vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 11:48:54 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 1.11 8 1.86 7 1.88 2 0.263 0.397 0.272- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.133 0.456 0.221- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.652 0.640 0.493- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.557 0.581 0.506- 57 1.10 55 1.10 56 1.10 12 1.86 6 0.599 0.776 0.492- 60 1.10 59 1.10 58 1.10 13 1.88 7 0.265 0.490 0.277- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.164 0.536 0.238- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.356 0.540 0.354- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.443 0.474 0.348- 45 1.50 44 1.50 27 1.73 25 1.74 11 0.370 0.422 0.478- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.612 0.575 0.449- 22 1.65 21 1.66 5 1.86 4 1.88 13 0.648 0.726 0.447- 24 1.67 23 1.67 4 1.86 6 1.88 14 0.641 0.422 0.442- 64 1.49 63 1.49 22 1.64 28 1.74 15 0.575 0.321 0.371- 66 1.49 65 1.49 30 1.73 28 1.76 16 0.570 0.366 0.566- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.277 0.520 0.178- 33 0.98 7 1.65 18 0.304 0.512 0.348- 9 1.65 7 1.65 19 0.189 0.563 0.144- 40 0.97 8 1.68 20 0.129 0.596 0.267- 41 0.97 8 1.67 21 0.604 0.584 0.341- 54 0.98 12 1.66 22 0.632 0.500 0.470- 14 1.64 12 1.65 23 0.644 0.714 0.337- 61 0.97 13 1.67 24 0.694 0.769 0.463- 62 0.97 13 1.67 25 0.390 0.476 0.394- 10 1.74 9 1.75 11 1.76 26 0.341 0.460 0.564- 49 1.02 48 1.02 11 1.72 27 0.460 0.556 0.346- 51 1.02 50 1.02 10 1.73 28 0.595 0.371 0.460- 14 1.74 15 1.76 16 1.76 29 0.605 0.385 0.653- 69 1.02 70 1.02 16 1.72 30 0.610 0.258 0.333- 72 1.02 71 1.02 15 1.73 31 0.200 0.499 0.378- 1 1.10 32 0.219 0.578 0.342- 1 1.11 33 0.252 0.543 0.148- 17 0.98 34 0.257 0.373 0.337- 2 1.10 35 0.295 0.377 0.245- 2 1.10 36 0.236 0.380 0.226- 2 1.10 37 0.106 0.463 0.171- 3 1.10 38 0.117 0.439 0.283- 3 1.10 39 0.155 0.416 0.198- 3 1.10 40 0.170 0.586 0.101- 19 0.97 41 0.101 0.583 0.293- 20 0.97 42 0.372 0.561 0.264- 9 1.49 43 0.355 0.599 0.416- 9 1.49 44 0.470 0.426 0.403- 10 1.50 45 0.445 0.451 0.253- 10 1.50 46 0.339 0.373 0.439- 11 1.49 47 0.410 0.389 0.517- 11 1.49 48 0.310 0.476 0.552- 26 1.02 49 0.357 0.491 0.607- 26 1.02 50 0.489 0.567 0.310- 27 1.02 51 0.461 0.581 0.405- 27 1.02 52 0.647 0.641 0.566- 4 1.10 53 0.687 0.623 0.481- 4 1.10 54 0.618 0.624 0.315- 21 0.98 55 0.559 0.575 0.579- 5 1.10 56 0.538 0.538 0.479- 5 1.10 57 0.540 0.627 0.489- 5 1.10 58 0.598 0.826 0.463- 6 1.10 59 0.602 0.781 0.565- 6 1.10 60 0.567 0.752 0.477- 6 1.10 61 0.651 0.752 0.299- 23 0.97 62 0.695 0.803 0.509- 24 0.97 63 0.652 0.417 0.346- 14 1.49 64 0.680 0.400 0.497- 14 1.49 65 0.533 0.289 0.404- 15 1.49 66 0.567 0.364 0.291- 15 1.49 67 0.532 0.414 0.574- 16 1.49 68 0.554 0.296 0.578- 16 1.49 69 0.612 0.434 0.668- 29 1.02 70 0.632 0.356 0.667- 29 1.02 71 0.634 0.269 0.288- 30 1.02 72 0.619 0.219 0.373- 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) 0.211303450 0.527565100 0.318722380 0.262914250 0.396605520 0.271647750 0.132833470 0.456405270 0.220900320 0.652334430 0.639805300 0.493224840 0.557283650 0.580513760 0.505645150 0.599334570 0.775536370 0.491855800 0.264805550 0.489784000 0.277165610 0.164477280 0.536022390 0.238450130 0.355812990 0.540331030 0.353642190 0.442994370 0.473991870 0.347993170 0.370477260 0.422218430 0.478237060 0.612430160 0.575430190 0.449476720 0.647635960 0.726064050 0.447336240 0.640674140 0.421806190 0.442398720 0.574970310 0.321325790 0.370991070 0.570131200 0.365836500 0.566441610 0.276972410 0.520219260 0.177619100 0.304245100 0.512063900 0.348042330 0.188554870 0.562578550 0.144097300 0.129030970 0.596491360 0.267472680 0.604380570 0.583985340 0.340860540 0.632380010 0.500217380 0.470454260 0.643992400 0.713926150 0.337192660 0.694481800 0.769284730 0.462628850 0.389864710 0.476197070 0.394249540 0.341397350 0.460074560 0.563579290 0.460430910 0.556344060 0.345738480 0.594666300 0.370637450 0.459811910 0.605205810 0.385117930 0.653376030 0.609632610 0.258272370 0.333209590 0.199687770 0.499436630 0.377634170 0.219493490 0.578427280 0.342408730 0.252081670 0.543069590 0.148393470 0.257433750 0.373336270 0.337142330 0.294523460 0.377312810 0.244849360 0.236175050 0.380077720 0.226463760 0.106376880 0.463045570 0.170864630 0.117147420 0.439307540 0.283289220 0.154849740 0.416029090 0.197600680 0.169862760 0.585662360 0.101317440 0.100708590 0.583063090 0.292687010 0.372340810 0.560596440 0.264219350 0.355143590 0.598588510 0.415858390 0.469832350 0.426318820 0.403347080 0.444993560 0.450667870 0.253336120 0.339199570 0.372626940 0.438674890 0.410263400 0.388602030 0.516955980 0.309727040 0.476271990 0.552309260 0.357001350 0.491006190 0.607408750 0.488696910 0.567065340 0.310498330 0.461277660 0.580688790 0.405365230 0.647428300 0.641089800 0.566064010 0.686902320 0.623110790 0.481451990 0.618193500 0.623880600 0.314977030 0.558560320 0.575364730 0.578767120 0.537864980 0.538335930 0.478599410 0.540017010 0.627177610 0.488956250 0.598477660 0.826110420 0.462705580 0.601556860 0.781317620 0.564744060 0.567075140 0.751774740 0.477299850 0.650719280 0.751503160 0.298530370 0.694721370 0.802838930 0.509367100 0.651769060 0.416820340 0.345540250 0.679546050 0.400485190 0.497350180 0.533236380 0.289260440 0.403908040 0.566800480 0.363985300 0.291370280 0.532351340 0.414194190 0.573864800 0.553503780 0.295946000 0.577695830 0.611531640 0.433823570 0.667604950 0.632330240 0.356391030 0.666795760 0.634047750 0.268697090 0.288132470 0.618578650 0.219342690 0.372997350 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) 0.21130345 0.52756510 0.31872238 0.26291425 0.39660552 0.27164775 0.13283347 0.45640527 0.22090032 0.65233443 0.63980530 0.49322484 0.55728365 0.58051376 0.50564515 0.59933457 0.77553637 0.49185580 0.26480555 0.48978400 0.27716561 0.16447728 0.53602239 0.23845013 0.35581299 0.54033103 0.35364219 0.44299437 0.47399187 0.34799317 0.37047726 0.42221843 0.47823706 0.61243016 0.57543019 0.44947672 0.64763596 0.72606405 0.44733624 0.64067414 0.42180619 0.44239872 0.57497031 0.32132579 0.37099107 0.57013120 0.36583650 0.56644161 0.27697241 0.52021926 0.17761910 0.30424510 0.51206390 0.34804233 0.18855487 0.56257855 0.14409730 0.12903097 0.59649136 0.26747268 0.60438057 0.58398534 0.34086054 0.63238001 0.50021738 0.47045426 0.64399240 0.71392615 0.33719266 0.69448180 0.76928473 0.46262885 0.38986471 0.47619707 0.39424954 0.34139735 0.46007456 0.56357929 0.46043091 0.55634406 0.34573848 0.59466630 0.37063745 0.45981191 0.60520581 0.38511793 0.65337603 0.60963261 0.25827237 0.33320959 0.19968777 0.49943663 0.37763417 0.21949349 0.57842728 0.34240873 0.25208167 0.54306959 0.14839347 0.25743375 0.37333627 0.33714233 0.29452346 0.37731281 0.24484936 0.23617505 0.38007772 0.22646376 0.10637688 0.46304557 0.17086463 0.11714742 0.43930754 0.28328922 0.15484974 0.41602909 0.19760068 0.16986276 0.58566236 0.10131744 0.10070859 0.58306309 0.29268701 0.37234081 0.56059644 0.26421935 0.35514359 0.59858851 0.41585839 0.46983235 0.42631882 0.40334708 0.44499356 0.45066787 0.25333612 0.33919957 0.37262694 0.43867489 0.41026340 0.38860203 0.51695598 0.30972704 0.47627199 0.55230926 0.35700135 0.49100619 0.60740875 0.48869691 0.56706534 0.31049833 0.46127766 0.58068879 0.40536523 0.64742830 0.64108980 0.56606401 0.68690232 0.62311079 0.48145199 0.61819350 0.62388060 0.31497703 0.55856032 0.57536473 0.57876712 0.53786498 0.53833593 0.47859941 0.54001701 0.62717761 0.48895625 0.59847766 0.82611042 0.46270558 0.60155686 0.78131762 0.56474406 0.56707514 0.75177474 0.47729985 0.65071928 0.75150316 0.29853037 0.69472137 0.80283893 0.50936710 0.65176906 0.41682034 0.34554025 0.67954605 0.40048519 0.49735018 0.53323638 0.28926044 0.40390804 0.56680048 0.36398530 0.29137028 0.53235134 0.41419419 0.57386480 0.55350378 0.29594600 0.57769583 0.61153164 0.43382357 0.66760495 0.63233024 0.35639103 0.66679576 0.63404775 0.26869709 0.28813247 0.61857865 0.21934269 0.37299735 position of ions in cartesian coordinates (Angst): 6.33910350 10.55130200 4.78083570 7.88742750 7.93211040 4.07471625 3.98500410 9.12810540 3.31350480 19.57003290 12.79610600 7.39837260 16.71850950 11.61027520 7.58467725 17.98003710 15.51072740 7.37783700 7.94416650 9.79568000 4.15748415 4.93431840 10.72044780 3.57675195 10.67438970 10.80662060 5.30463285 13.28983110 9.47983740 5.21989755 11.11431780 8.44436860 7.17355590 18.37290480 11.50860380 6.74215080 19.42907880 14.52128100 6.71004360 19.22022420 8.43612380 6.63598080 17.24910930 6.42651580 5.56486605 17.10393600 7.31673000 8.49662415 8.30917230 10.40438520 2.66428650 9.12735300 10.24127800 5.22063495 5.65664610 11.25157100 2.16145950 3.87092910 11.92982720 4.01209020 18.13141710 11.67970680 5.11290810 18.97140030 10.00434760 7.05681390 19.31977200 14.27852300 5.05788990 20.83445400 15.38569460 6.93943275 11.69594130 9.52394140 5.91374310 10.24192050 9.20149120 8.45368935 13.81292730 11.12688120 5.18607720 17.83998900 7.41274900 6.89717865 18.15617430 7.70235860 9.80064045 18.28897830 5.16544740 4.99814385 5.99063310 9.98873260 5.66451255 6.58480470 11.56854560 5.13613095 7.56245010 10.86139180 2.22590205 7.72301250 7.46672540 5.05713495 8.83570380 7.54625620 3.67274040 7.08525150 7.60155440 3.39695640 3.19130640 9.26091140 2.56296945 3.51442260 8.78615080 4.24933830 4.64549220 8.32058180 2.96401020 5.09588280 11.71324720 1.51976160 3.02125770 11.66126180 4.39030515 11.17022430 11.21192880 3.96329025 10.65430770 11.97177020 6.23787585 14.09497050 8.52637640 6.05020620 13.34980680 9.01335740 3.80004180 10.17598710 7.45253880 6.58012335 12.30790200 7.77204060 7.75433970 9.29181120 9.52543980 8.28463890 10.71004050 9.82012380 9.11113125 14.66090730 11.34130680 4.65747495 13.83832980 11.61377580 6.08047845 19.42284900 12.82179600 8.49096015 20.60706960 12.46221580 7.22177985 18.54580500 12.47761200 4.72465545 16.75680960 11.50729460 8.68150680 16.13594940 10.76671860 7.17899115 16.20051030 12.54355220 7.33434375 17.95432980 16.52220840 6.94058370 18.04670580 15.62635240 8.47116090 17.01225420 15.03549480 7.15949775 19.52157840 15.03006320 4.47795555 20.84164110 16.05677860 7.64050650 19.55307180 8.33640680 5.18310375 20.38638150 8.00970380 7.46025270 15.99709140 5.78520880 6.05862060 17.00401440 7.27970600 4.37055420 15.97054020 8.28388380 8.60797200 16.60511340 5.91892000 8.66543745 18.34594920 8.67647140 10.01407425 18.96990720 7.12782060 10.00193640 19.02143250 5.37394180 4.32198705 18.55735950 4.38685380 5.59496025 -------------------------------------------------------------------------------------------------------- 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 2380 Maximum index for augmentation-charges 1421 (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) : 0.1448274E+04 (-0.4420938E+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 = 14374.19348007 -Hartree energ DENC = -19891.69005994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.87866439 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01525844 eigenvalues EBANDS = -1103.97297505 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.27432009 eV energy without entropy = 1448.25906165 energy(sigma->0) = 1448.26923395 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1217514E+04 (-0.1140379E+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 = 14374.19348007 -Hartree energ DENC = -19891.69005994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.87866439 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04599291 eigenvalues EBANDS = -2321.51724921 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 230.76078041 eV energy without entropy = 230.71478750 energy(sigma->0) = 230.74544944 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5952701E+03 (-0.5919596E+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 = 14374.19348007 -Hartree energ DENC = -19891.69005994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.87866439 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03191435 eigenvalues EBANDS = -2916.77325871 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.50930765 eV energy without entropy = -364.54122200 energy(sigma->0) = -364.51994577 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6893208E+02 (-0.6868004E+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 = 14374.19348007 -Hartree energ DENC = -19891.69005994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.87866439 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03685672 eigenvalues EBANDS = -2985.71027895 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.44138552 eV energy without entropy = -433.47824224 energy(sigma->0) = -433.45367109 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1544088E+01 (-0.1541586E+01) number of electron 184.0000046 magnetization augmentation part 8.2863932 magnetization Broyden mixing: rms(total) = 0.42653E+01 rms(broyden)= 0.42629E+01 rms(prec ) = 0.44254E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14374.19348007 -Hartree energ DENC = -19891.69005994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.87866439 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03749653 eigenvalues EBANDS = -2987.25500695 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.98547372 eV energy without entropy = -435.02297024 energy(sigma->0) = -434.99797256 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4596215E+02 (-0.1489407E+02) number of electron 184.0000037 magnetization augmentation part 6.3864858 magnetization Broyden mixing: rms(total) = 0.20809E+01 rms(broyden)= 0.20801E+01 rms(prec ) = 0.21191E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1505 1.1505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14374.19348007 -Hartree energ DENC = -20320.49971425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.19614334 PAW double counting = 10132.47371686 -9986.98715250 entropy T*S EENTRO = 0.03429818 eigenvalues EBANDS = -2532.67579796 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.02332065 eV energy without entropy = -389.05761883 energy(sigma->0) = -389.03475338 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3475334E+01 (-0.1305582E+01) number of electron 184.0000037 magnetization augmentation part 6.0968943 magnetization Broyden mixing: rms(total) = 0.10402E+01 rms(broyden)= 0.10400E+01 rms(prec ) = 0.10653E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2898 1.2898 1.2898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14374.19348007 -Hartree energ DENC = -20462.96213987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.39431156 PAW double counting = 15032.94559670 -14888.17499559 entropy T*S EENTRO = 0.02299560 eigenvalues EBANDS = -2394.20894049 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.54798642 eV energy without entropy = -385.57098202 energy(sigma->0) = -385.55565162 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1470370E+01 (-0.1951095E+00) number of electron 184.0000036 magnetization augmentation part 6.1902284 magnetization Broyden mixing: rms(total) = 0.42907E+00 rms(broyden)= 0.42901E+00 rms(prec ) = 0.44867E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4688 2.2642 1.0711 1.0711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14374.19348007 -Hartree energ DENC = -20536.64148817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.40193277 PAW double counting = 17263.49435427 -17118.93693771 entropy T*S EENTRO = 0.03968064 eigenvalues EBANDS = -2322.87034362 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.07761614 eV energy without entropy = -384.11729679 energy(sigma->0) = -384.09084302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5492975E+00 (-0.1268238E+00) number of electron 184.0000037 magnetization augmentation part 6.1668515 magnetization Broyden mixing: rms(total) = 0.10517E+00 rms(broyden)= 0.10503E+00 rms(prec ) = 0.12502E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3247 2.3211 1.0556 1.0556 0.8667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14374.19348007 -Hartree energ DENC = -20619.45792198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.51107363 PAW double counting = 18925.49043144 -18781.22998829 entropy T*S EENTRO = 0.02900071 eigenvalues EBANDS = -2243.30609984 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52831865 eV energy without entropy = -383.55731937 energy(sigma->0) = -383.53798556 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6572854E-01 (-0.1181315E-01) number of electron 184.0000037 magnetization augmentation part 6.1552365 magnetization Broyden mixing: rms(total) = 0.88636E-01 rms(broyden)= 0.88595E-01 rms(prec ) = 0.10525E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2635 2.2819 1.2106 0.9134 0.9558 0.9558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14374.19348007 -Hartree energ DENC = -20639.37991659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.09887441 PAW double counting = 19029.28862219 -18885.00983735 entropy T*S EENTRO = 0.04066156 eigenvalues EBANDS = -2223.93618001 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46259011 eV energy without entropy = -383.50325167 energy(sigma->0) = -383.47614396 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2873185E-01 (-0.1007227E-01) number of electron 184.0000036 magnetization augmentation part 6.1498387 magnetization Broyden mixing: rms(total) = 0.75427E-01 rms(broyden)= 0.75285E-01 rms(prec ) = 0.90924E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2275 2.1272 1.7691 1.0716 1.0716 0.6627 0.6627 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14374.19348007 -Hartree energ DENC = -20651.63279144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.28785490 PAW double counting = 19018.98432209 -18874.65146973 entropy T*S EENTRO = 0.04253789 eigenvalues EBANDS = -2211.89949763 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43385826 eV energy without entropy = -383.47639615 energy(sigma->0) = -383.44803756 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2450550E-01 (-0.5834184E-02) number of electron 184.0000037 magnetization augmentation part 6.1514137 magnetization Broyden mixing: rms(total) = 0.44391E-01 rms(broyden)= 0.44270E-01 rms(prec ) = 0.59244E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2678 2.2489 2.2489 1.1458 1.1458 0.9469 0.5693 0.5693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14374.19348007 -Hartree energ DENC = -20666.46214957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.53034747 PAW double counting = 19002.67039791 -18858.28684264 entropy T*S EENTRO = 0.04593238 eigenvalues EBANDS = -2197.34222397 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40935276 eV energy without entropy = -383.45528513 energy(sigma->0) = -383.42466355 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) : 0.3886918E-03 (-0.1861963E-01) number of electron 184.0000036 magnetization augmentation part 6.1484541 magnetization Broyden mixing: rms(total) = 0.87923E-01 rms(broyden)= 0.87765E-01 rms(prec ) = 0.10003E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2518 2.5230 2.5230 1.0966 1.0966 0.8542 0.7721 0.7721 0.3769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14374.19348007 -Hartree energ DENC = -20682.21900579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.80617377 PAW double counting = 19006.69292513 -18862.27542428 entropy T*S EENTRO = 0.04549766 eigenvalues EBANDS = -2181.89431622 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40896406 eV energy without entropy = -383.45446173 energy(sigma->0) = -383.42412995 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1653818E-01 (-0.6402199E-02) number of electron 184.0000036 magnetization augmentation part 6.1475890 magnetization Broyden mixing: rms(total) = 0.45288E-01 rms(broyden)= 0.45139E-01 rms(prec ) = 0.52455E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1526 2.5581 2.5581 1.0929 1.0929 0.8795 0.6979 0.6979 0.3977 0.3977 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14374.19348007 -Hartree energ DENC = -20695.02071107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.01069690 PAW double counting = 19001.58429824 -18857.14768810 entropy T*S EENTRO = 0.04764763 eigenvalues EBANDS = -2169.30185514 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39242588 eV energy without entropy = -383.44007351 energy(sigma->0) = -383.40830842 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2606794E-03 (-0.8104550E-03) number of electron 184.0000036 magnetization augmentation part 6.1458259 magnetization Broyden mixing: rms(total) = 0.27431E-01 rms(broyden)= 0.27403E-01 rms(prec ) = 0.34974E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1652 2.6864 2.6864 1.1045 1.1045 0.9443 0.7860 0.7860 0.5821 0.5821 0.3896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14374.19348007 -Hartree energ DENC = -20697.81946642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.03680749 PAW double counting = 18990.91360840 -18846.47367025 entropy T*S EENTRO = 0.04915790 eigenvalues EBANDS = -2166.53430935 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39268656 eV energy without entropy = -383.44184446 energy(sigma->0) = -383.40907253 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3382966E-02 (-0.6011742E-03) number of electron 184.0000037 magnetization augmentation part 6.1457660 magnetization Broyden mixing: rms(total) = 0.15853E-01 rms(broyden)= 0.15794E-01 rms(prec ) = 0.22987E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1717 2.9118 2.6078 1.1608 1.1608 0.6761 0.6761 0.8486 0.8486 0.8886 0.7110 0.3981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14374.19348007 -Hartree energ DENC = -20705.58495701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11670564 PAW double counting = 18974.66896080 -18830.21750402 entropy T*S EENTRO = 0.05163980 eigenvalues EBANDS = -2158.86610040 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39606953 eV energy without entropy = -383.44770933 energy(sigma->0) = -383.41328279 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.7210501E-02 (-0.4501253E-03) number of electron 184.0000037 magnetization augmentation part 6.1451717 magnetization Broyden mixing: rms(total) = 0.13559E-01 rms(broyden)= 0.13545E-01 rms(prec ) = 0.18336E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1998 3.3809 2.5608 1.3233 1.3233 1.0274 0.9647 0.9647 0.6070 0.6070 0.6284 0.6284 0.3822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14374.19348007 -Hartree energ DENC = -20712.15024197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16964734 PAW double counting = 18963.93720161 -18819.48192054 entropy T*S EENTRO = 0.05075884 eigenvalues EBANDS = -2152.36391097 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40328003 eV energy without entropy = -383.45403887 energy(sigma->0) = -383.42019964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7276610E-02 (-0.2834407E-03) number of electron 184.0000037 magnetization augmentation part 6.1447359 magnetization Broyden mixing: rms(total) = 0.22325E-01 rms(broyden)= 0.22305E-01 rms(prec ) = 0.25392E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1834 3.4292 2.5099 1.0871 1.0871 1.1617 1.1617 1.0450 0.6523 0.6523 0.7341 0.7362 0.7362 0.3913 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14374.19348007 -Hartree energ DENC = -20718.40624382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21385029 PAW double counting = 18949.78321909 -18805.32158455 entropy T*S EENTRO = 0.05017460 eigenvalues EBANDS = -2146.16515792 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41055664 eV energy without entropy = -383.46073124 energy(sigma->0) = -383.42728150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 390 total energy-change (2. order) :-0.2226154E-02 (-0.1988731E-03) number of electron 184.0000037 magnetization augmentation part 6.1450850 magnetization Broyden mixing: rms(total) = 0.16395E-01 rms(broyden)= 0.16368E-01 rms(prec ) = 0.19315E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2297 4.0410 2.5343 1.5612 1.4710 1.0812 1.0812 0.8386 0.8386 0.7486 0.7486 0.6183 0.6183 0.6438 0.3914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14374.19348007 -Hartree energ DENC = -20719.78325073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22784946 PAW double counting = 18951.65460559 -18807.19316236 entropy T*S EENTRO = 0.05191077 eigenvalues EBANDS = -2144.80592119 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41278279 eV energy without entropy = -383.46469356 energy(sigma->0) = -383.43008638 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.9294829E-02 (-0.1830828E-03) number of electron 184.0000037 magnetization augmentation part 6.1442475 magnetization Broyden mixing: rms(total) = 0.10577E-01 rms(broyden)= 0.10551E-01 rms(prec ) = 0.12131E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2861 4.7923 2.5773 2.2675 1.2516 1.0146 1.0146 0.9552 0.9552 0.8174 0.8174 0.6284 0.6284 0.5903 0.5903 0.3910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14374.19348007 -Hartree energ DENC = -20725.88194527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26311024 PAW double counting = 18947.21043675 -18802.74840339 entropy T*S EENTRO = 0.05111966 eigenvalues EBANDS = -2138.75158128 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42207762 eV energy without entropy = -383.47319728 energy(sigma->0) = -383.43911751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4812444E-02 (-0.1177129E-03) number of electron 184.0000037 magnetization augmentation part 6.1441659 magnetization Broyden mixing: rms(total) = 0.11280E-01 rms(broyden)= 0.11258E-01 rms(prec ) = 0.12519E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3019 5.1808 2.4888 2.4888 1.1957 1.1957 1.0742 1.0742 1.0094 0.7653 0.7653 0.6109 0.6109 0.6738 0.6738 0.6317 0.3908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14374.19348007 -Hartree energ DENC = -20728.21371656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27078163 PAW double counting = 18946.31265168 -18801.84972076 entropy T*S EENTRO = 0.05023497 eigenvalues EBANDS = -2136.43230669 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42689006 eV energy without entropy = -383.47712503 energy(sigma->0) = -383.44363505 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4900159E-02 (-0.4422640E-04) number of electron 184.0000037 magnetization augmentation part 6.1444959 magnetization Broyden mixing: rms(total) = 0.33487E-02 rms(broyden)= 0.33118E-02 rms(prec ) = 0.42714E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3537 5.9606 2.6249 2.4895 1.2676 1.2676 1.0812 1.0812 1.0401 1.0401 0.6184 0.6184 0.6679 0.6679 0.7443 0.7443 0.7074 0.3908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14374.19348007 -Hartree energ DENC = -20729.43301732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27045424 PAW double counting = 18950.70124846 -18806.23789808 entropy T*S EENTRO = 0.05093411 eigenvalues EBANDS = -2135.21869730 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43179022 eV energy without entropy = -383.48272433 energy(sigma->0) = -383.44876826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4510464E-02 (-0.3857259E-04) number of electron 184.0000037 magnetization augmentation part 6.1444661 magnetization Broyden mixing: rms(total) = 0.42461E-02 rms(broyden)= 0.42363E-02 rms(prec ) = 0.49115E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3648 6.1652 2.7184 2.2595 1.6895 1.2057 1.2057 1.2414 1.2414 0.9155 0.8214 0.8214 0.6153 0.6153 0.6582 0.6582 0.6719 0.6719 0.3908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14374.19348007 -Hartree energ DENC = -20730.60009120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26701664 PAW double counting = 18952.39233955 -18807.92734075 entropy T*S EENTRO = 0.05089042 eigenvalues EBANDS = -2134.05430101 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43630069 eV energy without entropy = -383.48719111 energy(sigma->0) = -383.45326416 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.3321462E-02 (-0.2061147E-04) number of electron 184.0000037 magnetization augmentation part 6.1446200 magnetization Broyden mixing: rms(total) = 0.32965E-02 rms(broyden)= 0.32870E-02 rms(prec ) = 0.37935E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4475 6.8925 3.1303 2.3727 1.8922 1.8922 1.1840 1.0310 1.0310 0.9956 0.9956 0.8796 0.8796 0.6165 0.6165 0.6664 0.6664 0.6848 0.6848 0.3908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14374.19348007 -Hartree energ DENC = -20730.97811225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26083008 PAW double counting = 18953.93753083 -18809.47186460 entropy T*S EENTRO = 0.05114768 eigenvalues EBANDS = -2133.67433956 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43962215 eV energy without entropy = -383.49076983 energy(sigma->0) = -383.45667138 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2532026E-02 (-0.1378466E-04) number of electron 184.0000037 magnetization augmentation part 6.1443572 magnetization Broyden mixing: rms(total) = 0.16751E-02 rms(broyden)= 0.16664E-02 rms(prec ) = 0.19440E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4718 7.2449 3.7345 2.3518 2.3518 1.2008 1.2008 1.2759 1.2759 0.9721 0.9587 0.9587 0.7891 0.7891 0.6173 0.6173 0.6745 0.6745 0.6790 0.6790 0.3908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14374.19348007 -Hartree energ DENC = -20731.51443035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25831692 PAW double counting = 18955.19566219 -18810.73030304 entropy T*S EENTRO = 0.05089710 eigenvalues EBANDS = -2133.13748266 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44215417 eV energy without entropy = -383.49305127 energy(sigma->0) = -383.45911987 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1341003E-02 (-0.6159731E-05) number of electron 184.0000037 magnetization augmentation part 6.1443738 magnetization Broyden mixing: rms(total) = 0.18569E-02 rms(broyden)= 0.18549E-02 rms(prec ) = 0.21070E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4768 7.5522 3.8633 2.3009 2.3009 1.4143 1.4143 1.2444 1.2444 1.0388 1.0388 0.8846 0.8846 0.6167 0.6167 0.6677 0.6677 0.7742 0.7742 0.3908 0.6620 0.6620 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14374.19348007 -Hartree energ DENC = -20731.63263955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25531070 PAW double counting = 18956.23316014 -18811.76784084 entropy T*S EENTRO = 0.05104272 eigenvalues EBANDS = -2133.01771402 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44349518 eV energy without entropy = -383.49453790 energy(sigma->0) = -383.46050942 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.3832564E-03 (-0.1710027E-05) number of electron 184.0000037 magnetization augmentation part 6.1443976 magnetization Broyden mixing: rms(total) = 0.20531E-02 rms(broyden)= 0.20525E-02 rms(prec ) = 0.23411E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5312 7.8676 4.3147 2.4544 2.4544 1.8242 1.8242 1.1404 1.1404 0.9526 0.9526 1.0276 1.0276 0.6170 0.6170 0.6724 0.6724 0.8696 0.7654 0.7654 0.6678 0.6678 0.3908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14374.19348007 -Hartree energ DENC = -20731.70292125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25465608 PAW double counting = 18955.52264703 -18811.05743572 entropy T*S EENTRO = 0.05105240 eigenvalues EBANDS = -2132.94706264 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44387843 eV energy without entropy = -383.49493083 energy(sigma->0) = -383.46089590 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.7262687E-03 (-0.5242256E-05) number of electron 184.0000037 magnetization augmentation part 6.1443522 magnetization Broyden mixing: rms(total) = 0.11501E-02 rms(broyden)= 0.11393E-02 rms(prec ) = 0.12744E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5416 8.1530 4.6581 2.6064 2.6064 1.7855 1.7855 1.2191 1.2191 1.1075 1.1075 0.8885 0.8885 0.9747 0.6170 0.6170 0.6703 0.6703 0.3908 0.7426 0.7426 0.7199 0.6434 0.6434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14374.19348007 -Hartree energ DENC = -20731.77132251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25348811 PAW double counting = 18954.62716934 -18810.16203198 entropy T*S EENTRO = 0.05089792 eigenvalues EBANDS = -2132.87799125 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44460470 eV energy without entropy = -383.49550262 energy(sigma->0) = -383.46157068 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1551446E-03 (-0.7605723E-06) number of electron 184.0000037 magnetization augmentation part 6.1443123 magnetization Broyden mixing: rms(total) = 0.13201E-02 rms(broyden)= 0.13183E-02 rms(prec ) = 0.14731E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5103 8.1769 4.6893 2.6239 2.6239 1.7363 1.7363 1.2565 1.2565 1.1527 1.1527 0.9077 0.9077 0.9394 0.6169 0.6169 0.6690 0.6690 0.7672 0.7672 0.3908 0.6721 0.6721 0.6231 0.6231 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14374.19348007 -Hartree energ DENC = -20731.79791034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25364833 PAW double counting = 18954.68305444 -18810.21788098 entropy T*S EENTRO = 0.05083664 eigenvalues EBANDS = -2132.85169361 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44475985 eV energy without entropy = -383.49559648 energy(sigma->0) = -383.46170539 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.6001619E-04 (-0.2629871E-06) number of electron 184.0000037 magnetization augmentation part 6.1443045 magnetization Broyden mixing: rms(total) = 0.91160E-03 rms(broyden)= 0.91131E-03 rms(prec ) = 0.10203E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5633 8.4038 5.1349 2.7915 2.7915 1.8627 1.5464 1.5464 1.3966 1.1736 1.1736 1.0215 1.0215 0.6170 0.6170 0.9303 0.8778 0.8778 0.6718 0.6718 0.7621 0.7621 0.3908 0.6718 0.6718 0.6971 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14374.19348007 -Hartree energ DENC = -20731.80382925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25366211 PAW double counting = 18954.78971818 -18810.32453806 entropy T*S EENTRO = 0.05084898 eigenvalues EBANDS = -2132.84586750 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44481986 eV energy without entropy = -383.49566885 energy(sigma->0) = -383.46176952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1541046E-03 (-0.8554749E-06) number of electron 184.0000037 magnetization augmentation part 6.1443112 magnetization Broyden mixing: rms(total) = 0.36284E-03 rms(broyden)= 0.35667E-03 rms(prec ) = 0.39804E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5667 8.5076 5.5214 2.7049 2.5985 2.0386 2.0386 1.3976 1.3976 1.2542 1.2542 0.6170 0.6170 0.9269 0.9269 0.6722 0.6722 0.9823 0.9823 0.7771 0.7771 0.3908 0.8003 0.8003 0.7590 0.6601 0.6601 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14374.19348007 -Hartree energ DENC = -20731.81953484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25366272 PAW double counting = 18954.86981303 -18810.40467926 entropy T*S EENTRO = 0.05091484 eigenvalues EBANDS = -2132.83033613 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44497397 eV energy without entropy = -383.49588881 energy(sigma->0) = -383.46194558 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3342890E-04 (-0.2168959E-06) number of electron 184.0000037 magnetization augmentation part 6.1443054 magnetization Broyden mixing: rms(total) = 0.49216E-03 rms(broyden)= 0.49154E-03 rms(prec ) = 0.54499E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5802 8.5283 5.7124 2.6795 2.6795 2.4348 2.4348 1.3908 1.3908 1.0355 1.0355 1.1363 1.1069 1.1069 0.6170 0.6170 0.8779 0.8779 0.6716 0.6716 0.3908 0.7609 0.7609 0.8588 0.8588 0.6709 0.6709 0.6894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14374.19348007 -Hartree energ DENC = -20731.82696825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25373771 PAW double counting = 18955.06455883 -18810.59945769 entropy T*S EENTRO = 0.05093506 eigenvalues EBANDS = -2132.82299873 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44500740 eV energy without entropy = -383.49594246 energy(sigma->0) = -383.46198575 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.3047583E-04 (-0.1375657E-06) number of electron 184.0000037 magnetization augmentation part 6.1442916 magnetization Broyden mixing: rms(total) = 0.25011E-03 rms(broyden)= 0.24951E-03 rms(prec ) = 0.27259E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6017 8.5760 6.0003 2.9174 2.9174 2.3598 2.3598 1.5073 1.5073 1.2360 1.2360 1.2078 1.1305 1.1305 0.9025 0.9025 0.6170 0.6170 0.6718 0.6718 0.3908 0.7908 0.7908 0.8217 0.8217 0.6703 0.6703 0.7107 0.7107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14374.19348007 -Hartree energ DENC = -20731.82767070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25365450 PAW double counting = 18954.99792674 -18810.53279583 entropy T*S EENTRO = 0.05092720 eigenvalues EBANDS = -2132.82226545 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44503787 eV energy without entropy = -383.49596507 energy(sigma->0) = -383.46201360 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2129585E-04 (-0.1075596E-06) number of electron 184.0000037 magnetization augmentation part 6.1442987 magnetization Broyden mixing: rms(total) = 0.19809E-03 rms(broyden)= 0.19696E-03 rms(prec ) = 0.21680E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5726 8.6378 6.0728 3.1546 2.5603 2.3090 2.3090 1.4859 1.4859 1.3245 1.1851 1.1851 1.0717 1.0717 0.9783 0.9783 0.6170 0.6170 0.6717 0.6717 0.8429 0.8429 0.3908 0.7600 0.7600 0.7839 0.7839 0.6690 0.6690 0.7166 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14374.19348007 -Hartree energ DENC = -20731.83037588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25351648 PAW double counting = 18954.81718600 -18810.35202342 entropy T*S EENTRO = 0.05089964 eigenvalues EBANDS = -2132.81944766 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44505917 eV energy without entropy = -383.49595881 energy(sigma->0) = -383.46202571 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2007959E-05 (-0.3270600E-07) number of electron 184.0000037 magnetization augmentation part 6.1442987 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14374.19348007 -Hartree energ DENC = -20731.83255249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25356587 PAW double counting = 18954.82468706 -18810.35953682 entropy T*S EENTRO = 0.05090286 eigenvalues EBANDS = -2132.81731333 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44506118 eV energy without entropy = -383.49596404 energy(sigma->0) = -383.46202880 -------------------------------------------------------------------------------------------------------- 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 -57.5484 2 -57.4054 3 -57.9522 4 -57.6690 5 -57.5221 6 -58.0405 7 -93.0336 8 -93.4883 9 -93.0278 10 -92.7647 11 -92.7798 12 -93.1647 13 -93.5926 14 -93.1337 15 -92.8532 16 -92.7985 17 -79.3592 18 -79.6869 19 -80.4138 20 -80.2162 21 -79.5756 22 -79.8129 23 -80.4998 24 -80.2912 25 -71.9781 26 -72.2383 27 -72.2098 28 -71.9551 29 -72.1682 30 -72.3595 31 -41.6841 32 -41.5836 33 -43.4250 34 -41.2067 35 -41.1686 36 -41.2622 37 -41.7573 38 -41.7890 39 -41.7190 40 -44.7517 41 -44.6766 42 -39.7177 43 -39.7682 44 -39.6616 45 -39.7608 46 -39.7238 47 -39.8214 48 -42.9246 49 -42.9545 50 -42.8215 51 -42.9221 52 -41.8087 53 -41.6984 54 -43.6291 55 -41.3553 56 -41.2870 57 -41.4528 58 -41.8144 59 -41.8574 60 -41.7937 61 -44.8198 62 -44.7178 63 -39.9191 64 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on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4920.72058 4000.86574 5452.59442 624.25418 -457.48730 1297.83409 Hartree 6908.46068 6124.84721 7698.54636 538.70108 -392.33911 1265.71549 E(xc) -723.87390 -724.15852 -724.01518 0.20823 -0.29130 -0.16740 Local -13818.23802-12114.62333-15121.37388 -1158.28333 830.00733 -2568.55273 n-local -65.44648 -62.37682 -64.07660 -0.31141 0.39321 -1.44645 augment 10.90607 10.18685 9.99848 -0.28593 1.40244 -0.00069 Kinetic 2745.51169 2741.50366 2724.09800 -3.94613 17.99262 7.03277 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.1966329 -10.9924661 -11.4656499 0.3366851 -0.3221165 0.4150730 in kB -1.6371819 -1.9568755 -2.0411116 0.0599366 -0.0573431 0.0738912 external PRESSURE = -1.8783897 kB Pullay stress 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-.106E-03 -.763E+02 0.570E+02 -.452E+02 0.820E+02 -.611E+02 0.467E+02 -.571E+01 0.411E+01 -.151E+01 -.321E-03 0.227E-03 -.142E-03 -.697E+02 0.124E+02 0.655E+02 0.747E+02 -.109E+02 -.703E+02 -.509E+01 -.144E+01 0.484E+01 -.312E-03 -.734E-04 0.337E-03 -.337E+02 0.845E+02 -.315E+02 0.355E+02 -.901E+02 0.356E+02 -.183E+01 0.556E+01 -.417E+01 -.118E-03 0.395E-03 -.232E-03 ----------------------------------------------------------------------------------------------- 0.344E+02 -.546E+02 -.329E+02 0.156E-12 -.355E-12 0.419E-12 -.344E+02 0.545E+02 0.329E+02 0.239E-02 -.874E-02 0.744E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.33910 10.55130 4.78084 -0.055330 0.010371 0.025339 7.88743 7.93211 4.07472 -0.027482 -0.009489 -0.007873 3.98500 9.12811 3.31350 -0.008834 0.005519 0.009758 19.57003 12.79611 7.39837 -0.032409 0.025394 -0.022309 16.71851 11.61028 7.58468 -0.041480 -0.202677 0.034583 17.98004 15.51073 7.37784 0.023770 0.030682 -0.014876 7.94417 9.79568 4.15748 0.002187 -0.014961 -0.006673 4.93432 10.72045 3.57675 -0.019065 -0.000938 0.003562 10.67439 10.80662 5.30463 -0.047879 -0.058596 -0.026158 13.28983 9.47984 5.21990 0.065831 -0.094957 0.091157 11.11432 8.44437 7.17356 -0.000544 0.046999 -0.050031 18.37290 11.50860 6.74215 -0.032112 -0.064882 0.026585 19.42908 14.52128 6.71004 -0.003419 -0.033249 0.043251 19.22022 8.43612 6.63598 0.027564 -0.035640 0.010658 17.24911 6.42652 5.56487 0.042332 0.005447 0.054186 17.10394 7.31673 8.49662 -0.032751 0.008617 0.002103 8.30917 10.40439 2.66429 0.032777 0.028396 0.018521 9.12735 10.24128 5.22063 -0.009881 -0.000671 0.015476 5.65665 11.25157 2.16146 0.019015 -0.020069 0.051070 3.87093 11.92983 4.01209 0.034671 0.006689 -0.041018 18.13142 11.67971 5.11291 0.081287 0.000189 -0.042069 18.97140 10.00435 7.05681 0.008807 0.080483 -0.004964 19.31977 14.27852 5.05789 -0.011554 0.009219 -0.039585 20.83445 15.38569 6.93943 0.023161 0.111195 0.051688 11.69594 9.52394 5.91374 -0.024161 -0.002819 -0.028337 10.24192 9.20149 8.45369 -0.060076 0.023106 -0.011199 13.81293 11.12688 5.18608 0.285532 0.014440 -0.010576 17.83999 7.41275 6.89718 -0.020387 -0.024465 -0.044431 18.15617 7.70236 9.80064 -0.031791 -0.056026 -0.021075 18.28898 5.16545 4.99814 0.022043 0.047755 -0.036222 5.99063 9.98873 5.66451 0.003607 0.005437 -0.006517 6.58480 11.56855 5.13613 -0.002727 -0.015296 -0.012661 7.56245 10.86139 2.22590 -0.028981 -0.004435 -0.024822 7.72301 7.46673 5.05713 0.001256 0.008988 0.024542 8.83570 7.54626 3.67274 0.025282 -0.008532 -0.001362 7.08525 7.60155 3.39696 -0.001993 -0.018488 0.002744 3.19131 9.26091 2.56297 -0.019722 -0.017030 -0.011481 3.51442 8.78615 4.24934 -0.003410 -0.002518 -0.012324 4.64549 8.32058 2.96401 0.006632 0.008300 -0.004836 5.09588 11.71325 1.51976 -0.030855 0.025850 -0.034314 3.02126 11.66126 4.39031 -0.058625 -0.003969 0.021584 11.17022 11.21193 3.96329 -0.049964 0.008364 -0.029522 10.65431 11.97177 6.23788 0.004047 -0.009844 -0.004747 14.09497 8.52638 6.05021 0.007834 -0.014273 -0.007896 13.34981 9.01336 3.80004 -0.059357 0.004684 0.009266 10.17599 7.45254 6.58012 -0.031693 -0.037895 -0.000575 12.30790 7.77204 7.75434 0.027272 -0.001952 0.004020 9.29181 9.52544 8.28464 -0.005158 -0.021814 -0.007901 10.71004 9.82012 9.11113 0.051077 0.003507 0.013362 14.66091 11.34131 4.65747 -0.074075 0.074493 -0.016982 13.83833 11.61378 6.08048 0.055029 0.053249 0.041062 19.42285 12.82180 8.49096 0.078893 0.053101 0.049163 20.60707 12.46222 7.22178 -0.017509 -0.014235 -0.015554 18.54580 12.47761 4.72466 -0.010853 0.015109 0.027101 16.75681 11.50729 8.68151 0.034473 -0.003978 -0.107088 16.13595 10.76672 7.17899 -0.166734 0.078145 0.109615 16.20051 12.54355 7.33434 -0.092798 0.089121 -0.000220 17.95433 16.52221 6.94058 0.016488 -0.032150 -0.007727 18.04671 15.62635 8.47116 0.010143 -0.011215 0.013611 17.01225 15.03549 7.15950 0.025386 -0.046035 -0.020977 19.52158 15.03006 4.47796 -0.001580 -0.003567 0.008696 20.84164 16.05678 7.64051 0.005478 -0.035262 -0.052760 19.55307 8.33641 5.18310 0.025432 -0.016296 -0.024295 20.38638 8.00970 7.46025 0.013512 -0.058016 -0.013305 15.99709 5.78521 6.05862 -0.000158 0.018484 0.012417 17.00401 7.27971 4.37055 0.001190 0.032059 -0.009082 15.97054 8.28388 8.60797 0.013543 -0.010965 -0.022892 16.60511 5.91892 8.66544 0.033914 0.019800 -0.007770 18.34595 8.67647 10.01407 0.019573 0.070207 0.030396 18.96991 7.12782 10.00194 0.033854 -0.013125 0.006715 19.02143 5.37394 4.32199 -0.041065 -0.004166 0.038944 18.55736 4.38685 5.59496 -0.006476 0.001097 0.013828 ----------------------------------------------------------------------------------- total drift: 0.010496 -0.028532 0.002061 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4450611765 eV energy without entropy= -383.4959640359 energy(sigma->0) = -383.46202880 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.672 1.504 0.017 2.193 4 0.672 1.495 0.013 2.180 5 0.673 1.509 0.017 2.198 6 0.671 1.502 0.017 2.191 7 0.667 0.963 0.335 1.965 8 0.673 0.960 0.318 1.951 9 0.678 0.962 0.267 1.908 10 0.681 0.987 0.239 1.906 11 0.679 0.982 0.235 1.896 12 0.667 0.964 0.337 1.968 13 0.672 0.958 0.318 1.948 14 0.673 0.966 0.275 1.914 15 0.678 0.979 0.234 1.891 16 0.679 0.979 0.236 1.894 17 1.243 2.951 0.010 4.204 18 1.236 2.972 0.005 4.213 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.200 21 1.243 2.949 0.010 4.203 22 1.234 2.977 0.005 4.216 23 1.242 2.952 0.010 4.204 24 1.245 2.944 0.010 4.199 25 0.974 2.196 0.006 3.176 26 0.964 2.234 0.014 3.212 27 0.970 2.224 0.015 3.209 28 0.975 2.191 0.006 3.172 29 0.962 2.242 0.014 3.218 30 0.963 2.232 0.014 3.209 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 33 0.149 0.006 0.000 0.155 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 0.162 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.161 41 0.155 0.006 0.000 0.162 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.161 0.004 0.000 0.166 52 0.160 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.149 0.006 0.000 0.155 55 0.161 0.002 0.000 0.163 56 0.160 0.002 0.000 0.163 57 0.163 0.002 0.000 0.165 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.153 64 0.153 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.152 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 0.161 0.004 0.000 0.166 70 0.161 0.004 0.000 0.166 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.11 55.78 3.04 91.93 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): 694.487 User time (sec): 621.124 System time (sec): 73.363 Elapsed time (sec): 696.913 Maximum memory used (kb): 1303356. Average memory used (kb): N/A Minor page faults: 374518 Major page faults: 0 Voluntary context switches: 12941