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 00:19:57 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.224 0.525 0.340- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.276 0.395 0.291- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.146 0.454 0.242- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.637 0.641 0.472- 53 1.09 52 1.10 12 1.82 13 1.85 5 0.548 0.587 0.484- 56 1.09 57 1.11 55 1.11 12 1.79 6 0.586 0.778 0.472- 60 1.10 59 1.10 58 1.10 13 1.88 7 0.278 0.488 0.299- 17 1.65 18 1.66 2 1.87 1 1.89 8 0.177 0.534 0.259- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.369 0.537 0.374- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.455 0.469 0.371- 45 1.44 44 1.50 25 1.70 27 1.81 11 0.384 0.420 0.499- 46 1.49 47 1.49 26 1.72 25 1.74 12 0.600 0.578 0.426- 22 1.63 21 1.67 5 1.79 4 1.82 13 0.634 0.727 0.428- 24 1.66 23 1.68 4 1.85 6 1.88 14 0.627 0.424 0.421- 64 1.49 63 1.50 22 1.65 28 1.73 15 0.562 0.322 0.351- 65 1.49 66 1.49 30 1.72 28 1.76 16 0.557 0.369 0.545- 67 1.49 68 1.49 29 1.72 28 1.76 17 0.290 0.521 0.201- 33 0.98 7 1.65 18 0.318 0.509 0.370- 9 1.65 7 1.66 19 0.202 0.560 0.165- 40 0.97 8 1.68 20 0.142 0.595 0.286- 41 0.97 8 1.67 21 0.594 0.585 0.316- 54 0.99 12 1.67 22 0.616 0.502 0.448- 12 1.63 14 1.65 23 0.630 0.716 0.317- 61 0.97 13 1.68 24 0.681 0.769 0.443- 62 0.97 13 1.66 25 0.403 0.474 0.417- 10 1.70 11 1.74 9 1.75 26 0.355 0.458 0.584- 48 1.02 49 1.02 11 1.72 27 0.469 0.557 0.365- 51 1.00 50 1.04 10 1.81 28 0.582 0.372 0.439- 14 1.73 16 1.76 15 1.76 29 0.592 0.387 0.632- 69 1.02 70 1.02 16 1.72 30 0.597 0.260 0.313- 71 1.02 72 1.02 15 1.72 31 0.212 0.497 0.399- 1 1.10 32 0.232 0.576 0.364- 1 1.10 33 0.265 0.541 0.170- 17 0.98 34 0.271 0.372 0.357- 2 1.10 35 0.308 0.376 0.265- 2 1.10 36 0.249 0.378 0.247- 2 1.10 37 0.119 0.460 0.191- 3 1.10 38 0.130 0.436 0.304- 3 1.10 39 0.168 0.414 0.218- 3 1.10 40 0.183 0.583 0.122- 19 0.97 41 0.113 0.582 0.312- 20 0.97 42 0.386 0.557 0.285- 9 1.49 43 0.368 0.596 0.436- 9 1.49 44 0.482 0.422 0.427- 10 1.50 45 0.461 0.454 0.277- 10 1.44 46 0.352 0.371 0.459- 11 1.49 47 0.423 0.386 0.538- 11 1.49 48 0.323 0.475 0.573- 26 1.02 49 0.371 0.489 0.628- 26 1.02 50 0.500 0.566 0.336- 27 1.04 51 0.474 0.576 0.425- 27 1.00 52 0.632 0.642 0.545- 4 1.10 53 0.671 0.622 0.460- 4 1.09 54 0.607 0.627 0.293- 21 0.99 55 0.542 0.574 0.555- 5 1.11 56 0.533 0.543 0.455- 5 1.09 57 0.527 0.631 0.465- 5 1.11 58 0.586 0.828 0.443- 6 1.10 59 0.588 0.783 0.545- 6 1.10 60 0.554 0.754 0.457- 6 1.10 61 0.638 0.754 0.279- 23 0.97 62 0.682 0.804 0.488- 24 0.97 63 0.639 0.419 0.324- 14 1.50 64 0.666 0.404 0.476- 14 1.49 65 0.520 0.291 0.383- 15 1.49 66 0.554 0.366 0.271- 15 1.49 67 0.520 0.418 0.553- 16 1.49 68 0.540 0.299 0.557- 16 1.49 69 0.599 0.436 0.647- 29 1.02 70 0.620 0.358 0.646- 29 1.02 71 0.622 0.271 0.269- 30 1.02 72 0.607 0.222 0.354- 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) 0.223879310 0.525287010 0.340288980 0.275880510 0.395114890 0.291464000 0.145656970 0.454024230 0.241547870 0.637106750 0.640868060 0.472085000 0.547882200 0.587459410 0.484108380 0.586361020 0.777667650 0.472218690 0.277854080 0.488317800 0.298537030 0.177207780 0.533744250 0.259276620 0.369328830 0.537368350 0.374360380 0.454984200 0.468593300 0.370929790 0.383526440 0.420367660 0.499312520 0.599757300 0.577702220 0.426073470 0.634059540 0.727109610 0.427572770 0.627103940 0.423915940 0.420840190 0.562361120 0.322422500 0.350531330 0.557096400 0.368539130 0.545380110 0.290417830 0.521316920 0.200675050 0.317837200 0.508758400 0.369529970 0.201720380 0.559712810 0.165107770 0.141862510 0.594791020 0.286251440 0.593683520 0.584980810 0.316064690 0.616418150 0.502181260 0.448419440 0.629665550 0.716313510 0.316936070 0.681478210 0.768645230 0.443141960 0.403449040 0.474301280 0.417089070 0.354584080 0.458140740 0.584192210 0.469088940 0.556530740 0.364747760 0.581853070 0.371956060 0.439208920 0.592397100 0.387313160 0.632071160 0.597263410 0.259975930 0.313077850 0.212302070 0.496639280 0.398761590 0.231758440 0.576091120 0.364470770 0.264895510 0.541481330 0.169914350 0.270725120 0.372100310 0.357283290 0.307594160 0.376037440 0.264737160 0.249100140 0.377984690 0.246797770 0.119144150 0.460234240 0.191497860 0.130134650 0.436288870 0.303770540 0.168076720 0.414223950 0.217958800 0.183194950 0.582698470 0.121812150 0.113468200 0.582484400 0.312359480 0.385552040 0.557436300 0.284719900 0.368191650 0.596222830 0.435546260 0.482264210 0.422047940 0.426853790 0.460680580 0.454412540 0.277214020 0.352174110 0.371153830 0.458860640 0.423164480 0.386075150 0.538204150 0.322910050 0.474613410 0.573472930 0.370501150 0.488548440 0.628418390 0.499943760 0.566498820 0.336288210 0.473964050 0.575980000 0.425456200 0.632094270 0.641976880 0.544967280 0.670816590 0.622069280 0.459869240 0.606663450 0.627231640 0.293216440 0.541600450 0.573584020 0.554669850 0.533132460 0.542602800 0.454563950 0.527430320 0.631139380 0.464672310 0.585588380 0.828124680 0.442796220 0.588397700 0.783180120 0.545166510 0.554270960 0.753545040 0.457063170 0.637652760 0.753854940 0.279041990 0.681888480 0.803649420 0.487789660 0.638642690 0.419060990 0.324034550 0.666301180 0.403781960 0.475671360 0.520484900 0.290689680 0.383302640 0.554049470 0.365602450 0.270976370 0.520234070 0.417935140 0.552801010 0.539884640 0.299116760 0.557283470 0.598899260 0.436034060 0.647499080 0.619556250 0.358125490 0.645794110 0.621834970 0.271079890 0.268905380 0.606749020 0.222245110 0.354284740 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) 0.22387931 0.52528701 0.34028898 0.27588051 0.39511489 0.29146400 0.14565697 0.45402423 0.24154787 0.63710675 0.64086806 0.47208500 0.54788220 0.58745941 0.48410838 0.58636102 0.77766765 0.47221869 0.27785408 0.48831780 0.29853703 0.17720778 0.53374425 0.25927662 0.36932883 0.53736835 0.37436038 0.45498420 0.46859330 0.37092979 0.38352644 0.42036766 0.49931252 0.59975730 0.57770222 0.42607347 0.63405954 0.72710961 0.42757277 0.62710394 0.42391594 0.42084019 0.56236112 0.32242250 0.35053133 0.55709640 0.36853913 0.54538011 0.29041783 0.52131692 0.20067505 0.31783720 0.50875840 0.36952997 0.20172038 0.55971281 0.16510777 0.14186251 0.59479102 0.28625144 0.59368352 0.58498081 0.31606469 0.61641815 0.50218126 0.44841944 0.62966555 0.71631351 0.31693607 0.68147821 0.76864523 0.44314196 0.40344904 0.47430128 0.41708907 0.35458408 0.45814074 0.58419221 0.46908894 0.55653074 0.36474776 0.58185307 0.37195606 0.43920892 0.59239710 0.38731316 0.63207116 0.59726341 0.25997593 0.31307785 0.21230207 0.49663928 0.39876159 0.23175844 0.57609112 0.36447077 0.26489551 0.54148133 0.16991435 0.27072512 0.37210031 0.35728329 0.30759416 0.37603744 0.26473716 0.24910014 0.37798469 0.24679777 0.11914415 0.46023424 0.19149786 0.13013465 0.43628887 0.30377054 0.16807672 0.41422395 0.21795880 0.18319495 0.58269847 0.12181215 0.11346820 0.58248440 0.31235948 0.38555204 0.55743630 0.28471990 0.36819165 0.59622283 0.43554626 0.48226421 0.42204794 0.42685379 0.46068058 0.45441254 0.27721402 0.35217411 0.37115383 0.45886064 0.42316448 0.38607515 0.53820415 0.32291005 0.47461341 0.57347293 0.37050115 0.48854844 0.62841839 0.49994376 0.56649882 0.33628821 0.47396405 0.57598000 0.42545620 0.63209427 0.64197688 0.54496728 0.67081659 0.62206928 0.45986924 0.60666345 0.62723164 0.29321644 0.54160045 0.57358402 0.55466985 0.53313246 0.54260280 0.45456395 0.52743032 0.63113938 0.46467231 0.58558838 0.82812468 0.44279622 0.58839770 0.78318012 0.54516651 0.55427096 0.75354504 0.45706317 0.63765276 0.75385494 0.27904199 0.68188848 0.80364942 0.48778966 0.63864269 0.41906099 0.32403455 0.66630118 0.40378196 0.47567136 0.52048490 0.29068968 0.38330264 0.55404947 0.36560245 0.27097637 0.52023407 0.41793514 0.55280101 0.53988464 0.29911676 0.55728347 0.59889926 0.43603406 0.64749908 0.61955625 0.35812549 0.64579411 0.62183497 0.27107989 0.26890538 0.60674902 0.22224511 0.35428474 position of ions in cartesian coordinates (Angst): 6.71637930 10.50574020 5.10433470 8.27641530 7.90229780 4.37196000 4.36970910 9.08048460 3.62321805 19.11320250 12.81736120 7.08127500 16.43646600 11.74918820 7.26162570 17.59083060 15.55335300 7.08328035 8.33562240 9.76635600 4.47805545 5.31623340 10.67488500 3.88914930 11.07986490 10.74736700 5.61540570 13.64952600 9.37186600 5.56394685 11.50579320 8.40735320 7.48968780 17.99271900 11.55404440 6.39110205 19.02178620 14.54219220 6.41359155 18.81311820 8.47831880 6.31260285 16.87083360 6.44845000 5.25796995 16.71289200 7.37078260 8.18070165 8.71253490 10.42633840 3.01012575 9.53511600 10.17516800 5.54294955 6.05161140 11.19425620 2.47661655 4.25587530 11.89582040 4.29377160 17.81050560 11.69961620 4.74097035 18.49254450 10.04362520 6.72629160 18.88996650 14.32627020 4.75404105 20.44434630 15.37290460 6.64712940 12.10347120 9.48602560 6.25633605 10.63752240 9.16281480 8.76288315 14.07266820 11.13061480 5.47121640 17.45559210 7.43912120 6.58813380 17.77191300 7.74626320 9.48106740 17.91790230 5.19951860 4.69616775 6.36906210 9.93278560 5.98142385 6.95275320 11.52182240 5.46706155 7.94686530 10.82962660 2.54871525 8.12175360 7.44200620 5.35924935 9.22782480 7.52074880 3.97105740 7.47300420 7.55969380 3.70196655 3.57432450 9.20468480 2.87246790 3.90403950 8.72577740 4.55655810 5.04230160 8.28447900 3.26938200 5.49584850 11.65396940 1.82718225 3.40404600 11.64968800 4.68539220 11.56656120 11.14872600 4.27079850 11.04574950 11.92445660 6.53319390 14.46792630 8.44095880 6.40280685 13.82041740 9.08825080 4.15821030 10.56522330 7.42307660 6.88290960 12.69493440 7.72150300 8.07306225 9.68730150 9.49226820 8.60209395 11.11503450 9.77096880 9.42627585 14.99831280 11.32997640 5.04432315 14.21892150 11.51960000 6.38184300 18.96282810 12.83953760 8.17450920 20.12449770 12.44138560 6.89803860 18.19990350 12.54463280 4.39824660 16.24801350 11.47168040 8.32004775 15.99397380 10.85205600 6.81845925 15.82290960 12.62278760 6.97008465 17.56765140 16.56249360 6.64194330 17.65193100 15.66360240 8.17749765 16.62812880 15.07090080 6.85594755 19.12958280 15.07709880 4.18562985 20.45665440 16.07298840 7.31684490 19.15928070 8.38121980 4.86051825 19.98903540 8.07563920 7.13507040 15.61454700 5.81379360 5.74953960 16.62148410 7.31204900 4.06464555 15.60702210 8.35870280 8.29201515 16.19653920 5.98233520 8.35925205 17.96697780 8.72068120 9.71248620 18.58668750 7.16250980 9.68691165 18.65504910 5.42159780 4.03358070 18.20247060 4.44490220 5.31427110 -------------------------------------------------------------------------------------------------------- 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 563052. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8020. 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 2415 Maximum index for augmentation-charges 1423 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1453761E+04 (-0.4427718E+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 = 15605.85149698 -Hartree energ DENC = -21117.10957514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.87759300 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00455019 eigenvalues EBANDS = -1105.71268543 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1453.76133179 eV energy without entropy = 1453.75678159 energy(sigma->0) = 1453.75981505 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1221858E+04 (-0.1145887E+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 = 15605.85149698 -Hartree energ DENC = -21117.10957514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.87759300 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.06587661 eigenvalues EBANDS = -2327.63233509 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 231.90300854 eV energy without entropy = 231.83713193 energy(sigma->0) = 231.88104967 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5914160E+03 (-0.5880710E+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 = 15605.85149698 -Hartree energ DENC = -21117.10957514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.87759300 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02690469 eigenvalues EBANDS = -2919.00940309 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -359.51303138 eV energy without entropy = -359.53993607 energy(sigma->0) = -359.52199961 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7270575E+02 (-0.7241038E+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 = 15605.85149698 -Hartree energ DENC = -21117.10957514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.87759300 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03366932 eigenvalues EBANDS = -2991.72191667 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.21878033 eV energy without entropy = -432.25244965 energy(sigma->0) = -432.23000344 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1654990E+01 (-0.1651941E+01) number of electron 183.9999924 magnetization augmentation part 8.2644258 magnetization Broyden mixing: rms(total) = 0.42771E+01 rms(broyden)= 0.42747E+01 rms(prec ) = 0.44366E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.85149698 -Hartree energ DENC = -21117.10957514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.87759300 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03411853 eigenvalues EBANDS = -2993.37735624 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.87377069 eV energy without entropy = -433.90788922 energy(sigma->0) = -433.88514353 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4586324E+02 (-0.1474051E+02) number of electron 183.9999947 magnetization augmentation part 6.3704680 magnetization Broyden mixing: rms(total) = 0.20910E+01 rms(broyden)= 0.20902E+01 rms(prec ) = 0.21291E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1544 1.1544 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.85149698 -Hartree energ DENC = -21545.28670267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.04738232 PAW double counting = 10176.98677308 -10031.49988408 entropy T*S EENTRO = 0.04314568 eigenvalues EBANDS = -2539.39445064 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.01053372 eV energy without entropy = -388.05367940 energy(sigma->0) = -388.02491561 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3476242E+01 (-0.1314823E+01) number of electron 183.9999950 magnetization augmentation part 6.0886710 magnetization Broyden mixing: rms(total) = 0.10406E+01 rms(broyden)= 0.10404E+01 rms(prec ) = 0.10656E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2892 1.2892 1.2892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.85149698 -Hartree energ DENC = -21688.68239694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.18268532 PAW double counting = 15157.89060631 -15013.13194348 entropy T*S EENTRO = 0.02469214 eigenvalues EBANDS = -2399.91113782 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.53429190 eV energy without entropy = -384.55898404 energy(sigma->0) = -384.54252262 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1456595E+01 (-0.2010684E+00) number of electron 183.9999948 magnetization augmentation part 6.1772881 magnetization Broyden mixing: rms(total) = 0.43099E+00 rms(broyden)= 0.43094E+00 rms(prec ) = 0.44999E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4675 2.2585 1.0719 1.0719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.85149698 -Hartree energ DENC = -21763.96417253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.17913047 PAW double counting = 17442.75157632 -17298.22123073 entropy T*S EENTRO = 0.05021029 eigenvalues EBANDS = -2326.96641306 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07769666 eV energy without entropy = -383.12790695 energy(sigma->0) = -383.09443343 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5394931E+00 (-0.8077418E-01) number of electron 183.9999948 magnetization augmentation part 6.1538800 magnetization Broyden mixing: rms(total) = 0.10037E+00 rms(broyden)= 0.10026E+00 rms(prec ) = 0.12083E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3364 2.3234 1.0481 1.0481 0.9259 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.85149698 -Hartree energ DENC = -21846.87749968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.20351657 PAW double counting = 19125.27613025 -18981.04184561 entropy T*S EENTRO = 0.03487065 eigenvalues EBANDS = -2247.22657831 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.53820356 eV energy without entropy = -382.57307421 energy(sigma->0) = -382.54982711 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.6746555E-01 (-0.1115194E-01) number of electron 183.9999948 magnetization augmentation part 6.1431671 magnetization Broyden mixing: rms(total) = 0.98318E-01 rms(broyden)= 0.98226E-01 rms(prec ) = 0.11476E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1665 2.3003 1.1533 0.9003 0.9003 0.5784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.85149698 -Hartree energ DENC = -21868.21730719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.81797193 PAW double counting = 19236.02814978 -19091.77548012 entropy T*S EENTRO = 0.05264597 eigenvalues EBANDS = -2226.46992094 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.47073801 eV energy without entropy = -382.52338397 energy(sigma->0) = -382.48828666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.1693135E-01 (-0.1349328E-01) number of electron 183.9999949 magnetization augmentation part 6.1376616 magnetization Broyden mixing: rms(total) = 0.84140E-01 rms(broyden)= 0.83944E-01 rms(prec ) = 0.10015E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1672 2.2063 1.5448 1.0780 1.0780 0.7977 0.2981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.85149698 -Hartree energ DENC = -21874.67082082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.91402661 PAW double counting = 19222.81294995 -19078.53143378 entropy T*S EENTRO = 0.05010395 eigenvalues EBANDS = -2220.12183513 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.45380666 eV energy without entropy = -382.50391061 energy(sigma->0) = -382.47050797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2307030E-01 (-0.2350373E-02) number of electron 183.9999949 magnetization augmentation part 6.1388428 magnetization Broyden mixing: rms(total) = 0.82060E-01 rms(broyden)= 0.81966E-01 rms(prec ) = 0.97108E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1300 2.0757 2.0757 1.0844 1.0844 0.6191 0.6191 0.3515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.85149698 -Hartree energ DENC = -21890.58526462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15722510 PAW double counting = 19203.44353895 -19059.10118760 entropy T*S EENTRO = 0.05090294 eigenvalues EBANDS = -2204.48915370 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.43073636 eV energy without entropy = -382.48163929 energy(sigma->0) = -382.44770400 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1427821E-01 (-0.2722438E-02) number of electron 183.9999949 magnetization augmentation part 6.1382769 magnetization Broyden mixing: rms(total) = 0.61417E-01 rms(broyden)= 0.61163E-01 rms(prec ) = 0.74381E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2046 2.5515 2.5515 1.1114 1.1114 0.9773 0.5199 0.5199 0.2938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.85149698 -Hartree energ DENC = -21901.48468721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33895860 PAW double counting = 19196.60113011 -19052.23462812 entropy T*S EENTRO = 0.05103439 eigenvalues EBANDS = -2193.78146849 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.41645815 eV energy without entropy = -382.46749254 energy(sigma->0) = -382.43346961 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1091024E-01 (-0.8500447E-02) number of electron 183.9999949 magnetization augmentation part 6.1353601 magnetization Broyden mixing: rms(total) = 0.64362E-01 rms(broyden)= 0.64143E-01 rms(prec ) = 0.73654E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1167 2.6010 2.6010 1.0955 1.0955 0.9246 0.5662 0.5662 0.3195 0.2812 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.85149698 -Hartree energ DENC = -21922.09785459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.67912473 PAW double counting = 19194.78230332 -19050.37491094 entropy T*S EENTRO = 0.05305098 eigenvalues EBANDS = -2173.54046398 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.40554791 eV energy without entropy = -382.45859889 energy(sigma->0) = -382.42323157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.3959886E-02 (-0.3153984E-02) number of electron 183.9999949 magnetization augmentation part 6.1355342 magnetization Broyden mixing: rms(total) = 0.25356E-01 rms(broyden)= 0.25225E-01 rms(prec ) = 0.33135E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1259 2.8996 2.5401 1.1310 1.1310 1.0432 0.7498 0.5636 0.5636 0.3184 0.3184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.85149698 -Hartree energ DENC = -21926.16719683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.73212559 PAW double counting = 19190.52400369 -19046.11404945 entropy T*S EENTRO = 0.05083553 eigenvalues EBANDS = -2169.52050914 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.40158802 eV energy without entropy = -382.45242356 energy(sigma->0) = -382.41853320 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5850554E-02 (-0.6676824E-03) number of electron 183.9999949 magnetization augmentation part 6.1344821 magnetization Broyden mixing: rms(total) = 0.14709E-01 rms(broyden)= 0.14637E-01 rms(prec ) = 0.21403E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1528 3.2314 2.4967 1.1994 1.1994 1.0570 0.8779 0.8779 0.5577 0.5577 0.3130 0.3130 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.85149698 -Hartree energ DENC = -21935.76735521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.83052640 PAW double counting = 19175.00509982 -19030.58568673 entropy T*S EENTRO = 0.04941069 eigenvalues EBANDS = -2160.03263613 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.40743858 eV energy without entropy = -382.45684927 energy(sigma->0) = -382.42390881 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7594452E-02 (-0.2735168E-03) number of electron 183.9999949 magnetization augmentation part 6.1336792 magnetization Broyden mixing: rms(total) = 0.14695E-01 rms(broyden)= 0.14685E-01 rms(prec ) = 0.19357E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2375 3.8564 2.4990 1.7453 1.1990 1.0415 1.0415 0.8440 0.8440 0.5754 0.5754 0.3145 0.3145 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.85149698 -Hartree energ DENC = -21943.53384192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.89160091 PAW double counting = 19161.81271650 -19017.38631953 entropy T*S EENTRO = 0.04945330 eigenvalues EBANDS = -2152.34184486 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.41503303 eV energy without entropy = -382.46448633 energy(sigma->0) = -382.43151747 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1099421E-01 (-0.4490933E-03) number of electron 183.9999949 magnetization augmentation part 6.1336634 magnetization Broyden mixing: rms(total) = 0.13993E-01 rms(broyden)= 0.13948E-01 rms(prec ) = 0.16476E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3734 5.0600 2.6479 2.3482 1.2048 1.0661 1.0661 0.9767 0.9767 0.7355 0.5713 0.5713 0.3148 0.3148 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.85149698 -Hartree energ DENC = -21953.02614436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.95121018 PAW double counting = 19149.27372816 -19004.84179039 entropy T*S EENTRO = 0.04989402 eigenvalues EBANDS = -2142.92612741 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.42602724 eV energy without entropy = -382.47592126 energy(sigma->0) = -382.44265858 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.9893911E-02 (-0.2727369E-03) number of electron 183.9999949 magnetization augmentation part 6.1334637 magnetization Broyden mixing: rms(total) = 0.98479E-02 rms(broyden)= 0.98432E-02 rms(prec ) = 0.11154E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3661 5.5232 2.6491 2.4542 1.0649 1.0649 1.1130 1.0892 1.0892 0.5743 0.5743 0.6497 0.6497 0.3147 0.3147 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.85149698 -Hartree energ DENC = -21958.73050984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.97614611 PAW double counting = 19146.25022538 -19001.81833707 entropy T*S EENTRO = 0.04983785 eigenvalues EBANDS = -2137.25648615 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.43592115 eV energy without entropy = -382.48575900 energy(sigma->0) = -382.45253377 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4633528E-02 (-0.7111476E-04) number of electron 183.9999949 magnetization augmentation part 6.1335659 magnetization Broyden mixing: rms(total) = 0.96213E-02 rms(broyden)= 0.96111E-02 rms(prec ) = 0.10801E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3695 5.6666 2.7490 2.5258 1.1481 1.1481 1.1146 1.0783 1.0783 0.7838 0.7838 0.7019 0.5673 0.5673 0.3148 0.3148 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.85149698 -Hartree energ DENC = -21959.87708395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.97711537 PAW double counting = 19149.40521391 -19004.97346436 entropy T*S EENTRO = 0.05025909 eigenvalues EBANDS = -2136.11579732 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.44055468 eV energy without entropy = -382.49081377 energy(sigma->0) = -382.45730771 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5009012E-02 (-0.3105245E-04) number of electron 183.9999949 magnetization augmentation part 6.1334043 magnetization Broyden mixing: rms(total) = 0.69771E-02 rms(broyden)= 0.69747E-02 rms(prec ) = 0.78913E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4212 6.3338 2.8010 2.3645 1.3632 1.3632 1.2836 1.1372 1.1372 0.8868 0.7853 0.7551 0.7551 0.5715 0.5715 0.3148 0.3148 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.85149698 -Hartree energ DENC = -21960.62126248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.97257779 PAW double counting = 19156.32110385 -19011.88970640 entropy T*S EENTRO = 0.05020529 eigenvalues EBANDS = -2135.37168430 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.44556369 eV energy without entropy = -382.49576898 energy(sigma->0) = -382.46229879 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4771424E-02 (-0.4228837E-04) number of electron 183.9999949 magnetization augmentation part 6.1334151 magnetization Broyden mixing: rms(total) = 0.42673E-02 rms(broyden)= 0.42312E-02 rms(prec ) = 0.48308E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4887 6.7914 3.1331 2.2809 2.2809 1.2506 1.2506 1.1489 1.1489 0.9300 0.9300 0.8586 0.7660 0.7660 0.5714 0.5714 0.3148 0.3148 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.85149698 -Hartree energ DENC = -21961.26273967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.96170706 PAW double counting = 19157.94219290 -19013.50846577 entropy T*S EENTRO = 0.04984050 eigenvalues EBANDS = -2134.72607271 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.45033511 eV energy without entropy = -382.50017561 energy(sigma->0) = -382.46694861 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3521911E-02 (-0.2088678E-04) number of electron 183.9999949 magnetization augmentation part 6.1330467 magnetization Broyden mixing: rms(total) = 0.30211E-02 rms(broyden)= 0.30197E-02 rms(prec ) = 0.33353E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5217 7.2885 3.5092 2.4707 2.4707 1.1666 1.1666 1.2150 1.2150 1.0138 1.0138 0.9443 0.7372 0.7029 0.7029 0.5716 0.5716 0.3148 0.3148 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.85149698 -Hartree energ DENC = -21961.76167966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.95837538 PAW double counting = 19160.16937599 -19015.73610691 entropy T*S EENTRO = 0.04984384 eigenvalues EBANDS = -2134.22686823 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.45385702 eV energy without entropy = -382.50370086 energy(sigma->0) = -382.47047164 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1320005E-02 (-0.6060832E-05) number of electron 183.9999949 magnetization augmentation part 6.1330299 magnetization Broyden mixing: rms(total) = 0.25395E-02 rms(broyden)= 0.25393E-02 rms(prec ) = 0.28115E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5443 7.4419 3.9344 2.4030 2.4030 1.2424 1.2424 1.2777 1.1905 1.1905 1.0514 1.0514 0.8317 0.8317 0.7391 0.7391 0.5714 0.5714 0.3148 0.3148 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.85149698 -Hartree energ DENC = -21961.88582985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.95438113 PAW double counting = 19159.87366802 -19015.44005120 entropy T*S EENTRO = 0.04985943 eigenvalues EBANDS = -2134.10040714 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.45517703 eV energy without entropy = -382.50503646 energy(sigma->0) = -382.47179684 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.8482331E-03 (-0.4569492E-05) number of electron 183.9999949 magnetization augmentation part 6.1331223 magnetization Broyden mixing: rms(total) = 0.79275E-03 rms(broyden)= 0.78017E-03 rms(prec ) = 0.95903E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5725 7.7858 4.3462 2.4431 2.4431 1.4077 1.4077 1.2417 1.2417 1.2839 1.0612 1.0612 0.8612 0.8612 0.7673 0.7318 0.7318 0.5714 0.5714 0.3148 0.3148 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.85149698 -Hartree energ DENC = -21961.98524751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.95304411 PAW double counting = 19159.36486694 -19014.93161378 entropy T*S EENTRO = 0.04993045 eigenvalues EBANDS = -2134.00020803 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.45602526 eV energy without entropy = -382.50595571 energy(sigma->0) = -382.47266875 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.5947701E-03 (-0.1979610E-05) number of electron 183.9999949 magnetization augmentation part 6.1331378 magnetization Broyden mixing: rms(total) = 0.53553E-03 rms(broyden)= 0.53484E-03 rms(prec ) = 0.64707E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5996 7.8940 4.7545 2.5365 2.5365 1.6000 1.6000 1.1997 1.1997 1.1605 1.1605 1.0454 1.0454 0.9498 0.8339 0.8339 0.7345 0.7345 0.5714 0.5714 0.3148 0.3148 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.85149698 -Hartree energ DENC = -21962.04027814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.95196290 PAW double counting = 19158.61351392 -19014.18025899 entropy T*S EENTRO = 0.04988718 eigenvalues EBANDS = -2133.94464947 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.45662003 eV energy without entropy = -382.50650721 energy(sigma->0) = -382.47324909 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.3357769E-03 (-0.1198436E-05) number of electron 183.9999949 magnetization augmentation part 6.1331618 magnetization Broyden mixing: rms(total) = 0.65621E-03 rms(broyden)= 0.65469E-03 rms(prec ) = 0.74923E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6446 8.2603 4.9818 2.6536 2.6536 1.8463 1.8463 1.2480 1.2480 1.2409 1.2409 1.0148 1.0148 1.0501 1.0501 0.7959 0.7959 0.7334 0.7334 0.5714 0.5714 0.3148 0.3148 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.85149698 -Hartree energ DENC = -21962.07963630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.95176703 PAW double counting = 19158.20623692 -19013.77293413 entropy T*S EENTRO = 0.04991344 eigenvalues EBANDS = -2133.90550535 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.45695581 eV energy without entropy = -382.50686925 energy(sigma->0) = -382.47359362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2223463E-03 (-0.9553849E-06) number of electron 183.9999949 magnetization augmentation part 6.1331116 magnetization Broyden mixing: rms(total) = 0.54713E-03 rms(broyden)= 0.54676E-03 rms(prec ) = 0.60277E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6591 8.4310 5.3876 2.9535 2.4900 2.0689 2.0689 1.2386 1.2386 1.1599 1.1599 1.1670 1.1670 0.9803 0.9803 0.5714 0.5714 0.3148 0.3148 0.7348 0.7348 0.8331 0.8331 0.7592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.85149698 -Hartree energ DENC = -21962.12848309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.95252889 PAW double counting = 19158.32157280 -19013.88831183 entropy T*S EENTRO = 0.04989286 eigenvalues EBANDS = -2133.85758037 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.45717816 eV energy without entropy = -382.50707102 energy(sigma->0) = -382.47380911 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6705162E-04 (-0.3450404E-06) number of electron 183.9999949 magnetization augmentation part 6.1330985 magnetization Broyden mixing: rms(total) = 0.21336E-03 rms(broyden)= 0.21208E-03 rms(prec ) = 0.23903E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6625 8.4933 5.4876 3.2353 2.3584 2.3584 1.5638 1.3954 1.3954 1.2392 1.2392 1.2679 1.2679 0.3148 0.3148 0.5714 0.5714 0.9779 0.9779 0.7356 0.7356 0.9229 0.8652 0.8052 0.8052 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.85149698 -Hartree energ DENC = -21962.13765259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.95247097 PAW double counting = 19158.38560928 -19013.95237400 entropy T*S EENTRO = 0.04988923 eigenvalues EBANDS = -2133.84839068 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.45724521 eV energy without entropy = -382.50713444 energy(sigma->0) = -382.47387495 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.4397711E-04 (-0.3216260E-06) number of electron 183.9999949 magnetization augmentation part 6.1331391 magnetization Broyden mixing: rms(total) = 0.18364E-03 rms(broyden)= 0.18308E-03 rms(prec ) = 0.20940E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6676 8.6339 5.8050 3.3795 2.4235 2.4235 1.6631 1.6631 1.2066 1.2066 1.2434 1.2434 0.3148 0.3148 0.5714 0.5714 1.1313 1.0799 1.0799 0.9215 0.9215 0.7339 0.7339 0.7937 0.7937 0.8361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.85149698 -Hartree energ DENC = -21962.13914205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.95224783 PAW double counting = 19158.25651127 -19013.82325094 entropy T*S EENTRO = 0.04988518 eigenvalues EBANDS = -2133.84674305 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.45728919 eV energy without entropy = -382.50717437 energy(sigma->0) = -382.47391758 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2253660E-04 (-0.1134452E-06) number of electron 183.9999949 magnetization augmentation part 6.1331329 magnetization Broyden mixing: rms(total) = 0.16198E-03 rms(broyden)= 0.16194E-03 rms(prec ) = 0.17915E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6623 8.6335 5.9651 3.4787 2.4326 2.4326 1.7115 1.7115 1.2039 1.2039 1.2474 1.2474 1.2663 1.0693 1.0693 0.9997 0.9997 0.3148 0.3148 0.5714 0.5714 0.7351 0.7351 0.8702 0.8702 0.7819 0.7819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.85149698 -Hartree energ DENC = -21962.14417450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.95230876 PAW double counting = 19158.33403974 -19013.90080469 entropy T*S EENTRO = 0.04988575 eigenvalues EBANDS = -2133.84176937 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.45731172 eV energy without entropy = -382.50719747 energy(sigma->0) = -382.47394030 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.1533831E-04 (-0.5891851E-07) number of electron 183.9999949 magnetization augmentation part 6.1331249 magnetization Broyden mixing: rms(total) = 0.88464E-04 rms(broyden)= 0.88099E-04 rms(prec ) = 0.10142E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7104 8.6983 6.3425 3.7535 2.6009 2.4575 1.9015 1.9015 1.2554 1.2554 1.3650 1.3650 1.2411 1.2411 1.1730 1.1730 0.3148 0.3148 0.5714 0.5714 0.9268 0.9268 0.7349 0.7349 0.9479 0.8153 0.7987 0.7987 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.85149698 -Hartree energ DENC = -21962.14905382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.95238645 PAW double counting = 19158.44441000 -19014.01118650 entropy T*S EENTRO = 0.04989274 eigenvalues EBANDS = -2133.83697851 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.45732706 eV energy without entropy = -382.50721980 energy(sigma->0) = -382.47395797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1822885E-04 (-0.9676227E-07) number of electron 183.9999949 magnetization augmentation part 6.1331090 magnetization Broyden mixing: rms(total) = 0.12610E-03 rms(broyden)= 0.12601E-03 rms(prec ) = 0.13516E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7120 8.7188 6.7273 4.1421 2.7810 2.1364 2.1364 1.2125 1.2125 1.6634 1.5187 1.5187 1.1907 1.1907 1.2289 1.2289 0.3148 0.3148 0.5714 0.5714 0.9904 0.9904 0.7351 0.7351 0.8807 0.8188 0.8188 0.7932 0.7932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.85149698 -Hartree energ DENC = -21962.15261478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.95234006 PAW double counting = 19158.41551842 -19013.98230624 entropy T*S EENTRO = 0.04989279 eigenvalues EBANDS = -2133.83337812 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.45734529 eV energy without entropy = -382.50723808 energy(sigma->0) = -382.47397622 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4512769E-05 (-0.2832355E-07) number of electron 183.9999949 magnetization augmentation part 6.1331090 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.85149698 -Hartree energ DENC = -21962.15177976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.95225200 PAW double counting = 19158.37509668 -19013.94186467 entropy T*S EENTRO = 0.04989380 eigenvalues EBANDS = -2133.83415043 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.45734980 eV energy without entropy = -382.50724360 energy(sigma->0) = -382.47398107 -------------------------------------------------------------------------------------------------------- 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 -57.5377 2 -57.3838 3 -57.9379 4 -57.5654 5 -57.5274 6 -58.0158 7 -93.0110 8 -93.4829 9 -92.9450 10 -92.7392 11 -92.7347 12 -93.1093 13 -93.5915 14 -93.2210 15 -92.8534 16 -92.8006 17 -79.3088 18 -79.6131 19 -80.3963 20 -80.2138 21 -79.6643 22 -79.9455 23 -80.5088 24 -80.2965 25 -71.9748 26 -72.2039 27 -72.0037 28 -71.9819 29 -72.1993 30 -72.3319 31 -41.6558 32 -41.5616 33 -43.3525 34 -41.1795 35 -41.1388 36 -41.2408 37 -41.7373 38 -41.7701 39 -41.7036 40 -44.7170 41 -44.6580 42 -39.5781 43 -39.6325 44 -39.9862 45 -39.9438 46 -39.6610 47 -39.7965 48 -42.8949 49 -42.9120 50 -42.4171 51 -42.8612 52 -41.7989 53 -41.7675 54 -43.5393 55 -41.4852 56 -41.6932 57 -41.5871 58 -41.8017 59 -41.8310 60 -41.7667 61 -44.8103 62 -44.7423 63 -39.9867 64 -39.9107 65 -39.8826 66 -39.8299 67 -39.7907 68 -39.8226 69 -42.9151 70 -42.8874 71 -43.0665 72 -43.0802 E-fermi : -5.2162 XC(G=0): -1.0141 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0640 2.00000 2 -24.9735 2.00000 3 -24.5241 2.00000 4 -24.4168 2.00000 5 -24.2946 2.00000 6 -23.9879 2.00000 7 -23.7585 2.00000 8 -23.4568 2.00000 9 -20.5576 2.00000 10 -20.5491 2.00000 11 -20.3463 2.00000 12 -20.2796 2.00000 13 -19.6026 2.00000 14 -19.5956 2.00000 15 -17.4367 2.00000 16 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0.032 -0.006 -3.066 1.326 -0.075 -0.160 0.035 -0.008 -0.018 0.004 0.100 -0.075 1.591 -0.000 -0.004 0.137 -0.003 0.006 0.204 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.036 0.035 -0.004 0.001 1.599 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.006 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4744.44748 4861.52318 5999.86822 717.79272 -493.59858 1141.63346 Hartree 6683.96943 6994.07918 8284.10295 641.23555 -420.31944 1114.16567 E(xc) -724.37026 -724.82597 -724.77142 0.24971 -0.33283 0.04651 Local -13414.28767-13846.79327-16257.41243 -1355.71513 892.82996 -2259.31308 n-local -64.09930 -61.88600 -61.52366 -2.23637 -0.10864 -3.43668 augment 10.64963 10.08913 9.89022 -0.21091 1.39844 0.05285 Kinetic 2749.17898 2743.94488 2729.09876 0.70242 21.88122 7.76553 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -1.7489633 -11.1061211 -7.9846035 1.8179768 1.7501414 0.9142577 in kB -0.3113499 -1.9771084 -1.4214167 0.3236357 0.3115596 0.1627559 external PRESSURE = -1.2366250 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 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-.711E-14 0.142E-13 -.163E-12 -.303E+02 0.536E+02 0.330E+02 -.283E-03 0.110E-02 -.149E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.71638 10.50574 5.10433 0.008051 -0.015520 -0.007615 8.27642 7.90230 4.37196 0.000344 -0.010608 0.008245 4.36971 9.08048 3.62322 0.002241 -0.002198 0.000588 19.11320 12.81736 7.08127 0.804581 0.412742 0.105969 16.43647 11.74919 7.26163 -1.733070 -0.580624 0.640508 17.59083 15.55335 7.08328 0.019391 -0.043152 -0.009416 8.33562 9.76636 4.47806 0.044395 0.030188 0.036761 5.31623 10.67488 3.88915 0.015128 -0.013244 0.015017 11.07986 10.74737 5.61541 -0.055823 0.271879 -0.096621 13.64953 9.37187 5.56395 0.900548 1.857255 0.123904 11.50579 8.40735 7.48969 -0.112514 -0.244174 0.054461 17.99272 11.55404 6.39110 0.437147 0.323281 -0.316215 19.02179 14.54219 6.41359 -0.030040 0.123976 -0.106222 18.81312 8.47832 6.31260 0.044258 0.112254 0.016013 16.87083 6.44845 5.25797 -0.056883 0.131041 -0.028560 16.71289 7.37078 8.18070 0.073228 -0.067967 0.096430 8.71253 10.42634 3.01013 -0.027475 -0.001543 -0.026609 9.53512 10.17517 5.54295 -0.205455 -0.066043 -0.026164 6.05161 11.19426 2.47662 -0.013114 0.021661 -0.022560 4.25588 11.89582 4.29377 -0.036981 0.009679 0.016128 17.81051 11.69962 4.74097 0.149265 0.337419 0.243910 18.49254 10.04363 6.72629 0.353776 -0.620395 0.009660 18.88997 14.32627 4.75404 0.031151 0.030254 -0.001218 20.44435 15.37290 6.64713 0.071887 0.064458 0.000567 12.10347 9.48603 6.25634 -0.726451 -0.300372 0.102282 10.63752 9.16281 8.76288 -0.107991 0.155903 0.175952 14.07267 11.13061 5.47122 0.770858 -1.237271 -0.579131 17.45559 7.43912 6.58813 -0.052494 -0.045816 -0.082398 17.77191 7.74626 9.48107 0.308811 -0.009401 0.143518 17.91790 5.19952 4.69617 -0.019742 -0.017755 0.003552 6.36906 9.93279 5.98142 -0.003195 0.002934 -0.000510 6.95275 11.52182 5.46706 0.000772 0.006714 -0.001786 7.94687 10.82963 2.54872 0.017989 -0.009886 0.009659 8.12175 7.44201 5.35925 -0.003860 -0.003835 0.007543 9.22782 7.52075 3.97106 -0.000733 -0.000033 -0.002443 7.47300 7.55969 3.70197 0.001902 0.005499 -0.000939 3.57432 9.20468 2.87247 -0.001882 -0.001202 -0.001633 3.90404 8.72578 4.55656 0.000411 0.006468 -0.007827 5.04230 8.28448 3.26938 -0.005555 -0.003241 -0.001613 5.49585 11.65397 1.82718 0.006969 -0.005175 0.011964 3.40405 11.64969 4.68539 0.015338 -0.005631 -0.003238 11.56656 11.14873 4.27080 -0.090726 -0.057198 -0.035371 11.04575 11.92446 6.53319 0.023409 -0.032996 0.014094 14.46793 8.44096 6.40281 -0.005948 0.072098 -0.106835 13.82042 9.08825 4.15821 -0.152962 -0.672333 -0.869148 10.56522 7.42308 6.88291 -0.015347 -0.043018 0.028901 12.69493 7.72150 8.07306 -0.004890 0.009671 -0.014645 9.68730 9.49227 8.60209 0.035729 -0.035134 -0.003477 11.11503 9.77097 9.42628 -0.018705 -0.042247 -0.027712 14.99831 11.32998 5.04432 -0.603676 -0.187543 -0.430558 14.21892 11.51960 6.38184 -0.403270 0.452060 1.030218 18.96283 12.83954 8.17451 0.032786 -0.039164 -0.061945 20.12450 12.44139 6.89804 0.496835 0.146921 0.042969 18.19990 12.54463 4.39825 -0.240890 -0.315586 0.128629 16.24801 11.47168 8.32005 0.720144 0.598396 -0.075147 15.99397 10.85206 6.81846 -0.711718 -0.147016 -0.328779 15.82291 12.62279 6.97008 0.212956 -0.198721 0.164807 17.56765 16.56249 6.64194 0.018388 -0.027656 0.003498 17.65193 15.66360 8.17750 0.001544 0.004462 0.000414 16.62813 15.07090 6.85595 0.006796 0.003539 0.001581 19.12958 15.07710 4.18563 -0.021630 -0.055470 0.034108 20.45665 16.07299 7.31684 -0.001806 0.012856 -0.001403 19.15928 8.38122 4.86052 -0.005573 0.003544 0.018731 19.98904 8.07564 7.13507 0.011298 0.009142 0.006478 15.61455 5.81379 5.74954 0.012453 -0.009362 0.008577 16.62148 7.31205 4.06465 0.013409 -0.035964 0.053131 15.60702 8.35870 8.29202 -0.018287 0.038637 0.047787 16.19654 5.98234 8.35925 0.000340 0.005022 -0.017003 17.96698 8.72068 9.71249 -0.038689 -0.144997 -0.035661 18.58669 7.16251 9.68691 -0.203641 0.144131 -0.050411 18.65505 5.42160 4.03358 0.044697 0.006547 -0.046928 18.20247 4.44490 5.31427 0.021795 -0.061143 0.021184 ----------------------------------------------------------------------------------- total drift: -0.018030 -0.005481 -0.029586 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -382.4573498016 eV energy without entropy= -382.5072436034 energy(sigma->0) = -382.47398107 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.491 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.192 4 0.676 1.518 0.014 2.208 5 0.679 1.529 0.018 2.226 6 0.671 1.503 0.017 2.191 7 0.667 0.959 0.333 1.958 8 0.672 0.959 0.318 1.949 9 0.679 0.962 0.268 1.909 10 0.687 0.996 0.233 1.915 11 0.680 0.990 0.242 1.912 12 0.670 1.005 0.370 2.045 13 0.672 0.960 0.319 1.951 14 0.673 0.964 0.273 1.910 15 0.679 0.980 0.236 1.895 16 0.680 0.983 0.239 1.902 17 1.244 2.949 0.010 4.204 18 1.236 2.971 0.005 4.212 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.200 21 1.245 2.936 0.010 4.191 22 1.234 2.986 0.005 4.224 23 1.242 2.951 0.010 4.202 24 1.245 2.946 0.010 4.201 25 0.975 2.219 0.006 3.200 26 0.963 2.238 0.014 3.214 27 0.989 2.176 0.017 3.182 28 0.975 2.196 0.006 3.177 29 0.961 2.236 0.014 3.211 30 0.964 2.236 0.014 3.214 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 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 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 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 0.157 0.001 0.000 0.158 46 0.152 0.001 0.000 0.153 47 0.151 0.001 0.000 0.152 48 0.160 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.158 0.004 0.000 0.161 51 0.169 0.004 0.000 0.173 52 0.159 0.002 0.000 0.161 53 0.161 0.002 0.000 0.163 54 0.145 0.006 0.000 0.151 55 0.158 0.002 0.000 0.160 56 0.164 0.002 0.000 0.166 57 0.161 0.002 0.000 0.163 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.153 0.001 0.000 0.153 68 0.152 0.001 0.000 0.152 69 0.160 0.004 0.000 0.164 70 0.160 0.004 0.000 0.164 71 0.161 0.004 0.000 0.165 72 0.162 0.004 0.000 0.166 -------------------------------------------------- tot 33.16 55.85 3.07 92.08 total amount of memory used by VASP MPI-rank0 563052. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8020. 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): 750.268 User time (sec): 659.512 System time (sec): 90.756 Elapsed time (sec): 749.905 Maximum memory used (kb): 1303088. Average memory used (kb): N/A Minor page faults: 389162 Major page faults: 0 Voluntary context switches: 13066