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 05:27:44 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 0.226 0.525 0.343- 31 1.10 32 1.11 8 1.85 7 1.87 2 0.278 0.394 0.296- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.148 0.454 0.245- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.652 0.647 0.469- 53 1.09 52 1.15 12 1.71 13 1.89 5 0.575 0.593 0.539- 55 1.17 12 1.92 6 0.585 0.777 0.468- 59 1.10 60 1.10 58 1.11 13 1.91 7 0.279 0.488 0.302- 18 1.65 17 1.65 2 1.87 1 1.87 8 0.180 0.533 0.263- 20 1.66 19 1.68 1 1.85 3 1.87 9 0.369 0.537 0.375- 51 1.44 42 1.46 43 1.51 18 1.65 25 1.76 27 2.18 10 0.442 0.460 0.337- 45 1.50 25 1.77 11 0.384 0.418 0.505- 47 1.51 46 1.51 25 1.72 26 1.73 12 0.616 0.585 0.441- 22 1.68 4 1.71 21 1.81 5 1.92 13 0.635 0.731 0.422- 24 1.67 23 1.68 4 1.89 6 1.91 14 0.626 0.423 0.419- 64 1.48 63 1.52 22 1.63 28 1.75 15 0.560 0.323 0.348- 65 1.49 66 1.50 28 1.72 30 1.75 16 0.556 0.368 0.545- 67 1.49 68 1.51 29 1.68 28 1.81 17 0.292 0.518 0.203- 33 0.98 7 1.65 18 0.317 0.512 0.375- 7 1.65 9 1.65 19 0.204 0.561 0.169- 40 0.98 8 1.68 20 0.144 0.593 0.292- 41 0.97 8 1.66 21 0.585 0.590 0.337- 54 1.03 12 1.81 22 0.623 0.502 0.444- 14 1.63 12 1.68 23 0.629 0.717 0.312- 61 0.97 13 1.68 24 0.681 0.776 0.436- 62 0.96 13 1.67 25 0.397 0.467 0.415- 11 1.72 9 1.76 10 1.77 26 0.356 0.457 0.592- 48 1.01 49 1.01 11 1.73 27 0.422 0.568 0.284- 42 1.16 51 1.28 9 2.18 28 0.579 0.372 0.434- 15 1.72 14 1.75 16 1.81 29 0.592 0.387 0.627- 69 1.02 70 1.03 16 1.68 30 0.594 0.259 0.307- 72 1.01 71 1.01 15 1.75 31 0.215 0.496 0.402- 1 1.10 32 0.235 0.576 0.367- 1 1.11 33 0.267 0.541 0.173- 17 0.98 34 0.273 0.371 0.361- 2 1.10 35 0.310 0.375 0.269- 2 1.10 36 0.251 0.378 0.251- 2 1.10 37 0.121 0.460 0.195- 3 1.10 38 0.132 0.437 0.307- 3 1.10 39 0.170 0.413 0.222- 3 1.10 40 0.185 0.583 0.126- 19 0.98 41 0.116 0.580 0.317- 20 0.97 42 0.384 0.556 0.286- 27 1.16 9 1.46 43 0.371 0.595 0.439- 9 1.51 44 0.484 0.443 0.413- 45 0.456 0.423 0.255- 10 1.50 46 0.352 0.366 0.466- 11 1.51 47 0.425 0.386 0.541- 11 1.51 48 0.325 0.475 0.578- 26 1.01 49 0.372 0.489 0.633- 26 1.01 50 0.479 0.559 0.314- 51 0.397 0.592 0.346- 27 1.28 9 1.44 52 0.636 0.643 0.538- 4 1.15 53 0.687 0.634 0.462- 4 1.09 54 0.599 0.624 0.294- 21 1.03 55 0.569 0.599 0.616- 5 1.17 56 0.589 0.517 0.522- 57 0.539 0.615 0.486- 58 0.584 0.828 0.438- 6 1.11 59 0.586 0.784 0.541- 6 1.10 60 0.552 0.754 0.453- 6 1.10 61 0.635 0.754 0.273- 23 0.97 62 0.680 0.808 0.485- 24 0.96 63 0.636 0.419 0.319- 14 1.52 64 0.665 0.402 0.473- 14 1.48 65 0.518 0.291 0.380- 15 1.49 66 0.552 0.366 0.269- 15 1.50 67 0.519 0.418 0.559- 16 1.49 68 0.538 0.298 0.554- 16 1.51 69 0.596 0.435 0.645- 29 1.02 70 0.619 0.358 0.644- 29 1.03 71 0.619 0.271 0.264- 30 1.01 72 0.604 0.222 0.348- 30 1.01 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) 0.225850050 0.524980720 0.343489390 0.278131820 0.394307100 0.295671280 0.147998350 0.453780310 0.245010760 0.652298360 0.646738010 0.469233810 0.574575540 0.592866390 0.539010240 0.584758130 0.777155490 0.467958430 0.279117530 0.487556540 0.301662030 0.179647450 0.533412820 0.262687000 0.368963270 0.537258020 0.375140040 0.441586440 0.460205600 0.336894440 0.383546360 0.417656860 0.505076490 0.615688700 0.584870250 0.441110660 0.635357750 0.730651900 0.422079240 0.626470780 0.422653940 0.418733270 0.560254850 0.322859220 0.348339590 0.555720530 0.368121350 0.544892240 0.292017180 0.518359170 0.202779610 0.316684330 0.511784590 0.374873290 0.204213260 0.561122100 0.169455580 0.144142570 0.593284140 0.291519010 0.585116690 0.590075110 0.337172510 0.622738570 0.501704010 0.444155980 0.629175440 0.716730900 0.312486940 0.681251880 0.776388430 0.436196940 0.397353040 0.466506640 0.414737910 0.355534650 0.456880740 0.591675340 0.421985380 0.568172460 0.284399880 0.579437850 0.371874470 0.434382200 0.591649340 0.386756610 0.626800160 0.594239850 0.258918850 0.307362710 0.214583720 0.496337050 0.402158180 0.234565270 0.575689850 0.367326670 0.267241730 0.541107030 0.172516420 0.272772050 0.370872470 0.360966760 0.309725440 0.374863870 0.269068640 0.251362420 0.377767580 0.250813810 0.121475720 0.460395670 0.195134120 0.132314320 0.436607670 0.307468650 0.170007060 0.413373980 0.221779580 0.184915370 0.582681450 0.125623890 0.115596880 0.580484720 0.317016220 0.384233890 0.556005060 0.286121640 0.371277800 0.595379210 0.439427020 0.483539370 0.442636590 0.412581330 0.455684180 0.422877490 0.254930520 0.352479610 0.366088310 0.465937920 0.425360480 0.385763980 0.541100640 0.324827350 0.474809900 0.578053440 0.371740930 0.488722790 0.632904130 0.478504170 0.558660100 0.314438140 0.396950440 0.591571210 0.345671140 0.635728580 0.643391380 0.538364840 0.687455770 0.634397440 0.462278400 0.599303500 0.623880560 0.293888210 0.569157570 0.599102720 0.615780790 0.588822950 0.517052000 0.521641040 0.538789960 0.614668330 0.486196070 0.583584860 0.827890770 0.438402680 0.586365160 0.783677300 0.540911870 0.552204260 0.754081650 0.452929850 0.635005250 0.754017840 0.273012160 0.680272970 0.807526890 0.485057210 0.636395090 0.418531460 0.319355170 0.665411330 0.402461400 0.473019900 0.518255470 0.290874650 0.380377110 0.551613530 0.366188910 0.268515250 0.519407040 0.418258570 0.558523860 0.537554230 0.298205820 0.554044750 0.596257740 0.435391340 0.644677250 0.618740980 0.358351160 0.644120810 0.618914600 0.271345270 0.264480010 0.603772890 0.221678750 0.348205020 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) 0.22585005 0.52498072 0.34348939 0.27813182 0.39430710 0.29567128 0.14799835 0.45378031 0.24501076 0.65229836 0.64673801 0.46923381 0.57457554 0.59286639 0.53901024 0.58475813 0.77715549 0.46795843 0.27911753 0.48755654 0.30166203 0.17964745 0.53341282 0.26268700 0.36896327 0.53725802 0.37514004 0.44158644 0.46020560 0.33689444 0.38354636 0.41765686 0.50507649 0.61568870 0.58487025 0.44111066 0.63535775 0.73065190 0.42207924 0.62647078 0.42265394 0.41873327 0.56025485 0.32285922 0.34833959 0.55572053 0.36812135 0.54489224 0.29201718 0.51835917 0.20277961 0.31668433 0.51178459 0.37487329 0.20421326 0.56112210 0.16945558 0.14414257 0.59328414 0.29151901 0.58511669 0.59007511 0.33717251 0.62273857 0.50170401 0.44415598 0.62917544 0.71673090 0.31248694 0.68125188 0.77638843 0.43619694 0.39735304 0.46650664 0.41473791 0.35553465 0.45688074 0.59167534 0.42198538 0.56817246 0.28439988 0.57943785 0.37187447 0.43438220 0.59164934 0.38675661 0.62680016 0.59423985 0.25891885 0.30736271 0.21458372 0.49633705 0.40215818 0.23456527 0.57568985 0.36732667 0.26724173 0.54110703 0.17251642 0.27277205 0.37087247 0.36096676 0.30972544 0.37486387 0.26906864 0.25136242 0.37776758 0.25081381 0.12147572 0.46039567 0.19513412 0.13231432 0.43660767 0.30746865 0.17000706 0.41337398 0.22177958 0.18491537 0.58268145 0.12562389 0.11559688 0.58048472 0.31701622 0.38423389 0.55600506 0.28612164 0.37127780 0.59537921 0.43942702 0.48353937 0.44263659 0.41258133 0.45568418 0.42287749 0.25493052 0.35247961 0.36608831 0.46593792 0.42536048 0.38576398 0.54110064 0.32482735 0.47480990 0.57805344 0.37174093 0.48872279 0.63290413 0.47850417 0.55866010 0.31443814 0.39695044 0.59157121 0.34567114 0.63572858 0.64339138 0.53836484 0.68745577 0.63439744 0.46227840 0.59930350 0.62388056 0.29388821 0.56915757 0.59910272 0.61578079 0.58882295 0.51705200 0.52164104 0.53878996 0.61466833 0.48619607 0.58358486 0.82789077 0.43840268 0.58636516 0.78367730 0.54091187 0.55220426 0.75408165 0.45292985 0.63500525 0.75401784 0.27301216 0.68027297 0.80752689 0.48505721 0.63639509 0.41853146 0.31935517 0.66541133 0.40246140 0.47301990 0.51825547 0.29087465 0.38037711 0.55161353 0.36618891 0.26851525 0.51940704 0.41825857 0.55852386 0.53755423 0.29820582 0.55404475 0.59625774 0.43539134 0.64467725 0.61874098 0.35835116 0.64412081 0.61891460 0.27134527 0.26448001 0.60377289 0.22167875 0.34820502 position of ions in cartesian coordinates (Angst): 6.77550150 10.49961440 5.15234085 8.34395460 7.88614200 4.43506920 4.43995050 9.07560620 3.67516140 19.56895080 12.93476020 7.03850715 17.23726620 11.85732780 8.08515360 17.54274390 15.54310980 7.01937645 8.37352590 9.75113080 4.52493045 5.38942350 10.66825640 3.94030500 11.06889810 10.74516040 5.62710060 13.24759320 9.20411200 5.05341660 11.50639080 8.35313720 7.57614735 18.47066100 11.69740500 6.61665990 19.06073250 14.61303800 6.33118860 18.79412340 8.45307880 6.28099905 16.80764550 6.45718440 5.22509385 16.67161590 7.36242700 8.17338360 8.76051540 10.36718340 3.04169415 9.50052990 10.23569180 5.62309935 6.12639780 11.22244200 2.54183370 4.32427710 11.86568280 4.37278515 17.55350070 11.80150220 5.05758765 18.68215710 10.03408020 6.66233970 18.87526320 14.33461800 4.68730410 20.43755640 15.52776860 6.54295410 11.92059120 9.33013280 6.22106865 10.66603950 9.13761480 8.87513010 12.65956140 11.36344920 4.26599820 17.38313550 7.43748940 6.51573300 17.74948020 7.73513220 9.40200240 17.82719550 5.17837700 4.61044065 6.43751160 9.92674100 6.03237270 7.03695810 11.51379700 5.50990005 8.01725190 10.82214060 2.58774630 8.18316150 7.41744940 5.41450140 9.29176320 7.49727740 4.03602960 7.54087260 7.55535160 3.76220715 3.64427160 9.20791340 2.92701180 3.96942960 8.73215340 4.61202975 5.10021180 8.26747960 3.32669370 5.54746110 11.65362900 1.88435835 3.46790640 11.60969440 4.75524330 11.52701670 11.12010120 4.29182460 11.13833400 11.90758420 6.59140530 14.50618110 8.85273180 6.18871995 13.67052540 8.45754980 3.82395780 10.57438830 7.32176620 6.98906880 12.76081440 7.71527960 8.11650960 9.74482050 9.49619800 8.67080160 11.15222790 9.77445580 9.49356195 14.35512510 11.17320200 4.71657210 11.90851320 11.83142420 5.18506710 19.07185740 12.86782760 8.07547260 20.62367310 12.68794880 6.93417600 17.97910500 12.47761120 4.40832315 17.07472710 11.98205440 9.23671185 17.66468850 10.34104000 7.82461560 16.16369880 12.29336660 7.29294105 17.50754580 16.55781540 6.57604020 17.59095480 15.67354600 8.11367805 16.56612780 15.08163300 6.79394775 19.05015750 15.08035680 4.09518240 20.40818910 16.15053780 7.27585815 19.09185270 8.37062920 4.79032755 19.96233990 8.04922800 7.09529850 15.54766410 5.81749300 5.70565665 16.54840590 7.32377820 4.02772875 15.58221120 8.36517140 8.37785790 16.12662690 5.96411640 8.31067125 17.88773220 8.70782680 9.67015875 18.56222940 7.16702320 9.66181215 18.56743800 5.42690540 3.96720015 18.11318670 4.43357500 5.22307530 -------------------------------------------------------------------------------------------------------- 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 563003. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7971. 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 1422 (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) : 0.1431846E+04 (-0.4411504E+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 = 15132.39801683 -Hartree energ DENC = -20676.57558276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.05808752 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00843892 eigenvalues EBANDS = -1092.87643085 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1431.84560400 eV energy without entropy = 1431.85404292 energy(sigma->0) = 1431.84841697 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1197155E+04 (-0.1122729E+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 = 15132.39801683 -Hartree energ DENC = -20676.57558276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.05808752 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.06570049 eigenvalues EBANDS = -2290.10530118 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 234.69087308 eV energy without entropy = 234.62517259 energy(sigma->0) = 234.66897292 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5726413E+03 (-0.5677086E+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 = 15132.39801683 -Hartree energ DENC = -20676.57558276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.05808752 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2862.69253270 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -337.95046312 eV energy without entropy = -337.96205893 energy(sigma->0) = -337.95432839 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7560209E+02 (-0.7501293E+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 = 15132.39801683 -Hartree energ DENC = -20676.57558276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.05808752 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2938.29462513 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.55255555 eV energy without entropy = -413.56415136 energy(sigma->0) = -413.55642082 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1896193E+01 (-0.1888980E+01) number of electron 183.9999866 magnetization augmentation part 8.0301064 magnetization Broyden mixing: rms(total) = 0.41343E+01 rms(broyden)= 0.41318E+01 rms(prec ) = 0.42903E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15132.39801683 -Hartree energ DENC = -20676.57558276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.05808752 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2940.19081860 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.44874902 eV energy without entropy = -415.46034483 energy(sigma->0) = -415.45261429 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4275831E+02 (-0.1431662E+02) number of electron 183.9999884 magnetization augmentation part 6.1233066 magnetization Broyden mixing: rms(total) = 0.20215E+01 rms(broyden)= 0.20207E+01 rms(prec ) = 0.20584E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1287 1.1287 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15132.39801683 -Hartree energ DENC = -21087.44142786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 447.07259152 PAW double counting = 9941.11412079 -9795.25517807 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2505.83186212 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.69043750 eV energy without entropy = -372.70203331 energy(sigma->0) = -372.69430277 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3132567E+01 (-0.1170192E+01) number of electron 183.9999884 magnetization augmentation part 5.8923187 magnetization Broyden mixing: rms(total) = 0.10074E+01 rms(broyden)= 0.10072E+01 rms(prec ) = 0.10324E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2640 1.2640 1.2640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15132.39801683 -Hartree energ DENC = -21211.34861352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 454.06127787 PAW double counting = 14430.65538634 -14285.26223428 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -2385.31500498 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.55787032 eV energy without entropy = -369.56946615 energy(sigma->0) = -369.56173560 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1361465E+01 (-0.1756551E+00) number of electron 183.9999883 magnetization augmentation part 5.9459674 magnetization Broyden mixing: rms(total) = 0.42597E+00 rms(broyden)= 0.42594E+00 rms(prec ) = 0.44436E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4677 2.2756 1.0637 1.0637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15132.39801683 -Hartree energ DENC = -21286.81618234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.94804748 PAW double counting = 16612.73810084 -16467.53813673 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2312.17955307 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.19640558 eV energy without entropy = -368.20800140 energy(sigma->0) = -368.20027085 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5318356E+00 (-0.6373760E-01) number of electron 183.9999883 magnetization augmentation part 5.9376996 magnetization Broyden mixing: rms(total) = 0.92760E-01 rms(broyden)= 0.92694E-01 rms(prec ) = 0.11344E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3808 2.2798 1.0665 1.0665 1.1104 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15132.39801683 -Hartree energ DENC = -21366.33506379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.71213379 PAW double counting = 18229.19922132 -18084.20615427 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -2235.68602533 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -367.66457003 eV energy without entropy = -367.67616585 energy(sigma->0) = -367.66843530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5935856E-01 (-0.1068461E-01) number of electron 183.9999884 magnetization augmentation part 5.9224060 magnetization Broyden mixing: rms(total) = 0.67984E-01 rms(broyden)= 0.67967E-01 rms(prec ) = 0.84960E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3653 2.2061 0.8746 1.0890 1.0890 1.5677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15132.39801683 -Hartree energ DENC = -21389.73667625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.29791851 PAW double counting = 18265.39986010 -18120.38558215 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -2212.83204995 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -367.60521147 eV energy without entropy = -367.61680730 energy(sigma->0) = -367.60907675 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3271135E-01 (-0.2082783E-02) number of electron 183.9999883 magnetization augmentation part 5.9192681 magnetization Broyden mixing: rms(total) = 0.39144E-01 rms(broyden)= 0.39137E-01 rms(prec ) = 0.55878E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4551 2.3455 2.3455 0.9354 0.9354 1.0846 1.0846 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15132.39801683 -Hartree energ DENC = -21408.25172913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.58754837 PAW double counting = 18242.43873898 -18097.36108722 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -2194.63728937 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -367.57250012 eV energy without entropy = -367.58409595 energy(sigma->0) = -367.57636540 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2238497E-01 (-0.1633280E-02) number of electron 183.9999884 magnetization augmentation part 5.9189097 magnetization Broyden mixing: rms(total) = 0.20209E-01 rms(broyden)= 0.20204E-01 rms(prec ) = 0.34108E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4899 2.7751 2.5316 1.1102 1.1102 0.9601 0.9711 0.9711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15132.39801683 -Hartree energ DENC = -21430.98316503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.94532712 PAW double counting = 18220.81763124 -18075.68933234 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -2172.29189441 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -367.55011515 eV energy without entropy = -367.56171099 energy(sigma->0) = -367.55398043 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.7298928E-03 (-0.1340802E-02) number of electron 183.9999884 magnetization augmentation part 5.9162218 magnetization Broyden mixing: rms(total) = 0.15052E-01 rms(broyden)= 0.15047E-01 rms(prec ) = 0.23945E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4943 3.1222 2.4981 1.2531 1.2531 1.0316 1.0316 0.8823 0.8823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15132.39801683 -Hartree energ DENC = -21447.63111850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.16257682 PAW double counting = 18200.49582999 -18055.34434147 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -2155.88365036 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -367.54938526 eV energy without entropy = -367.56098109 energy(sigma->0) = -367.55325054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1103048E-01 (-0.6297949E-03) number of electron 183.9999884 magnetization augmentation part 5.9160563 magnetization Broyden mixing: rms(total) = 0.10175E-01 rms(broyden)= 0.10170E-01 rms(prec ) = 0.15793E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6115 3.8761 2.5161 1.9374 1.1495 1.1495 0.9355 0.9355 1.0021 1.0021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15132.39801683 -Hartree energ DENC = -21459.91136138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.25480083 PAW double counting = 18181.61535640 -18036.45012104 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -2143.72040879 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -367.56041574 eV energy without entropy = -367.57201156 energy(sigma->0) = -367.56428101 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1136983E-01 (-0.3736989E-03) number of electron 183.9999884 magnetization augmentation part 5.9153558 magnetization Broyden mixing: rms(total) = 0.53908E-02 rms(broyden)= 0.53879E-02 rms(prec ) = 0.85569E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7449 5.3223 2.5407 2.4258 1.1129 1.1129 0.9401 1.0066 1.0066 0.9905 0.9905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15132.39801683 -Hartree energ DENC = -21470.90570561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.33470307 PAW double counting = 18172.22349713 -18027.05297660 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -2132.82262180 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -367.57178557 eV energy without entropy = -367.58338139 energy(sigma->0) = -367.57565084 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.8880903E-02 (-0.1952993E-03) number of electron 183.9999884 magnetization augmentation part 5.9148730 magnetization Broyden mixing: rms(total) = 0.42003E-02 rms(broyden)= 0.41981E-02 rms(prec ) = 0.57367E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7203 5.6310 2.6138 2.4432 1.1823 1.1823 1.1154 0.9131 0.9913 0.9913 0.9300 0.9300 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15132.39801683 -Hartree energ DENC = -21476.75201269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.36688741 PAW double counting = 18172.41304557 -18027.24092514 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -2127.01897987 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -367.58066647 eV energy without entropy = -367.59226229 energy(sigma->0) = -367.58453175 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.8092025E-02 (-0.5629266E-04) number of electron 183.9999884 magnetization augmentation part 5.9153481 magnetization Broyden mixing: rms(total) = 0.30104E-02 rms(broyden)= 0.30094E-02 rms(prec ) = 0.41005E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8071 6.1295 3.0879 2.4696 1.7042 1.3680 0.9951 0.9951 0.9983 1.0001 1.0001 0.9688 0.9688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15132.39801683 -Hartree energ DENC = -21478.10339606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.35754818 PAW double counting = 18177.28431506 -18032.11162190 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -2125.66692203 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -367.58875850 eV energy without entropy = -367.60035432 energy(sigma->0) = -367.59262377 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8487838E-02 (-0.6118322E-04) number of electron 183.9999884 magnetization augmentation part 5.9149944 magnetization Broyden mixing: rms(total) = 0.17104E-02 rms(broyden)= 0.17100E-02 rms(prec ) = 0.22935E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8565 6.9757 3.4005 2.3431 2.3431 1.2219 1.2219 0.8667 0.9278 0.9278 1.0242 1.0242 0.9287 0.9287 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15132.39801683 -Hartree energ DENC = -21479.59550114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.35125585 PAW double counting = 18184.86180501 -18039.69009572 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -2124.17602858 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -367.59724633 eV energy without entropy = -367.60884216 energy(sigma->0) = -367.60111161 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2607184E-02 (-0.1040039E-04) number of electron 183.9999884 magnetization augmentation part 5.9149708 magnetization Broyden mixing: rms(total) = 0.12657E-02 rms(broyden)= 0.12655E-02 rms(prec ) = 0.16677E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8904 7.2413 3.8112 2.4232 2.4232 1.3512 1.3512 1.0041 1.0041 1.0407 1.0407 0.9231 0.9231 0.9645 0.9645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15132.39801683 -Hartree energ DENC = -21480.04641315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.34648168 PAW double counting = 18184.53964520 -18039.36683224 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -2123.72405325 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -367.59985352 eV energy without entropy = -367.61144934 energy(sigma->0) = -367.60371879 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.2332753E-02 (-0.1285729E-04) number of electron 183.9999884 magnetization augmentation part 5.9149475 magnetization Broyden mixing: rms(total) = 0.83083E-03 rms(broyden)= 0.83029E-03 rms(prec ) = 0.10627E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8732 7.5471 4.0289 2.4329 2.4329 1.4408 1.4408 0.9451 0.9451 1.0394 1.0394 1.0942 0.9602 0.9602 0.8953 0.8953 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15132.39801683 -Hartree energ DENC = -21480.28494114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.34245874 PAW double counting = 18183.75509068 -18038.58209658 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -2123.48401621 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -367.60218627 eV energy without entropy = -367.61378209 energy(sigma->0) = -367.60605154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.6777649E-03 (-0.1771219E-05) number of electron 183.9999884 magnetization augmentation part 5.9148606 magnetization Broyden mixing: rms(total) = 0.61858E-03 rms(broyden)= 0.61847E-03 rms(prec ) = 0.79802E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9475 7.9223 4.6641 2.6208 2.6208 1.5183 1.5183 1.2270 1.2270 1.0020 1.0020 0.9423 0.9423 1.0285 1.0285 0.9476 0.9476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15132.39801683 -Hartree energ DENC = -21480.41546310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.34284181 PAW double counting = 18183.59459409 -18038.42171486 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -2123.35444022 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -367.60286404 eV energy without entropy = -367.61445986 energy(sigma->0) = -367.60672931 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.8337740E-03 (-0.4807226E-05) number of electron 183.9999884 magnetization augmentation part 5.9148998 magnetization Broyden mixing: rms(total) = 0.37891E-03 rms(broyden)= 0.37850E-03 rms(prec ) = 0.47072E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9310 8.1281 5.0672 2.6070 2.6070 1.8864 1.2423 1.2423 1.2458 1.2458 0.9726 0.9726 0.9375 0.9375 0.9809 0.9809 0.8870 0.8870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15132.39801683 -Hartree energ DENC = -21480.48040876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.34100352 PAW double counting = 18182.83484910 -18037.66173932 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -2123.28872059 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -367.60369781 eV energy without entropy = -367.61529363 energy(sigma->0) = -367.60756308 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1602855E-03 (-0.4879240E-06) number of electron 183.9999884 magnetization augmentation part 5.9148813 magnetization Broyden mixing: rms(total) = 0.34117E-03 rms(broyden)= 0.34109E-03 rms(prec ) = 0.40874E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9414 8.2844 5.2944 2.8711 2.5374 2.1780 1.2449 1.2449 1.2851 1.2851 1.0085 1.0085 0.9558 0.9558 1.0834 0.9501 0.9501 0.9042 0.9042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15132.39801683 -Hartree energ DENC = -21480.52235857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.34168288 PAW double counting = 18183.13942009 -18037.96652380 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -2123.24739694 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -367.60385810 eV energy without entropy = -367.61545392 energy(sigma->0) = -367.60772337 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1683204E-03 (-0.5926316E-06) number of electron 183.9999884 magnetization augmentation part 5.9148542 magnetization Broyden mixing: rms(total) = 0.16779E-03 rms(broyden)= 0.16760E-03 rms(prec ) = 0.22317E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9459 8.3491 5.6993 3.1290 2.3859 2.3859 1.2796 1.2796 1.3390 1.2326 1.2326 1.0131 1.0131 0.9512 0.9512 0.9261 0.9560 0.9560 0.9463 0.9463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15132.39801683 -Hartree energ DENC = -21480.55064616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.34186180 PAW double counting = 18182.88603693 -18037.71322566 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -2123.21937156 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -367.60402642 eV energy without entropy = -367.61562224 energy(sigma->0) = -367.60789169 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.8884769E-04 (-0.2786139E-06) number of electron 183.9999884 magnetization augmentation part 5.9148480 magnetization Broyden mixing: rms(total) = 0.19624E-03 rms(broyden)= 0.19618E-03 rms(prec ) = 0.22407E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9646 8.4432 5.9575 3.4880 2.4224 2.4057 1.9719 1.1481 1.1481 1.2717 1.2717 0.9998 0.9998 0.9562 0.9562 1.0554 1.0554 0.9045 0.9045 0.9659 0.9659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15132.39801683 -Hartree energ DENC = -21480.56381443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.34172125 PAW double counting = 18182.82316451 -18037.65034798 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -2123.20615685 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -367.60411526 eV energy without entropy = -367.61571109 energy(sigma->0) = -367.60798054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.5953313E-04 (-0.1916126E-06) number of electron 183.9999884 magnetization augmentation part 5.9148551 magnetization Broyden mixing: rms(total) = 0.10107E-03 rms(broyden)= 0.10105E-03 rms(prec ) = 0.11985E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9997 8.6371 6.2771 4.0149 2.5653 2.5653 2.0455 1.2828 1.2828 1.0108 1.0108 1.1571 1.1571 1.2176 0.9433 0.9433 1.0887 1.0887 0.9505 0.9505 0.9020 0.9020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15132.39801683 -Hartree energ DENC = -21480.57803920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.34168991 PAW double counting = 18182.79220663 -18037.61932529 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -2123.19202509 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -367.60417480 eV energy without entropy = -367.61577062 energy(sigma->0) = -367.60804007 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2782329E-04 (-0.2098422E-06) number of electron 183.9999884 magnetization augmentation part 5.9148561 magnetization Broyden mixing: rms(total) = 0.12922E-03 rms(broyden)= 0.12911E-03 rms(prec ) = 0.13781E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9907 8.6352 6.6143 4.2427 2.6297 2.6297 1.8967 1.1971 1.1971 1.3399 1.3399 1.2399 1.2399 1.0000 1.0000 0.9458 0.9458 1.1069 0.9141 0.9141 0.9076 0.9291 0.9291 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15132.39801683 -Hartree energ DENC = -21480.58835078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.34170840 PAW double counting = 18182.83112868 -18037.65821255 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -2123.18179461 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -367.60420262 eV energy without entropy = -367.61579844 energy(sigma->0) = -367.60806789 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1033570E-04 (-0.5741712E-07) number of electron 183.9999884 magnetization augmentation part 5.9148636 magnetization Broyden mixing: rms(total) = 0.65833E-04 rms(broyden)= 0.65819E-04 rms(prec ) = 0.72685E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0037 8.7307 6.8392 4.5328 2.7248 2.5337 2.2060 1.2620 1.2620 1.4982 1.4982 1.3349 0.9942 0.9942 1.1467 1.1467 0.9423 0.9423 0.9013 0.9013 0.9585 0.9585 0.9146 0.8619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15132.39801683 -Hartree energ DENC = -21480.58894086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.34160794 PAW double counting = 18182.85778865 -18037.68486921 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -2123.18111771 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -367.60421296 eV energy without entropy = -367.61580878 energy(sigma->0) = -367.60807823 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.8031111E-05 (-0.5900256E-07) number of electron 183.9999884 magnetization augmentation part 5.9148636 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15132.39801683 -Hartree energ DENC = -21480.59040458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.34157408 PAW double counting = 18182.87488602 -18037.70197159 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -2123.17962317 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -367.60422099 eV energy without entropy = -367.61581681 energy(sigma->0) = -367.60808626 -------------------------------------------------------------------------------------------------------- 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 -57.5971 2 -57.5575 3 -58.0153 4 -57.8250 5 -57.6148 6 -58.0003 7 -93.1346 8 -93.5164 9 -93.8280 10 -94.1553 11 -93.0714 12 -93.5706 13 -93.7636 14 -93.3200 15 -92.7315 16 -92.8891 17 -79.4692 18 -79.9026 19 -80.4940 20 -80.2589 21 -78.8967 22 -80.3393 23 -80.3252 24 -80.2179 25 -72.5184 26 -72.5282 27 -73.2505 28 -72.0488 29 -72.5540 30 -72.1959 31 -41.7713 32 -41.6464 33 -43.4858 34 -41.3563 35 -41.3454 36 -41.4284 37 -41.8196 38 -41.8446 39 -41.7852 40 -44.7375 41 -44.6761 42 -43.5571 43 -40.6994 44 -38.9954 45 -41.0457 46 -39.7346 47 -39.9921 48 -43.2548 49 -43.2319 50 -38.7491 51 -43.8514 52 -41.8836 53 -42.0122 54 -42.5200 55 -40.8808 56 -40.5428 57 -39.6450 58 -41.6886 59 -41.6677 60 -41.5219 61 -44.6895 62 -44.7520 63 -39.7480 64 -39.9820 65 -39.7718 66 -39.5949 67 -39.6648 68 -39.8327 69 -43.1867 70 -43.1646 71 -42.9691 72 -43.0522 E-fermi : -3.5437 XC(G=0): -1.0357 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0408 2.00000 2 -24.9445 2.00000 3 -24.5074 2.00000 4 -24.4763 2.00000 5 -24.4504 2.00000 6 -24.2501 2.00000 7 -23.6898 2.00000 8 -22.6427 2.00000 9 -21.0591 2.00000 10 -20.7444 2.00000 11 -20.6632 2.00000 12 -20.3841 2.00000 13 -19.8422 2.00000 14 -19.5930 2.00000 15 -17.6456 2.00000 16 -17.2942 2.00000 17 -16.7976 2.00000 18 -16.7948 2.00000 19 -16.3957 2.00000 20 -14.9234 2.00000 21 -13.7494 2.00000 22 -13.6055 2.00000 23 -13.4609 2.00000 24 -13.4279 2.00000 25 -13.1408 2.00000 26 -12.8324 2.00000 27 -12.5888 2.00000 28 -12.3788 2.00000 29 -12.3664 2.00000 30 -12.1254 2.00000 31 -11.6623 2.00000 32 -11.5926 2.00000 33 -11.5402 2.00000 34 -11.4067 2.00000 35 -11.3177 2.00000 36 -11.1188 2.00000 37 -10.7550 2.00000 38 -10.4845 2.00000 39 -10.3696 2.00000 40 -10.2909 2.00000 41 -10.2129 2.00000 42 -10.2036 2.00000 43 -10.0161 2.00000 44 -9.9924 2.00000 45 -9.8212 2.00000 46 -9.7513 2.00000 47 -9.5701 2.00000 48 -9.5422 2.00000 49 -9.5244 2.00000 50 -9.3866 2.00000 51 -9.3469 2.00000 52 -9.2288 2.00000 53 -9.1776 2.00000 54 -9.0395 2.00000 55 -9.0308 2.00000 56 -8.8730 2.00000 57 -8.7487 2.00000 58 -8.6177 2.00000 59 -8.5268 2.00000 60 -8.4003 2.00000 61 -8.3341 2.00000 62 -8.2891 2.00000 63 -8.2613 2.00000 64 -8.1126 2.00000 65 -8.0316 2.00000 66 -7.9630 2.00000 67 -7.8734 2.00000 68 -7.8447 2.00000 69 -7.8247 2.00000 70 -7.5202 2.00000 71 -7.4357 2.00000 72 -7.3959 2.00000 73 -7.3103 2.00000 74 -7.0648 2.00000 75 -7.0090 2.00000 76 -6.9826 2.00000 77 -6.9008 2.00000 78 -6.7859 2.00000 79 -6.7543 2.00000 80 -6.6991 2.00000 81 -6.5252 2.00000 82 -6.4636 2.00000 83 -6.1867 2.00000 84 -6.1080 2.00000 85 -6.1003 2.00000 86 -5.8527 2.00000 87 -5.8165 2.00000 88 -5.6867 2.00000 89 -5.6329 2.00000 90 -5.3358 2.00000 91 -4.4114 2.00000 92 -3.7121 2.00000 93 -1.8284 -0.00000 94 -1.0872 -0.00000 95 -0.9499 -0.00000 96 -0.8010 -0.00000 97 -0.7593 -0.00000 98 -0.4495 -0.00000 99 -0.3474 -0.00000 100 -0.2253 -0.00000 101 -0.0962 -0.00000 102 -0.0248 -0.00000 103 0.0083 -0.00000 104 0.0928 -0.00000 105 0.1770 -0.00000 106 0.2171 -0.00000 107 0.2272 -0.00000 108 0.3053 -0.00000 109 0.3630 -0.00000 110 0.3903 -0.00000 111 0.4340 -0.00000 112 0.4880 -0.00000 113 0.5241 -0.00000 114 0.5727 -0.00000 115 0.6458 -0.00000 116 0.6627 -0.00000 117 0.6669 -0.00000 118 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-3.120 0.087 0.185 -0.024 0.013 0.029 -0.004 -3.120 1.355 -0.065 -0.148 0.026 -0.007 -0.016 0.002 0.087 -0.065 1.590 -0.003 -0.007 0.138 -0.003 0.006 0.185 -0.148 -0.003 1.592 0.007 -0.003 0.132 -0.001 -0.024 0.026 -0.007 0.007 1.623 0.006 -0.001 0.126 0.013 -0.007 0.138 -0.003 0.006 0.012 -0.001 0.001 0.029 -0.016 -0.003 0.132 -0.001 -0.001 0.011 -0.000 -0.004 0.002 0.006 -0.001 0.126 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4227.01924 4628.17328 6277.19295 558.31007 -570.94897 1049.49410 Hartree 6223.69824 6788.72210 8468.17816 510.24246 -503.86562 1065.76218 E(xc) -718.69313 -719.76554 -719.16884 -0.19560 -0.57563 -0.57730 Local -12427.65062-13417.31941-16716.75073 -1066.63550 1053.45805 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7.03696 11.51380 5.50990 -0.042839 -0.083054 -0.030634 8.01725 10.82214 2.58775 0.080398 -0.056779 0.055247 8.18316 7.41745 5.41450 -0.022444 -0.003893 0.089571 9.29176 7.49728 4.03603 0.030504 0.017386 -0.041373 7.54087 7.55535 3.76221 -0.036964 -0.051868 -0.061175 3.64427 9.20791 2.92701 -0.019217 -0.024169 -0.025211 3.96943 8.73215 4.61203 0.023894 0.029868 -0.038444 5.10021 8.26748 3.32669 -0.005438 -0.004303 -0.017827 5.54746 11.65363 1.88436 0.187850 -0.110937 0.172749 3.46791 11.60969 4.75524 0.156237 0.033358 -0.074165 11.52702 11.12010 4.29182 -2.324380 -0.259629 -5.022203 11.13833 11.90758 6.59141 -0.061690 -0.166336 0.125470 14.50618 8.85273 6.18872 -1.510979 0.246111 -1.714639 13.67053 8.45755 3.82396 -0.834626 0.143499 -0.125395 10.57439 7.32177 6.98907 0.097256 0.047057 0.392518 12.76081 7.71528 8.11651 -0.221041 0.197530 -0.123750 9.74482 9.49620 8.67080 -0.433945 0.124351 -0.042594 11.15223 9.77446 9.49356 0.206785 0.120746 0.169355 14.35513 11.17320 4.71657 -0.457460 -0.744150 -0.433664 11.90851 11.83142 5.18507 4.964010 3.349786 -1.586615 19.07186 12.86783 8.07547 1.668983 0.562238 -0.624913 20.62367 12.68795 6.93418 0.476523 0.525561 0.166016 17.97910 12.47761 4.40832 -0.852292 -1.141989 1.533113 17.07473 11.98205 9.23671 0.561629 0.110329 -2.194513 17.66469 10.34104 7.82462 -2.307938 3.025013 1.287908 16.16370 12.29337 7.29294 2.525660 -1.811709 2.740187 17.50755 16.55782 6.57604 0.154428 -0.163076 0.006574 17.59095 15.67355 8.11368 0.056898 -0.051525 -0.044560 16.56613 15.08163 6.79395 0.251703 -0.175315 -0.039521 19.05016 15.08036 4.09518 -0.009038 0.122140 -0.091849 20.40819 16.15054 7.27586 0.075372 0.359505 0.260195 19.09185 8.37063 4.79033 0.005228 -0.093354 0.431825 19.96234 8.04923 7.09530 0.084445 -0.343738 0.071176 15.54766 5.81749 5.70566 0.038266 -0.007830 0.050049 16.54841 7.32378 4.02773 0.026898 -0.112531 0.108559 15.58221 8.36517 8.37786 0.040105 -0.075389 -0.216232 16.12663 5.96412 8.31067 0.167640 0.199997 0.023398 17.88773 8.70783 9.67016 -0.078394 -0.032713 0.067276 18.56223 7.16702 9.66181 -0.281162 0.177469 -0.136183 18.56744 5.42691 3.96720 0.218692 0.030162 -0.163042 18.11319 4.43358 5.22308 0.188519 -0.434227 0.286742 ----------------------------------------------------------------------------------- total drift: -0.017228 0.020955 0.001183 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -367.6042209866 eV energy without entropy= -367.6158168085 energy(sigma->0) = -367.60808626 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.500 0.013 2.185 2 0.672 1.507 0.017 2.197 3 0.672 1.504 0.017 2.192 4 0.684 1.523 0.014 2.221 5 0.666 1.278 0.008 1.952 6 0.669 1.487 0.017 2.173 7 0.670 0.970 0.339 1.979 8 0.673 0.967 0.323 1.963 9 0.676 0.998 0.338 2.012 10 0.679 0.803 0.143 1.624 11 0.678 0.980 0.236 1.894 12 0.670 0.917 0.316 1.903 13 0.668 0.934 0.307 1.908 14 0.672 0.959 0.274 1.905 15 0.679 0.983 0.240 1.902 16 0.681 0.981 0.237 1.899 17 1.243 2.950 0.010 4.203 18 1.244 2.964 0.006 4.214 19 1.242 2.949 0.010 4.201 20 1.244 2.946 0.010 4.201 21 1.256 2.852 0.008 4.115 22 1.242 2.976 0.005 4.223 23 1.244 2.947 0.010 4.201 24 1.247 2.946 0.011 4.204 25 0.982 2.181 0.007 3.169 26 0.966 2.232 0.015 3.213 27 1.132 1.773 0.013 2.918 28 0.975 2.183 0.006 3.164 29 0.963 2.251 0.014 3.228 30 0.967 2.232 0.015 3.213 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 33 0.147 0.006 0.000 0.153 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.164 36 0.162 0.002 0.000 0.165 37 0.162 0.002 0.000 0.164 38 0.161 0.002 0.000 0.163 39 0.161 0.002 0.000 0.164 40 0.152 0.006 0.000 0.158 41 0.154 0.006 0.000 0.160 42 0.158 0.004 0.000 0.162 43 0.147 0.001 0.000 0.147 44 0.129 0.000 0.000 0.129 45 0.143 0.001 0.000 0.144 46 0.150 0.001 0.000 0.151 47 0.148 0.001 0.000 0.149 48 0.163 0.004 0.000 0.168 49 0.162 0.004 0.000 0.166 50 0.110 0.000 0.000 0.111 51 0.141 0.003 0.000 0.144 52 0.146 0.002 0.000 0.149 53 0.160 0.002 0.000 0.163 54 0.138 0.004 0.000 0.143 55 0.144 0.002 0.000 0.146 56 0.107 0.001 0.000 0.109 57 0.119 0.001 0.000 0.120 58 0.160 0.002 0.000 0.162 59 0.161 0.002 0.000 0.163 60 0.160 0.002 0.000 0.162 61 0.155 0.006 0.000 0.161 62 0.157 0.006 0.000 0.164 63 0.149 0.001 0.000 0.149 64 0.154 0.001 0.000 0.154 65 0.152 0.001 0.000 0.152 66 0.150 0.001 0.000 0.151 67 0.150 0.001 0.000 0.151 68 0.150 0.001 0.000 0.150 69 0.160 0.004 0.000 0.164 70 0.159 0.004 0.000 0.163 71 0.163 0.004 0.000 0.167 72 0.165 0.004 0.000 0.169 -------------------------------------------------- tot 33.08 54.78 2.98 90.84 total amount of memory used by VASP MPI-rank0 563003. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7971. 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): 663.386 User time (sec): 598.985 System time (sec): 64.400 Elapsed time (sec): 664.561 Maximum memory used (kb): 1293160. Average memory used (kb): N/A Minor page faults: 349908 Major page faults: 0 Voluntary context switches: 11229