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 07:59:30 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.211 0.528 0.319- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.263 0.397 0.271- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.133 0.456 0.220- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.651 0.639 0.493- 53 1.10 52 1.10 13 1.86 12 1.86 5 0.557 0.581 0.503- 55 1.10 56 1.10 57 1.10 12 1.85 6 0.599 0.776 0.493- 60 1.10 58 1.10 59 1.10 13 1.88 7 0.265 0.490 0.277- 17 1.65 18 1.65 2 1.87 1 1.88 8 0.164 0.536 0.238- 20 1.66 19 1.67 1 1.86 3 1.87 9 0.356 0.540 0.354- 42 1.48 43 1.49 18 1.65 25 1.75 10 0.443 0.474 0.349- 45 1.49 44 1.51 25 1.74 27 1.74 11 0.370 0.422 0.478- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.612 0.575 0.449- 22 1.65 21 1.66 5 1.85 4 1.86 13 0.647 0.725 0.448- 24 1.67 23 1.68 4 1.86 6 1.88 14 0.641 0.422 0.443- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.575 0.321 0.372- 65 1.49 66 1.49 30 1.73 28 1.76 16 0.570 0.366 0.567- 67 1.49 68 1.50 29 1.71 28 1.76 17 0.277 0.521 0.178- 33 0.98 7 1.65 18 0.304 0.512 0.348- 9 1.65 7 1.65 19 0.188 0.562 0.144- 40 0.98 8 1.67 20 0.129 0.597 0.266- 41 0.97 8 1.66 21 0.605 0.584 0.339- 54 0.98 12 1.66 22 0.631 0.500 0.470- 14 1.64 12 1.65 23 0.644 0.714 0.338- 61 0.97 13 1.68 24 0.695 0.768 0.464- 62 0.96 13 1.67 25 0.390 0.477 0.395- 10 1.74 9 1.75 11 1.76 26 0.341 0.460 0.564- 48 1.01 49 1.02 11 1.73 27 0.461 0.557 0.349- 51 1.02 50 1.02 10 1.74 28 0.595 0.370 0.460- 14 1.74 15 1.76 16 1.76 29 0.605 0.385 0.654- 70 1.02 69 1.02 16 1.71 30 0.610 0.258 0.334- 71 1.01 72 1.02 15 1.73 31 0.199 0.499 0.377- 1 1.10 32 0.219 0.579 0.342- 1 1.10 33 0.252 0.544 0.148- 17 0.98 34 0.257 0.374 0.336- 2 1.10 35 0.294 0.378 0.244- 2 1.10 36 0.236 0.380 0.226- 2 1.10 37 0.106 0.463 0.170- 3 1.10 38 0.117 0.439 0.283- 3 1.10 39 0.155 0.416 0.197- 3 1.10 40 0.170 0.586 0.101- 19 0.98 41 0.100 0.584 0.292- 20 0.97 42 0.372 0.560 0.264- 9 1.48 43 0.355 0.599 0.415- 9 1.49 44 0.469 0.425 0.405- 10 1.51 45 0.446 0.454 0.254- 10 1.49 46 0.339 0.373 0.437- 11 1.49 47 0.410 0.388 0.517- 11 1.49 48 0.310 0.477 0.552- 26 1.01 49 0.357 0.491 0.607- 26 1.02 50 0.489 0.567 0.312- 27 1.02 51 0.465 0.579 0.410- 27 1.02 52 0.646 0.640 0.566- 4 1.10 53 0.685 0.621 0.481- 4 1.10 54 0.619 0.624 0.315- 21 0.98 55 0.556 0.574 0.576- 5 1.10 56 0.538 0.540 0.472- 5 1.10 57 0.540 0.629 0.487- 5 1.10 58 0.599 0.826 0.464- 6 1.10 59 0.602 0.781 0.566- 6 1.10 60 0.567 0.752 0.478- 6 1.10 61 0.651 0.751 0.300- 23 0.97 62 0.695 0.802 0.509- 24 0.96 63 0.652 0.417 0.346- 14 1.50 64 0.680 0.401 0.498- 14 1.49 65 0.534 0.289 0.404- 15 1.49 66 0.567 0.363 0.292- 15 1.49 67 0.533 0.415 0.574- 16 1.49 68 0.553 0.296 0.578- 16 1.50 69 0.612 0.434 0.668- 29 1.02 70 0.633 0.356 0.667- 29 1.02 71 0.635 0.269 0.289- 30 1.01 72 0.619 0.219 0.374- 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) 0.210935090 0.527754260 0.318550950 0.262640940 0.397000480 0.270801550 0.132583730 0.456468470 0.220471560 0.651277940 0.639199220 0.493437770 0.556660540 0.581044910 0.503421900 0.599483000 0.775573700 0.492895340 0.264559640 0.490150860 0.276854930 0.164254350 0.536123930 0.237899580 0.355867370 0.540436790 0.353610420 0.443398960 0.474382090 0.349338250 0.370364570 0.422465390 0.478173270 0.611940330 0.575305920 0.448744440 0.647451300 0.725423580 0.448152120 0.640582760 0.421721050 0.442848870 0.575299510 0.320721670 0.371617690 0.570279720 0.366001260 0.567017110 0.276779170 0.521245830 0.177688780 0.304362860 0.511631300 0.347668540 0.188466190 0.562228840 0.143757270 0.128973850 0.596571780 0.266380220 0.605485840 0.583655660 0.339077480 0.631318370 0.500073690 0.470468140 0.643921660 0.713702050 0.337589430 0.694618200 0.767753270 0.464016310 0.390173210 0.476722170 0.394706280 0.340977310 0.460184800 0.563530900 0.461371170 0.557046620 0.349247500 0.594871010 0.370039060 0.460385300 0.605384520 0.384806980 0.653666330 0.610124260 0.257896640 0.333580080 0.199260570 0.499282580 0.377037490 0.219010720 0.578574840 0.342399610 0.251732260 0.543791310 0.147923530 0.257316310 0.373650230 0.336320150 0.294316830 0.377817320 0.244040270 0.235882870 0.380464810 0.225748310 0.106099970 0.463097420 0.170385920 0.116882550 0.439151000 0.282769430 0.154708090 0.416244250 0.196953920 0.169721750 0.585528330 0.100619280 0.100341970 0.583761760 0.291839390 0.372476540 0.560264260 0.264190490 0.354951410 0.598888860 0.414965720 0.469271100 0.424933210 0.404611310 0.446240530 0.453854190 0.254189150 0.339044760 0.373206170 0.437458630 0.410162400 0.388396840 0.516534790 0.309562460 0.476714970 0.551908650 0.356927810 0.491217910 0.607147660 0.489083180 0.567219260 0.311684520 0.464794220 0.578592570 0.410350780 0.646062870 0.639934070 0.566258900 0.685499810 0.621377150 0.481242460 0.619204800 0.624087170 0.314600680 0.556148850 0.573697110 0.575922690 0.538120820 0.539834670 0.472099450 0.540075430 0.628815920 0.487372770 0.598701910 0.826080280 0.463639300 0.601615150 0.781199970 0.565930120 0.567211480 0.751710530 0.478235830 0.650938460 0.751421840 0.299586300 0.695004930 0.801753790 0.509155470 0.651859610 0.416957650 0.345852170 0.679763580 0.401263580 0.497702190 0.533601660 0.288831940 0.404222240 0.567068910 0.363459380 0.291818990 0.532736370 0.414775880 0.574148380 0.553450260 0.296122550 0.578296320 0.611933550 0.433867340 0.668175640 0.632619770 0.356138320 0.667235790 0.634546960 0.268602060 0.289287910 0.619316890 0.219387310 0.374347310 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) 0.21093509 0.52775426 0.31855095 0.26264094 0.39700048 0.27080155 0.13258373 0.45646847 0.22047156 0.65127794 0.63919922 0.49343777 0.55666054 0.58104491 0.50342190 0.59948300 0.77557370 0.49289534 0.26455964 0.49015086 0.27685493 0.16425435 0.53612393 0.23789958 0.35586737 0.54043679 0.35361042 0.44339896 0.47438209 0.34933825 0.37036457 0.42246539 0.47817327 0.61194033 0.57530592 0.44874444 0.64745130 0.72542358 0.44815212 0.64058276 0.42172105 0.44284887 0.57529951 0.32072167 0.37161769 0.57027972 0.36600126 0.56701711 0.27677917 0.52124583 0.17768878 0.30436286 0.51163130 0.34766854 0.18846619 0.56222884 0.14375727 0.12897385 0.59657178 0.26638022 0.60548584 0.58365566 0.33907748 0.63131837 0.50007369 0.47046814 0.64392166 0.71370205 0.33758943 0.69461820 0.76775327 0.46401631 0.39017321 0.47672217 0.39470628 0.34097731 0.46018480 0.56353090 0.46137117 0.55704662 0.34924750 0.59487101 0.37003906 0.46038530 0.60538452 0.38480698 0.65366633 0.61012426 0.25789664 0.33358008 0.19926057 0.49928258 0.37703749 0.21901072 0.57857484 0.34239961 0.25173226 0.54379131 0.14792353 0.25731631 0.37365023 0.33632015 0.29431683 0.37781732 0.24404027 0.23588287 0.38046481 0.22574831 0.10609997 0.46309742 0.17038592 0.11688255 0.43915100 0.28276943 0.15470809 0.41624425 0.19695392 0.16972175 0.58552833 0.10061928 0.10034197 0.58376176 0.29183939 0.37247654 0.56026426 0.26419049 0.35495141 0.59888886 0.41496572 0.46927110 0.42493321 0.40461131 0.44624053 0.45385419 0.25418915 0.33904476 0.37320617 0.43745863 0.41016240 0.38839684 0.51653479 0.30956246 0.47671497 0.55190865 0.35692781 0.49121791 0.60714766 0.48908318 0.56721926 0.31168452 0.46479422 0.57859257 0.41035078 0.64606287 0.63993407 0.56625890 0.68549981 0.62137715 0.48124246 0.61920480 0.62408717 0.31460068 0.55614885 0.57369711 0.57592269 0.53812082 0.53983467 0.47209945 0.54007543 0.62881592 0.48737277 0.59870191 0.82608028 0.46363930 0.60161515 0.78119997 0.56593012 0.56721148 0.75171053 0.47823583 0.65093846 0.75142184 0.29958630 0.69500493 0.80175379 0.50915547 0.65185961 0.41695765 0.34585217 0.67976358 0.40126358 0.49770219 0.53360166 0.28883194 0.40422224 0.56706891 0.36345938 0.29181899 0.53273637 0.41477588 0.57414838 0.55345026 0.29612255 0.57829632 0.61193355 0.43386734 0.66817564 0.63261977 0.35613832 0.66723579 0.63454696 0.26860206 0.28928791 0.61931689 0.21938731 0.37434731 position of ions in cartesian coordinates (Angst): 6.32805270 10.55508520 4.77826425 7.87922820 7.94000960 4.06202325 3.97751190 9.12936940 3.30707340 19.53833820 12.78398440 7.40156655 16.69981620 11.62089820 7.55132850 17.98449000 15.51147400 7.39343010 7.93678920 9.80301720 4.15282395 4.92763050 10.72247860 3.56849370 10.67602110 10.80873580 5.30415630 13.30196880 9.48764180 5.24007375 11.11093710 8.44930780 7.17259905 18.35820990 11.50611840 6.73116660 19.42353900 14.50847160 6.72228180 19.21748280 8.43442100 6.64273305 17.25898530 6.41443340 5.57426535 17.10839160 7.32002520 8.50525665 8.30337510 10.42491660 2.66533170 9.13088580 10.23262600 5.21502810 5.65398570 11.24457680 2.15635905 3.86921550 11.93143560 3.99570330 18.16457520 11.67311320 5.08616220 18.93955110 10.00147380 7.05702210 19.31764980 14.27404100 5.06384145 20.83854600 15.35506540 6.96024465 11.70519630 9.53444340 5.92059420 10.22931930 9.20369600 8.45296350 13.84113510 11.14093240 5.23871250 17.84613030 7.40078120 6.90577950 18.16153560 7.69613960 9.80499495 18.30372780 5.15793280 5.00370120 5.97781710 9.98565160 5.65556235 6.57032160 11.57149680 5.13599415 7.55196780 10.87582620 2.21885295 7.71948930 7.47300460 5.04480225 8.82950490 7.55634640 3.66060405 7.07648610 7.60929620 3.38622465 3.18299910 9.26194840 2.55578880 3.50647650 8.78302000 4.24154145 4.64124270 8.32488500 2.95430880 5.09165250 11.71056660 1.50928920 3.01025910 11.67523520 4.37759085 11.17429620 11.20528520 3.96285735 10.64854230 11.97777720 6.22448580 14.07813300 8.49866420 6.06916965 13.38721590 9.07708380 3.81283725 10.17134280 7.46412340 6.56187945 12.30487200 7.76793680 7.74802185 9.28687380 9.53429940 8.27862975 10.70783430 9.82435820 9.10721490 14.67249540 11.34438520 4.67526780 13.94382660 11.57185140 6.15526170 19.38188610 12.79868140 8.49388350 20.56499430 12.42754300 7.21863690 18.57614400 12.48174340 4.71901020 16.68446550 11.47394220 8.63884035 16.14362460 10.79669340 7.08149175 16.20226290 12.57631840 7.31059155 17.96105730 16.52160560 6.95458950 18.04845450 15.62399940 8.48895180 17.01634440 15.03421060 7.17353745 19.52815380 15.02843680 4.49379450 20.85014790 16.03507580 7.63733205 19.55578830 8.33915300 5.18778255 20.39290740 8.02527160 7.46553285 16.00804980 5.77663880 6.06333360 17.01206730 7.26918760 4.37728485 15.98209110 8.29551760 8.61222570 16.60350780 5.92245100 8.67444480 18.35800650 8.67734680 10.02263460 18.97859310 7.12276640 10.00853685 19.03640880 5.37204120 4.33931865 18.57950670 4.38774620 5.61520965 -------------------------------------------------------------------------------------------------------- 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 563010. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7978. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2381 Maximum index for augmentation-charges 1417 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1448150E+04 (-0.4420618E+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 = 14385.13574654 -Hartree energ DENC = -19903.32426256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.88779831 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00936660 eigenvalues EBANDS = -1103.40813799 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.15046309 eV energy without entropy = 1448.14109649 energy(sigma->0) = 1448.14734089 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1220587E+04 (-0.1144164E+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 = 14385.13574654 -Hartree energ DENC = -19903.32426256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.88779831 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04416732 eigenvalues EBANDS = -2324.03020648 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 227.56319532 eV energy without entropy = 227.51902801 energy(sigma->0) = 227.54847289 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5925616E+03 (-0.5892309E+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 = 14385.13574654 -Hartree energ DENC = -19903.32426256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.88779831 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03689191 eigenvalues EBANDS = -2916.58452504 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.99839865 eV energy without entropy = -365.03529056 energy(sigma->0) = -365.01069595 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6835160E+02 (-0.6810910E+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 = 14385.13574654 -Hartree energ DENC = -19903.32426256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.88779831 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03831378 eigenvalues EBANDS = -2984.93754375 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.34999549 eV energy without entropy = -433.38830926 energy(sigma->0) = -433.36276675 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1527509E+01 (-0.1524989E+01) number of electron 184.0000001 magnetization augmentation part 8.2803094 magnetization Broyden mixing: rms(total) = 0.42622E+01 rms(broyden)= 0.42597E+01 rms(prec ) = 0.44223E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14385.13574654 -Hartree energ DENC = -19903.32426256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.88779831 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03872388 eigenvalues EBANDS = -2986.46546294 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.87750457 eV energy without entropy = -434.91622846 energy(sigma->0) = -434.89041254 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4589125E+02 (-0.1485464E+02) number of electron 184.0000000 magnetization augmentation part 6.3796463 magnetization Broyden mixing: rms(total) = 0.20784E+01 rms(broyden)= 0.20776E+01 rms(prec ) = 0.21167E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1501 1.1501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14385.13574654 -Hartree energ DENC = -20331.92920233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.17689517 PAW double counting = 10128.46507081 -9982.97270399 entropy T*S EENTRO = 0.03964768 eigenvalues EBANDS = -2532.14341680 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.98625732 eV energy without entropy = -389.02590500 energy(sigma->0) = -388.99947321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3463157E+01 (-0.1315818E+01) number of electron 184.0000000 magnetization augmentation part 6.0929337 magnetization Broyden mixing: rms(total) = 0.10386E+01 rms(broyden)= 0.10383E+01 rms(prec ) = 0.10636E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2904 1.2904 1.2904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14385.13574654 -Hartree energ DENC = -20474.23832492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.35004312 PAW double counting = 15015.32716989 -14870.54777360 entropy T*S EENTRO = 0.01659203 eigenvalues EBANDS = -2393.80825858 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.52309992 eV energy without entropy = -385.53969195 energy(sigma->0) = -385.52863060 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1488019E+01 (-0.1804135E+00) number of electron 183.9999999 magnetization augmentation part 6.1852818 magnetization Broyden mixing: rms(total) = 0.42387E+00 rms(broyden)= 0.42382E+00 rms(prec ) = 0.44309E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4765 2.2815 1.0740 1.0740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14385.13574654 -Hartree energ DENC = -20548.27151004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.37320385 PAW double counting = 17253.40580275 -17108.84074471 entropy T*S EENTRO = 0.04570807 eigenvalues EBANDS = -2322.12499340 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.03508135 eV energy without entropy = -384.08078941 energy(sigma->0) = -384.05031737 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5396152E+00 (-0.9813339E-01) number of electron 184.0000000 magnetization augmentation part 6.1612522 magnetization Broyden mixing: rms(total) = 0.10083E+00 rms(broyden)= 0.10072E+00 rms(prec ) = 0.12075E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3340 2.3161 1.0290 1.0290 0.9620 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14385.13574654 -Hartree energ DENC = -20632.07418088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.53420740 PAW double counting = 18930.50149923 -18786.23507932 entropy T*S EENTRO = 0.02847230 eigenvalues EBANDS = -2241.62783706 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49546618 eV energy without entropy = -383.52393848 energy(sigma->0) = -383.50495695 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5977806E-01 (-0.1131654E-01) number of electron 184.0000000 magnetization augmentation part 6.1487433 magnetization Broyden mixing: rms(total) = 0.86357E-01 rms(broyden)= 0.86294E-01 rms(prec ) = 0.10379E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2478 2.2994 1.1914 0.9323 0.9079 0.9079 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14385.13574654 -Hartree energ DENC = -20651.16007750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.05890052 PAW double counting = 19005.74313974 -18861.45059766 entropy T*S EENTRO = 0.04116155 eigenvalues EBANDS = -2223.04566692 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43568813 eV energy without entropy = -383.47684968 energy(sigma->0) = -383.44940864 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.2573790E-01 (-0.1427974E-01) number of electron 183.9999999 magnetization augmentation part 6.1470991 magnetization Broyden mixing: rms(total) = 0.77266E-01 rms(broyden)= 0.77109E-01 rms(prec ) = 0.92056E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2149 2.1722 1.6877 1.0968 1.0968 0.7779 0.4580 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14385.13574654 -Hartree energ DENC = -20661.69786405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.23252176 PAW double counting = 19005.31484162 -18860.97827821 entropy T*S EENTRO = 0.04382627 eigenvalues EBANDS = -2212.70244975 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40995022 eV energy without entropy = -383.45377649 energy(sigma->0) = -383.42455898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2293702E-01 (-0.4956548E-02) number of electron 183.9999999 magnetization augmentation part 6.1467670 magnetization Broyden mixing: rms(total) = 0.74017E-01 rms(broyden)= 0.73942E-01 rms(prec ) = 0.87560E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1702 2.0910 2.0910 1.0768 1.0768 0.6943 0.6943 0.4675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14385.13574654 -Hartree energ DENC = -20677.28436621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.47841874 PAW double counting = 18988.31148736 -18843.91709664 entropy T*S EENTRO = 0.04533688 eigenvalues EBANDS = -2197.39824546 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38701320 eV energy without entropy = -383.43235009 energy(sigma->0) = -383.40212550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.8694454E-02 (-0.1496145E-01) number of electron 184.0000000 magnetization augmentation part 6.1469685 magnetization Broyden mixing: rms(total) = 0.47539E-01 rms(broyden)= 0.47231E-01 rms(prec ) = 0.60473E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2201 2.5043 2.5043 1.1124 1.1124 0.9578 0.5486 0.5486 0.4722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14385.13574654 -Hartree energ DENC = -20686.20647543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.63356139 PAW double counting = 18983.57649530 -18839.16665697 entropy T*S EENTRO = 0.04601672 eigenvalues EBANDS = -2188.63871190 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37831875 eV energy without entropy = -383.42433547 energy(sigma->0) = -383.39365765 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1173273E-01 (-0.1596097E-02) number of electron 183.9999999 magnetization augmentation part 6.1429405 magnetization Broyden mixing: rms(total) = 0.38492E-01 rms(broyden)= 0.38330E-01 rms(prec ) = 0.47178E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2216 2.6677 2.6677 1.1065 1.1065 0.9310 0.9310 0.6388 0.4725 0.4725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14385.13574654 -Hartree energ DENC = -20703.96366714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.92766085 PAW double counting = 18981.71447975 -18837.26919490 entropy T*S EENTRO = 0.04697494 eigenvalues EBANDS = -2171.20029166 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36658602 eV energy without entropy = -383.41356096 energy(sigma->0) = -383.38224433 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2178625E-02 (-0.2166932E-02) number of electron 184.0000000 magnetization augmentation part 6.1415221 magnetization Broyden mixing: rms(total) = 0.17034E-01 rms(broyden)= 0.16948E-01 rms(prec ) = 0.24569E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2460 3.1591 2.5668 1.1927 1.1927 0.9661 0.9661 0.8938 0.5367 0.5367 0.4492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14385.13574654 -Hartree energ DENC = -20714.86146420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06313794 PAW double counting = 18966.51042917 -18822.05452258 entropy T*S EENTRO = 0.04847712 eigenvalues EBANDS = -2160.45227424 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36876464 eV energy without entropy = -383.41724176 energy(sigma->0) = -383.38492368 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.7879113E-02 (-0.5710146E-03) number of electron 183.9999999 magnetization augmentation part 6.1406286 magnetization Broyden mixing: rms(total) = 0.14375E-01 rms(broyden)= 0.14335E-01 rms(prec ) = 0.19356E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2671 3.3892 2.5879 1.3940 1.3940 0.9007 0.9007 0.9366 0.9366 0.5311 0.5311 0.4363 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14385.13574654 -Hartree energ DENC = -20724.41240597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13736808 PAW double counting = 18941.59341178 -18797.12569069 entropy T*S EENTRO = 0.05143571 eigenvalues EBANDS = -2150.99821481 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37664376 eV energy without entropy = -383.42807947 energy(sigma->0) = -383.39378899 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.1057157E-01 (-0.6774931E-03) number of electron 183.9999999 magnetization augmentation part 6.1402002 magnetization Broyden mixing: rms(total) = 0.21182E-01 rms(broyden)= 0.21141E-01 rms(prec ) = 0.23553E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2731 4.0391 2.5431 1.8643 1.2025 0.9940 0.9940 1.0176 0.5489 0.5489 0.5396 0.4927 0.4927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14385.13574654 -Hartree energ DENC = -20731.36614844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17886249 PAW double counting = 18930.25535203 -18785.78557379 entropy T*S EENTRO = 0.04970515 eigenvalues EBANDS = -2144.09686491 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38721533 eV energy without entropy = -383.43692048 energy(sigma->0) = -383.40378371 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2505652E-02 (-0.2328410E-03) number of electron 183.9999999 magnetization augmentation part 6.1407339 magnetization Broyden mixing: rms(total) = 0.17187E-01 rms(broyden)= 0.17183E-01 rms(prec ) = 0.19028E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2883 4.4183 2.5303 2.0853 1.1499 1.1499 0.9773 0.9107 0.9107 0.5917 0.5917 0.5028 0.5028 0.4271 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14385.13574654 -Hartree energ DENC = -20734.93667756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20475940 PAW double counting = 18925.72462420 -18781.25104128 entropy T*S EENTRO = 0.04994223 eigenvalues EBANDS = -2140.55878010 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38972098 eV energy without entropy = -383.43966321 energy(sigma->0) = -383.40636839 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4315477E-02 (-0.1174090E-03) number of electron 183.9999999 magnetization augmentation part 6.1405311 magnetization Broyden mixing: rms(total) = 0.14210E-01 rms(broyden)= 0.14191E-01 rms(prec ) = 0.15842E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3652 5.1506 2.6408 2.3739 1.0703 1.0703 1.1543 1.0470 1.0470 0.7111 0.7111 0.6503 0.5259 0.5259 0.4341 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14385.13574654 -Hartree energ DENC = -20737.13623051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21949330 PAW double counting = 18927.21563836 -18782.74269696 entropy T*S EENTRO = 0.05058294 eigenvalues EBANDS = -2138.37827574 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39403646 eV energy without entropy = -383.44461940 energy(sigma->0) = -383.41089744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7661955E-02 (-0.1169170E-03) number of electron 183.9999999 magnetization augmentation part 6.1401949 magnetization Broyden mixing: rms(total) = 0.86656E-02 rms(broyden)= 0.86422E-02 rms(prec ) = 0.99609E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3732 5.5169 2.5411 2.4554 1.2426 1.2426 1.0236 1.0236 1.0740 1.0740 0.6157 0.6157 0.6939 0.5235 0.5235 0.4317 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14385.13574654 -Hartree energ DENC = -20739.79473297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22388863 PAW double counting = 18931.14911578 -18786.67592024 entropy T*S EENTRO = 0.05004953 eigenvalues EBANDS = -2135.73155127 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40169841 eV energy without entropy = -383.45174794 energy(sigma->0) = -383.41838159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4580969E-02 (-0.4677355E-04) number of electron 183.9999999 magnetization augmentation part 6.1402627 magnetization Broyden mixing: rms(total) = 0.34789E-02 rms(broyden)= 0.34444E-02 rms(prec ) = 0.44519E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4238 6.0997 2.8380 2.4715 1.4601 1.2689 1.2689 1.0787 1.0787 0.8541 0.8541 0.6395 0.6395 0.7483 0.5240 0.5240 0.4322 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14385.13574654 -Hartree energ DENC = -20740.75810154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22333261 PAW double counting = 18934.79847547 -18790.32461543 entropy T*S EENTRO = 0.05074454 eigenvalues EBANDS = -2134.77356718 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40627938 eV energy without entropy = -383.45702392 energy(sigma->0) = -383.42319423 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.6264612E-02 (-0.4657142E-04) number of electron 183.9999999 magnetization augmentation part 6.1401919 magnetization Broyden mixing: rms(total) = 0.47730E-02 rms(broyden)= 0.47649E-02 rms(prec ) = 0.53443E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4894 6.5748 3.2327 2.3750 2.3750 1.1668 1.1668 1.1504 1.0631 1.0631 0.8628 0.8628 0.6126 0.6126 0.7203 0.5248 0.5248 0.4325 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14385.13574654 -Hartree energ DENC = -20741.97266339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21773376 PAW double counting = 18939.65780834 -18795.18382066 entropy T*S EENTRO = 0.05080589 eigenvalues EBANDS = -2133.55986007 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41254399 eV energy without entropy = -383.46334988 energy(sigma->0) = -383.42947929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3380059E-02 (-0.2007203E-04) number of electron 183.9999999 magnetization augmentation part 6.1400342 magnetization Broyden mixing: rms(total) = 0.30517E-02 rms(broyden)= 0.30506E-02 rms(prec ) = 0.33849E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5598 7.2466 3.8206 2.4419 2.4419 1.2367 1.2367 1.2002 1.2002 1.0659 1.0659 0.8207 0.8207 0.7515 0.6220 0.6220 0.5249 0.5249 0.4324 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14385.13574654 -Hartree energ DENC = -20742.52462385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21336007 PAW double counting = 18940.92123754 -18796.44673306 entropy T*S EENTRO = 0.05074699 eigenvalues EBANDS = -2133.00736387 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41592405 eV energy without entropy = -383.46667104 energy(sigma->0) = -383.43283971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1997370E-02 (-0.1227442E-04) number of electron 183.9999999 magnetization augmentation part 6.1399986 magnetization Broyden mixing: rms(total) = 0.16297E-02 rms(broyden)= 0.16232E-02 rms(prec ) = 0.18881E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5544 7.4305 3.9721 2.3261 2.3261 1.5173 1.3430 1.3430 1.1265 1.1265 0.9161 0.9161 0.9607 0.6206 0.6206 0.7528 0.7528 0.5247 0.5247 0.4324 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14385.13574654 -Hartree energ DENC = -20742.80222537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20934290 PAW double counting = 18940.20143397 -18795.72687380 entropy T*S EENTRO = 0.05057601 eigenvalues EBANDS = -2132.72762727 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41792142 eV energy without entropy = -383.46849743 energy(sigma->0) = -383.43478009 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.4806311E-03 (-0.2238434E-05) number of electron 183.9999999 magnetization augmentation part 6.1399692 magnetization Broyden mixing: rms(total) = 0.12659E-02 rms(broyden)= 0.12634E-02 rms(prec ) = 0.14249E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5588 7.6368 3.9849 2.3421 2.3421 1.5147 1.5147 1.3290 1.3290 1.0294 1.0294 1.0436 1.0436 0.7886 0.7886 0.6220 0.6220 0.7341 0.5249 0.5249 0.4324 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14385.13574654 -Hartree energ DENC = -20742.88295374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20891670 PAW double counting = 18939.97572222 -18795.50128607 entropy T*S EENTRO = 0.05051171 eigenvalues EBANDS = -2132.64676502 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41840205 eV energy without entropy = -383.46891376 energy(sigma->0) = -383.43523929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.5089860E-03 (-0.1542817E-05) number of electron 183.9999999 magnetization augmentation part 6.1400180 magnetization Broyden mixing: rms(total) = 0.78406E-03 rms(broyden)= 0.78321E-03 rms(prec ) = 0.90664E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6374 8.1330 4.5839 2.6455 2.6455 1.8067 1.8067 1.3011 1.3011 0.9826 0.9826 1.0694 1.0694 0.6215 0.6215 0.9521 0.8075 0.8075 0.7653 0.5248 0.5248 0.4324 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14385.13574654 -Hartree energ DENC = -20742.91358609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20726912 PAW double counting = 18939.12858348 -18794.65393924 entropy T*S EENTRO = 0.05052649 eigenvalues EBANDS = -2132.61521694 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41891104 eV energy without entropy = -383.46943753 energy(sigma->0) = -383.43575320 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.4685121E-03 (-0.2215884E-05) number of electron 183.9999999 magnetization augmentation part 6.1400244 magnetization Broyden mixing: rms(total) = 0.74164E-03 rms(broyden)= 0.73805E-03 rms(prec ) = 0.83493E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6334 8.2550 4.7588 2.6474 2.6474 1.5604 1.5604 1.6438 1.6438 1.0556 1.0556 1.0994 1.0994 0.6216 0.6216 0.8647 0.8647 0.9236 0.7646 0.7646 0.5248 0.5248 0.4324 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14385.13574654 -Hartree energ DENC = -20742.95774261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20660270 PAW double counting = 18939.03636459 -18794.56168844 entropy T*S EENTRO = 0.05056423 eigenvalues EBANDS = -2132.57093216 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41937955 eV energy without entropy = -383.46994378 energy(sigma->0) = -383.43623429 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1147132E-03 (-0.3573824E-06) number of electron 183.9999999 magnetization augmentation part 6.1400128 magnetization Broyden mixing: rms(total) = 0.38009E-03 rms(broyden)= 0.37956E-03 rms(prec ) = 0.43245E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6897 8.3979 5.2358 2.9085 2.9085 1.9661 1.8275 1.8275 1.3598 1.1595 1.1595 1.0630 1.0630 0.6215 0.6215 0.9582 0.9582 0.5248 0.5248 0.4324 0.8961 0.8961 0.7761 0.7761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14385.13574654 -Hartree energ DENC = -20742.97931463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20685363 PAW double counting = 18939.16017096 -18794.68562072 entropy T*S EENTRO = 0.05058192 eigenvalues EBANDS = -2132.54961757 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41949426 eV energy without entropy = -383.47007618 energy(sigma->0) = -383.43635490 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1310374E-03 (-0.6479777E-06) number of electron 183.9999999 magnetization augmentation part 6.1399915 magnetization Broyden mixing: rms(total) = 0.36851E-03 rms(broyden)= 0.36678E-03 rms(prec ) = 0.41756E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6732 8.4461 5.5775 2.9664 2.5184 2.0842 2.0842 1.5991 1.5991 1.1292 1.1292 1.1048 1.1048 1.0309 0.9451 0.9451 0.6216 0.6216 0.4324 0.5248 0.5248 0.8265 0.8265 0.7570 0.7570 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14385.13574654 -Hartree energ DENC = -20742.99956053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20702772 PAW double counting = 18939.16696445 -18794.69249545 entropy T*S EENTRO = 0.05059800 eigenvalues EBANDS = -2132.52961164 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41962530 eV energy without entropy = -383.47022330 energy(sigma->0) = -383.43649130 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1130154E-04 (-0.8772706E-07) number of electron 183.9999999 magnetization augmentation part 6.1399828 magnetization Broyden mixing: rms(total) = 0.19434E-03 rms(broyden)= 0.19422E-03 rms(prec ) = 0.22295E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6911 8.5145 5.7916 2.9429 2.4414 2.4414 2.4240 1.6296 1.6296 1.2231 1.2231 1.1423 1.0966 1.0966 0.9658 0.9658 0.6216 0.6216 0.4324 0.5248 0.5248 0.8426 0.8426 0.7948 0.7722 0.7722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14385.13574654 -Hartree energ DENC = -20742.99970515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20692524 PAW double counting = 18939.23744916 -18794.76296422 entropy T*S EENTRO = 0.05058654 eigenvalues EBANDS = -2132.52938030 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41963660 eV energy without entropy = -383.47022314 energy(sigma->0) = -383.43649878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3192841E-04 (-0.1092759E-06) number of electron 183.9999999 magnetization augmentation part 6.1400012 magnetization Broyden mixing: rms(total) = 0.97377E-04 rms(broyden)= 0.96387E-04 rms(prec ) = 0.11471E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6769 8.6533 6.0675 3.4354 2.4860 2.1144 1.7112 1.7112 1.4614 1.4614 1.2683 1.2683 1.0710 1.0710 0.9744 0.9744 0.6216 0.6216 0.4324 0.5248 0.5248 0.9757 0.9757 0.8389 0.8389 0.7577 0.7577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14385.13574654 -Hartree energ DENC = -20743.00280576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20677228 PAW double counting = 18939.21406414 -18794.73953624 entropy T*S EENTRO = 0.05057030 eigenvalues EBANDS = -2132.52618538 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41966853 eV energy without entropy = -383.47023883 energy(sigma->0) = -383.43652530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1352428E-04 (-0.4585509E-07) number of electron 183.9999999 magnetization augmentation part 6.1399974 magnetization Broyden mixing: rms(total) = 0.89635E-04 rms(broyden)= 0.89526E-04 rms(prec ) = 0.10127E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6691 8.6584 6.1722 3.5113 2.5570 1.9602 1.9602 1.9305 1.3244 1.3244 1.3279 1.3279 1.3766 0.9636 0.9636 1.0028 1.0028 0.6216 0.6216 0.4324 0.5248 0.5248 0.9175 0.9175 0.8228 0.8228 0.7477 0.7477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14385.13574654 -Hartree energ DENC = -20743.00980818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20687379 PAW double counting = 18939.16167000 -18794.68715728 entropy T*S EENTRO = 0.05057055 eigenvalues EBANDS = -2132.51928307 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41968206 eV energy without entropy = -383.47025261 energy(sigma->0) = -383.43653891 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.9636678E-05 (-0.2531847E-07) number of electron 183.9999999 magnetization augmentation part 6.1399974 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14385.13574654 -Hartree energ DENC = -20743.01299776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20690255 PAW double counting = 18939.15781049 -18794.68330490 entropy T*S EENTRO = 0.05057390 eigenvalues EBANDS = -2132.51612812 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41969169 eV energy without entropy = -383.47026560 energy(sigma->0) = -383.43654966 -------------------------------------------------------------------------------------------------------- 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 -57.5445 2 -57.3972 3 -57.9462 4 -57.6559 5 -57.5415 6 -58.0489 7 -93.0309 8 -93.4775 9 -93.0115 10 -92.7535 11 -92.7969 12 -93.1539 13 -93.6012 14 -93.1604 15 -92.8545 16 -92.8105 17 -79.3404 18 -79.6632 19 -80.4325 20 -80.2326 21 -79.5341 22 -79.8317 23 -80.4921 24 -80.2904 25 -71.9700 26 -72.2608 27 -72.1658 28 -71.9757 29 -72.1943 30 -72.3630 31 -41.6846 32 -41.5854 33 -43.3587 34 -41.1969 35 -41.1549 36 -41.2606 37 -41.7432 38 -41.7772 39 -41.7057 40 -44.6921 41 -44.6208 42 -39.7049 43 -39.7705 44 -39.6485 45 -39.7989 46 -39.7088 47 -39.8295 48 -42.9836 49 -42.9288 50 -42.7489 51 -42.8714 52 -41.8182 53 -41.7253 54 -43.5894 55 -41.4228 56 -41.3555 57 -41.4313 58 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-5.8616 2.00006 89 -5.4392 2.06476 90 -5.4276 2.05707 91 -5.3794 1.97795 92 -5.3548 1.90015 93 -0.8241 -0.00000 94 -0.7645 -0.00000 95 -0.3865 -0.00000 96 -0.3243 -0.00000 97 -0.2070 -0.00000 98 -0.0993 -0.00000 99 -0.0536 -0.00000 100 -0.0258 -0.00000 101 0.1539 0.00000 102 0.2424 0.00000 103 0.2689 0.00000 104 0.3324 0.00000 105 0.3886 0.00000 106 0.3982 0.00000 107 0.5164 0.00000 108 0.5232 0.00000 109 0.5474 0.00000 110 0.6125 0.00000 111 0.6329 0.00000 112 0.6680 0.00000 113 0.6824 0.00000 114 0.7032 0.00000 115 0.7552 0.00000 116 0.7816 0.00000 117 0.8029 0.00000 118 0.8207 0.00000 119 0.8403 0.00000 120 0.8583 0.00000 121 0.9046 0.00000 122 0.9210 0.00000 123 0.9459 0.00000 124 1.0487 0.00000 125 1.0715 0.00000 126 1.0820 0.00000 127 1.0892 0.00000 128 1.1138 0.00000 129 1.1547 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.178 13.534 0.001 0.003 -0.001 -0.004 -0.010 0.003 13.534 17.995 0.002 0.004 -0.001 -0.005 -0.013 0.004 0.001 0.002 -4.314 0.001 -0.003 8.442 -0.003 0.005 0.003 0.004 0.001 -4.311 0.001 -0.003 8.437 -0.002 -0.001 -0.001 -0.003 0.001 -4.308 0.005 -0.002 8.430 -0.004 -0.005 8.442 -0.003 0.005 -18.654 0.005 -0.010 -0.010 -0.013 -0.003 8.437 -0.002 0.005 -18.644 0.003 0.003 0.004 0.005 -0.002 8.430 -0.010 0.003 -18.631 total augmentation occupancy for first ion, spin component: 1 7.278 -3.088 0.099 0.199 -0.037 0.015 0.031 -0.006 -3.088 1.338 -0.075 -0.157 0.035 -0.008 -0.017 0.004 0.099 -0.075 1.592 -0.001 -0.005 0.138 -0.003 0.006 0.199 -0.157 -0.001 1.588 0.003 -0.003 0.131 -0.002 -0.037 0.035 -0.005 0.003 1.606 0.006 -0.002 0.125 0.015 -0.008 0.138 -0.003 0.006 0.012 -0.000 0.001 0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.006 -0.002 0.125 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4934.24718 3999.58578 5451.29025 629.97154 -455.51688 1304.15823 Hartree 6919.68596 6126.13036 7697.20280 542.86933 -389.67227 1271.20673 E(xc) -723.82010 -724.10027 -723.94415 0.21481 -0.30612 -0.13533 Local -13843.58429-12115.19080-15117.98527 -1167.63623 825.10071 -2579.64777 n-local -65.11100 -62.27022 -63.84766 -0.37562 0.32871 -1.75415 augment 10.88387 10.15779 10.00443 -0.30189 1.39259 0.00365 Kinetic 2745.79500 2741.66217 2722.67035 -3.88470 18.95140 6.49782 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.1406227 -11.2624619 -11.8465004 0.8572255 0.2781479 0.3291773 in kB -1.6272109 -2.0049401 -2.1089105 0.1526030 0.0495158 0.0586000 external PRESSURE = -1.9136872 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 ----------------------------------------------------------------------------------------------- 0.974E+02 -.320E+02 -.107E+03 -.963E+02 0.306E+02 0.103E+03 -.111E+01 0.132E+01 0.327E+01 0.289E-04 -.392E-05 0.108E-03 0.569E+02 0.183E+03 0.255E+02 -.565E+02 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-.284E+02 -.573E+02 -.548E+02 0.296E+02 0.637E+02 0.563E+02 -.128E+01 -.672E+01 -.158E+01 -.468E-04 -.132E-03 -.335E-04 -.762E+02 0.567E+02 -.452E+02 0.819E+02 -.607E+02 0.467E+02 -.568E+01 0.405E+01 -.152E+01 -.138E-03 0.104E-03 -.532E-04 -.705E+02 0.119E+02 0.653E+02 0.759E+02 -.103E+02 -.704E+02 -.523E+01 -.152E+01 0.489E+01 0.979E-04 0.554E-04 -.624E-04 -.342E+02 0.837E+02 -.321E+02 0.360E+02 -.889E+02 0.362E+02 -.184E+01 0.540E+01 -.420E+01 0.293E-04 -.622E-04 0.859E-04 ----------------------------------------------------------------------------------------------- 0.338E+02 -.557E+02 -.326E+02 0.171E-12 -.355E-12 0.213E-13 -.338E+02 0.556E+02 0.326E+02 0.499E-03 0.801E-03 -.103E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.32805 10.55509 4.77826 0.007255 -0.018518 -0.017819 7.87923 7.94001 4.06202 0.007425 -0.013267 0.008388 3.97751 9.12937 3.30707 -0.010068 -0.004856 -0.014070 19.53834 12.78398 7.40157 0.070981 0.027499 0.048117 16.69982 11.62090 7.55133 -0.183213 0.017480 -0.216602 17.98449 15.51147 7.39343 -0.007278 -0.038065 0.003149 7.93679 9.80302 4.15282 0.062906 0.014410 0.030014 4.92763 10.72248 3.56849 0.004022 -0.141809 0.074682 10.67602 10.80874 5.30416 -0.059469 -0.116885 -0.074215 13.30197 9.48764 5.24007 0.185269 0.114756 0.218476 11.11094 8.44931 7.17260 -0.030592 0.027735 -0.099953 18.35821 11.50612 6.73117 -0.045044 -0.003574 -0.223647 19.42354 14.50847 6.72228 0.018230 0.051405 -0.043412 19.21748 8.43442 6.64273 0.047809 0.038813 -0.051192 17.25899 6.41443 5.57427 0.067864 0.062531 -0.063661 17.10839 7.32003 8.50526 -0.089894 -0.110415 -0.074070 8.30338 10.42492 2.66533 -0.092201 0.098902 -0.068631 9.13089 10.23263 5.21503 -0.033100 0.013657 -0.008625 5.65399 11.24458 2.15636 -0.131972 0.177540 -0.261056 3.86922 11.93144 3.99570 -0.335155 0.050043 0.115693 18.16458 11.67311 5.08616 0.025625 -0.093661 0.248221 18.93955 10.00147 7.05702 0.051049 -0.054765 0.012466 19.31765 14.27404 5.06384 -0.031396 -0.030831 0.138165 20.83855 15.35507 6.96024 0.003975 -0.293991 -0.341198 11.70520 9.53444 5.92059 -0.141859 -0.050449 0.029312 10.22932 9.20370 8.45296 0.276207 0.014301 0.062500 13.84114 11.14093 5.23871 0.287553 -0.230163 -0.077901 17.84613 7.40078 6.90578 0.006173 0.006379 -0.026085 18.16154 7.69614 9.80499 0.205065 0.308994 0.187294 18.30373 5.15793 5.00370 -0.152650 -0.136626 0.296143 5.97782 9.98565 5.65556 -0.001705 0.004435 0.026784 6.57032 11.57150 5.13599 -0.003609 -0.000614 0.004788 7.55197 10.87583 2.21885 0.108966 -0.103321 0.085455 7.71949 7.47300 5.04480 -0.009750 0.012192 0.017451 8.82950 7.55635 3.66060 -0.001344 0.001328 -0.007697 7.07649 7.60930 3.38622 -0.011476 -0.029371 -0.011209 3.18300 9.26195 2.55579 0.004942 -0.019317 0.007624 3.50648 8.78302 4.24154 0.011081 0.006605 -0.022674 4.64124 8.32488 2.95431 -0.015406 0.015461 0.005061 5.09165 11.71057 1.50929 0.152628 -0.125227 0.172518 3.01026 11.67524 4.37759 0.235081 0.062698 -0.107777 11.17430 11.20529 3.96286 -0.030431 0.023608 -0.060353 10.64854 11.97778 6.22449 -0.009176 0.038418 0.051215 14.07813 8.49866 6.06917 -0.017570 0.080163 -0.089658 13.38722 9.07708 3.81284 -0.085911 -0.088765 -0.104431 10.17134 7.46412 6.56188 0.001984 -0.007519 0.039693 12.30487 7.76794 7.74802 -0.023860 0.019231 0.019581 9.28687 9.53430 8.27863 -0.166393 0.043386 -0.033547 10.70783 9.82436 9.10721 -0.057047 -0.082060 -0.077217 14.67250 11.34439 4.67527 -0.134990 0.073314 0.050544 13.94383 11.57185 6.15526 0.049618 0.114269 0.071436 19.38189 12.79868 8.49388 0.116739 0.059359 0.015285 20.56499 12.42754 7.21864 0.078862 0.031927 0.033727 18.57614 12.48174 4.71901 -0.006199 0.058492 0.013126 16.68447 11.47394 8.63884 0.103516 -0.018848 0.011501 16.14362 10.79669 7.08149 -0.351704 0.033132 0.111445 16.20226 12.57632 7.31059 -0.020374 -0.140562 0.032677 17.96106 16.52161 6.95459 0.011764 -0.018182 -0.003714 18.04845 15.62400 8.48895 0.021169 -0.009646 -0.047966 17.01634 15.03421 7.17354 0.048463 -0.005665 -0.013833 19.52815 15.02844 4.49379 0.020287 0.065496 -0.054945 20.85015 16.03508 7.63733 0.007697 0.351108 0.337742 19.55579 8.33915 5.18778 0.009401 -0.023094 0.025781 20.39291 8.02527 7.46553 -0.020793 -0.045823 -0.014004 16.00805 5.77664 6.06333 -0.046155 -0.024827 0.035440 17.01207 7.26919 4.37728 0.009474 0.005833 0.034400 15.98209 8.29552 8.61223 0.014659 -0.008696 -0.019560 16.60351 5.92245 8.67444 0.024856 0.052246 -0.008594 18.35801 8.67735 10.02263 -0.065629 -0.279953 -0.053580 18.97859 7.12277 10.00854 -0.061113 0.020951 -0.029519 19.03641 5.37204 4.33932 0.164682 0.051359 -0.149310 18.57951 4.38775 5.61521 -0.038749 0.119909 -0.104170 ----------------------------------------------------------------------------------- total drift: 0.026268 -0.027376 0.012083 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4196916928 eV energy without entropy= -383.4702655973 energy(sigma->0) = -383.43654966 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.494 0.013 2.179 2 0.672 1.506 0.017 2.195 3 0.671 1.503 0.017 2.192 4 0.672 1.501 0.013 2.187 5 0.673 1.511 0.017 2.201 6 0.671 1.501 0.017 2.189 7 0.667 0.960 0.333 1.961 8 0.673 0.963 0.322 1.958 9 0.678 0.962 0.266 1.907 10 0.681 0.985 0.236 1.902 11 0.679 0.979 0.233 1.891 12 0.667 0.967 0.338 1.973 13 0.672 0.957 0.317 1.946 14 0.673 0.964 0.274 1.911 15 0.678 0.979 0.234 1.892 16 0.680 0.980 0.237 1.897 17 1.243 2.948 0.010 4.202 18 1.236 2.970 0.005 4.211 19 1.242 2.951 0.010 4.203 20 1.245 2.943 0.010 4.198 21 1.244 2.946 0.010 4.199 22 1.234 2.979 0.004 4.217 23 1.242 2.951 0.010 4.204 24 1.245 2.951 0.011 4.206 25 0.974 2.196 0.006 3.176 26 0.964 2.232 0.014 3.210 27 0.972 2.216 0.015 3.203 28 0.975 2.192 0.006 3.173 29 0.962 2.238 0.014 3.213 30 0.964 2.232 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.147 0.006 0.000 0.153 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 0.163 39 0.161 0.002 0.000 0.163 40 0.152 0.006 0.000 0.158 41 0.153 0.006 0.000 0.159 42 0.152 0.001 0.000 0.152 43 0.153 0.001 0.000 0.153 44 0.150 0.001 0.000 0.151 45 0.152 0.001 0.000 0.153 46 0.152 0.001 0.000 0.153 47 0.151 0.001 0.000 0.152 48 0.162 0.004 0.000 0.166 49 0.160 0.004 0.000 0.164 50 0.159 0.004 0.000 0.163 51 0.162 0.004 0.000 0.166 52 0.159 0.002 0.000 0.162 53 0.159 0.002 0.000 0.161 54 0.149 0.006 0.000 0.155 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.164 57 0.161 0.002 0.000 0.164 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.155 0.006 0.000 0.161 62 0.158 0.006 0.000 0.164 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.153 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.152 69 0.159 0.004 0.000 0.163 70 0.161 0.004 0.000 0.165 71 0.162 0.004 0.000 0.167 72 0.160 0.004 0.000 0.164 -------------------------------------------------- tot 33.11 55.77 3.03 91.91 total amount of memory used by VASP MPI-rank0 563010. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7978. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 687.948 User time (sec): 618.466 System time (sec): 69.482 Elapsed time (sec): 688.009 Maximum memory used (kb): 1307048. Average memory used (kb): N/A Minor page faults: 384725 Major page faults: 0 Voluntary context switches: 12203