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 05:39:19 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 0.215 0.527 0.324- 31 1.10 32 1.10 8 1.85 7 1.88 2 0.266 0.396 0.277- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.137 0.455 0.226- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.652 0.642 0.487- 53 1.09 52 1.11 12 1.81 13 1.85 5 0.564 0.586 0.519- 55 1.10 57 1.15 56 1.18 12 1.83 6 0.596 0.776 0.487- 60 1.10 58 1.10 59 1.10 13 1.88 7 0.268 0.489 0.284- 18 1.65 17 1.66 2 1.87 1 1.88 8 0.168 0.535 0.244- 20 1.66 19 1.67 1 1.85 3 1.87 9 0.359 0.540 0.360- 42 1.47 43 1.48 18 1.65 25 1.74 10 0.442 0.470 0.344- 45 1.47 44 1.54 25 1.73 27 1.86 11 0.374 0.421 0.486- 47 1.49 46 1.49 26 1.73 25 1.75 12 0.613 0.579 0.449- 22 1.64 21 1.70 4 1.81 5 1.83 13 0.644 0.727 0.441- 24 1.67 23 1.68 4 1.85 6 1.88 14 0.637 0.422 0.437- 64 1.49 63 1.51 22 1.64 28 1.74 15 0.572 0.321 0.367- 65 1.49 66 1.50 30 1.72 28 1.73 16 0.565 0.367 0.559- 67 1.48 68 1.50 28 1.76 29 1.77 17 0.281 0.519 0.184- 33 0.98 7 1.66 18 0.308 0.512 0.355- 9 1.65 7 1.65 19 0.192 0.562 0.150- 40 0.98 8 1.67 20 0.133 0.594 0.274- 41 0.97 8 1.66 21 0.598 0.586 0.340- 54 1.00 12 1.70 22 0.629 0.501 0.464- 14 1.64 12 1.64 23 0.639 0.715 0.331- 61 0.97 13 1.68 24 0.692 0.770 0.456- 62 0.96 13 1.67 25 0.392 0.474 0.400- 10 1.73 9 1.74 11 1.75 26 0.345 0.459 0.571- 48 1.01 49 1.02 11 1.73 27 0.447 0.561 0.325- 51 1.04 50 1.25 10 1.86 28 0.591 0.370 0.453- 15 1.73 14 1.74 16 1.76 29 0.603 0.386 0.645- 70 0.98 69 1.00 16 1.77 30 0.605 0.258 0.325- 71 1.02 72 1.04 15 1.72 31 0.203 0.499 0.383- 1 1.10 32 0.223 0.578 0.348- 1 1.10 33 0.256 0.543 0.154- 17 0.98 34 0.261 0.372 0.342- 2 1.10 35 0.298 0.377 0.251- 2 1.10 36 0.240 0.380 0.232- 2 1.10 37 0.110 0.463 0.176- 3 1.10 38 0.121 0.438 0.289- 3 1.10 39 0.159 0.415 0.203- 3 1.10 40 0.173 0.585 0.107- 19 0.98 41 0.104 0.582 0.299- 20 0.97 42 0.376 0.559 0.271- 9 1.47 43 0.359 0.598 0.421- 9 1.48 44 0.473 0.430 0.406- 10 1.54 45 0.449 0.445 0.253- 10 1.47 46 0.343 0.372 0.444- 11 1.49 47 0.414 0.388 0.522- 11 1.49 48 0.313 0.476 0.558- 26 1.01 49 0.360 0.491 0.613- 26 1.02 50 0.489 0.562 0.313- 27 1.25 51 0.446 0.581 0.389- 27 1.04 52 0.644 0.641 0.559- 4 1.11 53 0.686 0.625 0.475- 4 1.09 54 0.614 0.624 0.310- 21 1.00 55 0.560 0.581 0.592- 5 1.10 56 0.555 0.533 0.489- 5 1.18 57 0.540 0.626 0.489- 5 1.15 58 0.595 0.827 0.457- 6 1.10 59 0.598 0.782 0.560- 6 1.10 60 0.564 0.753 0.472- 6 1.10 61 0.647 0.752 0.292- 23 0.97 62 0.692 0.803 0.502- 24 0.96 63 0.648 0.418 0.339- 14 1.51 64 0.676 0.403 0.492- 14 1.49 65 0.530 0.290 0.399- 15 1.49 66 0.563 0.364 0.287- 15 1.50 67 0.529 0.416 0.571- 16 1.48 68 0.550 0.296 0.573- 16 1.50 69 0.607 0.434 0.662- 29 1.00 70 0.628 0.357 0.661- 29 0.98 71 0.630 0.269 0.282- 30 1.02 72 0.615 0.219 0.367- 30 1.04 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.214824770 0.527302060 0.324241100 0.266476280 0.396342670 0.277201020 0.136581920 0.455276030 0.226476860 0.651619070 0.641775380 0.486739330 0.563534840 0.585763000 0.518822610 0.595957120 0.776487250 0.487186160 0.268356220 0.489478420 0.283702890 0.168260680 0.534795490 0.243624590 0.359353090 0.539754900 0.360040730 0.442074870 0.470074880 0.344308280 0.373748480 0.421246790 0.485576100 0.613072150 0.578610790 0.448521870 0.644281800 0.727156340 0.441215620 0.636943660 0.422482710 0.437210480 0.572118220 0.320762210 0.366540770 0.565303190 0.366651620 0.558699600 0.280612640 0.519138730 0.183569800 0.307778470 0.511538940 0.354515710 0.192056580 0.562319800 0.149912870 0.132801020 0.594378130 0.273711320 0.598177720 0.586123450 0.339738940 0.628834560 0.500792870 0.464007790 0.639087430 0.714939560 0.331146700 0.691536570 0.769586670 0.456349380 0.391892140 0.474435790 0.400444600 0.344506730 0.459188650 0.570741570 0.447454410 0.561375350 0.324911720 0.591296160 0.370164900 0.453464400 0.603093970 0.385913080 0.645406130 0.605021060 0.257672300 0.325218620 0.203288170 0.498620780 0.382624770 0.223245530 0.578076450 0.347801660 0.256426020 0.542951530 0.153638460 0.261127580 0.372365810 0.342110730 0.298038220 0.376545890 0.250771470 0.239657420 0.379975020 0.232221530 0.110111650 0.462575960 0.176494460 0.120787420 0.438437010 0.289008310 0.158505390 0.414811630 0.203025270 0.172866090 0.585137910 0.106900740 0.104175270 0.581938620 0.299053400 0.375621610 0.559258560 0.271197960 0.358984630 0.597813510 0.421408840 0.473249830 0.430117900 0.406403580 0.448648760 0.444671390 0.253122830 0.342671070 0.371795610 0.444390620 0.414122140 0.387580380 0.522285020 0.313396090 0.476366620 0.558273360 0.360481550 0.491099720 0.613345660 0.488814770 0.562007300 0.313148750 0.446243300 0.581358500 0.388878390 0.643608520 0.640894230 0.558714780 0.685826840 0.625177420 0.475352420 0.614108500 0.623774680 0.309538000 0.560229170 0.581252770 0.591851140 0.555374520 0.532553070 0.488929960 0.540420050 0.626207000 0.489320610 0.594886140 0.826827070 0.457244160 0.597826820 0.782255660 0.560229820 0.563715950 0.752705820 0.472223460 0.647052920 0.751746900 0.292341170 0.691582790 0.802930160 0.502188160 0.647889000 0.418027840 0.338941060 0.676249120 0.402837900 0.491580340 0.529855710 0.289955640 0.399147590 0.563349120 0.364307460 0.286806570 0.528532660 0.415503820 0.570786110 0.549571670 0.296209090 0.572553050 0.607272140 0.433817020 0.662374960 0.628276170 0.357006360 0.661163110 0.630143760 0.269317960 0.282495150 0.614787910 0.218960200 0.366673370 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) 0.21482477 0.52730206 0.32424110 0.26647628 0.39634267 0.27720102 0.13658192 0.45527603 0.22647686 0.65161907 0.64177538 0.48673933 0.56353484 0.58576300 0.51882261 0.59595712 0.77648725 0.48718616 0.26835622 0.48947842 0.28370289 0.16826068 0.53479549 0.24362459 0.35935309 0.53975490 0.36004073 0.44207487 0.47007488 0.34430828 0.37374848 0.42124679 0.48557610 0.61307215 0.57861079 0.44852187 0.64428180 0.72715634 0.44121562 0.63694366 0.42248271 0.43721048 0.57211822 0.32076221 0.36654077 0.56530319 0.36665162 0.55869960 0.28061264 0.51913873 0.18356980 0.30777847 0.51153894 0.35451571 0.19205658 0.56231980 0.14991287 0.13280102 0.59437813 0.27371132 0.59817772 0.58612345 0.33973894 0.62883456 0.50079287 0.46400779 0.63908743 0.71493956 0.33114670 0.69153657 0.76958667 0.45634938 0.39189214 0.47443579 0.40044460 0.34450673 0.45918865 0.57074157 0.44745441 0.56137535 0.32491172 0.59129616 0.37016490 0.45346440 0.60309397 0.38591308 0.64540613 0.60502106 0.25767230 0.32521862 0.20328817 0.49862078 0.38262477 0.22324553 0.57807645 0.34780166 0.25642602 0.54295153 0.15363846 0.26112758 0.37236581 0.34211073 0.29803822 0.37654589 0.25077147 0.23965742 0.37997502 0.23222153 0.11011165 0.46257596 0.17649446 0.12078742 0.43843701 0.28900831 0.15850539 0.41481163 0.20302527 0.17286609 0.58513791 0.10690074 0.10417527 0.58193862 0.29905340 0.37562161 0.55925856 0.27119796 0.35898463 0.59781351 0.42140884 0.47324983 0.43011790 0.40640358 0.44864876 0.44467139 0.25312283 0.34267107 0.37179561 0.44439062 0.41412214 0.38758038 0.52228502 0.31339609 0.47636662 0.55827336 0.36048155 0.49109972 0.61334566 0.48881477 0.56200730 0.31314875 0.44624330 0.58135850 0.38887839 0.64360852 0.64089423 0.55871478 0.68582684 0.62517742 0.47535242 0.61410850 0.62377468 0.30953800 0.56022917 0.58125277 0.59185114 0.55537452 0.53255307 0.48892996 0.54042005 0.62620700 0.48932061 0.59488614 0.82682707 0.45724416 0.59782682 0.78225566 0.56022982 0.56371595 0.75270582 0.47222346 0.64705292 0.75174690 0.29234117 0.69158279 0.80293016 0.50218816 0.64788900 0.41802784 0.33894106 0.67624912 0.40283790 0.49158034 0.52985571 0.28995564 0.39914759 0.56334912 0.36430746 0.28680657 0.52853266 0.41550382 0.57078611 0.54957167 0.29620909 0.57255305 0.60727214 0.43381702 0.66237496 0.62827617 0.35700636 0.66116311 0.63014376 0.26931796 0.28249515 0.61478791 0.21896020 0.36667337 position of ions in cartesian coordinates (Angst): 6.44474310 10.54604120 4.86361650 7.99428840 7.92685340 4.15801530 4.09745760 9.10552060 3.39715290 19.54857210 12.83550760 7.30108995 16.90604520 11.71526000 7.78233915 17.87871360 15.52974500 7.30779240 8.05068660 9.78956840 4.25554335 5.04782040 10.69590980 3.65436885 10.78059270 10.79509800 5.40061095 13.26224610 9.40149760 5.16462420 11.21245440 8.42493580 7.28364150 18.39216450 11.57221580 6.72782805 19.32845400 14.54312680 6.61823430 19.10830980 8.44965420 6.55815720 17.16354660 6.41524420 5.49811155 16.95909570 7.33303240 8.38049400 8.41837920 10.38277460 2.75354700 9.23335410 10.23077880 5.31773565 5.76169740 11.24639600 2.24869305 3.98403060 11.88756260 4.10566980 17.94533160 11.72246900 5.09608410 18.86503680 10.01585740 6.96011685 19.17262290 14.29879120 4.96720050 20.74609710 15.39173340 6.84524070 11.75676420 9.48871580 6.00666900 10.33520190 9.18377300 8.56112355 13.42363230 11.22750700 4.87367580 17.73888480 7.40329800 6.80196600 18.09281910 7.71826160 9.68109195 18.15063180 5.15344600 4.87827930 6.09864510 9.97241560 5.73937155 6.69736590 11.56152900 5.21702490 7.69278060 10.85903060 2.30457690 7.83382740 7.44731620 5.13166095 8.94114660 7.53091780 3.76157205 7.18972260 7.59950040 3.48332295 3.30334950 9.25151920 2.64741690 3.62362260 8.76874020 4.33512465 4.75516170 8.29623260 3.04537905 5.18598270 11.70275820 1.60351110 3.12525810 11.63877240 4.48580100 11.26864830 11.18517120 4.06796940 10.76953890 11.95627020 6.32113260 14.19749490 8.60235800 6.09605370 13.45946280 8.89342780 3.79684245 10.28013210 7.43591220 6.66585930 12.42366420 7.75160760 7.83427530 9.40188270 9.52733240 8.37410040 10.81444650 9.82199440 9.20018490 14.66444310 11.24014600 4.69723125 13.38729900 11.62717000 5.83317585 19.30825560 12.81788460 8.38072170 20.57480520 12.50354840 7.13028630 18.42325500 12.47549360 4.64307000 16.80687510 11.62505540 8.87776710 16.66123560 10.65106140 7.33394940 16.21260150 12.52414000 7.33980915 17.84658420 16.53654140 6.85866240 17.93480460 15.64511320 8.40344730 16.91147850 15.05411640 7.08335190 19.41158760 15.03493800 4.38511755 20.74748370 16.05860320 7.53282240 19.43667000 8.36055680 5.08411590 20.28747360 8.05675800 7.37370510 15.89567130 5.79911280 5.98721385 16.90047360 7.28614920 4.30209855 15.85597980 8.31007640 8.56179165 16.48715010 5.92418180 8.58829575 18.21816420 8.67634040 9.93562440 18.84828510 7.14012720 9.91744665 18.90431280 5.38635920 4.23742725 18.44363730 4.37920400 5.50010055 -------------------------------------------------------------------------------------------------------- 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 2383 Maximum index for augmentation-charges 1419 (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) : 0.1442005E+04 (-0.4419341E+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 = 14580.46403413 -Hartree energ DENC = -20106.04688768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72094117 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03739509 eigenvalues EBANDS = -1102.02083537 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1442.00459952 eV energy without entropy = 1441.96720443 energy(sigma->0) = 1441.99213449 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 408 total energy-change (2. order) :-0.1205875E+04 (-0.1129025E+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 = 14580.46403413 -Hartree energ DENC = -20106.04688768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72094117 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03126801 eigenvalues EBANDS = -2307.88941910 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 236.12988871 eV energy without entropy = 236.09862069 energy(sigma->0) = 236.11946604 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.6008650E+03 (-0.5967715E+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 = 14580.46403413 -Hartree energ DENC = -20106.04688768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72094117 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01754204 eigenvalues EBANDS = -2908.74067878 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.73509695 eV energy without entropy = -364.75263899 energy(sigma->0) = -364.74094429 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6569571E+02 (-0.6543405E+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 = 14580.46403413 -Hartree energ DENC = -20106.04688768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72094117 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01918280 eigenvalues EBANDS = -2974.43802488 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.43080228 eV energy without entropy = -430.44998508 energy(sigma->0) = -430.43719655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1446365E+01 (-0.1442913E+01) number of electron 183.9999881 magnetization augmentation part 8.2266348 magnetization Broyden mixing: rms(total) = 0.42444E+01 rms(broyden)= 0.42420E+01 rms(prec ) = 0.44042E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14580.46403413 -Hartree energ DENC = -20106.04688768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72094117 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01943085 eigenvalues EBANDS = -2975.88463769 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -431.87716705 eV energy without entropy = -431.89659789 energy(sigma->0) = -431.88364400 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4531252E+02 (-0.1486622E+02) number of electron 183.9999905 magnetization augmentation part 6.3084492 magnetization Broyden mixing: rms(total) = 0.20765E+01 rms(broyden)= 0.20757E+01 rms(prec ) = 0.21141E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1415 1.1415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14580.46403413 -Hartree energ DENC = -20531.86791957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.76951182 PAW double counting = 10099.75963929 -9954.20751762 entropy T*S EENTRO = 0.04311343 eigenvalues EBANDS = -2524.76721893 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.56465186 eV energy without entropy = -386.60776529 energy(sigma->0) = -386.57902300 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3387216E+01 (-0.1228362E+01) number of electron 183.9999908 magnetization augmentation part 6.0396021 magnetization Broyden mixing: rms(total) = 0.10353E+01 rms(broyden)= 0.10351E+01 rms(prec ) = 0.10606E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2818 1.2818 1.2818 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14580.46403413 -Hartree energ DENC = -20669.29211840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 456.63273265 PAW double counting = 14912.57565855 -14767.67397173 entropy T*S EENTRO = 0.03061826 eigenvalues EBANDS = -2391.15609513 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.17743608 eV energy without entropy = -383.20805434 energy(sigma->0) = -383.18764216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1442351E+01 (-0.2474710E+00) number of electron 183.9999906 magnetization augmentation part 6.1273182 magnetization Broyden mixing: rms(total) = 0.43030E+00 rms(broyden)= 0.43025E+00 rms(prec ) = 0.44885E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4650 2.2609 1.0671 1.0671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14580.46403413 -Hartree energ DENC = -20743.78594580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.67123422 PAW double counting = 17135.28644987 -16990.59776693 entropy T*S EENTRO = 0.02682610 eigenvalues EBANDS = -2319.04162228 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.73508509 eV energy without entropy = -381.76191119 energy(sigma->0) = -381.74402712 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.5697491E+00 (-0.6427684E-01) number of electron 183.9999905 magnetization augmentation part 6.1004707 magnetization Broyden mixing: rms(total) = 0.12689E+00 rms(broyden)= 0.12674E+00 rms(prec ) = 0.14851E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3694 2.2489 1.0055 1.0055 1.2174 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14580.46403413 -Hartree energ DENC = -20825.90277636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.73769550 PAW double counting = 18801.49805633 -18657.08941753 entropy T*S EENTRO = 0.05154104 eigenvalues EBANDS = -2240.16617471 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.16533600 eV energy without entropy = -381.21687705 energy(sigma->0) = -381.18251635 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.3389774E-01 (-0.9134021E-01) number of electron 183.9999906 magnetization augmentation part 6.0909413 magnetization Broyden mixing: rms(total) = 0.11145E+00 rms(broyden)= 0.11118E+00 rms(prec ) = 0.12656E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2010 2.2960 1.2088 0.9242 0.9242 0.6516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14580.46403413 -Hartree energ DENC = -20846.74881192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.24345828 PAW double counting = 18849.86485819 -18705.41374430 entropy T*S EENTRO = 0.04600592 eigenvalues EBANDS = -2219.82894415 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.13143827 eV energy without entropy = -381.17744419 energy(sigma->0) = -381.14677357 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3827743E-01 (-0.1248448E-01) number of electron 183.9999907 magnetization augmentation part 6.0862036 magnetization Broyden mixing: rms(total) = 0.10897E+00 rms(broyden)= 0.10880E+00 rms(prec ) = 0.12564E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0949 2.2682 1.3404 1.0124 1.0124 0.4681 0.4681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14580.46403413 -Hartree energ DENC = -20855.21700519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.46313411 PAW double counting = 18890.05736941 -18745.58850226 entropy T*S EENTRO = 0.05453208 eigenvalues EBANDS = -2211.56842869 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.09316083 eV energy without entropy = -381.14769291 energy(sigma->0) = -381.11133819 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1249615E-01 (-0.1932364E-01) number of electron 183.9999906 magnetization augmentation part 6.0875244 magnetization Broyden mixing: rms(total) = 0.10332E+00 rms(broyden)= 0.10312E+00 rms(prec ) = 0.11880E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1032 2.2246 1.5072 1.0305 1.0305 0.8487 0.8487 0.2325 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14580.46403413 -Hartree energ DENC = -20860.48916566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.54207221 PAW double counting = 18882.43664699 -18737.95011009 entropy T*S EENTRO = 0.06474999 eigenvalues EBANDS = -2206.39059783 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.08066468 eV energy without entropy = -381.14541467 energy(sigma->0) = -381.10224801 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 399 total energy-change (2. order) : 0.8656355E-02 (-0.6355095E-02) number of electron 183.9999905 magnetization augmentation part 6.0838844 magnetization Broyden mixing: rms(total) = 0.11513E+00 rms(broyden)= 0.11466E+00 rms(prec ) = 0.13069E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1292 2.2170 2.2170 1.1316 1.1316 0.8959 0.6044 0.6044 0.2317 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14580.46403413 -Hartree energ DENC = -20873.61705257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.75963971 PAW double counting = 18875.10415809 -18730.58157255 entropy T*S EENTRO = 0.05480149 eigenvalues EBANDS = -2193.49772222 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.07200833 eV energy without entropy = -381.12680982 energy(sigma->0) = -381.09027549 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2771357E-01 (-0.1190496E-01) number of electron 183.9999906 magnetization augmentation part 6.0896927 magnetization Broyden mixing: rms(total) = 0.80529E-01 rms(broyden)= 0.80235E-01 rms(prec ) = 0.90394E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0492 2.2841 2.2841 1.1361 1.1361 0.9065 0.6000 0.6000 0.2879 0.2080 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14580.46403413 -Hartree energ DENC = -20890.48542637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.01906324 PAW double counting = 18868.33833549 -18723.76228563 entropy T*S EENTRO = 0.05356159 eigenvalues EBANDS = -2176.91328280 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.04429475 eV energy without entropy = -381.09785634 energy(sigma->0) = -381.06214862 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5443537E-02 (-0.3365599E-02) number of electron 183.9999906 magnetization augmentation part 6.0878795 magnetization Broyden mixing: rms(total) = 0.42877E-01 rms(broyden)= 0.42817E-01 rms(prec ) = 0.51813E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0833 2.6327 2.6327 1.1114 1.1114 0.9408 0.6331 0.6331 0.5817 0.3275 0.2282 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14580.46403413 -Hartree energ DENC = -20893.94586384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.06988956 PAW double counting = 18865.46518661 -18720.88340093 entropy T*S EENTRO = 0.05446846 eigenvalues EBANDS = -2173.50487080 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.03885122 eV energy without entropy = -381.09331968 energy(sigma->0) = -381.05700737 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1002742E-02 (-0.7918226E-03) number of electron 183.9999906 magnetization augmentation part 6.0864703 magnetization Broyden mixing: rms(total) = 0.44187E-01 rms(broyden)= 0.44151E-01 rms(prec ) = 0.52605E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1275 2.7311 2.7311 1.0651 1.0651 1.0905 1.0905 0.8612 0.6327 0.6327 0.2790 0.2238 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14580.46403413 -Hartree energ DENC = -20906.24306303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.24478768 PAW double counting = 18848.15792907 -18703.55344372 entropy T*S EENTRO = 0.05555010 eigenvalues EBANDS = -2161.40534829 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.03784848 eV energy without entropy = -381.09339858 energy(sigma->0) = -381.05636518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.5535014E-02 (-0.9575272E-03) number of electron 183.9999906 magnetization augmentation part 6.0810350 magnetization Broyden mixing: rms(total) = 0.19640E-01 rms(broyden)= 0.19588E-01 rms(prec ) = 0.25366E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1551 3.0310 2.6481 1.4459 1.4459 0.8846 0.8846 0.8711 0.8711 0.6364 0.6364 0.2817 0.2241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14580.46403413 -Hartree energ DENC = -20915.62548884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.35136612 PAW double counting = 18838.66266350 -18694.05679946 entropy T*S EENTRO = 0.05438321 eigenvalues EBANDS = -2152.13524774 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.04338349 eV energy without entropy = -381.09776670 energy(sigma->0) = -381.06151123 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1267647E-01 (-0.2718141E-02) number of electron 183.9999906 magnetization augmentation part 6.0790908 magnetization Broyden mixing: rms(total) = 0.43570E-01 rms(broyden)= 0.43409E-01 rms(prec ) = 0.49228E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1946 3.3661 2.6291 1.7993 1.4203 1.0217 1.0217 0.9206 0.9206 0.6299 0.6299 0.6634 0.2823 0.2242 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14580.46403413 -Hartree energ DENC = -20923.66622124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.40165051 PAW double counting = 18819.91748591 -18675.30720304 entropy T*S EENTRO = 0.05297947 eigenvalues EBANDS = -2144.16049128 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.05605996 eV energy without entropy = -381.10903942 energy(sigma->0) = -381.07371978 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5982070E-02 (-0.4247580E-03) number of electron 183.9999906 magnetization augmentation part 6.0799159 magnetization Broyden mixing: rms(total) = 0.24261E-01 rms(broyden)= 0.24180E-01 rms(prec ) = 0.27426E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1970 3.8897 2.5032 1.9076 1.3393 0.9634 0.9634 1.0168 1.0168 0.6277 0.6277 0.6978 0.6978 0.2242 0.2823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14580.46403413 -Hartree energ DENC = -20929.12262700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.43474548 PAW double counting = 18811.81196711 -18667.19878389 entropy T*S EENTRO = 0.05165154 eigenvalues EBANDS = -2138.74473498 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.06204203 eV energy without entropy = -381.11369356 energy(sigma->0) = -381.07925921 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3603994E-02 (-0.2334467E-03) number of electron 183.9999906 magnetization augmentation part 6.0805258 magnetization Broyden mixing: rms(total) = 0.13097E-01 rms(broyden)= 0.13077E-01 rms(prec ) = 0.14853E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2475 4.6338 2.4421 1.9565 1.0105 1.0105 1.0918 1.0918 1.1397 1.1397 0.8807 0.6294 0.6294 0.5494 0.2823 0.2242 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14580.46403413 -Hartree energ DENC = -20932.18796356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.45555006 PAW double counting = 18809.39337986 -18664.77763853 entropy T*S EENTRO = 0.05184679 eigenvalues EBANDS = -2135.70656037 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.06564602 eV energy without entropy = -381.11749281 energy(sigma->0) = -381.08292829 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.4972827E-02 (-0.6793815E-04) number of electron 183.9999906 magnetization augmentation part 6.0808963 magnetization Broyden mixing: rms(total) = 0.82121E-02 rms(broyden)= 0.81957E-02 rms(prec ) = 0.95338E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2912 5.0989 2.4423 2.0002 1.5341 1.5341 0.9699 0.9699 1.0605 1.0605 0.6288 0.6288 0.7774 0.7774 0.6692 0.2242 0.2823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14580.46403413 -Hartree energ DENC = -20934.85344219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.46622121 PAW double counting = 18809.09755674 -18664.47913366 entropy T*S EENTRO = 0.05218341 eigenvalues EBANDS = -2133.05974408 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.07061885 eV energy without entropy = -381.12280226 energy(sigma->0) = -381.08801332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6395016E-02 (-0.5370248E-04) number of electron 183.9999906 magnetization augmentation part 6.0807791 magnetization Broyden mixing: rms(total) = 0.78081E-02 rms(broyden)= 0.77971E-02 rms(prec ) = 0.88459E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3934 6.2199 2.8196 2.3871 1.5203 1.5203 1.3048 0.9416 0.9416 1.0446 1.0446 0.6290 0.6290 0.8002 0.8002 0.5788 0.2823 0.2242 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14580.46403413 -Hartree energ DENC = -20936.77060509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.46884805 PAW double counting = 18812.14589872 -18667.52726633 entropy T*S EENTRO = 0.05212233 eigenvalues EBANDS = -2131.15175126 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.07701386 eV energy without entropy = -381.12913619 energy(sigma->0) = -381.09438797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5376357E-02 (-0.3090847E-04) number of electron 183.9999906 magnetization augmentation part 6.0806354 magnetization Broyden mixing: rms(total) = 0.39293E-02 rms(broyden)= 0.39236E-02 rms(prec ) = 0.45461E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4180 6.5542 3.0151 2.4189 1.7630 1.7630 0.9537 0.9537 0.6292 0.6292 1.0707 1.0707 1.0909 0.8591 0.8591 0.8012 0.5853 0.2823 0.2242 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14580.46403413 -Hartree energ DENC = -20938.34834345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.46717443 PAW double counting = 18813.99972693 -18669.38156466 entropy T*S EENTRO = 0.05193898 eigenvalues EBANDS = -2129.57706217 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.08239022 eV energy without entropy = -381.13432920 energy(sigma->0) = -381.09970321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2733641E-02 (-0.2261166E-04) number of electron 183.9999906 magnetization augmentation part 6.0804268 magnetization Broyden mixing: rms(total) = 0.27830E-02 rms(broyden)= 0.27580E-02 rms(prec ) = 0.31351E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4498 7.0878 3.3193 2.3982 1.8032 1.8032 1.0895 1.0895 1.1085 1.0540 1.0540 0.9466 0.9466 0.6292 0.6292 0.7465 0.7465 0.5889 0.2823 0.2242 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14580.46403413 -Hartree energ DENC = -20938.75761225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.46540099 PAW double counting = 18815.85494018 -18671.23697748 entropy T*S EENTRO = 0.05193224 eigenvalues EBANDS = -2129.16854726 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.08512386 eV energy without entropy = -381.13705610 energy(sigma->0) = -381.10243461 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1944060E-02 (-0.1012857E-04) number of electron 183.9999906 magnetization augmentation part 6.0804701 magnetization Broyden mixing: rms(total) = 0.15125E-02 rms(broyden)= 0.15083E-02 rms(prec ) = 0.17705E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4923 7.5203 3.4780 2.3636 2.3636 1.5419 1.5419 1.1296 1.1296 0.9430 0.9430 1.0145 1.0145 0.6292 0.6292 0.9731 0.7685 0.7685 0.5884 0.2242 0.2823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14580.46403413 -Hartree energ DENC = -20939.01737146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.46168143 PAW double counting = 18817.66241078 -18673.04424095 entropy T*S EENTRO = 0.05207602 eigenvalues EBANDS = -2128.90736347 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.08706792 eV energy without entropy = -381.13914395 energy(sigma->0) = -381.10442660 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1325695E-02 (-0.8853982E-05) number of electron 183.9999906 magnetization augmentation part 6.0807958 magnetization Broyden mixing: rms(total) = 0.26264E-02 rms(broyden)= 0.26235E-02 rms(prec ) = 0.29893E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5395 7.8586 4.3491 2.4531 2.4531 1.5899 1.5899 1.1251 1.1251 0.9416 0.9416 0.6292 0.6292 1.1192 1.0089 1.0089 0.8189 0.8189 0.7729 0.5894 0.2242 0.2823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14580.46403413 -Hartree energ DENC = -20939.10970192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.45755779 PAW double counting = 18817.58691881 -18672.96796231 entropy T*S EENTRO = 0.05208799 eigenvalues EBANDS = -2128.81303370 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.08839362 eV energy without entropy = -381.14048161 energy(sigma->0) = -381.10575628 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.7416868E-03 (-0.4481962E-05) number of electron 183.9999906 magnetization augmentation part 6.0806666 magnetization Broyden mixing: rms(total) = 0.11035E-02 rms(broyden)= 0.10995E-02 rms(prec ) = 0.12268E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5325 7.9959 4.4795 2.5072 2.5072 1.6082 1.6082 1.1684 1.1684 0.9228 0.9228 0.6292 0.6292 1.1229 1.0474 1.0474 0.8852 0.8852 0.7426 0.7426 0.5876 0.2242 0.2823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14580.46403413 -Hartree energ DENC = -20939.15601726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.45603327 PAW double counting = 18817.79300641 -18673.17443794 entropy T*S EENTRO = 0.05197660 eigenvalues EBANDS = -2128.76543610 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.08913530 eV energy without entropy = -381.14111190 energy(sigma->0) = -381.10646084 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1799792E-03 (-0.6708597E-06) number of electron 183.9999906 magnetization augmentation part 6.0806119 magnetization Broyden mixing: rms(total) = 0.66368E-03 rms(broyden)= 0.66217E-03 rms(prec ) = 0.75189E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5676 8.2084 4.9535 2.5936 2.5936 1.7943 1.7943 1.1354 1.1354 0.6292 0.6292 0.9323 0.9323 1.1847 1.0615 1.0615 0.9647 0.9647 0.7946 0.7946 0.8022 0.5885 0.2242 0.2823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14580.46403413 -Hartree energ DENC = -20939.18736848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.45606756 PAW double counting = 18817.59776317 -18672.97917721 entropy T*S EENTRO = 0.05195034 eigenvalues EBANDS = -2128.73429038 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.08931528 eV energy without entropy = -381.14126562 energy(sigma->0) = -381.10663206 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2349136E-03 (-0.7973263E-06) number of electron 183.9999906 magnetization augmentation part 6.0805821 magnetization Broyden mixing: rms(total) = 0.43605E-03 rms(broyden)= 0.43293E-03 rms(prec ) = 0.48571E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5996 8.4070 5.4174 2.7030 2.7030 1.8468 1.8468 1.1530 1.1530 1.2583 1.2086 1.2086 0.9321 0.9321 0.6292 0.6292 0.9990 0.9990 0.2242 0.2823 0.9662 0.7891 0.7891 0.5883 0.7242 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14580.46403413 -Hartree energ DENC = -20939.20507242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.45561966 PAW double counting = 18817.31603261 -18672.69749761 entropy T*S EENTRO = 0.05195474 eigenvalues EBANDS = -2128.71632690 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.08955020 eV energy without entropy = -381.14150494 energy(sigma->0) = -381.10686844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1295879E-03 (-0.4081872E-06) number of electron 183.9999906 magnetization augmentation part 6.0805719 magnetization Broyden mixing: rms(total) = 0.33747E-03 rms(broyden)= 0.33699E-03 rms(prec ) = 0.37345E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5914 8.4908 5.6154 2.9605 2.5913 1.8323 1.5756 1.5756 1.1891 1.1891 1.3008 0.6292 0.6292 0.9300 0.9300 0.2242 0.2823 1.0051 1.0051 0.9546 0.9546 0.9023 0.9023 0.5884 0.7628 0.7628 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14580.46403413 -Hartree energ DENC = -20939.22566656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.45574135 PAW double counting = 18817.09669834 -18672.47822395 entropy T*S EENTRO = 0.05197461 eigenvalues EBANDS = -2128.69594330 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.08967978 eV energy without entropy = -381.14165439 energy(sigma->0) = -381.10700465 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4424786E-04 (-0.1633169E-06) number of electron 183.9999906 magnetization augmentation part 6.0805761 magnetization Broyden mixing: rms(total) = 0.21300E-03 rms(broyden)= 0.21281E-03 rms(prec ) = 0.23677E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5991 8.5182 5.6443 2.9431 2.6173 1.9525 1.9525 1.3760 1.3760 1.1357 1.1357 1.2525 1.2525 0.6292 0.6292 0.9385 0.9385 0.2242 0.2823 0.9935 0.9935 1.0005 0.5884 0.7906 0.7906 0.8111 0.8111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14580.46403413 -Hartree energ DENC = -20939.23261647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.45574698 PAW double counting = 18817.07164394 -18672.45317331 entropy T*S EENTRO = 0.05198506 eigenvalues EBANDS = -2128.68904995 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.08972403 eV energy without entropy = -381.14170909 energy(sigma->0) = -381.10705239 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.3229115E-04 (-0.1077454E-06) number of electron 183.9999906 magnetization augmentation part 6.0805786 magnetization Broyden mixing: rms(total) = 0.10556E-03 rms(broyden)= 0.10485E-03 rms(prec ) = 0.12581E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6521 8.6282 6.0498 3.7785 2.5113 2.3623 1.6559 1.6559 1.5927 1.2053 1.2053 1.2327 1.2327 0.6292 0.6292 0.9356 0.9356 0.2242 0.2823 0.9879 0.9879 1.0245 1.0245 0.9252 0.7911 0.7911 0.5884 0.7390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14580.46403413 -Hartree energ DENC = -20939.24332488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.45585883 PAW double counting = 18817.11562296 -18672.49714003 entropy T*S EENTRO = 0.05198634 eigenvalues EBANDS = -2128.67849926 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.08975632 eV energy without entropy = -381.14174266 energy(sigma->0) = -381.10708510 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3083002E-04 (-0.1244959E-06) number of electron 183.9999906 magnetization augmentation part 6.0805720 magnetization Broyden mixing: rms(total) = 0.14562E-03 rms(broyden)= 0.14543E-03 rms(prec ) = 0.15689E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6524 8.6972 6.2065 3.7424 2.4845 2.4845 1.7815 1.7815 1.4404 1.4404 1.1727 1.1727 1.2708 0.6292 0.6292 0.9358 0.9358 1.1279 1.1279 0.2242 0.2823 1.0250 1.0250 0.5884 0.8995 0.8185 0.8185 0.7624 0.7624 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14580.46403413 -Hartree energ DENC = -20939.25363034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.45597146 PAW double counting = 18817.03732853 -18672.41885545 entropy T*S EENTRO = 0.05198061 eigenvalues EBANDS = -2128.66832168 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.08978715 eV energy without entropy = -381.14176777 energy(sigma->0) = -381.10711403 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4922305E-05 (-0.3528626E-07) number of electron 183.9999906 magnetization augmentation part 6.0805720 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14580.46403413 -Hartree energ DENC = -20939.25267651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.45591209 PAW double counting = 18817.03845454 -18672.41998113 entropy T*S EENTRO = 0.05198231 eigenvalues EBANDS = -2128.66922310 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.08979208 eV energy without entropy = -381.14177438 energy(sigma->0) = -381.10711951 -------------------------------------------------------------------------------------------------------- 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 -57.4615 2 -57.3201 3 -57.9069 4 -57.6685 5 -57.6535 6 -58.0803 7 -92.9286 8 -93.3916 9 -92.8757 10 -92.9686 11 -92.8403 12 -93.2074 13 -93.6704 14 -93.2528 15 -92.8154 16 -93.0925 17 -79.2499 18 -79.5346 19 -80.3545 20 -80.1445 21 -79.5273 22 -79.9465 23 -80.5237 24 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-59.24874 -2.45960 2.12783 -3.49035 augment 10.46825 10.09735 9.66470 -0.11318 1.22778 0.06483 Kinetic 2740.27337 2738.42637 2718.75517 8.90813 17.13958 7.64130 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -6.6628336 -12.7317377 -15.5160912 2.8620304 1.5755077 0.1217327 in kB -1.1861157 -2.2665002 -2.7621700 0.5094978 0.2804714 0.0216708 external PRESSURE = -2.0715953 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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-.256E-12 0.313E-12 -.625E-12 -.253E+02 0.480E+02 0.398E+02 0.125E-02 -.476E-02 0.245E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.44474 10.54604 4.86362 0.050887 -0.085873 0.009335 7.99429 7.92685 4.15802 0.012268 -0.077611 0.026905 4.09746 9.10552 3.39715 -0.015453 -0.013653 -0.024956 19.54857 12.83551 7.30109 0.511961 0.291846 0.224624 16.90605 11.71526 7.78234 -1.834790 -0.999161 -1.604193 17.87871 15.52975 7.30779 0.055045 -0.082645 -0.036820 8.05069 9.78957 4.25554 0.100272 -0.005518 -0.161956 5.04782 10.69591 3.65437 -0.017989 -0.040041 0.144859 10.78059 10.79510 5.40061 -0.698198 -0.139228 -0.356397 13.26225 9.40150 5.16462 0.667943 1.564206 0.731025 11.21245 8.42494 7.28364 -0.227527 -0.181972 -0.253987 18.39216 11.57222 6.72783 -0.645280 -0.195555 -0.940008 19.32845 14.54313 6.61823 0.115825 0.150254 0.007708 19.10831 8.44965 6.55816 0.237448 -0.111557 -0.465842 17.16355 6.41524 5.49811 -0.540782 0.161203 -0.719544 16.95910 7.33303 8.38049 0.984846 -0.193302 0.802588 8.41838 10.38277 2.75355 0.093878 0.015848 0.070310 9.23335 10.23078 5.31774 -0.268809 0.023457 0.100238 5.76170 11.24640 2.24869 -0.178213 0.182858 -0.349359 3.98403 11.88756 4.10567 -0.316965 0.191900 0.074967 17.94533 11.72247 5.09608 0.727070 0.497498 0.599987 18.86504 10.01586 6.96012 0.265581 0.107689 0.089221 19.17262 14.29879 4.96720 0.072408 -0.002973 0.120314 20.74610 15.39173 6.84524 -0.081154 -0.264740 -0.479180 11.75676 9.48872 6.00667 -0.105985 -0.402168 -0.048141 10.33520 9.18377 8.56112 0.424129 0.102621 0.161557 13.42363 11.22751 4.87368 5.563504 -1.536244 0.178024 17.73888 7.40330 6.80197 0.070544 0.378273 0.595878 18.09282 7.71826 9.68109 -2.221142 0.169827 -1.328236 18.15063 5.15345 4.87828 0.360364 -0.689823 0.540109 6.09865 9.97242 5.73937 -0.024102 0.037576 0.061048 6.69737 11.56153 5.21702 -0.059944 -0.012902 0.007672 7.69278 10.85903 2.30458 -0.070972 -0.004231 0.007880 7.83383 7.44732 5.13166 -0.046495 0.007098 0.127912 8.94115 7.53092 3.76157 0.016796 0.048704 -0.058397 7.18972 7.59950 3.48332 -0.012915 -0.020165 -0.043557 3.30335 9.25152 2.64742 0.008530 -0.058234 0.009980 3.62362 8.76874 4.33512 0.030179 0.009902 -0.063270 4.75516 8.29623 3.04538 -0.034420 -0.000588 -0.005388 5.18598 11.70276 1.60351 0.211979 -0.167526 0.236257 3.12526 11.63877 4.48580 0.149743 0.004260 -0.072342 11.26865 11.18517 4.06797 -0.352478 0.019631 -0.202004 10.76954 11.95627 6.32113 0.039599 0.113163 0.183644 14.19749 8.60236 6.09605 -0.236245 0.445875 -0.455388 13.45946 8.89343 3.79684 -0.302331 -0.392476 -0.305801 10.28013 7.43591 6.66586 -0.010564 -0.073728 0.151973 12.42366 7.75161 7.83428 -0.019198 0.043284 0.049321 9.40188 9.52733 8.37410 -0.284154 0.042701 -0.068872 10.81445 9.82199 9.20018 -0.049151 -0.134396 -0.090912 14.66444 11.24015 4.69723 -4.146318 0.398258 0.404614 13.38730 11.62717 5.83318 0.165571 0.080942 -0.198666 19.30826 12.81788 8.38072 0.428508 0.168000 -0.040416 20.57481 12.50355 7.13029 0.439515 0.185914 0.094266 18.42326 12.47549 4.64307 -0.540334 -0.561393 0.498442 16.80688 11.62506 8.87777 0.389238 0.155573 -0.342412 16.66124 10.65106 7.33395 -1.033990 1.550531 0.924772 16.21260 12.52414 7.33981 0.590752 -1.276597 0.713732 17.84658 16.53654 6.85866 0.054109 -0.034319 0.036005 17.93480 15.64511 8.40345 0.047105 0.002961 -0.068816 16.91148 15.05412 7.08335 0.055494 -0.065099 -0.018817 19.41159 15.03494 4.38512 0.010078 0.083629 -0.074556 20.74748 16.05860 7.53282 0.039272 0.463085 0.402136 19.43667 8.36056 5.08412 -0.032586 -0.053161 0.269027 20.28747 8.05676 7.37371 0.019781 -0.167041 0.016989 15.89567 5.79911 5.98721 0.029424 -0.022680 0.060966 16.90047 7.28615 4.30210 0.035861 -0.092157 0.144576 15.85598 8.31008 8.56179 -0.067517 0.067021 -0.125562 16.48715 5.92418 8.58830 -0.013961 0.172198 -0.068274 18.21816 8.67634 9.93562 0.206766 0.666513 0.291316 18.84829 7.14013 9.91745 1.348613 -0.931935 0.397874 18.90431 5.38636 4.23743 0.050428 0.019273 -0.061392 18.44364 4.37920 5.50010 -0.191353 0.467119 -0.434592 ----------------------------------------------------------------------------------- total drift: 0.035495 -0.007274 0.037048 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -381.0897920762 eV energy without entropy= -381.1417743845 energy(sigma->0) = -381.10711951 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.498 0.013 2.183 2 0.673 1.507 0.017 2.197 3 0.671 1.504 0.017 2.192 4 0.677 1.522 0.014 2.212 5 0.667 1.468 0.015 2.150 6 0.671 1.499 0.017 2.186 7 0.667 0.963 0.336 1.966 8 0.673 0.967 0.325 1.965 9 0.683 0.976 0.274 1.933 10 0.685 0.952 0.209 1.846 11 0.680 0.984 0.236 1.899 12 0.668 0.977 0.349 1.994 13 0.671 0.956 0.317 1.944 14 0.672 0.962 0.277 1.911 15 0.679 0.990 0.245 1.914 16 0.678 0.961 0.221 1.860 17 1.243 2.951 0.010 4.205 18 1.236 2.975 0.005 4.216 19 1.242 2.949 0.010 4.201 20 1.244 2.948 0.010 4.202 21 1.246 2.917 0.010 4.172 22 1.233 2.987 0.004 4.224 23 1.242 2.952 0.010 4.204 24 1.245 2.950 0.011 4.206 25 0.976 2.206 0.006 3.189 26 0.965 2.231 0.014 3.211 27 1.018 2.026 0.014 3.058 28 0.975 2.200 0.006 3.180 29 0.960 2.256 0.015 3.230 30 0.967 2.224 0.014 3.205 31 0.160 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.149 0.006 0.000 0.156 34 0.162 0.002 0.000 0.165 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.165 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.163 39 0.161 0.002 0.000 0.163 40 0.152 0.006 0.000 0.158 41 0.154 0.006 0.000 0.160 42 0.153 0.001 0.000 0.153 43 0.154 0.001 0.000 0.154 44 0.146 0.001 0.000 0.146 45 0.153 0.001 0.000 0.153 46 0.152 0.001 0.000 0.153 47 0.151 0.001 0.000 0.152 48 0.162 0.004 0.000 0.166 49 0.160 0.004 0.000 0.164 50 0.121 0.001 0.000 0.123 51 0.159 0.004 0.000 0.163 52 0.158 0.002 0.000 0.161 53 0.161 0.002 0.000 0.163 54 0.143 0.005 0.000 0.149 55 0.159 0.002 0.000 0.161 56 0.148 0.002 0.000 0.150 57 0.151 0.002 0.000 0.153 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.155 0.006 0.000 0.161 62 0.159 0.006 0.000 0.165 63 0.150 0.001 0.000 0.151 64 0.153 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 0.152 0.001 0.000 0.152 68 0.150 0.001 0.000 0.151 69 0.166 0.004 0.000 0.170 70 0.171 0.005 0.000 0.176 71 0.161 0.004 0.000 0.165 72 0.157 0.004 0.000 0.161 -------------------------------------------------- tot 33.11 55.56 3.03 91.70 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): 696.705 User time (sec): 621.366 System time (sec): 75.339 Elapsed time (sec): 698.940 Maximum memory used (kb): 1303112. Average memory used (kb): N/A Minor page faults: 400778 Major page faults: 0 Voluntary context switches: 13174