.52887601 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1193430E-04 (-0.9614717E-07) number of electron 184.0000016 magnetization augmentation part 6.1469077 magnetization Broyden mixing: rms(total) = 0.71873E-02 rms(broyden)= 0.71873E-02 rms(prec ) = 0.72863E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6072 8.5342 5.7233 5.0888 5.0888 3.1084 2.4730 2.1028 2.1028 1.4320 1.4320 1.5136 1.5136 1.2827 1.2827 1.1078 1.1078 0.9603 0.9603 0.8783 0.8783 0.8788 0.7519 0.7519 0.5341 0.5341 0.3539 0.3539 0.7193 0.7193 0.5982 0.5982 0.6664 0.6664 0.4849 0.5560 0.1209 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.62052557 -Hartree energ DENC = -20141.32385867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11177436 PAW double counting = 18909.53274948 -18765.06127353 entropy T*S EENTRO = 0.04994700 eigenvalues EBANDS = -2133.68380320 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51223340 eV energy without entropy = -383.56218040 energy(sigma->0) = -383.52888240 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1660011E-04 (-0.3582725E-06) number of electron 184.0000016 magnetization augmentation part 6.1469025 magnetization Broyden mixing: rms(total) = 0.64374E-02 rms(broyden)= 0.64374E-02 rms(prec ) = 0.65201E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6421 8.8643 6.0845 5.0639 5.0639 3.0819 2.4339 2.1817 2.1817 2.0194 2.0194 1.5217 1.5217 1.2846 1.2846 1.0972 1.0972 0.9427 0.9427 0.8998 0.8998 0.7824 0.7824 0.8703 0.8703 0.5338 0.5338 0.3539 0.3539 0.5968 0.5968 0.6913 0.6913 0.7223 0.6421 0.6421 0.4849 0.1209 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.62052557 -Hartree energ DENC = -20141.32829287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11170999 PAW double counting = 18909.60847551 -18765.13696328 entropy T*S EENTRO = 0.04992514 eigenvalues EBANDS = -2133.67933565 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51225000 eV energy without entropy = -383.56217514 energy(sigma->0) = -383.52889171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) : 0.2033183E-05 (-0.7819029E-06) number of electron 184.0000016 magnetization augmentation part 6.1469025 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13784.62052557 -Hartree energ DENC = -20141.32629504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11130220 PAW double counting = 18909.11306902 -18764.64147318 entropy T*S EENTRO = 0.04989747 eigenvalues EBANDS = -2133.68097960 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51224796 eV energy without entropy = -383.56214544 energy(sigma->0) = -383.52888046 -------------------------------------------------------------------------------------------------------- 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 -57.5860 2 -57.4228 3 -57.9737 4 -57.6571 5 -57.5779 6 -58.0263 7 -93.0715 8 -93.5205 9 -93.0663 10 -92.7940 11 -92.7785 12 -93.1941 13 -93.5797 14 -93.1408 15 -92.8372 16 -92.7920 17 -79.3793 18 -79.7182 19 -80.4418 20 -80.2499 21 -79.5033 22 -79.8113 23 -80.4939 24 -80.3005 25 -71.9857 26 -72.2289 27 -72.2658 28 -71.9418 29 -72.1678 30 -72.3439 31 -41.7085 32 -41.6178 33 -43.4271 34 -41.2203 35 -41.1792 36 -41.2790 37 -41.7739 38 -41.8059 39 -41.7408 40 -44.7507 41 -44.6419 42 -39.7847 43 -39.7461 44 -39.7023 45 -39.7764 46 -39.7204 47 -39.8145 48 -42.9382 49 -42.9207 50 -42.8925 51 -43.0282 52 -41.7651 53 -41.6786 54 -43.5580 55 -41.3725 56 -41.3100 57 -41.4498 58 -41.8181 59 -41.8601 60 -41.7967 61 -44.8196 62 -44.7689 63 -39.9108 64 -39.8497 65 -39.8694 66 -39.8275 67 -39.7331 68 -39.7998 69 -42.8831 70 -42.9168 71 -43.0848 72 -43.0536 E-fermi : -5.1955 XC(G=0): -1.0379 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0685 2.00000 2 -25.0055 2.00000 3 -24.5198 2.00000 4 -24.4466 2.00000 5 -24.1550 2.00000 6 -24.0632 2.00000 7 -23.6444 2.00000 8 -23.5360 2.00000 9 -20.5229 2.00000 10 -20.5146 2.00000 11 -20.3388 2.00000 12 -20.3262 2.00000 13 -19.5495 2.00000 14 -19.5460 2.00000 15 -17.2925 2.00000 16 -17.2333 2.00000 17 -16.7965 2.00000 18 -16.7094 2.00000 19 -16.3961 2.00000 20 -16.2835 2.00000 21 -13.7161 2.00000 22 -13.5933 2.00000 23 -13.3739 2.00000 24 -13.2431 2.00000 25 -12.8123 2.00000 26 -12.7571 2.00000 27 -12.5611 2.00000 28 -12.5036 2.00000 29 -12.2760 2.00000 30 -12.1523 2.00000 31 -11.7087 2.00000 32 -11.6405 2.00000 33 -11.4730 2.00000 34 -11.3549 2.00000 35 -11.3042 2.00000 36 -11.2972 2.00000 37 -10.5631 2.00000 38 -10.5262 2.00000 39 -10.2524 2.00000 40 -10.1837 2.00000 41 -10.0009 2.00000 42 -9.9368 2.00000 43 -9.8424 2.00000 44 -9.7933 2.00000 45 -9.6524 2.00000 46 -9.6321 2.00000 47 -9.5672 2.00000 48 -9.4965 2.00000 49 -9.4636 2.00000 50 -9.3843 2.00000 51 -9.2646 2.00000 52 -9.1676 2.00000 53 -9.1562 2.00000 54 -9.0951 2.00000 55 -9.0800 2.00000 56 -8.9583 2.00000 57 -8.7950 2.00000 58 -8.7299 2.00000 59 -8.6453 2.00000 60 -8.6267 2.00000 61 -8.4839 2.00000 62 -8.4598 2.00000 63 -8.2351 2.00000 64 -8.1974 2.00000 65 -8.0886 2.00000 66 -8.0750 2.00000 67 -7.9264 2.00000 68 -7.9222 2.00000 69 -7.8397 2.00000 70 -7.8126 2.00000 71 -7.5469 2.00000 72 -7.4682 2.00000 73 -7.4506 2.00000 74 -7.3562 2.00000 75 -7.1962 2.00000 76 -7.1012 2.00000 77 -7.0753 2.00000 78 -7.0423 2.00000 79 -6.8787 2.00000 80 -6.8567 2.00000 81 -6.7714 2.00000 82 -6.7388 2.00000 83 -6.7008 2.00000 84 -6.5746 2.00000 85 -6.0979 2.00000 86 -6.0460 2.00000 87 -5.9660 2.00000 88 -5.9069 2.00001 89 -5.4046 2.05849 90 -5.4016 2.05602 91 -5.3533 1.97429 92 -5.3331 1.91120 93 -0.8341 -0.00000 94 -0.7767 -0.00000 95 -0.3713 -0.00000 96 -0.3446 -0.00000 97 -0.2072 -0.00000 98 -0.1115 -0.00000 99 -0.0673 -0.00000 100 -0.0465 -0.00000 101 0.1406 0.00000 102 0.2387 0.00000 103 0.2863 0.00000 104 0.3324 0.00000 105 0.3733 0.00000 106 0.4061 0.00000 107 0.5116 0.00000 108 0.5245 0.00000 109 0.5438 0.00000 110 0.5981 0.00000 111 0.6350 0.00000 112 0.6592 0.00000 113 0.6722 0.00000 114 0.6934 0.00000 115 0.7484 0.00000 116 0.7570 0.00000 117 0.8029 0.00000 118 0.8132 0.00000 119 0.8305 0.00000 120 0.8407 0.00000 121 0.9046 0.00000 122 0.9171 0.00000 123 0.9248 0.00000 124 1.0315 0.00000 125 1.0466 0.00000 126 1.0781 0.00000 127 1.0988 0.00000 128 1.1145 0.00000 129 1.1422 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.537 18.000 0.002 0.004 -0.002 -0.006 -0.014 0.005 0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005 0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002 -0.001 -0.002 -0.003 0.001 -4.310 0.005 -0.002 8.435 -0.004 -0.006 8.446 -0.003 0.005 -18.663 0.005 -0.010 -0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.654 0.003 0.004 0.005 0.005 -0.002 8.435 -0.010 0.003 -18.641 total augmentation occupancy for first ion, spin component: 1 7.259 -3.077 0.105 0.203 -0.041 0.016 0.031 -0.007 -3.077 1.332 -0.079 -0.160 0.038 -0.009 -0.018 0.004 0.105 -0.079 1.591 0.000 -0.006 0.137 -0.003 0.005 0.203 -0.160 0.000 1.587 0.000 -0.003 0.131 -0.002 -0.041 0.038 -0.006 0.000 1.601 0.005 -0.002 0.124 0.016 -0.009 0.137 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.007 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 5050.27477 3574.69989 5159.63311 602.09022 -444.72991 1356.21413 Hartree 7052.36620 5700.52116 7388.39813 501.35511 -374.75832 1316.03200 E(xc) -723.80123 -723.97887 -723.81296 0.27941 -0.30037 -0.12362 Local -14095.74938-11263.09245-14514.86548 -1095.75303 798.00648 -2674.53258 n-local -65.31386 -63.10666 -64.66089 0.15173 -0.18451 -1.36901 augment 11.01983 10.17489 10.06934 -0.33085 1.45865 -0.02856 Kinetic 2746.85498 2740.55537 2721.36617 -7.78305 20.50165 3.98851 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.5859436 -11.4639236 -11.1098321 0.0095517 -0.0063359 0.1808587 in kB -2.0625262 -2.0408043 -1.9777690 0.0017004 -0.0011279 0.0321964 external PRESSURE = -2.0270332 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.916E+02 -.317E+02 -.106E+03 -.904E+02 0.303E+02 0.103E+03 -.119E+01 0.141E+01 0.328E+01 -.366E-03 0.166E-03 0.441E-03 0.527E+02 0.182E+03 0.256E+02 -.524E+02 -.179E+03 -.253E+02 -.324E+00 -.304E+01 -.302E+00 0.477E-04 -.263E-03 0.592E-04 0.150E+03 0.112E+03 0.244E+02 -.148E+03 -.109E+03 -.242E+02 -.173E+01 -.253E+01 -.264E+00 -.504E-03 0.156E-04 -.289E-04 -.122E+03 -.288E+02 -.105E+03 0.119E+03 0.290E+02 0.102E+03 0.277E+01 -.184E+00 0.255E+01 0.192E-03 0.695E-03 -.163E-03 0.870E+02 -.525E+02 -.861E+02 -.841E+02 0.519E+02 0.849E+02 -.287E+01 0.565E+00 0.121E+01 -.235E-03 -.198E-03 -.698E-03 0.575E+02 -.146E+03 -.605E+02 -.553E+02 0.144E+03 0.591E+02 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----------------------------------------------------------------------------------------------- 0.413E+02 -.600E+02 -.318E+02 0.121E-12 -.711E-13 0.213E-12 -.412E+02 0.600E+02 0.318E+02 -.559E-02 -.300E-02 -.128E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.08582 10.58342 4.57379 -0.013371 -0.004576 -0.010236 7.62618 7.96581 3.85615 -0.006478 -0.021812 -0.003114 3.72176 9.16234 3.10577 -0.013760 0.003584 -0.002892 19.73239 12.75103 7.60754 0.019592 0.031922 -0.000976 16.83014 11.57530 7.63557 0.027808 -0.000471 0.001404 18.22793 15.48613 7.59013 0.009451 0.006390 -0.003445 7.69471 9.82844 3.94753 0.034804 0.002959 -0.004014 4.67829 10.75050 3.36682 0.026758 -0.035113 0.036473 10.44377 10.82659 5.09586 -0.020661 -0.034408 0.026885 13.12072 9.53398 5.11664 0.016473 0.009294 0.010584 10.87411 8.48430 6.96307 -0.030528 0.001487 -0.001091 18.55011 11.46266 6.90331 -0.022246 -0.007930 -0.018640 19.66389 14.48273 6.92488 -0.056996 -0.052643 -0.018627 19.46234 8.41334 6.84791 -0.037992 -0.009430 -0.004145 17.50301 6.39181 5.77841 0.039057 0.034354 -0.039538 17.35497 7.27926 8.70273 -0.014828 -0.003391 0.023007 8.06338 10.46668 2.46700 -0.010494 0.016257 0.002992 8.90594 10.23421 4.99857 -0.001288 0.010092 0.005682 5.40029 11.26376 1.94610 -0.022804 0.056563 -0.053634 3.62701 11.96979 3.79917 -0.223970 -0.028904 0.071484 18.47781 11.61877 5.25689 -0.022970 -0.014300 0.026591 19.15802 9.97350 7.27137 -0.018218 -0.009514 0.003805 19.57649 14.24545 5.26825 -0.048725 0.000767 0.033353 21.07708 15.33296 7.16230 0.028727 -0.080126 -0.058228 11.49050 9.57739 5.73198 -0.033590 -0.000517 -0.007504 9.98535 9.22919 8.24186 0.105660 0.026202 0.046734 13.79566 11.12082 5.21555 0.100546 -0.025928 -0.309928 18.09617 7.37102 7.10824 0.018233 0.005687 -0.026565 18.39990 7.66662 10.01204 0.037907 0.127036 0.038918 18.54391 5.13302 5.20964 -0.099800 -0.069736 0.142788 5.73160 10.02345 5.45609 0.010875 -0.015227 0.010718 6.32134 11.60274 4.92735 0.014629 0.013817 -0.004265 7.30615 10.90112 2.02078 0.008970 -0.029111 -0.000326 7.46735 7.50572 4.84292 -0.000440 0.010441 0.003136 8.57592 7.58014 3.45573 0.004309 -0.009854 -0.002218 6.82233 7.62882 3.18405 -0.003815 -0.007356 -0.000848 2.92931 9.29642 2.35330 -0.008410 -0.007060 0.000866 3.24907 8.81605 4.03860 0.001355 0.000377 -0.004528 4.38274 8.35670 2.75252 0.005256 0.002062 0.002671 4.84349 11.73982 1.30796 0.033760 -0.032149 0.040077 2.76688 11.70872 4.17298 0.181937 0.066861 -0.083447 10.94432 11.23657 3.75611 0.021260 0.003942 -0.027679 10.39174 12.00033 6.01386 -0.006516 0.011420 0.010963 13.83098 8.47141 5.89454 0.004695 0.005884 0.008750 13.17504 9.19311 3.66496 0.007284 0.002378 -0.030583 9.93444 7.50296 6.34803 0.004835 -0.000847 0.001944 12.05710 7.79729 7.54977 0.007560 -0.001981 0.016029 9.03736 9.54976 8.06638 -0.077512 0.012952 -0.015727 10.45352 9.85396 8.89747 -0.022866 -0.047512 -0.043072 14.47360 11.42550 4.51445 -0.112626 -0.062993 0.118116 13.97075 11.57189 6.10526 0.029120 0.070110 0.184513 19.62068 12.78320 8.70502 0.006008 0.007210 -0.001466 20.75492 12.38179 7.40857 -0.009142 -0.020324 0.016644 18.85127 12.45949 4.92061 0.020228 0.023517 -0.005890 16.82200 11.38886 8.72008 0.027156 0.000418 -0.000148 16.17327 10.82848 7.16345 0.018663 -0.007416 -0.011044 16.38941 12.56879 7.45962 0.004578 0.010818 -0.005445 18.20135 16.49770 7.15735 -0.001750 0.004973 -0.018378 18.30362 15.59326 8.68391 -0.002356 0.005174 0.012921 17.26150 15.00525 7.37791 0.007654 -0.012490 -0.021616 19.79611 14.99903 4.69848 0.010284 0.014450 -0.020626 21.08861 16.01109 7.85145 -0.001415 0.075843 0.085323 19.80789 8.31206 5.39698 0.007893 0.012528 -0.002745 20.63397 7.99419 7.66978 -0.003547 0.004283 0.008309 16.24761 5.76124 6.27324 -0.020300 -0.012485 0.008233 17.26140 7.24863 4.58303 0.001406 0.007042 0.018167 16.21946 8.24521 8.80219 0.003161 -0.010304 -0.009542 16.86196 5.88047 8.87130 0.013564 0.006816 0.001082 18.59582 8.64574 10.21855 -0.026881 -0.110083 -0.015308 19.21776 7.09555 10.21065 -0.002511 -0.005353 -0.002657 19.27086 5.34479 4.53494 0.096082 0.024484 -0.086754 18.81821 4.35792 5.81184 -0.018729 0.060950 -0.042271 ----------------------------------------------------------------------------------- total drift: 0.029596 -0.024177 -0.021865 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5122479638 eV energy without entropy= -383.5621454376 energy(sigma->0) = -383.52888046 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.492 0.013 2.177 2 0.672 1.505 0.017 2.195 3 0.672 1.504 0.017 2.193 4 0.671 1.491 0.013 2.176 5 0.672 1.503 0.017 2.192 6 0.672 1.504 0.017 2.192 7 0.667 0.960 0.333 1.960 8 0.673 0.959 0.319 1.951 9 0.677 0.961 0.266 1.904 10 0.678 0.984 0.239 1.902 11 0.679 0.981 0.235 1.895 12 0.665 0.957 0.333 1.956 13 0.672 0.958 0.318 1.948 14 0.673 0.965 0.274 1.911 15 0.678 0.981 0.236 1.895 16 0.680 0.980 0.237 1.896 17 1.244 2.949 0.010 4.203 18 1.236 2.971 0.005 4.211 19 1.242 2.953 0.010 4.204 20 1.245 2.941 0.010 4.197 21 1.244 2.949 0.010 4.203 22 1.235 2.976 0.005 4.215 23 1.242 2.952 0.010 4.204 24 1.245 2.946 0.010 4.201 25 0.974 2.194 0.006 3.174 26 0.964 2.233 0.014 3.211 27 0.963 2.236 0.014 3.213 28 0.975 2.194 0.006 3.175 29 0.962 2.240 0.014 3.216 30 0.963 2.233 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.154 0.006 0.000 0.160 42 0.152 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.152 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.159 0.004 0.000 0.163 51 0.162 0.004 0.000 0.167 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.149 0.006 0.000 0.155 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.164 61 0.154 0.006 0.000 0.161 62 0.156 0.006 0.000 0.162 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.152 69 0.160 0.004 0.000 0.164 70 0.161 0.004 0.000 0.165 71 0.162 0.004 0.000 0.166 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.76 3.03 91.89 total amount of memory used by VASP MPI-rank0 563009. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7977. 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): 731.343 User time (sec): 646.247 System time (sec): 85.097 Elapsed time (sec): 734.026 Maximum memory used (kb): 1330528. Average memory used (kb): N/A Minor page faults: 418678 Major page faults: 0 Voluntary context switches: 13843