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 14:09:57 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 0.208 0.528 0.314- 31 1.10 32 1.11 8 1.87 7 1.88 2 0.260 0.398 0.265- 36 1.09 34 1.10 35 1.10 7 1.87 3 0.129 0.457 0.215- 37 1.10 38 1.10 39 1.10 8 1.88 4 0.652 0.637 0.499- 53 1.10 52 1.10 13 1.86 12 1.90 5 0.555 0.580 0.498- 55 1.10 56 1.10 57 1.11 12 1.87 6 0.603 0.774 0.499- 60 1.10 59 1.10 58 1.10 13 1.87 7 0.261 0.491 0.272- 18 1.63 17 1.66 2 1.87 1 1.88 8 0.161 0.537 0.233- 20 1.66 19 1.67 1 1.87 3 1.88 9 0.353 0.541 0.348- 43 1.48 42 1.50 18 1.68 25 1.76 10 0.443 0.476 0.349- 45 1.49 44 1.52 27 1.74 25 1.75 11 0.367 0.423 0.473- 47 1.47 46 1.48 26 1.72 25 1.77 12 0.613 0.573 0.450- 21 1.66 22 1.66 5 1.87 4 1.90 13 0.650 0.724 0.454- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.643 0.421 0.447- 64 1.49 63 1.51 22 1.64 28 1.73 15 0.579 0.320 0.378- 65 1.49 66 1.51 30 1.69 28 1.73 16 0.574 0.366 0.573- 67 1.48 68 1.49 28 1.78 29 1.80 17 0.275 0.526 0.175- 33 0.99 7 1.66 18 0.301 0.511 0.343- 7 1.63 9 1.68 19 0.185 0.562 0.139- 40 0.97 8 1.67 20 0.125 0.598 0.259- 41 0.97 8 1.66 21 0.612 0.582 0.340- 54 0.98 12 1.66 22 0.632 0.498 0.475- 14 1.64 12 1.66 23 0.645 0.714 0.343- 61 0.96 13 1.68 24 0.698 0.765 0.469- 62 0.99 13 1.66 25 0.388 0.477 0.390- 10 1.75 9 1.76 11 1.77 26 0.339 0.462 0.558- 49 1.01 48 1.03 11 1.72 27 0.465 0.556 0.358- 51 1.02 50 1.03 10 1.74 28 0.598 0.369 0.465- 15 1.73 14 1.73 16 1.78 29 0.611 0.386 0.663- 69 0.86 70 0.88 16 1.80 30 0.613 0.258 0.341- 72 1.04 71 1.08 15 1.69 31 0.196 0.499 0.372- 1 1.10 32 0.215 0.579 0.338- 1 1.11 33 0.248 0.545 0.143- 17 0.99 34 0.255 0.376 0.331- 2 1.10 35 0.291 0.379 0.238- 2 1.10 36 0.233 0.381 0.220- 2 1.09 37 0.103 0.463 0.165- 3 1.10 38 0.114 0.439 0.278- 3 1.10 39 0.152 0.417 0.192- 3 1.10 40 0.167 0.586 0.095- 19 0.97 41 0.097 0.586 0.286- 20 0.97 42 0.369 0.560 0.257- 9 1.50 43 0.352 0.599 0.409- 9 1.48 44 0.467 0.423 0.403- 10 1.52 45 0.444 0.460 0.252- 10 1.49 46 0.336 0.374 0.432- 11 1.48 47 0.407 0.390 0.512- 11 1.47 48 0.306 0.478 0.547- 26 1.03 49 0.355 0.491 0.602- 26 1.01 50 0.487 0.572 0.309- 27 1.03 51 0.472 0.578 0.418- 27 1.02 52 0.648 0.639 0.572- 4 1.10 53 0.686 0.618 0.486- 4 1.10 54 0.623 0.625 0.320- 21 0.98 55 0.556 0.569 0.570- 5 1.10 56 0.532 0.544 0.466- 5 1.10 57 0.541 0.631 0.488- 5 1.11 58 0.602 0.825 0.469- 6 1.10 59 0.605 0.780 0.572- 6 1.10 60 0.571 0.750 0.483- 6 1.10 61 0.654 0.751 0.306- 23 0.96 62 0.698 0.801 0.514- 24 0.99 63 0.655 0.416 0.350- 14 1.51 64 0.683 0.400 0.502- 14 1.49 65 0.537 0.287 0.409- 15 1.49 66 0.570 0.362 0.296- 15 1.51 67 0.537 0.415 0.577- 16 1.48 68 0.556 0.297 0.583- 16 1.49 69 0.615 0.428 0.672- 29 0.86 70 0.633 0.358 0.670- 29 0.88 71 0.639 0.268 0.294- 30 1.08 72 0.624 0.219 0.382- 30 1.04 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) 0.207540320 0.528267950 0.314330630 0.259661160 0.398134910 0.264637240 0.129307080 0.456989900 0.215190190 0.652142630 0.637445140 0.498924620 0.555320700 0.579677550 0.498338250 0.602696960 0.774488000 0.498948370 0.261433990 0.491468350 0.272427430 0.160798140 0.536885170 0.233037840 0.353018470 0.540874090 0.348216480 0.442519490 0.476339770 0.349322610 0.367214660 0.422623250 0.473355320 0.612546330 0.573359670 0.449984340 0.650005720 0.723975620 0.454055110 0.643178760 0.420805710 0.447304400 0.578780220 0.319525540 0.377722590 0.573675450 0.365899770 0.572794490 0.274534900 0.525905470 0.175364150 0.300692080 0.510880040 0.343182850 0.185356010 0.562472740 0.138843050 0.125352920 0.597809260 0.259015520 0.611723890 0.581689050 0.340204440 0.632232510 0.498187260 0.474868540 0.645225310 0.713896090 0.343361520 0.697666530 0.764738970 0.469128140 0.387645830 0.477188160 0.389683900 0.338579560 0.461624960 0.557619280 0.465451420 0.555822520 0.357764460 0.597865240 0.368614250 0.464712090 0.610982430 0.386018920 0.662840450 0.612859720 0.257986890 0.341297980 0.195901490 0.499347710 0.372452490 0.215345320 0.579243130 0.338393430 0.248416640 0.544545500 0.143476910 0.254667440 0.375674120 0.330707590 0.291438000 0.379252350 0.238094920 0.232989010 0.380968600 0.220386680 0.102720980 0.462941460 0.165126110 0.113927560 0.438990410 0.277518240 0.152059240 0.417442410 0.191572170 0.167018910 0.585588990 0.095185440 0.096927400 0.585964070 0.285828450 0.369273650 0.560183710 0.257113180 0.351959440 0.599271250 0.408788680 0.466504630 0.422892590 0.403088090 0.444499210 0.459641100 0.252333220 0.335929950 0.374468020 0.432425130 0.406629940 0.389539400 0.511728860 0.306425810 0.477826620 0.547190800 0.354591570 0.491296750 0.602111700 0.487264900 0.571527920 0.308906360 0.471661980 0.577897350 0.417596040 0.648473400 0.639121080 0.572110940 0.685895680 0.617980800 0.486492910 0.623305510 0.624632630 0.319604550 0.555590890 0.569067570 0.569956170 0.532399130 0.543897840 0.466499620 0.541179830 0.630584010 0.488434310 0.601978600 0.824871510 0.469121890 0.604636180 0.779978600 0.571953270 0.570723300 0.750255610 0.483208680 0.653836710 0.750688990 0.305987700 0.698200660 0.800505120 0.514359410 0.655156130 0.415978000 0.350070690 0.682514320 0.400380730 0.501541590 0.536779850 0.287160780 0.409090710 0.570344700 0.362473620 0.296324290 0.536760390 0.415203830 0.576626680 0.556222760 0.296740720 0.582781060 0.615231350 0.428094180 0.672265320 0.633442090 0.358267930 0.670320560 0.639277650 0.268216160 0.294443360 0.623567150 0.219104870 0.382113640 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) 0.20754032 0.52826795 0.31433063 0.25966116 0.39813491 0.26463724 0.12930708 0.45698990 0.21519019 0.65214263 0.63744514 0.49892462 0.55532070 0.57967755 0.49833825 0.60269696 0.77448800 0.49894837 0.26143399 0.49146835 0.27242743 0.16079814 0.53688517 0.23303784 0.35301847 0.54087409 0.34821648 0.44251949 0.47633977 0.34932261 0.36721466 0.42262325 0.47335532 0.61254633 0.57335967 0.44998434 0.65000572 0.72397562 0.45405511 0.64317876 0.42080571 0.44730440 0.57878022 0.31952554 0.37772259 0.57367545 0.36589977 0.57279449 0.27453490 0.52590547 0.17536415 0.30069208 0.51088004 0.34318285 0.18535601 0.56247274 0.13884305 0.12535292 0.59780926 0.25901552 0.61172389 0.58168905 0.34020444 0.63223251 0.49818726 0.47486854 0.64522531 0.71389609 0.34336152 0.69766653 0.76473897 0.46912814 0.38764583 0.47718816 0.38968390 0.33857956 0.46162496 0.55761928 0.46545142 0.55582252 0.35776446 0.59786524 0.36861425 0.46471209 0.61098243 0.38601892 0.66284045 0.61285972 0.25798689 0.34129798 0.19590149 0.49934771 0.37245249 0.21534532 0.57924313 0.33839343 0.24841664 0.54454550 0.14347691 0.25466744 0.37567412 0.33070759 0.29143800 0.37925235 0.23809492 0.23298901 0.38096860 0.22038668 0.10272098 0.46294146 0.16512611 0.11392756 0.43899041 0.27751824 0.15205924 0.41744241 0.19157217 0.16701891 0.58558899 0.09518544 0.09692740 0.58596407 0.28582845 0.36927365 0.56018371 0.25711318 0.35195944 0.59927125 0.40878868 0.46650463 0.42289259 0.40308809 0.44449921 0.45964110 0.25233322 0.33592995 0.37446802 0.43242513 0.40662994 0.38953940 0.51172886 0.30642581 0.47782662 0.54719080 0.35459157 0.49129675 0.60211170 0.48726490 0.57152792 0.30890636 0.47166198 0.57789735 0.41759604 0.64847340 0.63912108 0.57211094 0.68589568 0.61798080 0.48649291 0.62330551 0.62463263 0.31960455 0.55559089 0.56906757 0.56995617 0.53239913 0.54389784 0.46649962 0.54117983 0.63058401 0.48843431 0.60197860 0.82487151 0.46912189 0.60463618 0.77997860 0.57195327 0.57072330 0.75025561 0.48320868 0.65383671 0.75068899 0.30598770 0.69820066 0.80050512 0.51435941 0.65515613 0.41597800 0.35007069 0.68251432 0.40038073 0.50154159 0.53677985 0.28716078 0.40909071 0.57034470 0.36247362 0.29632429 0.53676039 0.41520383 0.57662668 0.55622276 0.29674072 0.58278106 0.61523135 0.42809418 0.67226532 0.63344209 0.35826793 0.67032056 0.63927765 0.26821616 0.29444336 0.62356715 0.21910487 0.38211364 position of ions in cartesian coordinates (Angst): 6.22620960 10.56535900 4.71495945 7.78983480 7.96269820 3.96955860 3.87921240 9.13979800 3.22785285 19.56427890 12.74890280 7.48386930 16.65962100 11.59355100 7.47507375 18.08090880 15.48976000 7.48422555 7.84301970 9.82936700 4.08641145 4.82394420 10.73770340 3.49556760 10.59055410 10.81748180 5.22324720 13.27558470 9.52679540 5.23983915 11.01643980 8.45246500 7.10032980 18.37638990 11.46719340 6.74976510 19.50017160 14.47951240 6.81082665 19.29536280 8.41611420 6.70956600 17.36340660 6.39051080 5.66583885 17.21026350 7.31799540 8.59191735 8.23604700 10.51810940 2.63046225 9.02076240 10.21760080 5.14774275 5.56068030 11.24945480 2.08264575 3.76058760 11.95618520 3.88523280 18.35171670 11.63378100 5.10306660 18.96697530 9.96374520 7.12302810 19.35675930 14.27792180 5.15042280 20.92999590 15.29477940 7.03692210 11.62937490 9.54376320 5.84525850 10.15738680 9.23249920 8.36428920 13.96354260 11.11645040 5.36646690 17.93595720 7.37228500 6.97068135 18.32947290 7.72037840 9.94260675 18.38579160 5.15973780 5.11946970 5.87704470 9.98695420 5.58678735 6.46035960 11.58486260 5.07590145 7.45249920 10.89091000 2.15215365 7.64002320 7.51348240 4.96061385 8.74314000 7.58504700 3.57142380 6.98967030 7.61937200 3.30580020 3.08162940 9.25882920 2.47689165 3.41782680 8.77980820 4.16277360 4.56177720 8.34884820 2.87358255 5.01056730 11.71177980 1.42778160 2.90782200 11.71928140 4.28742675 11.07820950 11.20367420 3.85669770 10.55878320 11.98542500 6.13183020 13.99513890 8.45785180 6.04632135 13.33497630 9.19282200 3.78499830 10.07789850 7.48936040 6.48637695 12.19889820 7.79078800 7.67593290 9.19277430 9.55653240 8.20786200 10.63774710 9.82593500 9.03167550 14.61794700 11.43055840 4.63359540 14.14985940 11.55794700 6.26394060 19.45420200 12.78242160 8.58166410 20.57687040 12.35961600 7.29739365 18.69916530 12.49265260 4.79406825 16.66772670 11.38135140 8.54934255 15.97197390 10.87795680 6.99749430 16.23539490 12.61168020 7.32651465 18.05935800 16.49743020 7.03682835 18.13908540 15.59957200 8.57929905 17.12169900 15.00511220 7.24813020 19.61510130 15.01377980 4.58981550 20.94601980 16.01010240 7.71539115 19.65468390 8.31956000 5.25106035 20.47542960 8.00761460 7.52312385 16.10339550 5.74321560 6.13636065 17.11034100 7.24947240 4.44486435 16.10281170 8.30407660 8.64940020 16.68668280 5.93481440 8.74171590 18.45694050 8.56188360 10.08397980 19.00326270 7.16535860 10.05480840 19.17832950 5.36432320 4.41665040 18.70701450 4.38209740 5.73170460 -------------------------------------------------------------------------------------------------------- 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 563004. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7972. 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 2384 Maximum index for augmentation-charges 1423 (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) : 0.1454950E+04 (-0.4421034E+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 = 14204.18317931 -Hartree energ DENC = -19714.93808336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.02793630 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00103870 eigenvalues EBANDS = -1104.17210773 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1454.94983800 eV energy without entropy = 1454.95087669 energy(sigma->0) = 1454.95018423 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1227250E+04 (-0.1152291E+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 = 14204.18317931 -Hartree energ DENC = -19714.93808336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.02793630 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03383462 eigenvalues EBANDS = -2331.45671677 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 227.70010227 eV energy without entropy = 227.66626766 energy(sigma->0) = 227.68882407 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5887735E+03 (-0.5849193E+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 = 14204.18317931 -Hartree energ DENC = -19714.93808336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.02793630 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01711163 eigenvalues EBANDS = -2920.21344992 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.07335387 eV energy without entropy = -361.09046550 energy(sigma->0) = -361.07905775 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7166451E+02 (-0.7141075E+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 = 14204.18317931 -Hartree energ DENC = -19714.93808336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.02793630 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04342470 eigenvalues EBANDS = -2991.90427693 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.73786781 eV energy without entropy = -432.78129251 energy(sigma->0) = -432.75234271 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1607895E+01 (-0.1605094E+01) number of electron 183.9999841 magnetization augmentation part 8.3354242 magnetization Broyden mixing: rms(total) = 0.42888E+01 rms(broyden)= 0.42863E+01 rms(prec ) = 0.44502E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14204.18317931 -Hartree energ DENC = -19714.93808336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.02793630 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04372238 eigenvalues EBANDS = -2993.51246923 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.34576243 eV energy without entropy = -434.38948481 energy(sigma->0) = -434.36033656 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4682427E+02 (-0.1495459E+02) number of electron 183.9999869 magnetization augmentation part 6.4315795 magnetization Broyden mixing: rms(total) = 0.20949E+01 rms(broyden)= 0.20941E+01 rms(prec ) = 0.21333E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1483 1.1483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14204.18317931 -Hartree energ DENC = -20145.85307840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.50741446 PAW double counting = 10111.76162900 -9966.31675953 entropy T*S EENTRO = 0.03975651 eigenvalues EBANDS = -2536.08533450 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.52148757 eV energy without entropy = -387.56124408 energy(sigma->0) = -387.53473974 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3491007E+01 (-0.1377447E+01) number of electron 183.9999872 magnetization augmentation part 6.1316594 magnetization Broyden mixing: rms(total) = 0.10531E+01 rms(broyden)= 0.10528E+01 rms(prec ) = 0.10782E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2806 1.2806 1.2806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14204.18317931 -Hartree energ DENC = -20289.43582526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.76075466 PAW double counting = 15011.39365387 -14866.69888995 entropy T*S EENTRO = 0.02677702 eigenvalues EBANDS = -2396.50183530 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.03048007 eV energy without entropy = -384.05725709 energy(sigma->0) = -384.03940575 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1451366E+01 (-0.2276812E+00) number of electron 183.9999871 magnetization augmentation part 6.2251194 magnetization Broyden mixing: rms(total) = 0.44072E+00 rms(broyden)= 0.44066E+00 rms(prec ) = 0.45980E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4733 2.2705 1.0747 1.0747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14204.18317931 -Hartree energ DENC = -20362.20828100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.69150617 PAW double counting = 17186.45717177 -17041.98544437 entropy T*S EENTRO = 0.02836762 eigenvalues EBANDS = -2325.98731872 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.57911364 eV energy without entropy = -382.60748126 energy(sigma->0) = -382.58856952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5791847E+00 (-0.1116001E+00) number of electron 183.9999870 magnetization augmentation part 6.1973019 magnetization Broyden mixing: rms(total) = 0.13171E+00 rms(broyden)= 0.13155E+00 rms(prec ) = 0.15131E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3208 2.2723 1.1279 0.9414 0.9414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14204.18317931 -Hartree energ DENC = -20446.44596540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.95076150 PAW double counting = 18893.57379379 -18749.41988943 entropy T*S EENTRO = 0.02894161 eigenvalues EBANDS = -2245.11245587 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.99992889 eV energy without entropy = -382.02887051 energy(sigma->0) = -382.00957610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5508702E-01 (-0.4950353E-01) number of electron 183.9999870 magnetization augmentation part 6.1905181 magnetization Broyden mixing: rms(total) = 0.95568E-01 rms(broyden)= 0.95387E-01 rms(prec ) = 0.11220E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2037 2.3006 1.1532 0.9385 0.8131 0.8131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14204.18317931 -Hartree energ DENC = -20463.23709459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.36262834 PAW double counting = 18941.11825606 -18796.92885167 entropy T*S EENTRO = 0.03346112 eigenvalues EBANDS = -2228.71812605 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.94484188 eV energy without entropy = -381.97830300 energy(sigma->0) = -381.95599559 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3466960E-01 (-0.1146534E-01) number of electron 183.9999871 magnetization augmentation part 6.1876914 magnetization Broyden mixing: rms(total) = 0.70804E-01 rms(broyden)= 0.70663E-01 rms(prec ) = 0.86977E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1948 2.2016 1.5657 1.0547 1.0547 0.6460 0.6460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14204.18317931 -Hartree energ DENC = -20473.46935499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.60218580 PAW double counting = 18976.70326206 -18832.48913400 entropy T*S EENTRO = 0.04140695 eigenvalues EBANDS = -2218.72342299 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.91017227 eV energy without entropy = -381.95157922 energy(sigma->0) = -381.92397459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1946835E-01 (-0.5420721E-02) number of electron 183.9999871 magnetization augmentation part 6.1835808 magnetization Broyden mixing: rms(total) = 0.60758E-01 rms(broyden)= 0.60607E-01 rms(prec ) = 0.75073E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2545 2.2557 2.2557 1.1059 1.1059 0.8217 0.6183 0.6183 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14204.18317931 -Hartree energ DENC = -20488.11360795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.85322365 PAW double counting = 18963.63198399 -18819.36596398 entropy T*S EENTRO = 0.03986246 eigenvalues EBANDS = -2204.36108699 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.89070392 eV energy without entropy = -381.93056638 energy(sigma->0) = -381.90399141 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1274665E-01 (-0.1468025E-01) number of electron 183.9999871 magnetization augmentation part 6.1817341 magnetization Broyden mixing: rms(total) = 0.86431E-01 rms(broyden)= 0.86243E-01 rms(prec ) = 0.99189E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1948 2.4018 2.4018 1.1229 1.1229 0.9055 0.5904 0.5904 0.4225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14204.18317931 -Hartree energ DENC = -20508.65237816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20441170 PAW double counting = 18961.64795391 -18817.32662331 entropy T*S EENTRO = 0.04087258 eigenvalues EBANDS = -2184.21707889 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.87795727 eV energy without entropy = -381.91882985 energy(sigma->0) = -381.89158146 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.8961993E-02 (-0.1629322E-01) number of electron 183.9999871 magnetization augmentation part 6.1841975 magnetization Broyden mixing: rms(total) = 0.58806E-01 rms(broyden)= 0.58450E-01 rms(prec ) = 0.67108E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1736 2.5691 2.5691 1.0965 1.0965 0.9142 0.7103 0.7103 0.4482 0.4482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14204.18317931 -Hartree energ DENC = -20515.37768659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29426734 PAW double counting = 18954.34831933 -18810.01131590 entropy T*S EENTRO = 0.04190153 eigenvalues EBANDS = -2177.58936589 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.86899528 eV energy without entropy = -381.91089681 energy(sigma->0) = -381.88296246 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.6860205E-04 (-0.1698954E-02) number of electron 183.9999871 magnetization augmentation part 6.1815914 magnetization Broyden mixing: rms(total) = 0.37224E-01 rms(broyden)= 0.37116E-01 rms(prec ) = 0.44381E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1696 2.9449 2.5762 1.0923 1.0923 1.0629 0.7146 0.7146 0.6242 0.4368 0.4368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14204.18317931 -Hartree energ DENC = -20524.96245756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42998600 PAW double counting = 18940.31354409 -18795.96509904 entropy T*S EENTRO = 0.04166571 eigenvalues EBANDS = -2168.15145077 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.86892668 eV energy without entropy = -381.91059238 energy(sigma->0) = -381.88281525 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2528495E-02 (-0.6804675E-03) number of electron 183.9999871 magnetization augmentation part 6.1797507 magnetization Broyden mixing: rms(total) = 0.28423E-01 rms(broyden)= 0.28420E-01 rms(prec ) = 0.33964E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2060 3.3878 2.4838 1.1981 1.1981 1.1705 0.8049 0.8049 0.6563 0.6563 0.4525 0.4525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14204.18317931 -Hartree energ DENC = -20533.19543082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.53287400 PAW double counting = 18927.24045064 -18782.88198043 entropy T*S EENTRO = 0.04063796 eigenvalues EBANDS = -2160.03289142 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.87145517 eV energy without entropy = -381.91209313 energy(sigma->0) = -381.88500116 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.8318212E-02 (-0.5186923E-03) number of electron 183.9999871 magnetization augmentation part 6.1785930 magnetization Broyden mixing: rms(total) = 0.10771E-01 rms(broyden)= 0.10654E-01 rms(prec ) = 0.15157E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2667 3.9591 2.4439 1.6712 1.1412 1.1412 0.9423 0.9423 0.7414 0.6611 0.6611 0.4476 0.4476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14204.18317931 -Hartree energ DENC = -20541.82901932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60660591 PAW double counting = 18912.83607356 -18768.47261110 entropy T*S EENTRO = 0.03929413 eigenvalues EBANDS = -2151.48500145 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.87977338 eV energy without entropy = -381.91906751 energy(sigma->0) = -381.89287143 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1099939E-01 (-0.2350736E-03) number of electron 183.9999871 magnetization augmentation part 6.1789035 magnetization Broyden mixing: rms(total) = 0.72899E-02 rms(broyden)= 0.72664E-02 rms(prec ) = 0.98386E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3893 4.9612 2.4431 2.4431 1.2802 1.1077 1.1077 0.8709 0.8069 0.8069 0.6682 0.6682 0.4486 0.4486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14204.18317931 -Hartree energ DENC = -20549.35754748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.64726203 PAW double counting = 18901.03250229 -18756.66457379 entropy T*S EENTRO = 0.03939266 eigenvalues EBANDS = -2144.01269338 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.89077277 eV energy without entropy = -381.93016543 energy(sigma->0) = -381.90390365 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1064499E-01 (-0.1817664E-03) number of electron 183.9999871 magnetization augmentation part 6.1785037 magnetization Broyden mixing: rms(total) = 0.12560E-01 rms(broyden)= 0.12538E-01 rms(prec ) = 0.14188E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4222 5.6743 2.6064 2.4211 1.2113 1.2113 1.1911 0.9120 0.9120 0.6618 0.6618 0.7745 0.7745 0.4494 0.4494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14204.18317931 -Hartree energ DENC = -20554.44927598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.66602124 PAW double counting = 18898.88866982 -18754.52059151 entropy T*S EENTRO = 0.03897657 eigenvalues EBANDS = -2138.95010280 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.90141776 eV energy without entropy = -381.94039433 energy(sigma->0) = -381.91440995 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.5505528E-02 (-0.1106157E-03) number of electron 183.9999871 magnetization augmentation part 6.1786196 magnetization Broyden mixing: rms(total) = 0.46285E-02 rms(broyden)= 0.45739E-02 rms(prec ) = 0.54792E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4675 6.0312 2.8527 2.4156 1.4566 1.4566 1.3035 0.9632 0.9632 0.8441 0.8441 0.6574 0.6574 0.6687 0.4493 0.4493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14204.18317931 -Hartree energ DENC = -20556.03575385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.66431831 PAW double counting = 18900.03878649 -18755.67015833 entropy T*S EENTRO = 0.03938614 eigenvalues EBANDS = -2137.36838695 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.90692329 eV energy without entropy = -381.94630943 energy(sigma->0) = -381.92005200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7221715E-02 (-0.5822618E-04) number of electron 183.9999871 magnetization augmentation part 6.1783341 magnetization Broyden mixing: rms(total) = 0.34868E-02 rms(broyden)= 0.34813E-02 rms(prec ) = 0.40723E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5052 6.7120 3.2122 2.3297 1.9676 1.2303 1.2303 1.0362 1.0362 0.8765 0.8765 0.6583 0.6583 0.4492 0.4492 0.6799 0.6799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14204.18317931 -Hartree energ DENC = -20557.03251635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.65572450 PAW double counting = 18907.70829028 -18763.33970559 entropy T*S EENTRO = 0.03920488 eigenvalues EBANDS = -2136.37002762 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.91414500 eV energy without entropy = -381.95334988 energy(sigma->0) = -381.92721329 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2544309E-02 (-0.1328374E-04) number of electron 183.9999871 magnetization augmentation part 6.1782895 magnetization Broyden mixing: rms(total) = 0.24318E-02 rms(broyden)= 0.24287E-02 rms(prec ) = 0.27845E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5269 7.0563 3.3669 2.2305 2.2305 1.2369 1.2369 1.1116 1.1116 0.9365 0.9365 0.8248 0.8248 0.6604 0.6604 0.4492 0.4492 0.6335 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14204.18317931 -Hartree energ DENC = -20557.50589957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.65233906 PAW double counting = 18909.20161756 -18764.83278985 entropy T*S EENTRO = 0.03930716 eigenvalues EBANDS = -2135.89614857 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.91668931 eV energy without entropy = -381.95599647 energy(sigma->0) = -381.92979170 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2171502E-02 (-0.1209490E-04) number of electron 183.9999871 magnetization augmentation part 6.1784799 magnetization Broyden mixing: rms(total) = 0.22146E-02 rms(broyden)= 0.22094E-02 rms(prec ) = 0.25007E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5761 7.4844 3.8860 2.3107 2.3107 1.4728 1.4728 0.9813 0.9813 1.0637 1.0637 0.8650 0.8650 0.6608 0.6608 0.4492 0.4492 0.6959 0.6959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14204.18317931 -Hartree energ DENC = -20557.69498573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.64762174 PAW double counting = 18909.45061875 -18765.08137215 entropy T*S EENTRO = 0.03939005 eigenvalues EBANDS = -2135.70501839 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.91886081 eV energy without entropy = -381.95825087 energy(sigma->0) = -381.93199083 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1504567E-02 (-0.7081232E-05) number of electron 183.9999871 magnetization augmentation part 6.1784311 magnetization Broyden mixing: rms(total) = 0.11999E-02 rms(broyden)= 0.11972E-02 rms(prec ) = 0.13543E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6404 7.9139 4.3849 2.5370 2.5370 1.8355 1.3418 1.0791 1.0791 1.0713 1.0713 0.9810 0.8373 0.8373 0.6605 0.6605 0.4492 0.4492 0.7468 0.6945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14204.18317931 -Hartree energ DENC = -20557.85429152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.64592089 PAW double counting = 18910.71689648 -18766.34799542 entropy T*S EENTRO = 0.03933401 eigenvalues EBANDS = -2135.54511473 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.92036538 eV energy without entropy = -381.95969939 energy(sigma->0) = -381.93347672 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.8073876E-03 (-0.3872404E-05) number of electron 183.9999871 magnetization augmentation part 6.1784216 magnetization Broyden mixing: rms(total) = 0.84117E-03 rms(broyden)= 0.84049E-03 rms(prec ) = 0.93520E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6410 8.0760 4.6313 2.5683 2.5683 1.8109 1.1251 1.1251 1.2374 1.2374 1.1042 1.1042 0.8737 0.8737 0.6604 0.6604 0.4492 0.4492 0.7966 0.7966 0.6724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14204.18317931 -Hartree energ DENC = -20557.95044330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.64511609 PAW double counting = 18910.33200803 -18765.96303200 entropy T*S EENTRO = 0.03931182 eigenvalues EBANDS = -2135.44901831 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.92117277 eV energy without entropy = -381.96048459 energy(sigma->0) = -381.93427671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2612877E-03 (-0.7355276E-06) number of electron 183.9999871 magnetization augmentation part 6.1783514 magnetization Broyden mixing: rms(total) = 0.60786E-03 rms(broyden)= 0.60770E-03 rms(prec ) = 0.68046E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6541 8.1792 4.8072 2.5768 2.5768 1.7948 1.7948 1.1562 1.1562 1.1908 1.1908 0.4492 0.4492 0.6605 0.6605 1.0921 0.8605 0.8605 0.9194 0.9194 0.7551 0.6865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14204.18317931 -Hartree energ DENC = -20557.99302656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.64573674 PAW double counting = 18910.25883215 -18765.89001025 entropy T*S EENTRO = 0.03929952 eigenvalues EBANDS = -2135.40715056 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.92143406 eV energy without entropy = -381.96073358 energy(sigma->0) = -381.93453390 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1873318E-03 (-0.5385265E-06) number of electron 183.9999871 magnetization augmentation part 6.1783245 magnetization Broyden mixing: rms(total) = 0.29633E-03 rms(broyden)= 0.29502E-03 rms(prec ) = 0.35231E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6880 8.3606 5.1999 2.9090 2.6115 1.8952 1.8952 1.1921 1.1921 1.1636 1.1636 1.1872 1.0748 1.0748 0.6605 0.6605 0.4492 0.4492 0.8536 0.8536 0.8050 0.8050 0.6798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14204.18317931 -Hartree energ DENC = -20558.01058384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.64548849 PAW double counting = 18909.85571240 -18765.48690292 entropy T*S EENTRO = 0.03929884 eigenvalues EBANDS = -2135.38951926 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.92162139 eV energy without entropy = -381.96092023 energy(sigma->0) = -381.93472100 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1299240E-03 (-0.4218016E-06) number of electron 183.9999871 magnetization augmentation part 6.1783194 magnetization Broyden mixing: rms(total) = 0.20886E-03 rms(broyden)= 0.20822E-03 rms(prec ) = 0.23972E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7004 8.5194 5.5286 2.9176 2.5689 2.0032 2.0032 1.3778 1.3778 1.1947 1.1947 1.0873 1.0873 0.4492 0.4492 0.6605 0.6605 1.0117 1.0117 0.8510 0.8510 0.8114 0.8114 0.6804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14204.18317931 -Hartree energ DENC = -20558.02363833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.64531472 PAW double counting = 18909.50763213 -18765.13874769 entropy T*S EENTRO = 0.03929402 eigenvalues EBANDS = -2135.37649105 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.92175131 eV energy without entropy = -381.96104533 energy(sigma->0) = -381.93484932 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3932635E-04 (-0.1830597E-06) number of electron 183.9999871 magnetization augmentation part 6.1783249 magnetization Broyden mixing: rms(total) = 0.28571E-03 rms(broyden)= 0.28530E-03 rms(prec ) = 0.31910E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7306 8.5751 5.7918 3.1587 2.5127 2.3829 2.3829 1.4399 1.4399 1.1043 1.1043 0.4492 0.4492 0.6605 0.6605 1.1632 1.1632 1.1292 0.8593 0.8593 0.9569 0.9569 0.8276 0.8276 0.6805 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14204.18317931 -Hartree energ DENC = -20558.02176570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.64502296 PAW double counting = 18909.57113483 -18765.20221469 entropy T*S EENTRO = 0.03928688 eigenvalues EBANDS = -2135.37813982 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.92179064 eV energy without entropy = -381.96107752 energy(sigma->0) = -381.93488627 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.4811655E-04 (-0.1702161E-06) number of electron 183.9999871 magnetization augmentation part 6.1783354 magnetization Broyden mixing: rms(total) = 0.14818E-03 rms(broyden)= 0.14780E-03 rms(prec ) = 0.16360E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7365 8.6965 6.0692 3.3851 2.4909 2.4271 1.5665 1.5665 1.5634 1.5634 1.4716 1.1738 1.1738 1.1005 1.1005 0.4492 0.4492 0.6605 0.6605 0.8583 0.8583 0.9167 0.9167 0.8076 0.8076 0.6797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14204.18317931 -Hartree energ DENC = -20558.03031832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.64512738 PAW double counting = 18909.54380699 -18765.17487210 entropy T*S EENTRO = 0.03928990 eigenvalues EBANDS = -2135.36975751 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.92183875 eV energy without entropy = -381.96112866 energy(sigma->0) = -381.93493539 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1413994E-04 (-0.7242788E-07) number of electron 183.9999871 magnetization augmentation part 6.1783396 magnetization Broyden mixing: rms(total) = 0.11464E-03 rms(broyden)= 0.11396E-03 rms(prec ) = 0.12846E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7534 8.6804 6.3075 3.7577 2.5973 2.3331 2.1794 2.1794 1.3894 1.3894 1.1189 1.1189 1.2147 1.1575 1.1575 0.4492 0.4492 0.6605 0.6605 0.9571 0.9571 0.8565 0.8565 0.8381 0.8381 0.8049 0.6803 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14204.18317931 -Hartree energ DENC = -20558.03310208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.64507272 PAW double counting = 18909.51878606 -18765.14988720 entropy T*S EENTRO = 0.03929520 eigenvalues EBANDS = -2135.36690250 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.92185289 eV energy without entropy = -381.96114810 energy(sigma->0) = -381.93495130 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1313252E-04 (-0.4937706E-07) number of electron 183.9999871 magnetization augmentation part 6.1783428 magnetization Broyden mixing: rms(total) = 0.51292E-04 rms(broyden)= 0.51217E-04 rms(prec ) = 0.58861E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7644 8.7569 6.7746 4.1983 2.6987 2.4877 1.7658 1.7658 1.3719 1.3719 1.5054 1.5054 1.1334 1.1334 0.4492 0.4492 0.6605 0.6605 1.1172 1.1172 0.8591 0.8591 0.9595 0.8962 0.8962 0.6799 0.7830 0.7830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14204.18317931 -Hartree energ DENC = -20558.03727832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.64509277 PAW double counting = 18909.49670816 -18765.12780115 entropy T*S EENTRO = 0.03929251 eigenvalues EBANDS = -2135.36276490 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.92186603 eV energy without entropy = -381.96115854 energy(sigma->0) = -381.93496353 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5061447E-05 (-0.2118796E-07) number of electron 183.9999871 magnetization augmentation part 6.1783428 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14204.18317931 -Hartree energ DENC = -20558.04016029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.64513903 PAW double counting = 18909.52785672 -18765.15895176 entropy T*S EENTRO = 0.03929267 eigenvalues EBANDS = -2135.35993237 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.92187109 eV energy without entropy = -381.96116376 energy(sigma->0) = -381.93496864 -------------------------------------------------------------------------------------------------------- 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 -57.5383 2 -57.3557 3 -57.9304 4 -57.6634 5 -57.6304 6 -58.0319 7 -92.9531 8 -93.4842 9 -93.1288 10 -92.8306 11 -92.7448 12 -93.2572 13 -93.5696 14 -93.1304 15 -92.7045 16 -93.0630 17 -79.2769 18 -79.6420 19 -80.4087 20 -80.2299 21 -79.5402 22 -79.8404 23 -80.4987 24 -80.3186 25 -71.9195 26 -72.2155 27 -72.2582 28 -71.9654 29 -72.3635 30 -72.2933 31 -41.6619 32 -41.5505 33 -43.2169 34 -41.1857 35 -41.1278 36 -41.2652 37 -41.7159 38 -41.7466 39 -41.6720 40 -44.7098 41 -44.6403 42 -39.7606 43 -39.8819 44 -39.5982 45 -39.8108 46 -39.8044 47 -39.9076 48 -42.8049 49 -42.9807 50 -42.7900 51 -42.9935 52 -41.7691 53 -41.7131 54 -43.6069 55 -41.4787 56 -41.3607 57 -41.4457 58 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-5.8490 2.00000 89 -5.6019 2.00434 90 -5.3532 2.06619 91 -5.3098 2.02043 92 -5.2682 1.90904 93 -0.8516 -0.00000 94 -0.7497 -0.00000 95 -0.3751 -0.00000 96 -0.3430 -0.00000 97 -0.2007 -0.00000 98 -0.0959 -0.00000 99 -0.0412 -0.00000 100 -0.0216 -0.00000 101 0.1555 -0.00000 102 0.2373 0.00000 103 0.2747 0.00000 104 0.3453 0.00000 105 0.3672 0.00000 106 0.3996 0.00000 107 0.5084 0.00000 108 0.5266 0.00000 109 0.5464 0.00000 110 0.6002 0.00000 111 0.6249 0.00000 112 0.6590 0.00000 113 0.6693 0.00000 114 0.7082 0.00000 115 0.7443 0.00000 116 0.7627 0.00000 117 0.8061 0.00000 118 0.8220 0.00000 119 0.8400 0.00000 120 0.8482 0.00000 121 0.8994 0.00000 122 0.9223 0.00000 123 0.9362 0.00000 124 1.0355 0.00000 125 1.0605 0.00000 126 1.0787 0.00000 127 1.0865 0.00000 128 1.1144 0.00000 129 1.1592 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 10.177 13.533 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.533 17.994 0.002 0.004 -0.002 -0.005 -0.013 0.005 0.001 0.002 -4.314 0.002 -0.003 8.442 -0.003 0.005 0.003 0.004 0.002 -4.311 0.001 -0.003 8.437 -0.002 -0.001 -0.002 -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 -18.645 0.003 0.004 0.005 0.005 -0.002 8.430 -0.010 0.003 -18.632 total augmentation occupancy for first ion, spin component: 1 7.233 -3.062 0.096 0.202 -0.036 0.014 0.031 -0.006 -3.062 1.324 -0.074 -0.159 0.038 -0.008 -0.017 0.004 0.096 -0.074 1.588 -0.002 -0.005 0.137 -0.003 0.005 0.202 -0.159 -0.002 1.583 -0.002 -0.003 0.130 -0.002 -0.036 0.038 -0.005 -0.002 1.599 0.005 -0.002 0.124 0.014 -0.008 0.137 -0.003 0.005 0.012 -0.001 0.001 0.031 -0.017 -0.003 0.130 -0.002 -0.001 0.011 -0.000 -0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 5022.56815 3859.81577 5321.78664 612.24368 -445.26888 1379.59660 Hartree 7013.42798 5970.58872 7574.02982 522.97088 -380.53602 1328.40901 E(xc) -724.29096 -724.58113 -724.29682 0.29619 -0.36001 -0.07474 Local -14027.65933-11808.87890-14865.77563 -1130.66946 805.71704 -2709.12104 n-local -67.11024 -65.25306 -66.66370 -0.44689 0.63745 -1.64660 augment 11.03625 10.05953 10.22284 -0.28594 1.39452 -0.05879 Kinetic 2750.18119 2745.90300 2723.16612 -7.07392 21.13695 3.91961 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.0842206 0.4166668 -14.7679760 -2.9654671 2.7210526 1.0240557 in kB -1.6171703 0.0741749 -2.6289907 -0.5279116 0.4844010 0.1823021 external PRESSURE = -1.3906620 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 ----------------------------------------------------------------------------------------------- 0.976E+02 -.312E+02 -.107E+03 -.964E+02 0.299E+02 0.104E+03 -.134E+01 0.140E+01 0.321E+01 -.165E-04 -.170E-04 0.946E-04 0.546E+02 0.183E+03 0.296E+02 -.543E+02 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-.271E+02 -.712E+02 -.537E+02 0.306E+02 0.937E+02 0.578E+02 -.157E+01 -.116E+02 -.200E+01 0.242E-05 -.157E-04 0.945E-05 -.821E+02 0.683E+02 -.431E+02 0.979E+02 -.812E+02 0.460E+02 -.847E+01 0.720E+01 -.148E+01 -.493E-05 0.124E-04 -.288E-05 -.675E+02 0.141E+02 0.616E+02 0.702E+02 -.133E+02 -.641E+02 -.429E+01 -.107E+01 0.392E+01 0.504E-04 0.248E-04 -.235E-04 -.364E+02 0.821E+02 -.309E+02 0.380E+02 -.865E+02 0.343E+02 -.202E+01 0.504E+01 -.385E+01 0.225E-04 -.211E-04 0.400E-04 ----------------------------------------------------------------------------------------------- 0.455E+02 -.550E+02 -.283E+02 -.568E-13 -.369E-12 0.853E-13 -.455E+02 0.550E+02 0.284E+02 0.848E-04 -.108E-02 0.177E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.22621 10.56536 4.71496 -0.129576 0.061211 -0.096714 7.78983 7.96270 3.96956 0.068106 0.154197 0.050488 3.87921 9.13980 3.22785 0.055083 -0.039151 0.007759 19.56428 12.74890 7.48387 -0.182243 -0.142572 -0.019999 16.65962 11.59355 7.47507 -0.153216 0.306557 -0.157933 18.08091 15.48976 7.48423 -0.041866 0.072844 -0.000632 7.84302 9.82937 4.08641 -0.243860 -0.104987 -0.398789 4.82394 10.73770 3.49557 0.039786 -0.153951 0.030598 10.59055 10.81748 5.22325 -0.429592 -0.656846 -0.223425 13.27558 9.52680 5.23984 0.004896 -0.075326 0.360600 11.01644 8.45247 7.10033 0.083090 0.493887 -0.389889 18.37639 11.46719 6.74977 0.228126 -0.097983 0.077528 19.50017 14.47951 6.81083 -0.074959 -0.057202 -0.109003 19.29536 8.41611 6.70957 0.133177 -0.133203 -0.355419 17.36341 6.39051 5.66584 -0.770780 0.495964 -0.444624 17.21026 7.31800 8.59192 0.803438 0.251757 0.413641 8.23605 10.51811 2.63046 -0.425657 0.115332 -0.194128 9.02076 10.21760 5.14774 1.141944 0.455813 0.450139 5.56068 11.24945 2.08265 -0.005026 0.058185 -0.114785 3.76059 11.95619 3.88523 -0.198496 0.077540 0.113104 18.35172 11.63378 5.10307 -0.122652 -0.178364 0.139466 18.96698 9.96375 7.12303 -0.126095 0.454022 0.047772 19.35676 14.27792 5.15042 -0.113078 -0.407803 0.354583 20.93000 15.29478 7.03692 0.176124 0.674406 0.573553 11.62937 9.54376 5.84526 0.053311 0.089573 -0.030338 10.15739 9.23250 8.36429 -0.655371 0.075891 -0.012464 13.96354 11.11645 5.36647 0.077801 -0.119618 -0.555164 17.93596 7.37229 6.97068 0.150305 0.325695 0.910884 18.32947 7.72038 9.94261 -9.980431 -5.576599 -4.706038 18.38579 5.15974 5.11947 2.594227 -1.119258 -1.269981 5.87704 9.98695 5.58679 -0.006968 0.015233 0.027476 6.46036 11.58486 5.07590 -0.002001 -0.069336 -0.000012 7.45250 10.89091 2.15215 0.354273 -0.153229 0.212262 7.64002 7.51348 4.96061 -0.025798 -0.058365 0.050033 8.74314 7.58505 3.57142 0.011731 0.003092 -0.012158 6.98967 7.61937 3.30580 -0.129242 -0.079999 -0.103220 3.08163 9.25883 2.47689 0.033145 -0.002835 0.024888 3.41783 8.77981 4.16277 0.010842 0.018159 -0.044030 4.56178 8.34885 2.87358 -0.070078 0.040772 0.016116 5.01057 11.71178 1.42778 0.043550 -0.050765 0.079067 2.90782 11.71928 4.28743 0.154303 0.017374 -0.066015 11.07821 11.20367 3.85670 -0.071370 -0.017836 0.198349 10.55878 11.98543 6.13183 -0.039504 0.140934 0.094544 13.99514 8.45785 6.04632 -0.165197 0.242522 -0.225249 13.33498 9.19282 3.78500 0.036928 0.027822 0.021835 10.07790 7.48936 6.48638 -0.129873 -0.164823 -0.046530 12.19890 7.79079 7.67593 0.219113 -0.175102 0.125701 9.19277 9.55653 8.20786 0.495712 -0.148134 0.088573 10.63775 9.82593 9.03168 0.033884 0.088727 0.082524 14.61795 11.43056 4.63360 -0.326471 -0.120563 0.486157 14.14986 11.55795 6.26394 -0.003999 -0.008499 -0.105839 19.45420 12.78242 8.58166 -0.057717 -0.006401 -0.012812 20.57687 12.35962 7.29739 0.130323 -0.011845 -0.056313 18.69917 12.49265 4.79407 0.078267 0.170231 -0.086521 16.66773 11.38135 8.54934 0.001525 0.004543 0.188711 15.97197 10.87796 6.99749 0.145618 -0.019376 0.000855 16.23539 12.61168 7.32651 0.159161 -0.294590 0.065678 18.05936 16.49743 7.03683 0.000385 -0.040402 0.044067 18.13909 15.59957 8.57930 -0.014664 0.009874 -0.034440 17.12170 15.00511 7.24813 -0.022510 0.009488 0.025508 19.61510 15.01378 4.58982 0.134338 0.378278 -0.298018 20.94602 16.01010 7.71539 -0.017956 -0.579121 -0.548747 19.65468 8.31956 5.25106 -0.049942 0.000104 0.150852 20.47543 8.00761 7.52312 -0.006379 -0.001331 0.054164 16.10340 5.74322 6.13636 -0.007114 0.048948 0.067841 17.11034 7.24947 4.44486 0.059697 -0.173665 0.317531 16.10281 8.30408 8.64940 -0.060032 0.098539 0.159553 16.68668 5.93481 8.74172 0.023873 -0.051975 0.167902 18.45694 8.56188 10.08398 1.879650 10.879492 2.065387 19.00326 7.16536 10.05481 7.278857 -5.653531 1.453149 19.17833 5.36432 4.41665 -1.646567 -0.277826 1.363940 18.70701 4.38210 5.73170 -0.388311 0.665410 -0.443549 ----------------------------------------------------------------------------------- total drift: 0.053133 -0.022720 0.019337 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -381.9218710882 eV energy without entropy= -381.9611637551 energy(sigma->0) = -381.93496864 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.490 0.013 2.175 2 0.672 1.508 0.017 2.197 3 0.671 1.501 0.017 2.189 4 0.671 1.492 0.013 2.177 5 0.672 1.503 0.017 2.192 6 0.672 1.505 0.017 2.193 7 0.668 0.968 0.341 1.977 8 0.672 0.958 0.319 1.949 9 0.676 0.944 0.250 1.870 10 0.676 0.969 0.231 1.876 11 0.681 0.987 0.236 1.905 12 0.665 0.952 0.329 1.945 13 0.673 0.963 0.320 1.956 14 0.674 0.969 0.279 1.922 15 0.680 0.997 0.254 1.931 16 0.678 0.954 0.209 1.841 17 1.245 2.941 0.010 4.196 18 1.236 2.967 0.005 4.208 19 1.241 2.953 0.010 4.204 20 1.244 2.945 0.010 4.199 21 1.244 2.950 0.010 4.204 22 1.234 2.977 0.005 4.216 23 1.241 2.959 0.010 4.210 24 1.245 2.936 0.010 4.192 25 0.974 2.182 0.006 3.161 26 0.962 2.236 0.014 3.212 27 0.961 2.228 0.013 3.202 28 0.974 2.200 0.006 3.180 29 0.982 2.389 0.022 3.393 30 0.964 2.205 0.012 3.182 31 0.160 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 33 0.145 0.006 0.000 0.151 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.163 0.002 0.000 0.166 37 0.161 0.002 0.000 0.163 38 0.161 0.002 0.000 0.163 39 0.161 0.002 0.000 0.163 40 0.153 0.006 0.000 0.160 41 0.154 0.006 0.000 0.160 42 0.150 0.001 0.000 0.150 43 0.153 0.001 0.000 0.154 44 0.149 0.001 0.000 0.149 45 0.151 0.001 0.000 0.152 46 0.153 0.001 0.000 0.154 47 0.154 0.001 0.000 0.154 48 0.157 0.004 0.000 0.161 49 0.162 0.004 0.000 0.166 50 0.156 0.004 0.000 0.160 51 0.161 0.004 0.000 0.165 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 0.156 55 0.163 0.002 0.000 0.165 56 0.160 0.002 0.000 0.163 57 0.160 0.002 0.000 0.162 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 0.157 0.006 0.000 0.164 62 0.150 0.005 0.000 0.156 63 0.151 0.001 0.000 0.151 64 0.153 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.149 0.001 0.000 0.150 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.153 69 0.215 0.008 0.001 0.223 70 0.207 0.007 0.001 0.215 71 0.146 0.003 0.000 0.150 72 0.155 0.004 0.000 0.159 -------------------------------------------------- tot 33.18 55.84 3.01 92.04 total amount of memory used by VASP MPI-rank0 563004. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7972. 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): 667.311 User time (sec): 585.664 System time (sec): 81.647 Elapsed time (sec): 668.443 Maximum memory used (kb): 1304640. Average memory used (kb): N/A Minor page faults: 378896 Major page faults: 0 Voluntary context switches: 13765