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 12:00:42 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 0.271- 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 0.494- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.556 0.580 0.503- 57 1.10 56 1.10 55 1.10 12 1.86 6 0.600 0.775 0.492- 60 1.10 58 1.10 59 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 0.353- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.443 0.474 0.349- 45 1.49 44 1.51 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 0.448- 24 1.66 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 0.567- 68 1.50 67 1.50 29 1.72 28 1.76 17 0.277 0.521 0.178- 33 0.98 7 1.65 18 0.304 0.512 0.348- 9 1.65 7 1.65 19 0.188 0.563 0.144- 40 0.97 8 1.68 20 0.129 0.597 0.267- 41 0.97 8 1.67 21 0.605 0.584 0.340- 54 0.98 12 1.66 22 0.632 0.500 0.471- 14 1.64 12 1.65 23 0.644 0.714 0.338- 61 0.97 13 1.67 24 0.695 0.769 0.463- 62 0.97 13 1.66 25 0.390 0.476 0.394- 10 1.74 9 1.75 11 1.76 26 0.341 0.460 0.563- 49 1.02 48 1.02 11 1.72 27 0.462 0.556 0.349- 51 1.01 50 1.02 10 1.73 28 0.595 0.370 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 0.334- 72 1.02 71 1.02 15 1.73 31 0.199 0.499 0.378- 1 1.10 32 0.219 0.579 0.342- 1 1.11 33 0.252 0.543 0.148- 17 0.98 34 0.257 0.374 0.337- 2 1.10 35 0.294 0.378 0.244- 2 1.10 36 0.236 0.380 0.226- 2 1.10 37 0.106 0.463 0.171- 3 1.10 38 0.117 0.439 0.283- 3 1.10 39 0.155 0.416 0.197- 3 1.10 40 0.170 0.586 0.101- 19 0.97 41 0.101 0.584 0.292- 20 0.97 42 0.372 0.560 0.264- 9 1.49 43 0.355 0.599 0.415- 9 1.49 44 0.470 0.425 0.404- 10 1.51 45 0.445 0.452 0.254- 10 1.49 46 0.339 0.373 0.438- 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 0.568 0.311- 27 1.02 51 0.464 0.580 0.408- 27 1.01 52 0.647 0.641 0.566- 4 1.10 53 0.686 0.622 0.482- 4 1.10 54 0.619 0.624 0.315- 21 0.98 55 0.557 0.574 0.576- 5 1.10 56 0.536 0.539 0.476- 5 1.10 57 0.540 0.628 0.488- 5 1.10 58 0.599 0.826 0.463- 6 1.10 59 0.602 0.781 0.565- 6 1.10 60 0.567 0.752 0.478- 6 1.10 61 0.651 0.751 0.299- 23 0.97 62 0.695 0.803 0.510- 24 0.97 63 0.652 0.417 0.346- 14 1.49 64 0.680 0.401 0.497- 14 1.49 65 0.533 0.289 0.404- 15 1.49 66 0.567 0.364 0.292- 15 1.49 67 0.533 0.415 0.574- 16 1.50 68 0.554 0.296 0.578- 16 1.50 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 0.289- 30 1.02 72 0.619 0.219 0.374- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.211080080 0.527597070 0.318673500 0.262777940 0.396765820 0.271160560 0.132647750 0.456433630 0.220598180 0.651773360 0.639528390 0.493522190 0.556353950 0.580434360 0.503402050 0.599505390 0.775438010 0.492388220 0.264603810 0.489924910 0.276926190 0.164300020 0.536079540 0.238234650 0.355708950 0.540251330 0.353357800 0.443375920 0.474260390 0.349068860 0.370343960 0.422260700 0.478186570 0.611969930 0.575096700 0.448771360 0.647621640 0.725826330 0.447738340 0.640716920 0.421648500 0.442424780 0.575118900 0.321132140 0.371330170 0.570324110 0.365968550 0.566635020 0.276994340 0.521145830 0.177913690 0.304143690 0.511772690 0.347965180 0.188427420 0.562514480 0.143828880 0.128800240 0.596640940 0.266724810 0.605277890 0.583586300 0.339826560 0.631920780 0.500042210 0.470531590 0.643794100 0.713921400 0.337644790 0.694594160 0.768567760 0.463077070 0.389936720 0.476335290 0.394204850 0.341309950 0.460318010 0.563246880 0.462048650 0.556042120 0.349001950 0.594824800 0.370412510 0.460115240 0.605297020 0.385049700 0.653464780 0.609903460 0.258078680 0.333679190 0.199462950 0.499337190 0.377500770 0.219195660 0.578501250 0.342416610 0.251897880 0.543231920 0.148273210 0.257378820 0.373658640 0.336778420 0.294424790 0.377590320 0.244399290 0.236036500 0.380160740 0.226118640 0.106161820 0.462931150 0.170516050 0.117004140 0.439169240 0.282969660 0.154796750 0.416208860 0.197222890 0.169836120 0.585528380 0.101035150 0.100547350 0.583548560 0.292135350 0.372237700 0.560497070 0.263637050 0.355044790 0.598615820 0.415373660 0.469777350 0.425391700 0.404151010 0.445350020 0.452327540 0.254095050 0.339063910 0.372855480 0.438266650 0.410079700 0.388677130 0.516716000 0.309608030 0.476409930 0.552062630 0.357060320 0.490933530 0.607109330 0.489031870 0.568051760 0.310768870 0.463800560 0.580079580 0.408478660 0.647210750 0.640882100 0.566467390 0.686175290 0.622236950 0.481547630 0.618682690 0.624207810 0.315038030 0.557497840 0.574194830 0.576266550 0.536145140 0.539470910 0.475711060 0.539671980 0.627927310 0.488050530 0.598663560 0.825949370 0.463108140 0.601659760 0.781152790 0.565333520 0.567317660 0.751513910 0.477617790 0.650833640 0.751490570 0.299117850 0.694904830 0.802577510 0.509566490 0.651894200 0.416739960 0.345699370 0.679615830 0.400537520 0.497350810 0.533450570 0.289088100 0.404229310 0.566996750 0.363796410 0.291776960 0.532571570 0.414530540 0.573755110 0.553523790 0.296071520 0.578015010 0.611763210 0.433697190 0.668043850 0.632489110 0.356289600 0.666969590 0.634364210 0.268707850 0.288711240 0.618952530 0.219460050 0.373763080 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) 0.21108008 0.52759707 0.31867350 0.26277794 0.39676582 0.27116056 0.13264775 0.45643363 0.22059818 0.65177336 0.63952839 0.49352219 0.55635395 0.58043436 0.50340205 0.59950539 0.77543801 0.49238822 0.26460381 0.48992491 0.27692619 0.16430002 0.53607954 0.23823465 0.35570895 0.54025133 0.35335780 0.44337592 0.47426039 0.34906886 0.37034396 0.42226070 0.47818657 0.61196993 0.57509670 0.44877136 0.64762164 0.72582633 0.44773834 0.64071692 0.42164850 0.44242478 0.57511890 0.32113214 0.37133017 0.57032411 0.36596855 0.56663502 0.27699434 0.52114583 0.17791369 0.30414369 0.51177269 0.34796518 0.18842742 0.56251448 0.14382888 0.12880024 0.59664094 0.26672481 0.60527789 0.58358630 0.33982656 0.63192078 0.50004221 0.47053159 0.64379410 0.71392140 0.33764479 0.69459416 0.76856776 0.46307707 0.38993672 0.47633529 0.39420485 0.34130995 0.46031801 0.56324688 0.46204865 0.55604212 0.34900195 0.59482480 0.37041251 0.46011524 0.60529702 0.38504970 0.65346478 0.60990346 0.25807868 0.33367919 0.19946295 0.49933719 0.37750077 0.21919566 0.57850125 0.34241661 0.25189788 0.54323192 0.14827321 0.25737882 0.37365864 0.33677842 0.29442479 0.37759032 0.24439929 0.23603650 0.38016074 0.22611864 0.10616182 0.46293115 0.17051605 0.11700414 0.43916924 0.28296966 0.15479675 0.41620886 0.19722289 0.16983612 0.58552838 0.10103515 0.10054735 0.58354856 0.29213535 0.37223770 0.56049707 0.26363705 0.35504479 0.59861582 0.41537366 0.46977735 0.42539170 0.40415101 0.44535002 0.45232754 0.25409505 0.33906391 0.37285548 0.43826665 0.41007970 0.38867713 0.51671600 0.30960803 0.47640993 0.55206263 0.35706032 0.49093353 0.60710933 0.48903187 0.56805176 0.31076887 0.46380056 0.58007958 0.40847866 0.64721075 0.64088210 0.56646739 0.68617529 0.62223695 0.48154763 0.61868269 0.62420781 0.31503803 0.55749784 0.57419483 0.57626655 0.53614514 0.53947091 0.47571106 0.53967198 0.62792731 0.48805053 0.59866356 0.82594937 0.46310814 0.60165976 0.78115279 0.56533352 0.56731766 0.75151391 0.47761779 0.65083364 0.75149057 0.29911785 0.69490483 0.80257751 0.50956649 0.65189420 0.41673996 0.34569937 0.67961583 0.40053752 0.49735081 0.53345057 0.28908810 0.40422931 0.56699675 0.36379641 0.29177696 0.53257157 0.41453054 0.57375511 0.55352379 0.29607152 0.57801501 0.61176321 0.43369719 0.66804385 0.63248911 0.35628960 0.66696959 0.63436421 0.26870785 0.28871124 0.61895253 0.21946005 0.37376308 position of ions in cartesian coordinates (Angst): 6.33240240 10.55194140 4.78010250 7.88333820 7.93531640 4.06740840 3.97943250 9.12867260 3.30897270 19.55320080 12.79056780 7.40283285 16.69061850 11.60868720 7.55103075 17.98516170 15.50876020 7.38582330 7.93811430 9.79849820 4.15389285 4.92900060 10.72159080 3.57351975 10.67126850 10.80502660 5.30036700 13.30127760 9.48520780 5.23603290 11.11031880 8.44521400 7.17279855 18.35909790 11.50193400 6.73157040 19.42864920 14.51652660 6.71607510 19.22150760 8.43297000 6.63637170 17.25356700 6.42264280 5.56995255 17.10972330 7.31937100 8.49952530 8.30983020 10.42291660 2.66870535 9.12431070 10.23545380 5.21947770 5.65282260 11.25028960 2.15743320 3.86400720 11.93281880 4.00087215 18.15833670 11.67172600 5.09739840 18.95762340 10.00084420 7.05797385 19.31382300 14.27842800 5.06467185 20.83782480 15.37135520 6.94615605 11.69810160 9.52670580 5.91307275 10.23929850 9.20636020 8.44870320 13.86145950 11.12084240 5.23502925 17.84474400 7.40825020 6.90172860 18.15891060 7.70099400 9.80197170 18.29710380 5.16157360 5.00518785 5.98388850 9.98674380 5.66251155 6.57586980 11.57002500 5.13624915 7.55693640 10.86463840 2.22409815 7.72136460 7.47317280 5.05167630 8.83274370 7.55180640 3.66598935 7.08109500 7.60321480 3.39177960 3.18485460 9.25862300 2.55774075 3.51012420 8.78338480 4.24454490 4.64390250 8.32417720 2.95834335 5.09508360 11.71056760 1.51552725 3.01642050 11.67097120 4.38203025 11.16713100 11.20994140 3.95455575 10.65134370 11.97231640 6.23060490 14.09332050 8.50783400 6.06226515 13.36050060 9.04655080 3.81142575 10.17191730 7.45710960 6.57399975 12.30239100 7.77354260 7.75074000 9.28824090 9.52819860 8.28093945 10.71180960 9.81867060 9.10663995 14.67095610 11.36103520 4.66153305 13.91401680 11.60159160 6.12717990 19.41632250 12.81764200 8.49701085 20.58525870 12.44473900 7.22321445 18.56048070 12.48415620 4.72557045 16.72493520 11.48389660 8.64399825 16.08435420 10.78941820 7.13566590 16.19015940 12.55854620 7.32075795 17.95990680 16.51898740 6.94662210 18.04979280 15.62305580 8.48000280 17.01952980 15.03027820 7.16426685 19.52500920 15.02981140 4.48676775 20.84714490 16.05155020 7.64349735 19.55682600 8.33479920 5.18549055 20.38847490 8.01075040 7.46026215 16.00351710 5.78176200 6.06343965 17.00990250 7.27592820 4.37665440 15.97714710 8.29061080 8.60632665 16.60571370 5.92143040 8.67022515 18.35289630 8.67394380 10.02065775 18.97467330 7.12579200 10.00454385 19.03092630 5.37415700 4.33066860 18.56857590 4.38920100 5.60644620 -------------------------------------------------------------------------------------------------------- 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 563013. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7981. 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 2385 Maximum index for augmentation-charges 1417 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1448601E+04 (-0.4420682E+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 = 14380.62971898 -Hartree energ DENC = -19898.17109789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.88183475 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01400400 eigenvalues EBANDS = -1103.60308670 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.60132533 eV energy without entropy = 1448.58732133 energy(sigma->0) = 1448.59665733 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1221364E+04 (-0.1144970E+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 = 14380.62971898 -Hartree energ DENC = -19898.17109789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.88183475 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02617084 eigenvalues EBANDS = -2324.97932288 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 227.23725599 eV energy without entropy = 227.21108515 energy(sigma->0) = 227.22853238 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5925844E+03 (-0.5892266E+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 = 14380.62971898 -Hartree energ DENC = -19898.17109789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.88183475 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03459191 eigenvalues EBANDS = -2917.57217252 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.34717257 eV energy without entropy = -365.38176449 energy(sigma->0) = -365.35870321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6814482E+02 (-0.6790034E+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 = 14380.62971898 -Hartree energ DENC = -19898.17109789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.88183475 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03835263 eigenvalues EBANDS = -2985.72075029 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.49198963 eV energy without entropy = -433.53034226 energy(sigma->0) = -433.50477384 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1516851E+01 (-0.1514399E+01) number of electron 183.9999982 magnetization augmentation part 8.2881798 magnetization Broyden mixing: rms(total) = 0.42650E+01 rms(broyden)= 0.42626E+01 rms(prec ) = 0.44251E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14380.62971898 -Hartree energ DENC = -19898.17109789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.88183475 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03877571 eigenvalues EBANDS = -2987.23802420 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.00884046 eV energy without entropy = -435.04761617 energy(sigma->0) = -435.02176570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4596020E+02 (-0.1487278E+02) number of electron 183.9999984 magnetization augmentation part 6.3891756 magnetization Broyden mixing: rms(total) = 0.20799E+01 rms(broyden)= 0.20791E+01 rms(prec ) = 0.21181E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1507 1.1507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14380.62971898 -Hartree energ DENC = -20327.00740233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.19689781 PAW double counting = 10131.00710916 -9985.52133187 entropy T*S EENTRO = 0.03661391 eigenvalues EBANDS = -2532.63195400 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.04864275 eV energy without entropy = -389.08525666 energy(sigma->0) = -389.06084739 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3472524E+01 (-0.1310481E+01) number of electron 183.9999985 magnetization augmentation part 6.0989880 magnetization Broyden mixing: rms(total) = 0.10401E+01 rms(broyden)= 0.10399E+01 rms(prec ) = 0.10652E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2901 1.2901 1.2901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14380.62971898 -Hartree energ DENC = -20469.67517198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.39587041 PAW double counting = 15029.62240705 -14884.85660484 entropy T*S EENTRO = 0.02271872 eigenvalues EBANDS = -2393.95676294 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.57611901 eV energy without entropy = -385.59883773 energy(sigma->0) = -385.58369192 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1479071E+01 (-0.1881063E+00) number of electron 183.9999984 magnetization augmentation part 6.1930321 magnetization Broyden mixing: rms(total) = 0.43028E+00 rms(broyden)= 0.43022E+00 rms(prec ) = 0.45019E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4656 2.2570 1.0699 1.0699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14380.62971898 -Hartree energ DENC = -20543.39818453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.39985625 PAW double counting = 17259.15409099 -17114.59931790 entropy T*S EENTRO = 0.04597200 eigenvalues EBANDS = -2322.57088899 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.09704760 eV energy without entropy = -384.14301960 energy(sigma->0) = -384.11237160 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5341608E+00 (-0.1576396E+00) number of electron 183.9999985 magnetization augmentation part 6.1698360 magnetization Broyden mixing: rms(total) = 0.10951E+00 rms(broyden)= 0.10938E+00 rms(prec ) = 0.12914E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3199 2.3231 1.0603 1.0603 0.8358 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14380.62971898 -Hartree energ DENC = -20625.89570106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.48384960 PAW double counting = 18909.52335383 -18765.26510222 entropy T*S EENTRO = 0.02541139 eigenvalues EBANDS = -2243.30612293 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.56288682 eV energy without entropy = -383.58829821 energy(sigma->0) = -383.57135728 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6858928E-01 (-0.1189393E-01) number of electron 183.9999985 magnetization augmentation part 6.1564434 magnetization Broyden mixing: rms(total) = 0.82878E-01 rms(broyden)= 0.82852E-01 rms(prec ) = 0.99747E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3049 2.2669 1.2915 0.8958 1.0353 1.0353 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14380.62971898 -Hartree energ DENC = -20645.99461630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.09219098 PAW double counting = 19025.06605983 -18880.79303944 entropy T*S EENTRO = 0.02998227 eigenvalues EBANDS = -2223.76629945 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49429754 eV energy without entropy = -383.52427981 energy(sigma->0) = -383.50429163 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3836354E-01 (-0.1107749E-01) number of electron 183.9999985 magnetization augmentation part 6.1564055 magnetization Broyden mixing: rms(total) = 0.73980E-01 rms(broyden)= 0.73884E-01 rms(prec ) = 0.89036E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2325 2.1617 1.6390 1.1309 1.1309 0.8611 0.4713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14380.62971898 -Hartree energ DENC = -20662.09511164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.33846166 PAW double counting = 19009.81932806 -18865.47533886 entropy T*S EENTRO = 0.04311164 eigenvalues EBANDS = -2207.95780945 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45593399 eV energy without entropy = -383.49904564 energy(sigma->0) = -383.47030454 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) : 0.1169002E-01 (-0.1309976E-01) number of electron 183.9999984 magnetization augmentation part 6.1531631 magnetization Broyden mixing: rms(total) = 0.88216E-01 rms(broyden)= 0.88035E-01 rms(prec ) = 0.10094E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1796 2.1176 2.1176 1.0749 1.0749 0.7674 0.7674 0.3370 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14380.62971898 -Hartree energ DENC = -20673.38506685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.52633329 PAW double counting = 18998.91597284 -18854.53591385 entropy T*S EENTRO = 0.04001515 eigenvalues EBANDS = -2196.87700914 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44424398 eV energy without entropy = -383.48425913 energy(sigma->0) = -383.45758236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.1400821E-01 (-0.1380460E-01) number of electron 183.9999985 magnetization augmentation part 6.1527132 magnetization Broyden mixing: rms(total) = 0.52790E-01 rms(broyden)= 0.52533E-01 rms(prec ) = 0.65005E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1553 2.3000 2.3000 1.1205 1.1205 0.8624 0.7221 0.4085 0.4085 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14380.62971898 -Hartree energ DENC = -20682.89916302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.69201598 PAW double counting = 18992.56057142 -18848.16146377 entropy T*S EENTRO = 0.04309499 eigenvalues EBANDS = -2187.53671593 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43023577 eV energy without entropy = -383.47333076 energy(sigma->0) = -383.44460077 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.2657274E-02 (-0.9078285E-02) number of electron 183.9999984 magnetization augmentation part 6.1499078 magnetization Broyden mixing: rms(total) = 0.70960E-01 rms(broyden)= 0.70785E-01 rms(prec ) = 0.81469E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2122 2.6219 2.6219 1.0946 1.0946 0.9539 0.9539 0.8566 0.3563 0.3563 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14380.62971898 -Hartree energ DENC = -20692.79251095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.86060787 PAW double counting = 18993.79891964 -18849.38232891 entropy T*S EENTRO = 0.04150630 eigenvalues EBANDS = -2177.82519703 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42757850 eV energy without entropy = -383.46908480 energy(sigma->0) = -383.44141393 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.6001850E-02 (-0.3580693E-02) number of electron 183.9999985 magnetization augmentation part 6.1487050 magnetization Broyden mixing: rms(total) = 0.31563E-01 rms(broyden)= 0.31466E-01 rms(prec ) = 0.37785E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2576 3.2149 2.5613 1.1330 1.1330 1.1414 1.1414 0.9464 0.4687 0.4687 0.3669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14380.62971898 -Hartree energ DENC = -20708.60216918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08589046 PAW double counting = 18978.56870262 -18834.12721611 entropy T*S EENTRO = 0.04122267 eigenvalues EBANDS = -2162.25943169 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42157665 eV energy without entropy = -383.46279932 energy(sigma->0) = -383.43531754 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7280026E-02 (-0.8719553E-03) number of electron 183.9999985 magnetization augmentation part 6.1477947 magnetization Broyden mixing: rms(total) = 0.13144E-01 rms(broyden)= 0.13082E-01 rms(prec ) = 0.17898E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2751 3.5252 2.4896 1.2136 1.2136 1.1474 1.1474 1.1109 0.8550 0.5080 0.4412 0.3743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14380.62971898 -Hartree energ DENC = -20719.31144054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18012905 PAW double counting = 18951.69652608 -18807.24165876 entropy T*S EENTRO = 0.04175129 eigenvalues EBANDS = -2151.66558838 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42885667 eV energy without entropy = -383.47060796 energy(sigma->0) = -383.44277377 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.9686457E-02 (-0.3656155E-03) number of electron 183.9999985 magnetization augmentation part 6.1469468 magnetization Broyden mixing: rms(total) = 0.13036E-01 rms(broyden)= 0.13007E-01 rms(prec ) = 0.16034E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3472 4.0458 2.4625 1.9824 1.1560 1.1560 1.0936 1.0936 0.9002 0.9002 0.5835 0.4034 0.3888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14380.62971898 -Hartree energ DENC = -20725.65017756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22973134 PAW double counting = 18944.28517802 -18799.82825083 entropy T*S EENTRO = 0.04204401 eigenvalues EBANDS = -2145.38849269 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43854313 eV energy without entropy = -383.48058714 energy(sigma->0) = -383.45255780 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1024412E-01 (-0.1352808E-03) number of electron 183.9999985 magnetization augmentation part 6.1471929 magnetization Broyden mixing: rms(total) = 0.11425E-01 rms(broyden)= 0.11415E-01 rms(prec ) = 0.13263E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4576 5.1619 2.6209 2.3599 1.1764 1.1764 1.1653 1.1063 1.1063 0.8679 0.8679 0.5408 0.4146 0.3836 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14380.62971898 -Hartree energ DENC = -20731.76907884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25886754 PAW double counting = 18939.23495076 -18794.77631255 entropy T*S EENTRO = 0.04291825 eigenvalues EBANDS = -2139.31155699 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44878725 eV energy without entropy = -383.49170550 energy(sigma->0) = -383.46309333 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8614612E-02 (-0.1204561E-03) number of electron 183.9999985 magnetization augmentation part 6.1470576 magnetization Broyden mixing: rms(total) = 0.65524E-02 rms(broyden)= 0.65337E-02 rms(prec ) = 0.76803E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4824 5.6826 2.7356 2.3893 1.1449 1.1449 1.3610 1.1688 1.1688 0.8842 0.8842 0.8300 0.5641 0.4090 0.3859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14380.62971898 -Hartree energ DENC = -20735.79731972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27069833 PAW double counting = 18937.88282188 -18793.42229116 entropy T*S EENTRO = 0.04320914 eigenvalues EBANDS = -2135.30594491 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45740186 eV energy without entropy = -383.50061100 energy(sigma->0) = -383.47180491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.5743123E-02 (-0.5042420E-04) number of electron 183.9999985 magnetization augmentation part 6.1472513 magnetization Broyden mixing: rms(total) = 0.31243E-02 rms(broyden)= 0.31111E-02 rms(prec ) = 0.39304E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5005 6.1813 2.8339 2.4600 1.2076 1.2076 1.2787 1.1951 1.1951 0.9158 0.9158 0.8829 0.8829 0.5556 0.4102 0.3854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14380.62971898 -Hartree energ DENC = -20736.99386398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26809936 PAW double counting = 18941.39954434 -18796.93858562 entropy T*S EENTRO = 0.04361699 eigenvalues EBANDS = -2134.11338065 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46314499 eV energy without entropy = -383.50676198 energy(sigma->0) = -383.47768398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3601110E-02 (-0.1525083E-04) number of electron 183.9999985 magnetization augmentation part 6.1469694 magnetization Broyden mixing: rms(total) = 0.26341E-02 rms(broyden)= 0.26295E-02 rms(prec ) = 0.32999E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5678 6.7183 3.2843 2.3942 1.5654 1.2332 1.2332 1.3578 1.3578 0.9966 0.9966 0.8909 0.8909 0.8126 0.5574 0.4100 0.3855 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14380.62971898 -Hartree energ DENC = -20737.74242399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26765536 PAW double counting = 18945.12722111 -18800.66659437 entropy T*S EENTRO = 0.04401471 eigenvalues EBANDS = -2133.36804350 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46674610 eV energy without entropy = -383.51076080 energy(sigma->0) = -383.48141766 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.4245132E-02 (-0.2586018E-04) number of electron 183.9999985 magnetization augmentation part 6.1469373 magnetization Broyden mixing: rms(total) = 0.21543E-02 rms(broyden)= 0.21478E-02 rms(prec ) = 0.25890E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5443 7.0047 3.3795 2.3483 1.8890 1.2078 1.2078 1.3267 1.3267 0.9199 0.9199 0.9216 0.9216 0.7622 0.7622 0.3855 0.4099 0.5597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14380.62971898 -Hartree energ DENC = -20738.30022356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25985570 PAW double counting = 18948.79598216 -18804.33519606 entropy T*S EENTRO = 0.04471114 eigenvalues EBANDS = -2132.80754520 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47099123 eV energy without entropy = -383.51570237 energy(sigma->0) = -383.48589494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.1097095E-02 (-0.1020391E-04) number of electron 183.9999985 magnetization augmentation part 6.1468954 magnetization Broyden mixing: rms(total) = 0.19779E-02 rms(broyden)= 0.19758E-02 rms(prec ) = 0.24211E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4633 7.0080 3.3878 2.3430 1.8495 1.2070 1.2070 1.3485 1.3485 0.9226 0.9226 0.9258 0.9258 0.7335 0.7335 0.5604 0.4099 0.3855 0.1201 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14380.62971898 -Hartree energ DENC = -20738.41911041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25812312 PAW double counting = 18949.16071534 -18804.69976988 entropy T*S EENTRO = 0.04521192 eigenvalues EBANDS = -2132.68868298 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47208832 eV energy without entropy = -383.51730024 energy(sigma->0) = -383.48715896 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.1805693E-03 (-0.1367755E-05) number of electron 183.9999985 magnetization augmentation part 6.1469061 magnetization Broyden mixing: rms(total) = 0.18956E-02 rms(broyden)= 0.18952E-02 rms(prec ) = 0.23543E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4216 7.0194 3.4067 2.3289 1.9681 1.2039 1.2039 1.3124 1.3124 0.9731 0.9731 0.8713 0.8713 0.7580 0.7580 0.5592 0.4099 0.3855 0.3473 0.3473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14380.62971898 -Hartree energ DENC = -20738.42560916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25759671 PAW double counting = 18949.03313288 -18804.57222463 entropy T*S EENTRO = 0.04535280 eigenvalues EBANDS = -2132.68194206 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47226889 eV energy without entropy = -383.51762169 energy(sigma->0) = -383.48738649 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.8688413E-04 (-0.2079314E-06) number of electron 183.9999985 magnetization augmentation part 6.1469081 magnetization Broyden mixing: rms(total) = 0.20309E-02 rms(broyden)= 0.20307E-02 rms(prec ) = 0.25172E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5394 7.1304 3.4583 2.4398 2.2752 2.2752 1.4781 1.1865 1.1865 1.1196 1.1196 0.9554 0.9554 0.8701 0.8264 0.8264 0.3855 0.4099 0.5579 0.6656 0.6656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14380.62971898 -Hartree energ DENC = -20738.43325921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25756698 PAW double counting = 18949.11214028 -18804.65126074 entropy T*S EENTRO = 0.04543307 eigenvalues EBANDS = -2132.67440073 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47235578 eV energy without entropy = -383.51778884 energy(sigma->0) = -383.48750013 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) : 0.7838940E-04 (-0.2196593E-05) number of electron 183.9999985 magnetization augmentation part 6.1469782 magnetization Broyden mixing: rms(total) = 0.25623E-02 rms(broyden)= 0.25589E-02 rms(prec ) = 0.28960E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6162 7.3852 4.1293 3.6177 2.4677 2.4677 1.1812 1.1812 1.1838 1.1838 1.0591 1.0591 1.0630 0.7481 0.7481 0.8697 0.8697 0.7672 0.3855 0.4100 0.5550 0.6089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14380.62971898 -Hartree energ DENC = -20738.45103617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25702737 PAW double counting = 18949.54009256 -18805.07895062 entropy T*S EENTRO = 0.04458622 eigenvalues EBANDS = -2132.65542132 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47227739 eV energy without entropy = -383.51686360 energy(sigma->0) = -383.48713946 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.1951734E-03 (-0.1091142E-04) number of electron 183.9999985 magnetization augmentation part 6.1469691 magnetization Broyden mixing: rms(total) = 0.28804E-02 rms(broyden)= 0.28762E-02 rms(prec ) = 0.31682E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6021 7.3684 4.7207 3.6726 2.4492 2.4492 1.1941 1.1941 0.8111 0.8111 1.2036 1.2036 1.1042 1.0038 1.0038 0.8771 0.8771 0.7950 0.3855 0.4099 0.5582 0.5768 0.5768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14380.62971898 -Hartree energ DENC = -20738.53544879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25741325 PAW double counting = 18950.30139365 -18805.84012770 entropy T*S EENTRO = 0.04370317 eigenvalues EBANDS = -2132.57083071 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47247256 eV energy without entropy = -383.51617573 energy(sigma->0) = -383.48704028 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.9476316E-04 (-0.5777434E-05) number of electron 183.9999985 magnetization augmentation part 6.1468894 magnetization Broyden mixing: rms(total) = 0.26871E-02 rms(broyden)= 0.26860E-02 rms(prec ) = 0.29750E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6200 7.3923 5.7195 3.7695 2.4513 2.4513 1.2062 1.2062 1.2516 1.2516 0.8725 0.8725 1.0526 0.9718 0.9718 0.8634 0.8634 0.7318 0.7318 0.3855 0.4100 0.5567 0.6385 0.6385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14380.62971898 -Hartree energ DENC = -20738.55279992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25752702 PAW double counting = 18950.21870972 -18805.75757307 entropy T*S EENTRO = 0.04333398 eigenvalues EBANDS = -2132.55318963 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47256732 eV energy without entropy = -383.51590130 energy(sigma->0) = -383.48701198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.2155261E-03 (-0.2475349E-05) number of electron 183.9999985 magnetization augmentation part 6.1469302 magnetization Broyden mixing: rms(total) = 0.26627E-02 rms(broyden)= 0.26610E-02 rms(prec ) = 0.29368E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7550 8.3481 7.5478 3.9096 2.4518 2.4518 1.3452 1.3452 1.3967 1.3967 1.0566 1.0566 0.8540 0.8540 1.0236 0.9968 0.9968 0.8585 0.8585 0.8179 0.3855 0.4100 0.5575 0.6008 0.6008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14380.62971898 -Hartree energ DENC = -20738.57958763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25693072 PAW double counting = 18949.95923007 -18805.49812874 entropy T*S EENTRO = 0.04269520 eigenvalues EBANDS = -2132.52534704 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47278285 eV energy without entropy = -383.51547805 energy(sigma->0) = -383.48701458 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 408 total energy-change (2. order) :-0.6706039E-03 (-0.5244686E-04) number of electron 183.9999985 magnetization augmentation part 6.1469686 magnetization Broyden mixing: rms(total) = 0.24353E-02 rms(broyden)= 0.24252E-02 rms(prec ) = 0.25907E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6598 7.5645 7.1124 3.9567 2.4470 2.4470 1.3353 1.3353 1.4251 1.4251 0.8336 0.8336 1.0367 1.0367 1.0152 0.9909 0.9909 0.8815 0.8815 0.8359 0.3855 0.4100 0.5574 0.6104 0.6104 0.5362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14380.62971898 -Hartree energ DENC = -20738.67801535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25651061 PAW double counting = 18948.95524506 -18804.49425131 entropy T*S EENTRO = 0.04065962 eigenvalues EBANDS = -2132.42502666 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47345345 eV energy without entropy = -383.51411307 energy(sigma->0) = -383.48700666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1408308E-03 (-0.2052659E-04) number of electron 183.9999985 magnetization augmentation part 6.1469103 magnetization Broyden mixing: rms(total) = 0.23287E-02 rms(broyden)= 0.23248E-02 rms(prec ) = 0.25428E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6310 7.7688 3.5139 3.5139 4.1695 2.6245 2.6245 1.9181 1.2341 1.2341 0.8823 0.8823 1.2061 1.2061 0.9217 0.9217 1.0010 0.9017 0.9017 0.8705 0.7915 0.7915 0.3855 0.4100 0.5575 0.5866 0.5866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14380.62971898 -Hartree energ DENC = -20738.66665415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25625389 PAW double counting = 18948.78119937 -18804.32028591 entropy T*S EENTRO = 0.04163285 eigenvalues EBANDS = -2132.43716491 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47359428 eV energy without entropy = -383.51522714 energy(sigma->0) = -383.48747190 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.4713272E-03 (-0.4644420E-04) number of electron 183.9999985 magnetization augmentation part 6.1467903 magnetization Broyden mixing: rms(total) = 0.20597E-02 rms(broyden)= 0.20476E-02 rms(prec ) = 0.22285E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6606 7.9728 4.1042 4.1042 4.3858 2.5740 2.5740 1.7355 1.6268 1.2220 1.2220 0.9090 0.9090 1.1005 1.1005 0.9681 0.9681 0.8557 0.8557 0.8344 0.8344 0.3855 0.4100 0.5574 0.7182 0.7182 0.5950 0.5950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14380.62971898 -Hartree energ DENC = -20738.67398413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25511411 PAW double counting = 18947.84875109 -18803.38783480 entropy T*S EENTRO = 0.04345981 eigenvalues EBANDS = -2132.43099628 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47406561 eV energy without entropy = -383.51752543 energy(sigma->0) = -383.48855222 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.1446437E-03 (-0.2361072E-04) number of electron 183.9999985 magnetization augmentation part 6.1468954 magnetization Broyden mixing: rms(total) = 0.20308E-02 rms(broyden)= 0.20253E-02 rms(prec ) = 0.21815E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6510 8.0080 4.5155 4.5155 4.4384 2.5973 2.5973 1.9673 1.4536 1.2164 1.2164 0.9129 0.9129 1.0763 1.0763 0.9629 0.9629 0.8821 0.8821 0.8797 0.7008 0.7008 0.7609 0.5573 0.6044 0.6044 0.3855 0.4100 0.4297 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14380.62971898 -Hartree energ DENC = -20738.67739905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25457847 PAW double counting = 18948.15874524 -18803.69775571 entropy T*S EENTRO = 0.04433052 eigenvalues EBANDS = -2132.42813430 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47421026 eV energy without entropy = -383.51854078 energy(sigma->0) = -383.48898710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 444 total energy-change (2. order) :-0.3093304E-04 (-0.9958933E-05) number of electron 183.9999985 magnetization augmentation part 6.1468699 magnetization Broyden mixing: rms(total) = 0.29330E-02 rms(broyden)= 0.29242E-02 rms(prec ) = 0.31895E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5827 8.0323 4.1316 4.1316 4.4615 2.5864 2.5864 1.9632 1.4828 1.2180 1.2180 0.9057 0.9057 0.3072 1.0713 1.0713 0.9687 0.9687 0.8881 0.8881 0.7033 0.7033 0.8228 0.8228 0.6052 0.6052 0.3855 0.4100 0.5573 0.4977 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14380.62971898 -Hartree energ DENC = -20738.66734813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25442741 PAW double counting = 18947.98634332 -18803.52537906 entropy T*S EENTRO = 0.04567306 eigenvalues EBANDS = -2132.43938236 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47424119 eV energy without entropy = -383.51991425 energy(sigma->0) = -383.48946554 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.2057046E-04 (-0.5836836E-05) number of electron 183.9999985 magnetization augmentation part 6.1468727 magnetization Broyden mixing: rms(total) = 0.31216E-02 rms(broyden)= 0.31213E-02 rms(prec ) = 0.32987E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5531 8.0463 4.3549 4.3549 4.4780 2.5944 2.5944 1.8783 1.5704 1.2135 1.2135 0.3058 0.8721 0.8721 1.0717 1.0717 0.9856 0.9856 0.8916 0.8385 0.8385 0.6312 0.6312 0.7138 0.7138 0.3855 0.4100 0.5576 0.5947 0.5947 0.3289 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14380.62971898 -Hartree energ DENC = -20738.67381795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25451067 PAW double counting = 18947.98891021 -18803.52796292 entropy T*S EENTRO = 0.04527928 eigenvalues EBANDS = -2132.43260562 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47426176 eV energy without entropy = -383.51954104 energy(sigma->0) = -383.48935485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) : 0.2118959E-05 (-0.5021608E-06) number of electron 183.9999985 magnetization augmentation part 6.1468727 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14380.62971898 -Hartree energ DENC = -20738.66731242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25444558 PAW double counting = 18947.91078674 -18803.44981806 entropy T*S EENTRO = 0.04581229 eigenvalues EBANDS = -2132.43959835 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47425964 eV energy without entropy = -383.52007193 energy(sigma->0) = -383.48953040 -------------------------------------------------------------------------------------------------------- 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 -57.5570 2 -57.4042 3 -57.9518 4 -57.6601 5 -57.5276 6 -58.0356 7 -93.0321 8 -93.4945 9 -93.0131 10 -92.7500 11 -92.7460 12 -93.1699 13 -93.5819 14 -93.1408 15 -92.8289 16 -92.8406 17 -79.3557 18 -79.6662 19 -80.4136 20 -80.2157 21 -79.5643 22 -79.8120 23 -80.5125 24 -80.2997 25 -71.9363 26 -72.1961 27 -72.1959 28 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10.92998 10.22305 10.00529 -0.30898 1.41705 0.00213 Kinetic 2745.83602 2742.09917 2723.16367 -5.09988 18.72639 6.52139 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.5717459 -11.2770175 -11.1310137 0.4089355 -0.0882797 0.5034829 in kB -1.7039594 -2.0075313 -1.9815398 0.0727986 -0.0157155 0.0896299 external PRESSURE = -1.8976768 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 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0.330E+02 -.441E-01 -.352E-01 -.244E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.33240 10.55194 4.78010 -0.064224 0.020052 0.021898 7.88334 7.93532 4.06741 -0.022348 0.011365 -0.006432 3.97943 9.12867 3.30897 -0.002985 -0.000708 0.000409 19.55320 12.79057 7.40283 -0.058338 -0.023039 -0.018865 16.69062 11.60869 7.55103 -0.027285 -0.129816 0.014572 17.98516 15.50876 7.38582 0.010397 0.029258 0.000436 7.93811 9.79850 4.15389 0.064962 0.017268 0.038495 4.92900 10.72159 3.57352 -0.043590 0.006195 -0.017714 10.67127 10.80503 5.30037 -0.004635 -0.075726 -0.042577 13.30128 9.48521 5.23603 0.088682 -0.090093 0.181335 11.11032 8.44521 7.17280 0.002381 0.109438 -0.136458 18.35910 11.50193 6.73157 -0.022292 -0.014271 0.048126 19.42865 14.51653 6.71608 -0.029986 -0.062690 0.084971 19.22151 8.43297 6.63637 -0.009602 0.035966 0.021877 17.25357 6.42264 5.56995 0.123529 -0.076250 0.027461 17.10972 7.31937 8.49953 -0.219917 -0.063906 -0.161486 8.30983 10.42292 2.66871 -0.000832 0.010346 0.006201 9.12431 10.23545 5.21948 0.000025 0.008215 -0.003741 5.65282 11.25029 2.15743 0.086848 -0.083685 0.140346 3.86401 11.93282 4.00087 0.162832 0.038910 -0.086470 18.15834 11.67173 5.09740 0.062917 0.012035 -0.040749 18.95762 10.00084 7.05797 0.023210 0.017119 -0.001810 19.31382 14.27843 5.06467 0.000875 0.036946 -0.092446 20.83782 15.37136 6.94616 0.070235 0.255680 0.182203 11.69810 9.52671 5.91307 -0.001673 -0.009363 -0.018007 10.23930 9.20636 8.44870 -0.094268 -0.034761 -0.029541 13.86146 11.12084 5.23503 0.154745 -0.066087 -0.151007 17.84474 7.40825 6.90173 0.002500 -0.006464 -0.003914 18.15891 7.70099 9.80197 0.190950 -0.024951 0.121753 18.29710 5.16157 5.00519 -0.019572 0.143201 -0.081182 5.98389 9.98674 5.66251 0.006379 0.014707 -0.016122 6.57587 11.57003 5.13625 -0.000367 -0.034279 -0.014956 7.55694 10.86464 2.22410 -0.013771 -0.004949 -0.020386 7.72136 7.47317 5.05168 -0.002115 0.000136 0.022963 8.83274 7.55181 3.66599 0.021684 -0.009561 -0.003136 7.08109 7.60321 3.39178 -0.016772 -0.032437 -0.010810 3.18485 9.25862 2.55774 0.001700 -0.011661 0.006308 3.51012 8.78338 4.24454 0.001598 0.002091 -0.020098 4.64390 8.32418 2.95834 -0.007860 0.012517 0.000677 5.09508 11.71057 1.51553 -0.097874 0.080145 -0.108049 3.01642 11.67097 4.38203 -0.164716 -0.043963 0.071138 11.16713 11.20994 3.95456 -0.054188 -0.005390 0.024189 10.65134 11.97232 6.23060 -0.006650 -0.005670 -0.008922 14.09332 8.50783 6.06227 -0.056982 0.043668 -0.066573 13.36050 9.04655 3.81143 -0.036722 -0.011996 -0.046057 10.17192 7.45711 6.57400 -0.035034 -0.044082 0.001947 12.30239 7.77354 7.75074 0.057192 -0.028473 0.028960 9.28824 9.52820 8.28094 0.012069 -0.007637 0.007193 10.71181 9.81867 9.10664 0.048645 0.051794 0.054371 14.67096 11.36104 4.66153 -0.054214 0.030056 -0.004839 13.91402 11.60159 6.12718 0.047681 0.106857 0.151940 19.41632 12.81764 8.49701 0.044422 0.042974 0.031604 20.58526 12.44474 7.22321 0.014958 -0.010606 -0.025464 18.56048 12.48416 4.72557 -0.010292 0.004449 0.021637 16.72494 11.48390 8.64400 0.032470 0.011063 -0.033113 16.08435 10.78942 7.13567 -0.127571 0.027596 0.054439 16.19016 12.55855 7.32076 -0.049621 0.060268 0.007752 17.95991 16.51899 6.94662 0.007182 -0.018225 -0.000767 18.04979 15.62306 8.48000 0.008249 -0.007836 -0.011643 17.01953 15.03028 7.16427 0.017780 -0.029677 -0.013046 19.52501 15.02981 4.48677 -0.010169 -0.031653 0.021830 20.84714 16.05155 7.64350 -0.001531 -0.165795 -0.182215 19.55683 8.33480 5.18549 0.027215 -0.015986 -0.042274 20.38847 8.01075 7.46026 0.026510 -0.046304 0.004053 16.00352 5.78176 6.06344 -0.031384 0.008952 0.024567 17.00990 7.27593 4.37665 -0.004467 0.044047 -0.021627 15.97715 8.29061 8.60633 0.043541 -0.028196 -0.000462 16.60571 5.92143 8.67023 0.046610 0.054938 0.004218 18.35290 8.67394 10.02066 -0.007662 0.046697 0.021152 18.97467 7.12579 10.00454 -0.051305 0.020686 -0.011759 19.03093 5.37416 4.33067 -0.062235 -0.016912 0.063882 18.56858 4.38920 5.60645 0.014073 -0.042540 0.039811 ----------------------------------------------------------------------------------- total drift: 0.026642 -0.067292 0.008481 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4742596399 eV energy without entropy= -383.5200719270 energy(sigma->0) = -383.48953040 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.178 2 0.672 1.506 0.017 2.196 3 0.672 1.503 0.017 2.192 4 0.672 1.494 0.013 2.179 5 0.673 1.509 0.017 2.199 6 0.671 1.503 0.017 2.191 7 0.667 0.962 0.334 1.964 8 0.672 0.959 0.318 1.949 9 0.678 0.960 0.266 1.904 10 0.680 0.984 0.238 1.902 11 0.679 0.983 0.235 1.897 12 0.666 0.963 0.336 1.966 13 0.672 0.960 0.320 1.953 14 0.674 0.966 0.275 1.914 15 0.678 0.979 0.234 1.891 16 0.680 0.980 0.237 1.897 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.212 19 1.241 2.955 0.010 4.206 20 1.245 2.946 0.011 4.201 21 1.244 2.949 0.010 4.203 22 1.234 2.977 0.005 4.215 23 1.242 2.953 0.010 4.204 24 1.245 2.942 0.010 4.198 25 0.973 2.194 0.006 3.173 26 0.963 2.237 0.014 3.214 27 0.968 2.230 0.014 3.212 28 0.974 2.193 0.006 3.173 29 0.963 2.241 0.014 3.218 30 0.963 2.232 0.014 3.209 31 0.159 0.002 0.000 0.161 32 0.158 0.002 0.000 0.160 33 0.148 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 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.163 39 0.161 0.002 0.000 0.163 40 0.155 0.006 0.000 0.161 41 0.156 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 0.151 45 0.152 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.153 48 0.161 0.004 0.000 0.165 49 0.162 0.004 0.000 0.166 50 0.160 0.004 0.000 0.164 51 0.162 0.004 0.000 0.166 52 0.159 0.002 0.000 0.162 53 0.159 0.002 0.000 0.161 54 0.149 0.006 0.000 0.155 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 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 0.163 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.153 0.006 0.000 0.159 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 0.151 0.001 0.000 0.152 68 0.151 0.001 0.000 0.152 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.160 0.004 0.000 0.165 72 0.162 0.004 0.000 0.166 -------------------------------------------------- tot 33.11 55.78 3.03 91.93 total amount of memory used by VASP MPI-rank0 563013. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7981. 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): 700.764 User time (sec): 613.599 System time (sec): 87.165 Elapsed time (sec): 702.496 Maximum memory used (kb): 1305076. Average memory used (kb): N/A Minor page faults: 395897 Major page faults: 0 Voluntary context switches: 14186