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 02:27:33 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- 34 1.10 36 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 0.583 0.386- 22 1.64 21 1.67 5 1.87 4 1.88 13 0.627 0.734 0.385- 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 1.76 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- 49 1.02 48 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 1.76 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) 0.358166070 0.546632750 0.413975320 0.353680070 0.434817110 0.559451890 0.451030430 0.477205130 0.395076410 0.632675910 0.645995280 0.348983280 0.600606570 0.551600600 0.501291230 0.645220440 0.751509240 0.502659950 0.334780760 0.520111600 0.524743520 0.419836070 0.557448250 0.409692590 0.229369200 0.522863850 0.558927880 0.187318160 0.436441090 0.700605230 0.210303930 0.377005730 0.518055120 0.589543600 0.583498690 0.386367830 0.627027230 0.734468520 0.385499670 0.584016600 0.458633120 0.246277210 0.552950660 0.324262610 0.312802730 0.651109550 0.355220290 0.314542910 0.347959720 0.576861360 0.600685810 0.279771250 0.518557410 0.517599310 0.432802720 0.592176810 0.508719470 0.433028500 0.608900350 0.326752080 0.539235140 0.618885500 0.380642180 0.590386660 0.518922840 0.319271700 0.572198990 0.749304530 0.373980550 0.654807470 0.783832880 0.315594850 0.209746240 0.444706070 0.593113560 0.204224240 0.398183250 0.407618550 0.136896060 0.475517230 0.720746630 0.596511650 0.380539610 0.289209030 0.692143040 0.401416380 0.263451830 0.528985370 0.281120350 0.225836340 0.348124950 0.510849400 0.361729280 0.342519030 0.594962520 0.396987740 0.377841370 0.595141760 0.591201000 0.344990520 0.396223140 0.510078660 0.337959070 0.420944930 0.623153170 0.390033010 0.433576260 0.569434410 0.487139020 0.486686700 0.392042490 0.441460920 0.452869810 0.332091640 0.444845230 0.441673790 0.449620330 0.463433470 0.607146150 0.514912880 0.464951180 0.612042910 0.315423600 0.227724340 0.567031060 0.639192250 0.200514960 0.550947520 0.487278250 0.180623090 0.363371110 0.714861530 0.218860270 0.465601980 0.766626070 0.253563260 0.340452750 0.523887430 0.172702310 0.332422270 0.544704630 0.231233990 0.412852370 0.371594590 0.176242370 0.421616370 0.385501010 0.136095990 0.525122290 0.735774350 0.108846990 0.461697350 0.687314580 0.666076560 0.627609350 0.367689310 0.631905040 0.646794970 0.275333120 0.541334260 0.667954420 0.375904320 0.632719150 0.525014570 0.504092150 0.574495210 0.516071690 0.521615150 0.601495210 0.592155970 0.550844980 0.639962630 0.804290300 0.520833140 0.680814190 0.740097780 0.512024500 0.626224620 0.720950680 0.550391570 0.561803010 0.795170750 0.371050660 0.672738340 0.819506200 0.340641260 0.536340770 0.456648960 0.217565680 0.613187070 0.474710310 0.168696020 0.572836860 0.273429570 0.373952230 0.516101170 0.362009260 0.356100530 0.660331110 0.361321860 0.412091980 0.654888020 0.283794400 0.286471890 0.705384780 0.442219910 0.293717650 0.695085090 0.404353540 0.196093230 0.506760130 0.304335680 0.184936860 0.546401410 0.245625220 0.191920930 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) 0.35816607 0.54663275 0.41397532 0.35368007 0.43481711 0.55945189 0.45103043 0.47720513 0.39507641 0.63267591 0.64599528 0.34898328 0.60060657 0.55160060 0.50129123 0.64522044 0.75150924 0.50265995 0.33478076 0.52011160 0.52474352 0.41983607 0.55744825 0.40969259 0.22936920 0.52286385 0.55892788 0.18731816 0.43644109 0.70060523 0.21030393 0.37700573 0.51805512 0.58954360 0.58349869 0.38636783 0.62702723 0.73446852 0.38549967 0.58401660 0.45863312 0.24627721 0.55295066 0.32426261 0.31280273 0.65110955 0.35522029 0.31454291 0.34795972 0.57686136 0.60068581 0.27977125 0.51855741 0.51759931 0.43280272 0.59217681 0.50871947 0.43302850 0.60890035 0.32675208 0.53923514 0.61888550 0.38064218 0.59038666 0.51892284 0.31927170 0.57219899 0.74930453 0.37398055 0.65480747 0.78383288 0.31559485 0.20974624 0.44470607 0.59311356 0.20422424 0.39818325 0.40761855 0.13689606 0.47551723 0.72074663 0.59651165 0.38053961 0.28920903 0.69214304 0.40141638 0.26345183 0.52898537 0.28112035 0.22583634 0.34812495 0.51084940 0.36172928 0.34251903 0.59496252 0.39698774 0.37784137 0.59514176 0.59120100 0.34499052 0.39622314 0.51007866 0.33795907 0.42094493 0.62315317 0.39003301 0.43357626 0.56943441 0.48713902 0.48668670 0.39204249 0.44146092 0.45286981 0.33209164 0.44484523 0.44167379 0.44962033 0.46343347 0.60714615 0.51491288 0.46495118 0.61204291 0.31542360 0.22772434 0.56703106 0.63919225 0.20051496 0.55094752 0.48727825 0.18062309 0.36337111 0.71486153 0.21886027 0.46560198 0.76662607 0.25356326 0.34045275 0.52388743 0.17270231 0.33242227 0.54470463 0.23123399 0.41285237 0.37159459 0.17624237 0.42161637 0.38550101 0.13609599 0.52512229 0.73577435 0.10884699 0.46169735 0.68731458 0.66607656 0.62760935 0.36768931 0.63190504 0.64679497 0.27533312 0.54133426 0.66795442 0.37590432 0.63271915 0.52501457 0.50409215 0.57449521 0.51607169 0.52161515 0.60149521 0.59215597 0.55084498 0.63996263 0.80429030 0.52083314 0.68081419 0.74009778 0.51202450 0.62622462 0.72095068 0.55039157 0.56180301 0.79517075 0.37105066 0.67273834 0.81950620 0.34064126 0.53634077 0.45664896 0.21756568 0.61318707 0.47471031 0.16869602 0.57283686 0.27342957 0.37395223 0.51610117 0.36200926 0.35610053 0.66033111 0.36132186 0.41209198 0.65488802 0.28379440 0.28647189 0.70538478 0.44221991 0.29371765 0.69508509 0.40435354 0.19609323 0.50676013 0.30433568 0.18493686 0.54640141 0.24562522 0.19192093 position of ions in cartesian coordinates (Angst): 10.74498210 10.93265500 6.20962980 10.61040210 8.69634220 8.39177835 13.53091290 9.54410260 5.92614615 18.98027730 12.91990560 5.23474920 18.01819710 11.03201200 7.51936845 19.35661320 15.03018480 7.53989925 10.04342280 10.40223200 7.87115280 12.59508210 11.14896500 6.14538885 6.88107600 10.45727700 8.38391820 5.61954480 8.72882180 10.50907845 6.30911790 7.54011460 7.77082680 17.68630800 11.66997380 5.79551745 18.81081690 14.68937040 5.78249505 17.52049800 9.17266240 3.69415815 16.58851980 6.48525220 4.69204095 19.53328650 7.10440580 4.71814365 10.43879160 11.53722720 9.01028715 8.39313750 10.37114820 7.76398965 12.98408160 11.84353620 7.63079205 12.99085500 12.17800700 4.90128120 16.17705420 12.37771000 5.70963270 17.71159980 10.37845680 4.78907550 17.16596970 14.98609060 5.60970825 19.64422410 15.67665760 4.73392275 6.29238720 8.89412140 8.89670340 6.12672720 7.96366500 6.11427825 4.10688180 9.51034460 10.81119945 17.89534950 7.61079220 4.33813545 20.76429120 8.02832760 3.95177745 15.86956110 5.62240700 3.38754510 10.44374850 10.21698800 5.42593920 10.27557090 11.89925040 5.95481610 11.33524110 11.90283520 8.86801500 10.34971560 7.92446280 7.65117990 10.13877210 8.41889860 9.34729755 11.70099030 8.67152520 8.54151615 14.61417060 9.73373400 5.88063735 13.24382760 9.05739620 4.98137460 13.34535690 8.83347580 6.74430495 13.90300410 12.14292300 7.72369320 13.94853540 12.24085820 4.73135400 6.83173020 11.34062120 9.58788375 6.01544880 11.01895040 7.30917375 5.41869270 7.26742220 10.72292295 6.56580810 9.31203960 11.49939105 7.60689780 6.80905500 7.85831145 5.18106930 6.64844540 8.17056945 6.93701970 8.25704740 5.57391885 5.28727110 8.43232740 5.78251515 4.08287970 10.50244580 11.03661525 3.26540970 9.23394700 10.30971870 19.98229680 12.55218700 5.51533965 18.95715120 12.93589940 4.12999680 16.24002780 13.35908840 5.63856480 18.98157450 10.50029140 7.56138225 17.23485630 10.32143380 7.82422725 18.04485630 11.84311940 8.26267470 19.19887890 16.08580600 7.81249710 20.42442570 14.80195560 7.68036750 18.78673860 14.41901360 8.25587355 16.85409030 15.90341500 5.56575990 20.18215020 16.39012400 5.10961890 16.09022310 9.13297920 3.26348520 18.39561210 9.49420620 2.53044030 17.18510580 5.46859140 5.60928345 15.48303510 7.24018520 5.34150795 19.80993330 7.22643720 6.18137970 19.64664060 5.67588800 4.29707835 21.16154340 8.84439820 4.40576475 20.85255270 8.08707080 2.94139845 15.20280390 6.08671360 2.77405290 16.39204230 4.91250440 2.87881395 -------------------------------------------------------------------------------------------------------- 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 1508476. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7998. 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 2401 Maximum index for augmentation-charges 4243 (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) : 0.1509504E+04 (-0.4351498E+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 = 15401.69593883 -Hartree energ DENC = -20920.11949433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78554409 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00163725 eigenvalues EBANDS = -1041.70640494 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1509.50389858 eV energy without entropy = 1509.50553583 energy(sigma->0) = 1509.50444433 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.1256571E+04 (-0.1178806E+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 = 15401.69593883 -Hartree energ DENC = -20920.11949433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78554409 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03917399 eigenvalues EBANDS = -2298.31814153 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 252.93297323 eV energy without entropy = 252.89379924 energy(sigma->0) = 252.91991523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.6081035E+03 (-0.6042524E+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 = 15401.69593883 -Hartree energ DENC = -20920.11949433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78554409 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01897581 eigenvalues EBANDS = -2906.40146983 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.17055325 eV energy without entropy = -355.18952906 energy(sigma->0) = -355.17687852 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7809455E+02 (-0.7776996E+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 = 15401.69593883 -Hartree energ DENC = -20920.11949433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78554409 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03391263 eigenvalues EBANDS = -2984.51095827 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.26510487 eV energy without entropy = -433.29901750 energy(sigma->0) = -433.27640908 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.1840187E+01 (-0.1837166E+01) number of electron 184.0000013 magnetization augmentation part 8.2899347 magnetization Broyden mixing: rms(total) = 0.42608E+01 rms(broyden)= 0.42582E+01 rms(prec ) = 0.44204E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.69593883 -Hartree energ DENC = -20920.11949433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78554409 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03436152 eigenvalues EBANDS = -2986.35159418 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.10529189 eV energy without entropy = -435.13965341 energy(sigma->0) = -435.11674573 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4590642E+02 (-0.1491514E+02) number of electron 184.0000011 magnetization augmentation part 6.4045899 magnetization Broyden mixing: rms(total) = 0.20818E+01 rms(broyden)= 0.20810E+01 rms(prec ) = 0.21194E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1512 1.1512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.69593883 -Hartree energ DENC = -21346.49164003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.11621459 PAW double counting = 10126.53132470 -9981.04035742 entropy T*S EENTRO = 0.04241097 eigenvalues EBANDS = -2534.29446596 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.19886873 eV energy without entropy = -389.24127970 energy(sigma->0) = -389.21300572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3456957E+01 (-0.1250927E+01) number of electron 184.0000012 magnetization augmentation part 6.1091969 magnetization Broyden mixing: rms(total) = 0.10375E+01 rms(broyden)= 0.10372E+01 rms(prec ) = 0.10623E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2895 1.2895 1.2895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.69593883 -Hartree energ DENC = -21486.55424634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.32261367 PAW double counting = 15044.52630529 -14899.76666439 entropy T*S EENTRO = 0.04808472 eigenvalues EBANDS = -2398.25564955 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.74191218 eV energy without entropy = -385.78999690 energy(sigma->0) = -385.75794042 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1414190E+01 (-0.2260434E+00) number of electron 184.0000011 magnetization augmentation part 6.2043560 magnetization Broyden mixing: rms(total) = 0.42277E+00 rms(broyden)= 0.42272E+00 rms(prec ) = 0.44128E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4858 2.2978 1.0798 1.0798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.69593883 -Hartree energ DENC = -21557.30036042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.28535462 PAW double counting = 17252.80942527 -17108.26864456 entropy T*S EENTRO = 0.02729305 eigenvalues EBANDS = -2329.81843421 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.32772183 eV energy without entropy = -384.35501489 energy(sigma->0) = -384.33681952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.5596205E+00 (-0.7557118E-01) number of electron 184.0000012 magnetization augmentation part 6.1762736 magnetization Broyden mixing: rms(total) = 0.11729E+00 rms(broyden)= 0.11703E+00 rms(prec ) = 0.13647E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3235 2.3122 1.0378 1.0378 0.9060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.69593883 -Hartree energ DENC = -21640.64780070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.56612652 PAW double counting = 18949.81031716 -18805.57799281 entropy T*S EENTRO = 0.03731950 eigenvalues EBANDS = -2249.89371541 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.76810131 eV energy without entropy = -383.80542081 energy(sigma->0) = -383.78054115 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.3984175E-01 (-0.4344304E-01) number of electron 184.0000011 magnetization augmentation part 6.1656892 magnetization Broyden mixing: rms(total) = 0.79117E-01 rms(broyden)= 0.78889E-01 rms(prec ) = 0.95585E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2697 2.2541 1.4434 1.0410 1.0410 0.5689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.69593883 -Hartree energ DENC = -21656.34011950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.97773775 PAW double counting = 18999.71126846 -18855.44805170 entropy T*S EENTRO = 0.03185726 eigenvalues EBANDS = -2234.59859625 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72825956 eV energy without entropy = -383.76011682 energy(sigma->0) = -383.73887865 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.3324426E-01 (-0.2228255E-02) number of electron 184.0000011 magnetization augmentation part 6.1641414 magnetization Broyden mixing: rms(total) = 0.66844E-01 rms(broyden)= 0.66776E-01 rms(prec ) = 0.81674E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3063 2.0216 2.0216 1.0714 1.0714 0.8260 0.8260 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.69593883 -Hartree energ DENC = -21671.04767913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.23687590 PAW double counting = 18991.84096310 -18847.51800263 entropy T*S EENTRO = 0.04214207 eigenvalues EBANDS = -2220.18695905 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69501531 eV energy without entropy = -383.73715738 energy(sigma->0) = -383.70906266 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 412 total energy-change (2. order) : 0.9886098E-02 (-0.2951563E-01) number of electron 184.0000012 magnetization augmentation part 6.1608827 magnetization Broyden mixing: rms(total) = 0.96930E-01 rms(broyden)= 0.96616E-01 rms(prec ) = 0.11024E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2115 2.0678 2.0678 1.1731 1.1731 1.0248 0.6744 0.2998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.69593883 -Hartree energ DENC = -21690.64040367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.58384718 PAW double counting = 18975.81177422 -18831.43982601 entropy T*S EENTRO = 0.04030822 eigenvalues EBANDS = -2200.97847356 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68512921 eV energy without entropy = -383.72543742 energy(sigma->0) = -383.69856528 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.7921814E-02 (-0.1238860E-01) number of electron 184.0000012 magnetization augmentation part 6.1615323 magnetization Broyden mixing: rms(total) = 0.10965E+00 rms(broyden)= 0.10941E+00 rms(prec ) = 0.12071E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1825 2.4501 2.4501 1.1354 1.1354 1.0104 0.4948 0.4948 0.2894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.69593883 -Hartree energ DENC = -21697.35238081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.70166030 PAW double counting = 18978.61923634 -18834.23259201 entropy T*S EENTRO = 0.04310532 eigenvalues EBANDS = -2194.39388096 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67720740 eV energy without entropy = -383.72031272 energy(sigma->0) = -383.69157584 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.1680399E-01 (-0.9342507E-02) number of electron 184.0000012 magnetization augmentation part 6.1616674 magnetization Broyden mixing: rms(total) = 0.59202E-01 rms(broyden)= 0.58919E-01 rms(prec ) = 0.68766E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1820 2.5848 2.5848 1.0912 1.0912 0.9603 0.8435 0.6398 0.6398 0.2027 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.69593883 -Hartree energ DENC = -21706.70611751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.83340652 PAW double counting = 18963.81351534 -18819.39613065 entropy T*S EENTRO = 0.04100912 eigenvalues EBANDS = -2185.18373064 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66040340 eV energy without entropy = -383.70141252 energy(sigma->0) = -383.67407311 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.2470476E-02 (-0.3833076E-02) number of electron 184.0000011 magnetization augmentation part 6.1596230 magnetization Broyden mixing: rms(total) = 0.24660E-01 rms(broyden)= 0.24282E-01 rms(prec ) = 0.31721E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2186 2.7041 2.7041 1.2266 1.2266 1.0753 1.0753 0.6881 0.6405 0.6405 0.2054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.69593883 -Hartree energ DENC = -21714.45533805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.93565689 PAW double counting = 18950.39578033 -18805.96772139 entropy T*S EENTRO = 0.04174839 eigenvalues EBANDS = -2177.55064448 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66287388 eV energy without entropy = -383.70462227 energy(sigma->0) = -383.67679001 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.8578868E-02 (-0.7232196E-03) number of electron 184.0000011 magnetization augmentation part 6.1582542 magnetization Broyden mixing: rms(total) = 0.13962E-01 rms(broyden)= 0.13948E-01 rms(prec ) = 0.20175E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2670 3.4452 2.5065 1.4147 1.4147 1.0481 1.0481 0.9568 0.6311 0.6311 0.6355 0.2049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.69593883 -Hartree energ DENC = -21723.41015828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04016479 PAW double counting = 18943.49886284 -18799.06475444 entropy T*S EENTRO = 0.04138908 eigenvalues EBANDS = -2168.71460115 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67145274 eV energy without entropy = -383.71284182 energy(sigma->0) = -383.68524910 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.1007343E-01 (-0.6727980E-03) number of electron 184.0000011 magnetization augmentation part 6.1578968 magnetization Broyden mixing: rms(total) = 0.26326E-01 rms(broyden)= 0.26248E-01 rms(prec ) = 0.29727E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2738 3.6810 2.4662 1.6633 1.2926 1.0330 1.0330 1.0127 1.0127 0.6279 0.6279 0.6301 0.2049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.69593883 -Hartree energ DENC = -21732.14734075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11768126 PAW double counting = 18932.61004751 -18788.16717600 entropy T*S EENTRO = 0.04345740 eigenvalues EBANDS = -2160.07584003 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68152618 eV energy without entropy = -383.72498358 energy(sigma->0) = -383.69601198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.8148860E-02 (-0.7575868E-03) number of electron 184.0000011 magnetization augmentation part 6.1577406 magnetization Broyden mixing: rms(total) = 0.97731E-02 rms(broyden)= 0.96613E-02 rms(prec ) = 0.12167E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3869 4.8923 2.3013 2.3013 1.2972 1.2972 1.0896 1.0896 0.8695 0.8695 0.6272 0.6272 0.5621 0.2049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.69593883 -Hartree energ DENC = -21736.95106476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14672658 PAW double counting = 18931.18887479 -18786.74535708 entropy T*S EENTRO = 0.04240306 eigenvalues EBANDS = -2155.30890205 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68967504 eV energy without entropy = -383.73207810 energy(sigma->0) = -383.70380939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.9810268E-02 (-0.2583330E-03) number of electron 184.0000011 magnetization augmentation part 6.1581631 magnetization Broyden mixing: rms(total) = 0.12288E-01 rms(broyden)= 0.12244E-01 rms(prec ) = 0.13679E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4091 5.4119 2.4011 2.4011 1.3628 1.3628 1.0325 1.0325 0.6251 0.6251 0.8873 0.8873 0.8972 0.5958 0.2049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.69593883 -Hartree energ DENC = -21742.44357088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17143825 PAW double counting = 18927.55408904 -18783.10665325 entropy T*S EENTRO = 0.04207786 eigenvalues EBANDS = -2149.85451074 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69948531 eV energy without entropy = -383.74156316 energy(sigma->0) = -383.71351126 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.4884595E-02 (-0.2505616E-03) number of electron 184.0000011 magnetization augmentation part 6.1576181 magnetization Broyden mixing: rms(total) = 0.40550E-02 rms(broyden)= 0.39736E-02 rms(prec ) = 0.48591E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4095 5.7389 2.5722 2.3897 1.3650 1.3650 1.2032 1.1215 1.1215 0.6254 0.6254 0.7596 0.7596 0.6452 0.6452 0.2049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.69593883 -Hartree energ DENC = -21743.86809836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17198523 PAW double counting = 18927.92422553 -18783.47726178 entropy T*S EENTRO = 0.04265918 eigenvalues EBANDS = -2148.43552413 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70436990 eV energy without entropy = -383.74702908 energy(sigma->0) = -383.71858963 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.4396624E-02 (-0.3536517E-04) number of electron 184.0000011 magnetization augmentation part 6.1571926 magnetization Broyden mixing: rms(total) = 0.24197E-02 rms(broyden)= 0.24184E-02 rms(prec ) = 0.31730E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4947 6.6919 2.9745 2.3768 1.5029 1.5029 1.1184 1.1184 1.1027 1.1027 0.6260 0.6260 0.9082 0.7257 0.7257 0.6078 0.2049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.69593883 -Hartree energ DENC = -21744.64391627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16810186 PAW double counting = 18929.80356329 -18785.35683726 entropy T*S EENTRO = 0.04266380 eigenvalues EBANDS = -2147.65998637 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70876653 eV energy without entropy = -383.75143032 energy(sigma->0) = -383.72298779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.3933751E-02 (-0.1759500E-04) number of electron 184.0000011 magnetization augmentation part 6.1572651 magnetization Broyden mixing: rms(total) = 0.23214E-02 rms(broyden)= 0.23202E-02 rms(prec ) = 0.27745E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5406 7.1472 3.2625 2.4128 1.5638 1.5638 1.3996 1.1367 1.1367 1.0655 0.9710 0.9710 0.6258 0.6258 0.7458 0.7458 0.6109 0.2049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.69593883 -Hartree energ DENC = -21745.41784911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16178236 PAW double counting = 18930.82743315 -18786.38011690 entropy T*S EENTRO = 0.04277352 eigenvalues EBANDS = -2146.88436772 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71270028 eV energy without entropy = -383.75547380 energy(sigma->0) = -383.72695812 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.3036265E-02 (-0.1942704E-04) number of electron 184.0000011 magnetization augmentation part 6.1574287 magnetization Broyden mixing: rms(total) = 0.23113E-02 rms(broyden)= 0.23105E-02 rms(prec ) = 0.25940E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5924 7.6082 3.8686 2.2638 2.2638 1.5252 1.5252 1.0572 1.0572 1.0809 1.0809 0.6258 0.6258 0.9141 0.9141 0.7196 0.7196 0.6086 0.2049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.69593883 -Hartree energ DENC = -21745.64393315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15515890 PAW double counting = 18931.76978258 -18787.32226083 entropy T*S EENTRO = 0.04289158 eigenvalues EBANDS = -2146.65502004 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71573654 eV energy without entropy = -383.75862812 energy(sigma->0) = -383.73003373 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1456176E-02 (-0.1842872E-04) number of electron 184.0000011 magnetization augmentation part 6.1573407 magnetization Broyden mixing: rms(total) = 0.16801E-02 rms(broyden)= 0.16591E-02 rms(prec ) = 0.18532E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6271 7.9052 4.1625 2.4715 2.4715 1.4624 1.4624 1.1955 1.1955 1.1412 1.1412 0.6257 0.6257 0.9279 0.9279 0.9273 0.7272 0.7272 0.6116 0.2049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.69593883 -Hartree energ DENC = -21745.76478160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15177707 PAW double counting = 18932.19400189 -18787.74645477 entropy T*S EENTRO = 0.04314990 eigenvalues EBANDS = -2146.53252964 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71719272 eV energy without entropy = -383.76034262 energy(sigma->0) = -383.73157602 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6606135E-03 (-0.4416604E-05) number of electron 184.0000011 magnetization augmentation part 6.1572096 magnetization Broyden mixing: rms(total) = 0.11951E-02 rms(broyden)= 0.11943E-02 rms(prec ) = 0.13044E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6627 8.2269 4.6656 2.6184 2.6184 1.7190 1.7190 1.0380 1.0380 1.0874 1.0874 1.1251 1.0766 0.6257 0.6257 0.8487 0.8487 0.7348 0.7348 0.6113 0.2049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.69593883 -Hartree energ DENC = -21745.80927228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15087990 PAW double counting = 18932.19682285 -18787.74911760 entropy T*S EENTRO = 0.04314854 eigenvalues EBANDS = -2146.48795916 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71785333 eV energy without entropy = -383.76100187 energy(sigma->0) = -383.73223618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.3747631E-03 (-0.1578901E-05) number of electron 184.0000011 magnetization augmentation part 6.1572143 magnetization Broyden mixing: rms(total) = 0.63280E-03 rms(broyden)= 0.63143E-03 rms(prec ) = 0.70310E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6817 8.5007 5.0259 2.7814 2.5528 1.7157 1.7157 1.0904 1.0904 1.1682 1.1682 1.1202 1.1202 0.6257 0.6257 0.9293 0.9293 0.8925 0.7232 0.7232 0.6110 0.2049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.69593883 -Hartree energ DENC = -21745.84057324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15030770 PAW double counting = 18931.85324726 -18787.40544544 entropy T*S EENTRO = 0.04319706 eigenvalues EBANDS = -2146.45660586 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71822809 eV energy without entropy = -383.76142515 energy(sigma->0) = -383.73262711 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1415709E-03 (-0.1363275E-05) number of electron 184.0000011 magnetization augmentation part 6.1572707 magnetization Broyden mixing: rms(total) = 0.37360E-03 rms(broyden)= 0.37035E-03 rms(prec ) = 0.42846E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6928 8.5600 5.3938 3.0367 2.4825 1.9275 1.4615 1.4615 1.4095 1.0341 1.0341 1.0694 1.0694 0.6257 0.6257 1.0163 1.0163 0.8672 0.8672 0.7333 0.7333 0.6114 0.2049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.69593883 -Hartree energ DENC = -21745.85671520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15021499 PAW double counting = 18931.69903091 -18787.25119096 entropy T*S EENTRO = 0.04324193 eigenvalues EBANDS = -2146.44059577 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71836966 eV energy without entropy = -383.76161160 energy(sigma->0) = -383.73278364 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.1190807E-03 (-0.5104476E-06) number of electron 184.0000011 magnetization augmentation part 6.1572732 magnetization Broyden mixing: rms(total) = 0.23373E-03 rms(broyden)= 0.23272E-03 rms(prec ) = 0.27482E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7060 8.6513 5.6371 3.2405 2.4091 2.4091 1.5520 1.5520 1.0552 1.0552 1.2999 1.0672 1.0672 0.2049 0.6257 0.6257 1.0351 1.0351 0.8869 0.8869 0.8705 0.7300 0.7300 0.6113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.69593883 -Hartree energ DENC = -21745.86729317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15021731 PAW double counting = 18931.52320025 -18787.07536410 entropy T*S EENTRO = 0.04332579 eigenvalues EBANDS = -2146.43021924 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71848874 eV energy without entropy = -383.76181454 energy(sigma->0) = -383.73293068 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4108254E-04 (-0.2880319E-06) number of electron 184.0000011 magnetization augmentation part 6.1572545 magnetization Broyden mixing: rms(total) = 0.15174E-03 rms(broyden)= 0.15152E-03 rms(prec ) = 0.18912E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6950 8.7159 5.7597 3.4300 2.4436 2.4436 1.6259 1.6259 1.0721 1.0721 1.2844 1.0768 1.0768 1.1023 1.1023 0.2049 0.6257 0.6257 0.9267 0.8772 0.8772 0.7277 0.7277 0.6119 0.6443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.69593883 -Hartree energ DENC = -21745.87586675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15035144 PAW double counting = 18931.53896800 -18787.09118482 entropy T*S EENTRO = 0.04336804 eigenvalues EBANDS = -2146.42181016 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71852983 eV energy without entropy = -383.76189787 energy(sigma->0) = -383.73298584 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.2115441E-04 (-0.1416710E-06) number of electron 184.0000011 magnetization augmentation part 6.1572505 magnetization Broyden mixing: rms(total) = 0.18354E-03 rms(broyden)= 0.18336E-03 rms(prec ) = 0.21449E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6998 8.7202 5.9208 3.5420 2.4497 2.4497 1.8172 1.8172 1.0706 1.0706 1.1441 1.1441 0.2049 0.6257 0.6257 1.2156 1.1084 1.1084 0.9457 0.9457 0.9232 0.6114 0.7299 0.7299 0.7877 0.7877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.69593883 -Hartree energ DENC = -21745.88202681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15037681 PAW double counting = 18931.53632793 -18787.08853901 entropy T*S EENTRO = 0.04340608 eigenvalues EBANDS = -2146.41574040 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71855098 eV energy without entropy = -383.76195706 energy(sigma->0) = -383.73301968 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.1712127E-04 (-0.1287714E-06) number of electron 184.0000011 magnetization augmentation part 6.1572427 magnetization Broyden mixing: rms(total) = 0.10773E-03 rms(broyden)= 0.10698E-03 rms(prec ) = 0.13986E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7513 8.9138 6.1332 4.0680 2.5112 2.5112 2.0631 2.0631 1.0805 1.0805 1.3571 1.3020 1.3020 0.2049 0.6257 0.6257 1.0536 1.0536 1.0641 1.0641 0.8808 0.8808 0.8939 0.7282 0.7282 0.6114 0.7332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.69593883 -Hartree energ DENC = -21745.88887704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15044335 PAW double counting = 18931.55914506 -18787.11136489 entropy T*S EENTRO = 0.04347073 eigenvalues EBANDS = -2146.40902973 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71856810 eV energy without entropy = -383.76203884 energy(sigma->0) = -383.73305835 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.1098136E-04 (-0.1322483E-06) number of electron 184.0000011 magnetization augmentation part 6.1572473 magnetization Broyden mixing: rms(total) = 0.95720E-04 rms(broyden)= 0.95383E-04 rms(prec ) = 0.12759E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7690 9.0261 6.2973 4.4981 2.5903 2.5903 2.2569 2.2569 1.5190 1.0748 1.0748 1.1455 1.1455 1.2122 1.2122 0.2049 0.6257 0.6257 1.0628 1.0628 0.9505 0.9505 0.8786 0.7285 0.7285 0.6113 0.7165 0.7165 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.69593883 -Hartree energ DENC = -21745.89647969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15037747 PAW double counting = 18931.53451594 -18787.08670400 entropy T*S EENTRO = 0.04354618 eigenvalues EBANDS = -2146.40147940 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71857908 eV energy without entropy = -383.76212526 energy(sigma->0) = -383.73309448 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3526220E-05 (-0.1136440E-06) number of electron 184.0000011 magnetization augmentation part 6.1572473 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.69593883 -Hartree energ DENC = -21745.90012546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15034548 PAW double counting = 18931.55931557 -18787.11149222 entropy T*S EENTRO = 0.04359887 eigenvalues EBANDS = -2146.39786929 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71858261 eV energy without entropy = -383.76218149 energy(sigma->0) = -383.73311557 -------------------------------------------------------------------------------------------------------- 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 -57.2866 2 -57.2982 3 -57.4193 4 -57.9355 5 -57.8478 6 -58.2607 7 -92.9464 8 -93.0008 9 -93.1610 10 -92.9668 11 -92.9374 12 -93.5474 13 -93.8271 14 -93.3820 15 -93.0102 16 -93.1238 17 -79.2437 18 -79.7329 19 -79.9405 20 -79.5734 21 -80.0004 22 -80.1001 23 -80.7725 24 -80.5130 25 -72.1214 26 -72.3261 27 -72.4857 28 -72.1552 29 -72.6169 30 -72.3784 31 -41.3834 32 -41.3005 33 -43.3415 34 -41.1078 35 -41.0710 36 -41.1296 37 -41.2446 38 -41.2225 39 -41.2235 40 -44.2707 41 -43.8006 42 -39.9340 43 -39.8493 44 -39.9914 45 -39.9800 46 -39.9071 47 -39.9543 48 -43.0303 49 -43.0530 50 -43.1618 51 -43.1775 52 -42.0317 53 -41.9553 54 -43.8899 55 -41.6405 56 -41.6069 57 -41.6831 58 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along one line pseudopotential strength for first ion, spin component: 1 10.162 13.512 0.001 -0.003 -0.001 -0.002 0.009 0.005 13.512 17.966 0.001 -0.004 -0.002 -0.003 0.012 0.006 0.001 0.001 -4.301 -0.002 0.001 8.416 0.004 -0.002 -0.003 -0.004 -0.002 -4.296 -0.002 0.004 8.408 0.003 -0.001 -0.002 0.001 -0.002 -4.295 -0.002 0.003 8.405 -0.002 -0.003 8.416 0.004 -0.002 -18.603 -0.008 0.004 0.009 0.012 0.004 8.408 0.003 -0.008 -18.587 -0.006 0.005 0.006 -0.002 0.003 8.405 0.004 -0.006 -18.582 total augmentation occupancy for first ion, spin component: 1 7.251 -3.071 0.059 -0.174 -0.109 0.008 -0.027 -0.017 -3.071 1.326 -0.043 0.139 0.082 -0.004 0.015 0.009 0.059 -0.043 1.592 -0.001 0.000 0.139 0.005 -0.003 -0.174 0.139 -0.001 1.595 -0.005 0.005 0.129 0.003 -0.109 0.082 0.000 -0.005 1.595 -0.003 0.003 0.126 0.008 -0.004 0.139 0.005 -0.003 0.012 0.001 -0.000 -0.027 0.015 0.005 0.129 0.003 0.001 0.011 0.001 -0.017 0.009 -0.003 0.003 0.126 -0.000 0.001 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4853.03125 5105.53175 5443.12048 2071.46865 919.55483 -2143.67020 Hartree 6621.30846 7176.46663 7948.13713 1797.20716 748.95092 -1963.96894 E(xc) -723.02639 -723.73039 -724.90859 0.69440 0.41065 -0.19434 Local -13408.56745-14258.84359-15427.67938 -3841.60647 -1641.50517 4112.46924 n-local -64.88236 -63.08843 -66.73002 0.62597 0.57098 0.60516 augment 8.17221 9.82424 13.58749 -1.45840 -1.08054 -0.18817 Kinetic 2689.34192 2729.74739 2789.92357 -26.96814 -26.62922 -4.94533 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.8596186 -11.3296515 -11.7865861 -0.0368328 0.2724496 0.1074299 in kB -2.1112458 -2.0169012 -2.0982446 -0.0065570 0.0485014 0.0191246 external PRESSURE = -2.0754638 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.108E+03 -.272E+02 0.113E+03 -.106E+03 0.266E+02 -.110E+03 -.147E+01 0.656E+00 -.302E+01 -.359E-03 -.237E-03 -.162E-03 -.698E+01 0.156E+03 -.725E+02 0.588E+01 -.153E+03 0.717E+02 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-.252E+02 0.775E+02 0.551E+02 0.285E+02 -.291E+01 -.577E+01 -.328E+01 0.114E-03 0.404E-03 0.226E-03 -.469E+02 0.525E+01 0.874E+02 0.476E+02 -.488E+01 -.946E+02 -.685E+00 -.364E+00 0.719E+01 -.959E-04 0.386E-05 -.527E-03 0.579E+02 -.416E+01 0.623E+02 -.626E+02 0.736E+01 -.666E+02 0.478E+01 -.322E+01 0.427E+01 0.212E-03 -.397E-03 0.319E-03 -.322E+02 0.785E+02 0.511E+02 0.358E+02 -.836E+02 -.546E+02 -.362E+01 0.508E+01 0.353E+01 -.554E-03 0.309E-03 0.248E-03 ----------------------------------------------------------------------------------------------- -.104E+03 -.624E+02 0.578E+01 0.497E-13 0.185E-12 0.639E-13 0.104E+03 0.625E+02 -.575E+01 -.237E-01 -.810E-02 -.391E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.74498 10.93266 6.20963 0.002191 -0.002277 0.008244 10.61040 8.69634 8.39178 -0.002805 0.000619 0.002135 13.53091 9.54410 5.92615 0.000743 -0.003347 0.004046 18.98028 12.91991 5.23475 -0.009961 -0.002751 0.000909 18.01820 11.03201 7.51937 -0.006800 0.000950 0.001755 19.35661 15.03018 7.53990 -0.001347 -0.001285 0.000317 10.04342 10.40223 7.87115 -0.014725 -0.008401 -0.013849 12.59508 11.14897 6.14539 0.006731 0.004486 -0.003087 6.88108 10.45728 8.38392 0.014623 -0.011607 -0.001962 5.61954 8.72882 10.50908 0.003039 0.002402 -0.001388 6.30912 7.54011 7.77083 -0.007486 0.001576 -0.003848 17.68631 11.66997 5.79552 0.006712 -0.021946 -0.014044 18.81082 14.68937 5.78250 0.003290 0.003784 -0.002507 17.52050 9.17266 3.69416 -0.008793 -0.005319 -0.012016 16.58852 6.48525 4.69204 -0.021542 -0.043498 -0.044384 19.53329 7.10441 4.71814 -0.026616 0.010761 0.015568 10.43879 11.53723 9.01029 -0.037599 -0.011060 0.005873 8.39314 10.37115 7.76399 0.028541 0.005993 -0.004969 12.98408 11.84354 7.63079 -0.048276 -0.026740 -0.009077 12.99085 12.17801 4.90128 -0.040377 -0.006573 0.028746 16.17705 12.37771 5.70963 -0.014432 0.003315 -0.005886 17.71160 10.37846 4.78908 0.002703 0.020431 0.018611 17.16597 14.98609 5.60971 -0.004758 -0.007645 0.005213 19.64422 15.67666 4.73392 -0.011777 -0.003688 0.003909 6.29239 8.89412 8.89670 0.008025 0.024515 -0.008536 6.12673 7.96367 6.11428 0.018050 0.004319 -0.007467 4.10688 9.51034 10.81120 0.004208 0.012638 -0.003128 17.89535 7.61079 4.33814 0.034512 0.005914 0.013131 20.76429 8.02833 3.95178 -0.002768 -0.019260 -0.009692 15.86956 5.62241 3.38755 -0.014445 -0.000062 -0.013348 10.44375 10.21699 5.42594 0.007669 -0.000941 0.000252 10.27557 11.89925 5.95482 0.007989 -0.001685 -0.005451 11.33524 11.90284 8.86801 0.041290 0.014116 -0.003768 10.34972 7.92446 7.65118 -0.001294 0.009438 0.004750 10.13877 8.41890 9.34730 0.000054 0.001890 -0.009165 11.70099 8.67153 8.54152 -0.020485 0.001425 -0.000407 14.61417 9.73373 5.88064 0.004254 -0.010475 0.005242 13.24383 9.05740 4.98137 0.006729 -0.006188 0.005673 13.34536 8.83348 6.74430 -0.000488 -0.002520 0.001927 13.90300 12.14292 7.72369 0.049123 0.015936 0.011552 13.94854 12.24086 4.73135 0.056979 0.008479 0.004794 6.83173 11.34062 9.58788 -0.005005 0.008051 0.005814 6.01545 11.01895 7.30917 -0.014989 0.005546 -0.008220 5.41869 7.26742 10.72292 0.002462 -0.002610 -0.000163 6.56581 9.31204 11.49939 0.010453 0.005235 -0.000002 7.60690 6.80905 7.85831 0.008509 -0.003761 0.000449 5.18107 6.64845 8.17057 -0.003246 0.001884 -0.000558 6.93702 8.25705 5.57392 -0.008808 -0.004842 0.005781 5.28727 8.43233 5.78252 -0.003607 0.004476 -0.003497 4.08288 10.50245 11.03662 0.004901 -0.005469 -0.002461 3.26541 9.23395 10.30972 0.004456 0.000926 0.003667 19.98230 12.55219 5.51534 -0.005573 -0.002454 0.000696 18.95715 12.93590 4.13000 -0.005771 0.000012 -0.001926 16.24003 13.35909 5.63856 -0.009827 -0.009685 -0.002163 18.98157 10.50029 7.56138 -0.009950 0.005574 0.002963 17.23486 10.32143 7.82423 -0.006870 0.003468 0.002887 18.04486 11.84312 8.26267 -0.008070 0.004314 -0.000623 19.19888 16.08581 7.81250 -0.000217 -0.002955 0.001007 20.42443 14.80196 7.68037 -0.003892 -0.001805 -0.000084 18.78674 14.41901 8.25587 -0.000046 -0.000414 -0.000026 16.85409 15.90341 5.56576 -0.003455 0.005661 0.000007 20.18215 16.39012 5.10962 -0.002486 -0.002754 -0.000977 16.09022 9.13298 3.26349 0.003469 -0.000592 0.000114 18.39561 9.49421 2.53044 -0.002866 0.001599 0.001260 17.18511 5.46859 5.60928 0.006718 0.003486 0.000858 15.48304 7.24019 5.34151 0.002181 0.001995 0.004521 19.80993 7.22644 6.18138 0.001805 0.001726 -0.001224 19.64664 5.67589 4.29708 0.007144 -0.001092 -0.001923 21.16154 8.84440 4.40576 0.013733 0.022710 0.010822 20.85255 8.08707 2.94140 0.000844 0.004245 -0.012152 15.20280 6.08671 2.77405 0.023969 -0.015895 0.021410 16.39204 4.91250 2.87881 -0.006643 0.017702 0.009076 ----------------------------------------------------------------------------------- total drift: 0.010345 0.082460 0.023302 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.7185826107 eV energy without entropy= -383.7621814851 energy(sigma->0) = -383.73311557 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.671 1.493 0.013 2.177 2 0.672 1.503 0.017 2.192 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 0.956 0.332 1.954 8 0.673 0.960 0.316 1.949 9 0.673 0.965 0.275 1.914 10 0.679 0.981 0.236 1.896 11 0.680 0.981 0.236 1.897 12 0.664 0.956 0.334 1.953 13 0.672 0.959 0.317 1.948 14 0.671 0.965 0.279 1.915 15 0.678 0.983 0.237 1.898 16 0.679 0.979 0.239 1.896 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 2.941 0.011 4.198 21 1.243 2.945 0.010 4.198 22 1.230 2.990 0.004 4.224 23 1.241 2.955 0.010 4.205 24 1.245 2.944 0.010 4.200 25 0.976 2.188 0.006 3.169 26 0.962 2.240 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 3.217 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 0.162 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 0.158 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 0.153 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 0.161 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 1508476. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7998. 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): 312.198 User time (sec): 306.499 System time (sec): 5.698 Elapsed time (sec): 312.449 Maximum memory used (kb): 2895388. Average memory used (kb): N/A Minor page faults: 253320 Major page faults: 0 Voluntary context switches: 4773