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 02:39:05 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.358 0.547 0.414- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.354 0.435 0.559- 36 1.10 34 1.10 35 1.10 7 1.87 3 0.451 0.477 0.395- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.633 0.646 0.349- 52 1.10 53 1.11 13 1.86 12 1.88 5 0.601 0.552 0.501- 57 1.10 56 1.10 55 1.10 12 1.87 6 0.645 0.752 0.503- 60 1.10 59 1.10 58 1.10 13 1.87 7 0.335 0.520 0.525- 18 1.65 17 1.66 2 1.87 1 1.88 8 0.420 0.557 0.410- 20 1.66 19 1.69 1 1.86 3 1.87 9 0.229 0.523 0.559- 43 1.49 42 1.49 18 1.64 25 1.75 10 0.187 0.436 0.701- 45 1.49 44 1.49 27 1.73 25 1.75 11 0.210 0.377 0.518- 46 1.49 47 1.49 26 1.72 25 1.76 12 0.590 0.584 0.386- 22 1.64 21 1.67 5 1.87 4 1.88 13 0.627 0.734 0.386- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.584 0.459 0.246- 64 1.49 63 1.49 22 1.64 28 1.73 15 0.553 0.324 0.313- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.651 0.355 0.315- 68 1.49 67 1.49 29 1.72 28 1.75 17 0.348 0.577 0.601- 33 0.98 7 1.66 18 0.280 0.519 0.518- 9 1.64 7 1.65 19 0.433 0.592 0.509- 40 0.97 8 1.69 20 0.433 0.609 0.327- 41 0.97 8 1.66 21 0.539 0.619 0.381- 54 0.99 12 1.67 22 0.590 0.519 0.319- 12 1.64 14 1.64 23 0.572 0.749 0.374- 61 0.97 13 1.68 24 0.655 0.784 0.316- 62 0.97 13 1.66 25 0.210 0.445 0.593- 9 1.75 10 1.75 11 1.76 26 0.204 0.398 0.408- 48 1.02 49 1.02 11 1.72 27 0.137 0.476 0.721- 50 1.02 51 1.02 10 1.73 28 0.597 0.381 0.289- 14 1.73 16 1.75 15 1.76 29 0.692 0.401 0.263- 69 1.01 70 1.02 16 1.72 30 0.529 0.281 0.226- 72 1.02 71 1.02 15 1.72 31 0.348 0.511 0.362- 1 1.10 32 0.343 0.595 0.397- 1 1.10 33 0.378 0.595 0.591- 17 0.98 34 0.345 0.396 0.510- 2 1.10 35 0.338 0.421 0.623- 2 1.10 36 0.390 0.434 0.569- 2 1.10 37 0.487 0.487 0.392- 3 1.10 38 0.441 0.453 0.332- 3 1.10 39 0.445 0.442 0.450- 3 1.10 40 0.463 0.607 0.515- 19 0.97 41 0.465 0.612 0.315- 20 0.97 42 0.228 0.567 0.639- 9 1.49 43 0.201 0.551 0.487- 9 1.49 44 0.181 0.363 0.715- 10 1.49 45 0.219 0.466 0.767- 10 1.49 46 0.254 0.340 0.524- 11 1.49 47 0.173 0.332 0.545- 11 1.49 48 0.231 0.413 0.372- 26 1.02 49 0.176 0.422 0.386- 26 1.02 50 0.136 0.525 0.736- 27 1.02 51 0.109 0.462 0.687- 27 1.02 52 0.666 0.628 0.368- 4 1.10 53 0.632 0.647 0.275- 4 1.11 54 0.541 0.668 0.376- 21 0.99 55 0.633 0.525 0.504- 5 1.10 56 0.574 0.516 0.522- 5 1.10 57 0.601 0.592 0.551- 5 1.10 58 0.640 0.804 0.521- 6 1.10 59 0.681 0.740 0.512- 6 1.10 60 0.626 0.721 0.550- 6 1.10 61 0.562 0.795 0.371- 23 0.97 62 0.673 0.820 0.341- 24 0.97 63 0.536 0.457 0.218- 14 1.49 64 0.613 0.475 0.169- 14 1.49 65 0.573 0.273 0.374- 15 1.49 66 0.516 0.362 0.356- 15 1.49 67 0.660 0.361 0.412- 16 1.49 68 0.655 0.284 0.286- 16 1.49 69 0.705 0.442 0.294- 29 1.01 70 0.695 0.404 0.196- 29 1.02 71 0.507 0.304 0.185- 30 1.02 72 0.546 0.246 0.192- 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) 0.358179450 0.546623930 0.413968160 0.353671250 0.434806540 0.559461580 0.451035640 0.477181860 0.395095610 0.632662810 0.645996870 0.348993070 0.600590920 0.551617420 0.501298900 0.645220270 0.751508920 0.502665390 0.334749630 0.520107460 0.524707670 0.419858020 0.557430050 0.409694710 0.229342720 0.522881050 0.558929550 0.187327260 0.436446530 0.700596860 0.210303570 0.377004670 0.518039770 0.589535420 0.583505920 0.386373430 0.627021920 0.734471620 0.385500410 0.584008160 0.458635170 0.246280960 0.552922930 0.324204920 0.312715020 0.651078490 0.355223870 0.314569890 0.347958260 0.576877510 0.600690230 0.279814360 0.518605620 0.517552220 0.432814350 0.592131270 0.508760200 0.433061930 0.608907740 0.326790280 0.539215690 0.618851110 0.380602300 0.590387320 0.518900050 0.319255080 0.572190320 0.749300930 0.373999820 0.654788740 0.783842710 0.315594730 0.209751430 0.444713490 0.593099140 0.204227540 0.398155190 0.407591470 0.136908840 0.475525840 0.720752290 0.596561760 0.380569810 0.289213020 0.692153890 0.401445410 0.263427440 0.529007630 0.281145540 0.225855090 0.348131370 0.510831460 0.361727940 0.342525480 0.594951840 0.396974160 0.377849950 0.595130480 0.591209270 0.344981600 0.396223650 0.510073500 0.337945180 0.420931690 0.623151280 0.390016770 0.433571440 0.569437050 0.487148130 0.486651330 0.392077220 0.441469560 0.452840340 0.332106730 0.444839350 0.441660620 0.449646590 0.463432980 0.607145530 0.514938900 0.464977770 0.612081870 0.315472670 0.227726650 0.567037220 0.639180420 0.200505070 0.550949410 0.487262820 0.180632950 0.363379050 0.714853540 0.218869710 0.465602640 0.766619910 0.253560090 0.340445150 0.523877870 0.172699580 0.332438060 0.544703620 0.231235380 0.412850280 0.371592590 0.176248380 0.421621690 0.385501100 0.136101640 0.525131530 0.735768150 0.108853250 0.461696060 0.687328860 0.666069690 0.627603770 0.367687390 0.631892740 0.646800770 0.275336230 0.541297970 0.667935320 0.375891000 0.632705770 0.525029840 0.504118750 0.574481110 0.516091120 0.521624420 0.601478880 0.592178200 0.550846940 0.639962970 0.804289270 0.520836530 0.680812750 0.740094570 0.512026630 0.626222860 0.720950300 0.550390840 0.561804090 0.795177360 0.371053300 0.672735770 0.819503150 0.340630630 0.536346330 0.456648190 0.217562390 0.613186220 0.474722140 0.168679970 0.572842480 0.273426520 0.373947920 0.516100800 0.361992110 0.356111610 0.660332140 0.361338450 0.412086590 0.654901590 0.283810040 0.286468600 0.705397670 0.442235520 0.293715260 0.695086060 0.404361400 0.196090380 0.506761480 0.304323270 0.184949680 0.546401590 0.245634580 0.191918150 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) 0.35817945 0.54662393 0.41396816 0.35367125 0.43480654 0.55946158 0.45103564 0.47718186 0.39509561 0.63266281 0.64599687 0.34899307 0.60059092 0.55161742 0.50129890 0.64522027 0.75150892 0.50266539 0.33474963 0.52010746 0.52470767 0.41985802 0.55743005 0.40969471 0.22934272 0.52288105 0.55892955 0.18732726 0.43644653 0.70059686 0.21030357 0.37700467 0.51803977 0.58953542 0.58350592 0.38637343 0.62702192 0.73447162 0.38550041 0.58400816 0.45863517 0.24628096 0.55292293 0.32420492 0.31271502 0.65107849 0.35522387 0.31456989 0.34795826 0.57687751 0.60069023 0.27981436 0.51860562 0.51755222 0.43281435 0.59213127 0.50876020 0.43306193 0.60890774 0.32679028 0.53921569 0.61885111 0.38060230 0.59038732 0.51890005 0.31925508 0.57219032 0.74930093 0.37399982 0.65478874 0.78384271 0.31559473 0.20975143 0.44471349 0.59309914 0.20422754 0.39815519 0.40759147 0.13690884 0.47552584 0.72075229 0.59656176 0.38056981 0.28921302 0.69215389 0.40144541 0.26342744 0.52900763 0.28114554 0.22585509 0.34813137 0.51083146 0.36172794 0.34252548 0.59495184 0.39697416 0.37784995 0.59513048 0.59120927 0.34498160 0.39622365 0.51007350 0.33794518 0.42093169 0.62315128 0.39001677 0.43357144 0.56943705 0.48714813 0.48665133 0.39207722 0.44146956 0.45284034 0.33210673 0.44483935 0.44166062 0.44964659 0.46343298 0.60714553 0.51493890 0.46497777 0.61208187 0.31547267 0.22772665 0.56703722 0.63918042 0.20050507 0.55094941 0.48726282 0.18063295 0.36337905 0.71485354 0.21886971 0.46560264 0.76661991 0.25356009 0.34044515 0.52387787 0.17269958 0.33243806 0.54470362 0.23123538 0.41285028 0.37159259 0.17624838 0.42162169 0.38550110 0.13610164 0.52513153 0.73576815 0.10885325 0.46169606 0.68732886 0.66606969 0.62760377 0.36768739 0.63189274 0.64680077 0.27533623 0.54129797 0.66793532 0.37589100 0.63270577 0.52502984 0.50411875 0.57448111 0.51609112 0.52162442 0.60147888 0.59217820 0.55084694 0.63996297 0.80428927 0.52083653 0.68081275 0.74009457 0.51202663 0.62622286 0.72095030 0.55039084 0.56180409 0.79517736 0.37105330 0.67273577 0.81950315 0.34063063 0.53634633 0.45664819 0.21756239 0.61318622 0.47472214 0.16867997 0.57284248 0.27342652 0.37394792 0.51610080 0.36199211 0.35611161 0.66033214 0.36133845 0.41208659 0.65490159 0.28381004 0.28646860 0.70539767 0.44223552 0.29371526 0.69508606 0.40436140 0.19609038 0.50676148 0.30432327 0.18494968 0.54640159 0.24563458 0.19191815 position of ions in cartesian coordinates (Angst): 10.74538350 10.93247860 6.20952240 10.61013750 8.69613080 8.39192370 13.53106920 9.54363720 5.92643415 18.97988430 12.91993740 5.23489605 18.01772760 11.03234840 7.51948350 19.35660810 15.03017840 7.53998085 10.04248890 10.40214920 7.87061505 12.59574060 11.14860100 6.14542065 6.88028160 10.45762100 8.38394325 5.61981780 8.72893060 10.50895290 6.30910710 7.54009340 7.77059655 17.68606260 11.67011840 5.79560145 18.81065760 14.68943240 5.78250615 17.52024480 9.17270340 3.69421440 16.58768790 6.48409840 4.69072530 19.53235470 7.10447740 4.71854835 10.43874780 11.53755020 9.01035345 8.39443080 10.37211240 7.76328330 12.98443050 11.84262540 7.63140300 12.99185790 12.17815480 4.90185420 16.17647070 12.37702220 5.70903450 17.71161960 10.37800100 4.78882620 17.16570960 14.98601860 5.60999730 19.64366220 15.67685420 4.73392095 6.29254290 8.89426980 8.89648710 6.12682620 7.96310380 6.11387205 4.10726520 9.51051680 10.81128435 17.89685280 7.61139620 4.33819530 20.76461670 8.02890820 3.95141160 15.87022890 5.62291080 3.38782635 10.44394110 10.21662920 5.42591910 10.27576440 11.89903680 5.95461240 11.33549850 11.90260960 8.86813905 10.34944800 7.92447300 7.65110250 10.13835540 8.41863380 9.34726920 11.70050310 8.67142880 8.54155575 14.61444390 9.73302660 5.88115830 13.24408680 9.05680680 4.98160095 13.34518050 8.83321240 6.74469885 13.90298940 12.14291060 7.72408350 13.94933310 12.24163740 4.73209005 6.83179950 11.34074440 9.58770630 6.01515210 11.01898820 7.30894230 5.41898850 7.26758100 10.72280310 6.56609130 9.31205280 11.49929865 7.60680270 6.80890300 7.85816805 5.18098740 6.64876120 8.17055430 6.93706140 8.25700560 5.57388885 5.28745140 8.43243380 5.78251650 4.08304920 10.50263060 11.03652225 3.26559750 9.23392120 10.30993290 19.98209070 12.55207540 5.51531085 18.95678220 12.93601540 4.13004345 16.23893910 13.35870640 5.63836500 18.98117310 10.50059680 7.56178125 17.23443330 10.32182240 7.82436630 18.04436640 11.84356400 8.26270410 19.19888910 16.08578540 7.81254795 20.42438250 14.80189140 7.68039945 18.78668580 14.41900600 8.25586260 16.85412270 15.90354720 5.56579950 20.18207310 16.39006300 5.10945945 16.09038990 9.13296380 3.26343585 18.39558660 9.49444280 2.53019955 17.18527440 5.46853040 5.60921880 15.48302400 7.23984220 5.34167415 19.80996420 7.22676900 6.18129885 19.64704770 5.67620080 4.29702900 21.16193010 8.84471040 4.40572890 20.85258180 8.08722800 2.94135570 15.20284440 6.08646540 2.77424520 16.39204770 4.91269160 2.87877225 -------------------------------------------------------------------------------------------------------- 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 1508477. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7999. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2402 Maximum index for augmentation-charges 4247 (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 : 322 total energy-change (2. order) : 0.1509467E+04 (-0.4351486E+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 = 15401.93433790 -Hartree energ DENC = -20920.40488769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78321674 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00156427 eigenvalues EBANDS = -1041.69369528 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1509.46735958 eV energy without entropy = 1509.46892385 energy(sigma->0) = 1509.46788100 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.1256553E+04 (-0.1178802E+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 = 15401.93433790 -Hartree energ DENC = -20920.40488769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78321674 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03920434 eigenvalues EBANDS = -2298.28696928 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 252.91485421 eV energy without entropy = 252.87564986 energy(sigma->0) = 252.90178609 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.6080890E+03 (-0.6042372E+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 = 15401.93433790 -Hartree energ DENC = -20920.40488769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78321674 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01881843 eigenvalues EBANDS = -2906.35560042 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.17416285 eV energy without entropy = -355.19298128 energy(sigma->0) = -355.18043566 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7809014E+02 (-0.7776596E+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 = 15401.93433790 -Hartree energ DENC = -20920.40488769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78321674 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03395792 eigenvalues EBANDS = -2984.46088127 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.26430421 eV energy without entropy = -433.29826213 energy(sigma->0) = -433.27562352 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.1840337E+01 (-0.1837316E+01) number of electron 184.0000019 magnetization augmentation part 8.2898201 magnetization Broyden mixing: rms(total) = 0.42606E+01 rms(broyden)= 0.42581E+01 rms(prec ) = 0.44203E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.93433790 -Hartree energ DENC = -20920.40488769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78321674 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03440949 eigenvalues EBANDS = -2986.30167034 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.10464171 eV energy without entropy = -435.13905120 energy(sigma->0) = -435.11611154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4590617E+02 (-0.1491452E+02) number of electron 184.0000016 magnetization augmentation part 6.4044460 magnetization Broyden mixing: rms(total) = 0.20816E+01 rms(broyden)= 0.20809E+01 rms(prec ) = 0.21192E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1511 1.1511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.93433790 -Hartree energ DENC = -21346.78736127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.11350523 PAW double counting = 10126.13839697 -9980.64718024 entropy T*S EENTRO = 0.04327356 eigenvalues EBANDS = -2534.23514684 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.19846910 eV energy without entropy = -389.24174266 energy(sigma->0) = -389.21289362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3453290E+01 (-0.1255269E+01) number of electron 184.0000017 magnetization augmentation part 6.1089962 magnetization Broyden mixing: rms(total) = 0.10387E+01 rms(broyden)= 0.10384E+01 rms(prec ) = 0.10638E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2883 1.2883 1.2883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.93433790 -Hartree energ DENC = -21486.94760504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.31987710 PAW double counting = 15042.88298653 -14898.12289836 entropy T*S EENTRO = 0.05130026 eigenvalues EBANDS = -2398.10488337 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.74517938 eV energy without entropy = -385.79647964 energy(sigma->0) = -385.76227947 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1406410E+01 (-0.2865173E+00) number of electron 184.0000016 magnetization augmentation part 6.2045401 magnetization Broyden mixing: rms(total) = 0.42770E+00 rms(broyden)= 0.42765E+00 rms(prec ) = 0.44620E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4750 2.2757 1.0746 1.0746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.93433790 -Hartree energ DENC = -21557.20856631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.27084811 PAW double counting = 17245.48983948 -17100.94788828 entropy T*S EENTRO = 0.02063965 eigenvalues EBANDS = -2330.13968585 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.33876970 eV energy without entropy = -384.35940935 energy(sigma->0) = -384.34564958 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.5713121E+00 (-0.6622425E-01) number of electron 184.0000016 magnetization augmentation part 6.1760869 magnetization Broyden mixing: rms(total) = 0.94107E-01 rms(broyden)= 0.94026E-01 rms(prec ) = 0.11370E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3878 2.2873 1.0218 1.0218 1.2204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.93433790 -Hartree energ DENC = -21639.13818032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.48755981 PAW double counting = 18929.30333924 -18785.06697834 entropy T*S EENTRO = 0.03091964 eigenvalues EBANDS = -2251.56016110 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.76745757 eV energy without entropy = -383.79837721 energy(sigma->0) = -383.77776411 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.4809076E-01 (-0.1810348E-01) number of electron 184.0000017 magnetization augmentation part 6.1644401 magnetization Broyden mixing: rms(total) = 0.93485E-01 rms(broyden)= 0.93287E-01 rms(prec ) = 0.10892E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2058 2.2825 1.2638 0.9877 0.9877 0.5074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.93433790 -Hartree energ DENC = -21660.59879823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.05692218 PAW double counting = 18998.27084160 -18853.99173273 entropy T*S EENTRO = 0.03326104 eigenvalues EBANDS = -2230.66590417 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71936680 eV energy without entropy = -383.75262784 energy(sigma->0) = -383.73045382 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.1506510E-01 (-0.1387516E-01) number of electron 184.0000016 magnetization augmentation part 6.1626241 magnetization Broyden mixing: rms(total) = 0.64445E-01 rms(broyden)= 0.64185E-01 rms(prec ) = 0.79916E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2313 2.1325 1.7900 1.1155 1.1155 0.8761 0.3580 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.93433790 -Hartree energ DENC = -21666.40494529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.16025051 PAW double counting = 18999.03943231 -18854.73674828 entropy T*S EENTRO = 0.03464896 eigenvalues EBANDS = -2224.97298341 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70430170 eV energy without entropy = -383.73895066 energy(sigma->0) = -383.71585136 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.2631181E-01 (-0.1808260E-02) number of electron 184.0000016 magnetization augmentation part 6.1651586 magnetization Broyden mixing: rms(total) = 0.37951E-01 rms(broyden)= 0.37935E-01 rms(prec ) = 0.52642E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3511 2.5788 2.5788 1.0780 1.0780 0.8812 0.8812 0.3813 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.93433790 -Hartree energ DENC = -21684.65082956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.45750675 PAW double counting = 18979.24750091 -18834.87269712 entropy T*S EENTRO = 0.03772744 eigenvalues EBANDS = -2207.07324181 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67798989 eV energy without entropy = -383.71571733 energy(sigma->0) = -383.69056570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1890058E-01 (-0.3486638E-02) number of electron 184.0000016 magnetization augmentation part 6.1611172 magnetization Broyden mixing: rms(total) = 0.26848E-01 rms(broyden)= 0.26697E-01 rms(prec ) = 0.35977E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2950 2.6425 2.6425 1.0903 1.0903 1.0277 0.7354 0.7354 0.3953 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.93433790 -Hartree energ DENC = -21707.41446530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.85756549 PAW double counting = 18966.70279279 -18822.27828835 entropy T*S EENTRO = 0.03934134 eigenvalues EBANDS = -2184.74207877 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.65908931 eV energy without entropy = -383.69843065 energy(sigma->0) = -383.67220309 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.3241205E-02 (-0.1466809E-02) number of electron 184.0000016 magnetization augmentation part 6.1585774 magnetization Broyden mixing: rms(total) = 0.16526E-01 rms(broyden)= 0.16469E-01 rms(prec ) = 0.25136E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3022 3.0311 2.5595 1.1537 1.1537 1.0269 1.0269 0.6872 0.6872 0.3938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.93433790 -Hartree energ DENC = -21715.12130926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.96670357 PAW double counting = 18963.56412432 -18819.13631718 entropy T*S EENTRO = 0.04117156 eigenvalues EBANDS = -2177.15274702 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66233052 eV energy without entropy = -383.70350207 energy(sigma->0) = -383.67605437 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.9372905E-02 (-0.3735845E-03) number of electron 184.0000016 magnetization augmentation part 6.1578034 magnetization Broyden mixing: rms(total) = 0.31123E-01 rms(broyden)= 0.31051E-01 rms(prec ) = 0.36498E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3125 3.1887 2.5354 1.2676 1.2676 1.0745 1.0745 1.0934 0.8262 0.3986 0.3986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.93433790 -Hartree energ DENC = -21725.30996959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05888342 PAW double counting = 18939.11324772 -18794.67405821 entropy T*S EENTRO = 0.04101414 eigenvalues EBANDS = -2167.07686440 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67170342 eV energy without entropy = -383.71271756 energy(sigma->0) = -383.68537480 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.8291595E-02 (-0.3608774E-02) number of electron 184.0000016 magnetization augmentation part 6.1585021 magnetization Broyden mixing: rms(total) = 0.27475E-01 rms(broyden)= 0.27331E-01 rms(prec ) = 0.31660E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3898 3.8555 2.5834 2.2759 1.1644 1.0649 1.0649 0.8859 0.8859 0.7827 0.3943 0.3303 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.93433790 -Hartree energ DENC = -21730.26834904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08802403 PAW double counting = 18930.48778129 -18786.04304227 entropy T*S EENTRO = 0.04258556 eigenvalues EBANDS = -2162.16303808 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67999502 eV energy without entropy = -383.72258057 energy(sigma->0) = -383.69419020 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.9510791E-02 (-0.1521379E-02) number of electron 184.0000016 magnetization augmentation part 6.1575714 magnetization Broyden mixing: rms(total) = 0.10370E-01 rms(broyden)= 0.10268E-01 rms(prec ) = 0.12315E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4415 4.8118 2.5405 2.3445 0.9865 0.9865 1.2150 1.0633 1.0633 0.8881 0.6715 0.3962 0.3307 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.93433790 -Hartree energ DENC = -21738.74958001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15376464 PAW double counting = 18922.48602510 -18778.04322506 entropy T*S EENTRO = 0.04394037 eigenvalues EBANDS = -2153.75647435 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68950581 eV energy without entropy = -383.73344618 energy(sigma->0) = -383.70415260 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.6601634E-02 (-0.3329496E-03) number of electron 184.0000016 magnetization augmentation part 6.1570255 magnetization Broyden mixing: rms(total) = 0.22780E-01 rms(broyden)= 0.22721E-01 rms(prec ) = 0.25635E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4353 5.3213 2.5283 2.4017 1.2558 1.1688 1.1688 0.9769 0.9769 0.7857 0.6658 0.6658 0.3949 0.3483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.93433790 -Hartree energ DENC = -21742.37705719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17410179 PAW double counting = 18920.38535853 -18775.94039777 entropy T*S EENTRO = 0.04451620 eigenvalues EBANDS = -2150.15867250 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69610744 eV energy without entropy = -383.74062364 energy(sigma->0) = -383.71094618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.4965303E-02 (-0.8046841E-04) number of electron 184.0000016 magnetization augmentation part 6.1573915 magnetization Broyden mixing: rms(total) = 0.93550E-02 rms(broyden)= 0.93315E-02 rms(prec ) = 0.10645E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4541 5.5674 2.5487 2.5487 1.2779 1.2779 0.8275 0.8275 1.0193 1.0193 1.0703 0.9795 0.6554 0.3957 0.3421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.93433790 -Hartree energ DENC = -21743.69456035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16867269 PAW double counting = 18923.22579264 -18778.77880311 entropy T*S EENTRO = 0.04555755 eigenvalues EBANDS = -2148.84377567 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70107275 eV energy without entropy = -383.74663029 energy(sigma->0) = -383.71625859 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.5201721E-02 (-0.6175544E-04) number of electron 184.0000016 magnetization augmentation part 6.1574147 magnetization Broyden mixing: rms(total) = 0.32476E-02 rms(broyden)= 0.31904E-02 rms(prec ) = 0.42939E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4917 6.2037 2.8772 2.4418 1.3842 1.3842 1.2716 1.0818 1.0818 0.8518 0.8518 0.7547 0.7547 0.6985 0.3956 0.3425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.93433790 -Hartree energ DENC = -21744.78950996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16846349 PAW double counting = 18928.43245788 -18783.98549662 entropy T*S EENTRO = 0.04679630 eigenvalues EBANDS = -2147.75502906 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70627447 eV energy without entropy = -383.75307077 energy(sigma->0) = -383.72187323 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.4707101E-02 (-0.4214078E-04) number of electron 184.0000016 magnetization augmentation part 6.1574230 magnetization Broyden mixing: rms(total) = 0.54725E-02 rms(broyden)= 0.54541E-02 rms(prec ) = 0.65481E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4027 6.2069 2.8794 2.4392 1.3877 1.3877 1.2729 1.0810 1.0810 0.8530 0.8530 0.7435 0.7435 0.7024 0.3956 0.3425 0.0742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.93433790 -Hartree energ DENC = -21745.56714071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15806621 PAW double counting = 18930.13152654 -18785.68383114 entropy T*S EENTRO = 0.04860340 eigenvalues EBANDS = -2146.97424937 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71098157 eV energy without entropy = -383.75958497 energy(sigma->0) = -383.72718270 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.2011861E-03 (-0.1409946E-04) number of electron 184.0000016 magnetization augmentation part 6.1572827 magnetization Broyden mixing: rms(total) = 0.54053E-02 rms(broyden)= 0.54044E-02 rms(prec ) = 0.64669E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3461 6.2630 2.9000 2.4255 1.3716 1.2858 1.2858 1.1096 1.1096 0.8291 0.8291 0.7985 0.7985 0.6877 0.3957 0.3425 0.2254 0.2254 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.93433790 -Hartree energ DENC = -21745.58636264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15756896 PAW double counting = 18930.14667745 -18785.69896300 entropy T*S EENTRO = 0.04880013 eigenvalues EBANDS = -2146.95494714 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71118275 eV energy without entropy = -383.75998289 energy(sigma->0) = -383.72744946 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.2009244E-03 (-0.4208630E-06) number of electron 184.0000016 magnetization augmentation part 6.1573266 magnetization Broyden mixing: rms(total) = 0.63249E-02 rms(broyden)= 0.63243E-02 rms(prec ) = 0.74737E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3856 6.2428 2.8726 2.4146 1.0171 1.0171 1.4779 1.2004 1.2004 1.1365 1.1365 0.8587 0.8587 0.7751 0.7751 0.7190 0.3957 0.3426 0.5009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.93433790 -Hartree energ DENC = -21745.60298270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15644201 PAW double counting = 18930.07840029 -18785.63035258 entropy T*S EENTRO = 0.04886715 eigenvalues EBANDS = -2146.93780135 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71138368 eV energy without entropy = -383.76025083 energy(sigma->0) = -383.72767273 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2522842E-03 (-0.3256389E-05) number of electron 184.0000016 magnetization augmentation part 6.1574977 magnetization Broyden mixing: rms(total) = 0.71193E-02 rms(broyden)= 0.71189E-02 rms(prec ) = 0.83059E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3501 6.2487 2.8741 2.4122 1.2660 1.2660 1.4304 1.2428 1.2428 1.1289 1.1289 0.8434 0.8434 0.7839 0.7839 0.7104 0.3430 0.3959 0.4088 0.2993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.93433790 -Hartree energ DENC = -21745.62576830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15510878 PAW double counting = 18928.98023580 -18784.53116029 entropy T*S EENTRO = 0.04904275 eigenvalues EBANDS = -2146.91513820 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71163596 eV energy without entropy = -383.76067871 energy(sigma->0) = -383.72798354 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.5110735E-04 (-0.8533530E-06) number of electron 184.0000016 magnetization augmentation part 6.1575266 magnetization Broyden mixing: rms(total) = 0.74855E-02 rms(broyden)= 0.74854E-02 rms(prec ) = 0.86313E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4030 6.3666 2.0537 2.9087 2.3828 1.1130 1.1130 1.4811 1.2180 1.2180 1.1327 1.1327 0.8603 0.8603 0.6987 0.6987 0.6836 0.6998 0.6998 0.3957 0.3426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.93433790 -Hartree energ DENC = -21745.63268958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15467337 PAW double counting = 18928.28952537 -18783.84007786 entropy T*S EENTRO = 0.04921211 eigenvalues EBANDS = -2146.90837399 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71168707 eV energy without entropy = -383.76089918 energy(sigma->0) = -383.72809111 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) : 0.1226849E-03 (-0.5974219E-05) number of electron 184.0000016 magnetization augmentation part 6.1574154 magnetization Broyden mixing: rms(total) = 0.67540E-02 rms(broyden)= 0.67520E-02 rms(prec ) = 0.77334E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6122 6.8539 5.7816 3.1072 2.1522 2.1522 1.0636 1.0636 1.2156 1.2156 1.2144 0.8295 0.8295 0.9699 0.9699 0.9273 0.9273 0.6470 0.5989 0.5989 0.3957 0.3426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.93433790 -Hartree energ DENC = -21745.67013945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15633630 PAW double counting = 18929.90279196 -18785.45511067 entropy T*S EENTRO = 0.04817080 eigenvalues EBANDS = -2146.86965682 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71156438 eV energy without entropy = -383.75973518 energy(sigma->0) = -383.72762132 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1095267E-02 (-0.5712520E-04) number of electron 184.0000016 magnetization augmentation part 6.1568604 magnetization Broyden mixing: rms(total) = 0.17106E-01 rms(broyden)= 0.17100E-01 rms(prec ) = 0.17499E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7045 7.8475 7.0719 3.3146 2.2625 2.2625 1.1810 1.1810 1.2398 1.2398 0.8370 0.8370 1.0342 1.0342 0.9593 0.9593 0.6642 0.6642 0.7787 0.7787 0.6127 0.3957 0.3426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.93433790 -Hartree energ DENC = -21745.90629105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15972615 PAW double counting = 18935.37799899 -18790.93474490 entropy T*S EENTRO = 0.04533160 eigenvalues EBANDS = -2146.63072394 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71265965 eV energy without entropy = -383.75799125 energy(sigma->0) = -383.72777018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.6141239E-03 (-0.7808374E-04) number of electron 184.0000016 magnetization augmentation part 6.1565695 magnetization Broyden mixing: rms(total) = 0.22059E-01 rms(broyden)= 0.22057E-01 rms(prec ) = 0.22455E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6220 7.2805 7.0740 3.3266 2.2640 2.2640 1.1783 1.1783 1.2600 1.2600 1.0543 1.0543 0.8479 0.8479 0.9265 0.9265 0.7962 0.7962 0.6813 0.6813 0.6220 0.3957 0.3426 0.2481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.93433790 -Hartree energ DENC = -21745.91368342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15990471 PAW double counting = 18937.53085530 -18793.08909945 entropy T*S EENTRO = 0.04319624 eigenvalues EBANDS = -2146.62049065 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71327377 eV energy without entropy = -383.75647001 energy(sigma->0) = -383.72767252 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5497889E-03 (-0.3003328E-04) number of electron 184.0000016 magnetization augmentation part 6.1566352 magnetization Broyden mixing: rms(total) = 0.16878E-01 rms(broyden)= 0.16877E-01 rms(prec ) = 0.17214E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5614 7.0864 6.2495 3.3762 2.2848 2.2848 1.0093 1.1714 1.1714 1.2333 1.2333 0.8523 0.8523 1.0445 1.0445 0.9570 0.9570 0.7907 0.7907 0.6854 0.6854 0.6199 0.3957 0.3426 0.3549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.93433790 -Hartree energ DENC = -21746.00879650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15773279 PAW double counting = 18935.91648289 -18791.47351625 entropy T*S EENTRO = 0.04447422 eigenvalues EBANDS = -2146.52624422 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71382356 eV energy without entropy = -383.75829778 energy(sigma->0) = -383.72864830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.4268121E-03 (-0.3196254E-04) number of electron 184.0000016 magnetization augmentation part 6.1566709 magnetization Broyden mixing: rms(total) = 0.14695E-01 rms(broyden)= 0.14693E-01 rms(prec ) = 0.15081E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5215 7.0963 6.0515 3.3874 1.4024 2.2889 2.2889 1.1831 1.1831 1.2312 1.2312 0.8487 0.8487 1.0474 1.0474 0.9501 0.9501 0.7899 0.7899 0.6835 0.6835 0.6211 0.3957 0.3426 0.3470 0.3470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.93433790 -Hartree energ DENC = -21746.13412646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15665118 PAW double counting = 18935.47382062 -18791.03008734 entropy T*S EENTRO = 0.04658800 eigenvalues EBANDS = -2146.40313987 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71425038 eV energy without entropy = -383.76083837 energy(sigma->0) = -383.72977971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.8305893E-04 (-0.1785393E-04) number of electron 184.0000016 magnetization augmentation part 6.1566501 magnetization Broyden mixing: rms(total) = 0.15584E-01 rms(broyden)= 0.15584E-01 rms(prec ) = 0.15992E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4833 7.1023 5.0749 3.4040 2.3644 2.2906 2.2906 1.2107 1.2107 1.2360 1.2360 1.0450 1.0450 0.9449 0.9449 0.8362 0.8362 0.7833 0.7833 0.6841 0.6841 0.6161 0.4227 0.4227 0.3957 0.3426 0.3589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.93433790 -Hartree energ DENC = -21746.17109703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15699470 PAW double counting = 18935.83711028 -18791.39373253 entropy T*S EENTRO = 0.04709226 eigenvalues EBANDS = -2146.36674462 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71433343 eV energy without entropy = -383.76142570 energy(sigma->0) = -383.73003086 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.2384588E-03 (-0.7273262E-05) number of electron 184.0000016 magnetization augmentation part 6.1565996 magnetization Broyden mixing: rms(total) = 0.14876E-01 rms(broyden)= 0.14874E-01 rms(prec ) = 0.15278E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5515 7.0400 7.0744 3.4160 2.3127 2.3127 1.6982 1.6982 1.1931 1.1931 1.1804 1.1804 0.8841 0.8841 1.0081 1.0081 0.7573 0.7573 0.9633 0.8616 0.8616 0.7568 0.5611 0.5611 0.3426 0.3957 0.5427 0.4449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.93433790 -Hartree energ DENC = -21746.30006638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15698641 PAW double counting = 18935.33025739 -18790.88707563 entropy T*S EENTRO = 0.04887006 eigenvalues EBANDS = -2146.23958723 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71457189 eV energy without entropy = -383.76344195 energy(sigma->0) = -383.73086191 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 404 total energy-change (2. order) :-0.3778554E-03 (-0.3270963E-04) number of electron 184.0000016 magnetization augmentation part 6.1567725 magnetization Broyden mixing: rms(total) = 0.91514E-02 rms(broyden)= 0.91487E-02 rms(prec ) = 0.94991E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6228 7.2557 7.4228 3.8669 2.1358 2.1358 2.4184 2.4184 1.4653 1.4653 1.0468 1.0468 0.9710 0.9710 1.0667 1.0667 1.0696 0.8405 0.8405 0.9171 0.6795 0.6795 0.7028 0.7028 0.6474 0.3957 0.3426 0.4339 0.4339 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.93433790 -Hartree energ DENC = -21746.11045558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15356045 PAW double counting = 18933.57673175 -18789.13078225 entropy T*S EENTRO = 0.04620433 eigenvalues EBANDS = -2146.42625195 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71494975 eV energy without entropy = -383.76115408 energy(sigma->0) = -383.73035119 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.1778232E-02 (-0.1304101E-03) number of electron 184.0000016 magnetization augmentation part 6.1573488 magnetization Broyden mixing: rms(total) = 0.33690E-02 rms(broyden)= 0.33618E-02 rms(prec ) = 0.37422E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6206 7.7489 7.5599 4.0246 2.1944 2.1944 2.4158 2.4158 1.5469 1.5469 1.0792 1.0792 1.1129 1.0798 1.0798 0.9349 0.9349 0.8506 0.8506 0.8879 0.7170 0.7170 0.6702 0.5906 0.5906 0.3426 0.3957 0.5827 0.4270 0.4270 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.93433790 -Hartree energ DENC = -21746.05691377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14532255 PAW double counting = 18929.60361292 -18785.15407593 entropy T*S EENTRO = 0.04468248 eigenvalues EBANDS = -2146.47539972 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71672798 eV energy without entropy = -383.76141046 energy(sigma->0) = -383.73162214 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.4745475E-03 (-0.1783885E-04) number of electron 184.0000016 magnetization augmentation part 6.1572581 magnetization Broyden mixing: rms(total) = 0.35251E-02 rms(broyden)= 0.35230E-02 rms(prec ) = 0.38787E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6111 8.0862 7.6879 4.2076 2.1819 2.1819 2.4456 2.4456 1.5588 1.5588 1.0684 1.0684 1.1675 1.0896 1.0896 0.9157 0.9157 0.8280 0.8280 0.8988 0.6825 0.6825 0.6671 0.6335 0.6335 0.5858 0.5858 0.3957 0.3426 0.4495 0.4495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.93433790 -Hartree energ DENC = -21746.06698740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14590922 PAW double counting = 18929.90024786 -18785.45082774 entropy T*S EENTRO = 0.04389067 eigenvalues EBANDS = -2146.46547864 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71720253 eV energy without entropy = -383.76109320 energy(sigma->0) = -383.73183275 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.3256803E-03 (-0.1192020E-04) number of electron 184.0000016 magnetization augmentation part 6.1573290 magnetization Broyden mixing: rms(total) = 0.47825E-02 rms(broyden)= 0.47818E-02 rms(prec ) = 0.50506E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6137 8.7879 7.6760 4.2596 2.1759 2.1759 2.4788 2.4788 1.5838 1.5838 1.0740 1.0740 1.1871 1.0749 1.0749 0.9575 0.9575 0.7908 0.7908 0.8893 0.7927 0.7927 0.6967 0.6967 0.6766 0.6135 0.6135 0.3426 0.3957 0.4363 0.4363 0.4596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.93433790 -Hartree energ DENC = -21746.03644604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14504659 PAW double counting = 18929.41553348 -18784.96550454 entropy T*S EENTRO = 0.04318372 eigenvalues EBANDS = -2146.49538491 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71752821 eV energy without entropy = -383.76071193 energy(sigma->0) = -383.73192278 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) :-0.4446332E-03 (-0.2185902E-04) number of electron 184.0000016 magnetization augmentation part 6.1572666 magnetization Broyden mixing: rms(total) = 0.52905E-02 rms(broyden)= 0.52883E-02 rms(prec ) = 0.56044E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6792 10.9991 7.7451 4.4148 2.5288 2.5288 1.9784 1.9784 1.6419 1.6419 1.2612 1.2612 0.9169 0.9169 1.1886 1.0982 1.0982 0.9620 0.9620 0.8265 0.8265 0.8990 0.7185 0.7185 0.6821 0.6414 0.6414 0.3957 0.3426 0.5290 0.5290 0.4310 0.4310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.93433790 -Hartree energ DENC = -21745.92628176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14473748 PAW double counting = 18929.22276290 -18784.77240311 entropy T*S EENTRO = 0.04162521 eigenvalues EBANDS = -2146.60445706 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71797284 eV energy without entropy = -383.75959806 energy(sigma->0) = -383.73184791 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 404 total energy-change (2. order) :-0.7155580E-03 (-0.1113541E-03) number of electron 184.0000016 magnetization augmentation part 6.1571099 magnetization Broyden mixing: rms(total) = 0.76847E-02 rms(broyden)= 0.76832E-02 rms(prec ) = 0.83209E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6274 10.1890 7.8496 4.4766 2.5618 2.5618 2.0094 2.0094 1.6300 1.6300 1.2471 1.2471 0.3652 1.2182 0.9039 0.9039 1.1083 1.1083 0.9549 0.9549 0.8595 0.8595 0.8761 0.7304 0.7304 0.6848 0.6629 0.6629 0.3957 0.3426 0.5527 0.5527 0.4324 0.4324 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.93433790 -Hartree energ DENC = -21745.71472627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14362821 PAW double counting = 18928.84629124 -18784.39553613 entropy T*S EENTRO = 0.03990206 eigenvalues EBANDS = -2146.81429101 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71868840 eV energy without entropy = -383.75859046 energy(sigma->0) = -383.73198909 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.9753629E-04 (-0.4389484E-04) number of electron 184.0000016 magnetization augmentation part 6.1572282 magnetization Broyden mixing: rms(total) = 0.80534E-02 rms(broyden)= 0.80520E-02 rms(prec ) = 0.85533E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5837 10.1191 7.8460 4.4735 2.5607 2.5607 2.0117 2.0117 1.6367 1.6367 1.2500 1.2500 0.4499 1.2238 0.9075 0.9075 1.1049 1.1049 0.9548 0.9548 0.8606 0.8606 0.8800 0.7319 0.7319 0.6832 0.6613 0.6613 0.5506 0.5506 0.3957 0.3426 0.4326 0.4326 0.1048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.93433790 -Hartree energ DENC = -21745.86678592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14519732 PAW double counting = 18929.01551150 -18784.56542274 entropy T*S EENTRO = 0.04046270 eigenvalues EBANDS = -2146.66359722 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71859086 eV energy without entropy = -383.75905356 energy(sigma->0) = -383.73207843 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.4129708E-04 (-0.9503817E-05) number of electron 184.0000016 magnetization augmentation part 6.1571718 magnetization Broyden mixing: rms(total) = 0.71176E-02 rms(broyden)= 0.71175E-02 rms(prec ) = 0.75777E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5503 10.0629 7.8508 4.4702 2.5647 2.5647 2.0172 2.0172 1.6381 1.6381 1.2427 1.2427 0.5502 1.2121 1.1144 1.1144 0.9060 0.9060 0.9545 0.9545 0.8569 0.8569 0.8765 0.7287 0.7287 0.7033 0.6466 0.6466 0.5538 0.5538 0.3957 0.3426 0.2430 0.2430 0.4324 0.4324 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.93433790 -Hartree energ DENC = -21745.89320496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14550769 PAW double counting = 18929.10566360 -18784.65573214 entropy T*S EENTRO = 0.04062920 eigenvalues EBANDS = -2146.63745645 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71854957 eV energy without entropy = -383.75917876 energy(sigma->0) = -383.73209263 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 244 total energy-change (2. order) : 0.1745175E-04 (-0.9053522E-06) number of electron 184.0000016 magnetization augmentation part 6.1571870 magnetization Broyden mixing: rms(total) = 0.67640E-02 rms(broyden)= 0.67640E-02 rms(prec ) = 0.72158E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5441 9.3429 8.0028 4.7348 2.6024 2.6024 2.0020 2.0020 0.9450 1.6204 1.6204 1.2657 1.2657 1.0951 1.0951 0.9110 0.9110 1.1102 1.0571 1.0571 0.8780 0.8780 0.8666 0.7334 0.7334 0.7279 0.7279 0.5336 0.5336 0.6419 0.5461 0.5461 0.3426 0.4305 0.4305 0.3957 0.3978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.93433790 -Hartree energ DENC = -21745.90689935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14551431 PAW double counting = 18929.10050614 -18784.65063336 entropy T*S EENTRO = 0.04070532 eigenvalues EBANDS = -2146.62376868 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71853212 eV energy without entropy = -383.75923744 energy(sigma->0) = -383.73210056 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) : 0.3554145E-04 (-0.1674813E-04) number of electron 184.0000016 magnetization augmentation part 6.1571657 magnetization Broyden mixing: rms(total) = 0.50627E-02 rms(broyden)= 0.50623E-02 rms(prec ) = 0.54336E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5264 8.2820 7.8700 4.9261 2.6569 2.6569 2.1143 2.1143 2.0552 1.2259 1.4284 1.3474 1.3474 1.1228 1.1228 1.1384 1.1384 0.7210 0.7210 0.9027 0.9027 0.9062 0.9062 0.8968 0.7128 0.7128 0.7690 0.7103 0.6354 0.6354 0.3426 0.3957 0.5751 0.5751 0.5269 0.5269 0.4268 0.4268 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.93433790 -Hartree energ DENC = -21746.03587623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14667764 PAW double counting = 18929.54652105 -18785.09742523 entropy T*S EENTRO = 0.04152980 eigenvalues EBANDS = -2146.49596710 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71849657 eV energy without entropy = -383.76002637 energy(sigma->0) = -383.73233984 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- eigenvalue-minimisations : 404 total energy-change (2. order) : 0.6894732E-04 (-0.4568059E-04) number of electron 184.0000016 magnetization augmentation part 6.1571733 magnetization Broyden mixing: rms(total) = 0.39132E-02 rms(broyden)= 0.39104E-02 rms(prec ) = 0.41735E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5001 8.3453 7.3123 5.0691 2.1944 2.1944 2.6409 2.6409 2.0315 1.3087 1.5203 1.3620 1.3620 1.0937 1.0937 1.1539 1.1539 0.9390 0.9390 0.7471 0.7471 0.8438 0.8438 0.8902 0.8281 0.7196 0.7196 0.6644 0.6644 0.6442 0.5678 0.5678 0.5712 0.5712 0.3426 0.3957 0.4648 0.4286 0.4286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.93433790 -Hartree energ DENC = -21746.22545405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14784503 PAW double counting = 18929.73765964 -18785.28908990 entropy T*S EENTRO = 0.04320719 eigenvalues EBANDS = -2146.30863904 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71842763 eV energy without entropy = -383.76163482 energy(sigma->0) = -383.73283002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 44) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.3637634E-04 (-0.4661321E-04) number of electron 184.0000016 magnetization augmentation part 6.1570786 magnetization Broyden mixing: rms(total) = 0.27991E-02 rms(broyden)= 0.27951E-02 rms(prec ) = 0.30368E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4634 8.3732 7.1446 5.0978 2.2093 2.2093 2.7754 2.4963 2.0277 1.3321 1.3841 1.3841 1.3574 1.0805 1.0805 1.1332 1.1332 0.9975 0.9975 0.7439 0.7439 0.8177 0.8177 0.8370 0.8370 0.7237 0.7237 0.6551 0.6651 0.6651 0.5424 0.5424 0.5573 0.5573 0.3957 0.3426 0.4293 0.4293 0.4161 0.4161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.93433790 -Hartree energ DENC = -21746.34703624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14860452 PAW double counting = 18930.10086460 -18785.65273328 entropy T*S EENTRO = 0.04466759 eigenvalues EBANDS = -2146.18880194 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71839125 eV energy without entropy = -383.76305884 energy(sigma->0) = -383.73328045 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 45) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.2688335E-05 (-0.1242516E-04) number of electron 184.0000016 magnetization augmentation part 6.1570218 magnetization Broyden mixing: rms(total) = 0.24739E-02 rms(broyden)= 0.24728E-02 rms(prec ) = 0.27420E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4273 8.3736 7.0344 5.0760 2.8068 2.2194 2.2194 2.5215 2.0427 1.3472 1.3983 1.3983 1.3341 1.0761 1.0761 1.0884 1.0884 1.0448 1.0448 0.7553 0.7553 0.8249 0.8249 0.8189 0.8189 0.6743 0.6743 0.6725 0.6725 0.6533 0.5743 0.5743 0.5519 0.5519 0.3957 0.4290 0.4290 0.3426 0.1954 0.3562 0.3562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.93433790 -Hartree energ DENC = -21746.36084956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14867354 PAW double counting = 18930.25615699 -18785.80809231 entropy T*S EENTRO = 0.04486183 eigenvalues EBANDS = -2146.17518256 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71838856 eV energy without entropy = -383.76325039 energy(sigma->0) = -383.73334251 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 46) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) : 0.9736999E-05 (-0.2930159E-06) number of electron 184.0000016 magnetization augmentation part 6.1570218 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.93433790 -Hartree energ DENC = -21746.36926366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14867970 PAW double counting = 18930.20984905 -18785.76176113 entropy T*S EENTRO = 0.04500603 eigenvalues EBANDS = -2146.16693231 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71837882 eV energy without entropy = -383.76338485 energy(sigma->0) = -383.73338083 -------------------------------------------------------------------------------------------------------- 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 -57.2793 2 -57.2897 3 -57.4157 4 -57.9359 5 -57.8474 6 -58.2604 7 -92.9361 8 -92.9964 9 -93.1704 10 -92.9710 11 -92.9417 12 -93.5478 13 -93.8269 14 -93.3764 15 -93.0109 16 -93.1202 17 -79.2274 18 -79.7325 19 -79.9336 20 -79.5699 21 -80.0008 22 -80.0951 23 -80.7720 24 -80.5137 25 -72.1304 26 -72.3324 27 -72.4921 28 -72.1496 29 -72.6109 30 -72.3864 31 -41.3762 32 -41.2935 33 -43.3283 34 -41.1008 35 -41.0649 36 -41.1248 37 -41.2407 38 -41.2194 39 -41.2206 40 -44.2664 41 -43.7994 42 -39.9431 43 -39.8592 44 -39.9960 45 -39.9838 46 -39.9107 47 -39.9589 48 -43.0353 49 -43.0562 50 -43.1671 51 -43.1810 52 -42.0306 53 -41.9546 54 -43.8876 55 -41.6391 56 -41.6062 57 -41.6824 58 -42.0762 59 -42.0465 60 -42.0231 61 -45.0846 62 -44.9356 63 -40.1381 64 -40.0973 65 -40.0823 66 -40.0593 67 -40.0579 68 -40.0575 69 -43.3663 70 -43.3307 71 -43.0992 72 -43.1172 E-fermi : -5.3422 XC(G=0): -1.0475 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.2973 2.00000 2 -24.7716 2.00000 3 -24.5143 2.00000 4 -24.4371 2.00000 5 -24.0051 2.00000 6 -23.9885 2.00000 7 -23.8347 2.00000 8 -23.4624 2.00000 9 -20.7916 2.00000 10 -20.6556 2.00000 11 -20.5349 2.00000 12 -20.4773 2.00000 13 -19.7944 2.00000 14 -19.6837 2.00000 15 -17.5456 2.00000 16 -17.0737 2.00000 17 -16.8363 2.00000 18 -16.6695 2.00000 19 -16.3543 2.00000 20 -16.0318 2.00000 21 -14.0931 2.00000 22 -13.6988 2.00000 23 -13.5417 2.00000 24 -12.9918 2.00000 25 -12.9070 2.00000 26 -12.8430 2.00000 27 -12.7893 2.00000 28 -12.5628 2.00000 29 -12.2504 2.00000 30 -12.0049 2.00000 31 -11.8096 2.00000 32 -11.7670 2.00000 33 -11.6076 2.00000 34 -11.5260 2.00000 35 -11.5031 2.00000 36 -11.4512 2.00000 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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 4853.33115 5105.27938 5443.31133 2070.96976 919.98803 -2142.94899 Hartree 6621.61205 7176.55449 7948.34197 1796.74179 749.12877 -1964.06724 E(xc) -723.02498 -723.72739 -724.90783 0.69647 0.40947 -0.19780 Local -13409.17441-14258.72161-15428.05058 -3840.57810 -1642.06803 4111.91994 n-local -64.87457 -63.12121 -66.70396 0.59755 0.60563 0.69211 augment 8.16883 9.82562 13.58463 -1.46081 -1.08264 -0.19325 Kinetic 2689.29359 2729.74479 2789.89177 -27.03367 -26.65384 -4.98294 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.9056078 -11.4031745 -11.7699164 -0.0670066 0.3273907 0.2218348 in kB -2.1194328 -2.0299897 -2.0952770 -0.0119285 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11.03235 7.51948 -0.001865 0.001744 0.002620 19.35661 15.03018 7.53998 -0.002072 -0.001357 -0.002656 10.04249 10.40215 7.87062 0.055985 0.004772 0.010870 12.59574 11.14860 6.14542 -0.004148 0.008260 0.004211 6.88028 10.45762 8.38394 0.075497 -0.014283 -0.025784 5.61982 8.72893 10.50895 0.007239 0.000128 0.002700 6.30911 7.54009 7.77060 -0.004774 -0.001683 -0.003650 17.68606 11.67012 5.79560 0.004376 -0.039603 -0.026630 18.81066 14.68943 5.78251 0.000436 0.002241 0.001857 17.52024 9.17270 3.69421 0.008616 -0.010805 -0.024283 16.58769 6.48410 4.69073 0.033616 0.018449 0.017369 19.53235 7.10448 4.71855 0.028518 0.027653 -0.007600 10.43875 11.53755 9.01035 -0.040142 -0.022730 -0.008085 8.39443 10.37211 7.76328 -0.086289 0.004812 0.013280 12.98443 11.84263 7.63140 -0.051703 -0.028517 -0.014465 12.99186 12.17815 4.90185 -0.049241 -0.006960 0.029631 16.17647 12.37702 5.70903 -0.013127 0.016968 -0.006327 17.71162 10.37800 4.78883 0.003129 0.047720 0.041075 17.16571 14.98602 5.61000 -0.005867 -0.002353 0.005129 19.64366 15.67685 4.73392 -0.009955 -0.001700 0.002172 6.29254 8.89427 8.89649 0.008055 0.024107 -0.010701 6.12683 7.96310 6.11387 0.009603 0.007643 -0.004969 4.10727 9.51052 10.81128 -0.002966 0.010124 -0.008158 17.89685 7.61140 4.33820 -0.035711 -0.020980 0.011091 20.76462 8.02891 3.95141 -0.024663 -0.040637 0.022812 15.87023 5.62291 3.38783 -0.039174 -0.026543 -0.067373 10.44394 10.21663 5.42592 0.009793 0.001861 0.001001 10.27576 11.89904 5.95461 0.010321 -0.003791 -0.005613 11.33550 11.90261 8.86814 0.036479 0.010648 -0.004396 10.34945 7.92447 7.65110 -0.000534 0.006846 0.005623 10.13836 8.41863 9.34727 -0.000277 0.000829 -0.007295 11.70050 8.67143 8.54156 -0.014141 0.001174 0.000935 14.61444 9.73303 5.88116 0.002563 -0.011363 0.005110 13.24409 9.05681 4.98160 0.007410 -0.005302 0.007829 13.34518 8.83321 6.74470 -0.000807 -0.002486 0.001722 13.90299 12.14291 7.72408 0.053497 0.016957 0.012249 13.94933 12.24164 4.73209 0.065844 0.007581 0.004074 6.83180 11.34074 9.58771 -0.005887 0.010425 0.008289 6.01515 11.01899 7.30894 -0.015661 0.006344 -0.009987 5.41899 7.26758 10.72280 0.001904 -0.003436 -0.000419 6.56609 9.31205 11.49930 0.011274 0.005536 -0.000709 7.60680 6.80890 7.85817 0.008596 -0.003404 0.001585 5.18099 6.64876 8.17055 -0.004841 0.001092 -0.000431 6.93706 8.25701 5.57389 -0.004058 -0.003968 0.002559 5.28745 8.43243 5.78252 -0.001440 0.002431 -0.003323 4.08305 10.50263 11.03652 0.005325 -0.002078 -0.000887 3.26560 9.23392 10.30993 0.007130 0.001502 0.005649 19.98209 12.55208 5.51531 -0.010516 -0.000933 -0.000083 18.95678 12.93602 4.13004 -0.006244 -0.000456 0.000865 16.23894 13.35871 5.63837 -0.009425 -0.021097 -0.001334 18.98117 10.50060 7.56178 -0.012248 0.006864 0.002316 17.23443 10.32182 7.82437 -0.008335 0.002485 0.003279 18.04437 11.84356 8.26270 -0.008485 0.003928 -0.001086 19.19889 16.08579 7.81255 -0.000274 -0.002428 0.001452 20.42438 14.80189 7.68040 -0.003088 -0.002076 0.000225 18.78669 14.41901 8.25586 -0.000515 -0.001011 0.000779 16.85412 15.90355 5.56580 -0.002433 0.000397 0.000230 20.18207 16.39006 5.10946 -0.003118 -0.003682 -0.001168 16.09039 9.13296 3.26344 -0.002811 -0.003370 -0.000525 18.39559 9.49444 2.53020 -0.007557 0.000785 0.004417 17.18527 5.46853 5.60922 0.003628 0.005858 -0.005080 15.48302 7.23984 5.34167 0.007541 -0.001632 -0.001518 19.80996 7.22677 6.18130 0.003707 0.000970 0.003407 19.64705 5.67620 4.29703 0.005987 -0.001091 -0.000152 21.16193 8.84471 4.40573 0.010556 0.019291 0.005846 20.85258 8.08723 2.94136 0.001369 0.007437 -0.020078 15.20284 6.08647 2.77425 0.021422 -0.015238 0.023454 16.39205 4.91269 2.87877 -0.004428 0.013074 0.009749 ----------------------------------------------------------------------------------- total drift: 0.015206 0.088491 0.022356 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.7183788246 eV energy without entropy= -383.7633848536 energy(sigma->0) = -383.73338083 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.670 1.493 0.013 2.177 2 0.672 1.503 0.017 2.193 3 0.672 1.505 0.017 2.194 4 0.671 1.493 0.013 2.177 5 0.672 1.505 0.017 2.194 6 0.671 1.504 0.017 2.193 7 0.666 0.957 0.332 1.955 8 0.673 0.960 0.316 1.949 9 0.673 0.965 0.274 1.912 10 0.679 0.981 0.236 1.896 11 0.680 0.981 0.236 1.897 12 0.664 0.955 0.333 1.953 13 0.672 0.959 0.317 1.948 14 0.671 0.966 0.279 1.916 15 0.678 0.983 0.237 1.898 16 0.679 0.979 0.239 1.897 17 1.245 2.947 0.011 4.202 18 1.233 2.979 0.004 4.216 19 1.243 2.946 0.010 4.199 20 1.246 2.942 0.011 4.198 21 1.243 2.945 0.010 4.198 22 1.230 2.990 0.004 4.223 23 1.241 2.954 0.010 4.205 24 1.245 2.944 0.010 4.200 25 0.976 2.187 0.006 3.169 26 0.962 2.239 0.014 3.215 27 0.964 2.231 0.014 3.209 28 0.974 2.197 0.006 3.177 29 0.959 2.245 0.014 3.218 30 0.963 2.237 0.014 3.213 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.150 0.006 0.000 0.156 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 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 0.162 0.002 0.000 0.164 40 0.154 0.006 0.000 0.161 41 0.152 0.006 0.000 0.159 42 0.152 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.160 54 0.146 0.006 0.000 0.152 55 0.161 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 0.163 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.153 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 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.160 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.08 55.78 3.04 91.90 total amount of memory used by VASP MPI-rank0 1508477. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7999. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 332.622 User time (sec): 325.285 System time (sec): 7.337 Elapsed time (sec): 332.756 Maximum memory used (kb): 3019980. Average memory used (kb): N/A Minor page faults: 318211 Major page faults: 0 Voluntary context switches: 3796