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 07:12:41 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.211 0.528 0.319- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.263 0.397 0.271- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.133 0.456 0.220- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.651 0.639 0.494- 53 1.10 52 1.10 13 1.86 12 1.86 5 0.557 0.581 0.503- 55 1.10 56 1.10 57 1.10 12 1.85 6 0.600 0.776 0.493- 60 1.10 58 1.10 59 1.10 13 1.88 7 0.264 0.490 0.277- 17 1.65 18 1.65 2 1.87 1 1.88 8 0.164 0.536 0.238- 20 1.66 19 1.67 1 1.86 3 1.87 9 0.356 0.540 0.354- 42 1.48 43 1.49 18 1.65 25 1.75 10 0.443 0.474 0.350- 45 1.48 44 1.50 27 1.73 25 1.74 11 0.370 0.423 0.478- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.612 0.575 0.448- 22 1.65 21 1.66 5 1.85 4 1.86 13 0.647 0.725 0.448- 24 1.67 23 1.68 4 1.86 6 1.88 14 0.641 0.422 0.443- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.575 0.321 0.372- 65 1.49 66 1.49 30 1.73 28 1.76 16 0.570 0.366 0.567- 67 1.49 68 1.49 29 1.72 28 1.76 17 0.277 0.521 0.178- 33 0.98 7 1.65 18 0.304 0.512 0.348- 9 1.65 7 1.65 19 0.188 0.562 0.144- 40 0.97 8 1.67 20 0.129 0.597 0.266- 41 0.97 8 1.66 21 0.606 0.583 0.339- 54 0.98 12 1.66 22 0.631 0.500 0.471- 14 1.64 12 1.65 23 0.644 0.714 0.338- 61 0.97 13 1.68 24 0.695 0.767 0.464- 62 0.96 13 1.67 25 0.390 0.477 0.395- 10 1.74 9 1.75 11 1.76 26 0.341 0.460 0.563- 48 1.02 49 1.02 11 1.73 27 0.461 0.556 0.350- 51 1.02 50 1.03 10 1.73 28 0.595 0.370 0.461- 14 1.74 16 1.76 15 1.76 29 0.605 0.385 0.654- 70 1.02 69 1.02 16 1.72 30 0.610 0.258 0.334- 71 1.02 72 1.02 15 1.73 31 0.199 0.499 0.377- 1 1.10 32 0.219 0.579 0.342- 1 1.10 33 0.252 0.544 0.148- 17 0.98 34 0.257 0.374 0.336- 2 1.10 35 0.294 0.378 0.244- 2 1.10 36 0.236 0.380 0.226- 2 1.10 37 0.106 0.463 0.170- 3 1.10 38 0.117 0.439 0.283- 3 1.10 39 0.155 0.416 0.197- 3 1.10 40 0.170 0.585 0.101- 19 0.97 41 0.100 0.584 0.292- 20 0.97 42 0.372 0.560 0.264- 9 1.48 43 0.355 0.599 0.415- 9 1.49 44 0.469 0.425 0.405- 10 1.50 45 0.447 0.455 0.255- 10 1.48 46 0.339 0.373 0.437- 11 1.49 47 0.410 0.388 0.516- 11 1.49 48 0.310 0.477 0.552- 26 1.02 49 0.357 0.491 0.607- 26 1.02 50 0.489 0.568 0.312- 27 1.03 51 0.466 0.578 0.411- 27 1.02 52 0.646 0.640 0.566- 4 1.10 53 0.685 0.621 0.481- 4 1.10 54 0.619 0.624 0.315- 21 0.98 55 0.556 0.573 0.575- 5 1.10 56 0.538 0.540 0.471- 5 1.10 57 0.540 0.629 0.487- 5 1.10 58 0.599 0.826 0.464- 6 1.10 59 0.602 0.781 0.566- 6 1.10 60 0.567 0.752 0.478- 6 1.10 61 0.651 0.751 0.300- 23 0.97 62 0.695 0.802 0.509- 24 0.96 63 0.652 0.417 0.346- 14 1.50 64 0.680 0.401 0.498- 14 1.49 65 0.534 0.289 0.404- 15 1.49 66 0.567 0.363 0.292- 15 1.49 67 0.533 0.415 0.574- 16 1.49 68 0.553 0.296 0.578- 16 1.49 69 0.612 0.434 0.668- 29 1.02 70 0.633 0.356 0.667- 29 1.02 71 0.635 0.269 0.289- 30 1.02 72 0.619 0.219 0.375- 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) 0.210834370 0.527814410 0.318502290 0.262621480 0.397195010 0.270604560 0.132512820 0.456478250 0.220396780 0.650945370 0.639020560 0.493509260 0.556619200 0.581376520 0.502880750 0.599536600 0.775557600 0.493120500 0.264492510 0.490304220 0.276988810 0.164226510 0.536054660 0.237767700 0.355878040 0.540382680 0.353553110 0.443336930 0.474182650 0.349853330 0.370376010 0.422579810 0.478077790 0.611796630 0.575228090 0.448177820 0.647366220 0.725252400 0.448272060 0.640579340 0.421710440 0.442831470 0.575413780 0.320562180 0.371617580 0.570208370 0.365985490 0.566870260 0.276666750 0.521437860 0.177866200 0.304424650 0.511500080 0.347512410 0.188472260 0.562255980 0.143537300 0.128887840 0.596530560 0.266248270 0.605723220 0.583492220 0.338577270 0.631125150 0.499977890 0.470564020 0.643903960 0.713700940 0.337818350 0.694589520 0.767378460 0.464076660 0.390101990 0.476876000 0.394959340 0.341023160 0.460209680 0.563361860 0.461460660 0.556474690 0.350001430 0.594899490 0.369997380 0.460636340 0.605495030 0.384879370 0.653895100 0.610168560 0.257781320 0.333802680 0.199206800 0.499207440 0.376922820 0.218958810 0.578620890 0.342394890 0.251729240 0.543873680 0.147864820 0.257330120 0.373756040 0.336007820 0.294261630 0.377853330 0.243977190 0.235855300 0.380490020 0.225699640 0.106051590 0.463090100 0.170282230 0.116837730 0.439092850 0.282703610 0.154693150 0.416359410 0.196862940 0.169742970 0.585442360 0.100616320 0.100323610 0.583965490 0.291648750 0.372444470 0.560201100 0.264248020 0.354947460 0.598843770 0.414720190 0.469238060 0.424758390 0.404807030 0.446515420 0.454682720 0.254670440 0.339063800 0.373400100 0.437318590 0.410129350 0.388382280 0.516443310 0.309528910 0.476820950 0.551875120 0.356893650 0.491160740 0.606956920 0.489256930 0.567759190 0.312448590 0.465716780 0.578288090 0.410581480 0.645937450 0.639821730 0.566342930 0.685086110 0.621037550 0.481248230 0.619414180 0.624245290 0.314544720 0.555586090 0.573151370 0.575368530 0.538092960 0.540255710 0.471206550 0.540010550 0.629050590 0.486974410 0.598735980 0.826059080 0.463722110 0.601612130 0.781141680 0.566160020 0.567309660 0.751678820 0.478366210 0.650970020 0.751434810 0.299733800 0.695070900 0.801710790 0.509260260 0.651881380 0.416970790 0.345899640 0.679805400 0.401343800 0.497743630 0.533649180 0.288762930 0.404278160 0.567107760 0.363345720 0.291957850 0.532782060 0.414940540 0.574125960 0.553452840 0.296132850 0.578378870 0.612002760 0.433764370 0.668264080 0.632685000 0.356110830 0.667323130 0.634662580 0.268650700 0.289398100 0.619410570 0.219466580 0.374578980 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) 0.21083437 0.52781441 0.31850229 0.26262148 0.39719501 0.27060456 0.13251282 0.45647825 0.22039678 0.65094537 0.63902056 0.49350926 0.55661920 0.58137652 0.50288075 0.59953660 0.77555760 0.49312050 0.26449251 0.49030422 0.27698881 0.16422651 0.53605466 0.23776770 0.35587804 0.54038268 0.35355311 0.44333693 0.47418265 0.34985333 0.37037601 0.42257981 0.47807779 0.61179663 0.57522809 0.44817782 0.64736622 0.72525240 0.44827206 0.64057934 0.42171044 0.44283147 0.57541378 0.32056218 0.37161758 0.57020837 0.36598549 0.56687026 0.27666675 0.52143786 0.17786620 0.30442465 0.51150008 0.34751241 0.18847226 0.56225598 0.14353730 0.12888784 0.59653056 0.26624827 0.60572322 0.58349222 0.33857727 0.63112515 0.49997789 0.47056402 0.64390396 0.71370094 0.33781835 0.69458952 0.76737846 0.46407666 0.39010199 0.47687600 0.39495934 0.34102316 0.46020968 0.56336186 0.46146066 0.55647469 0.35000143 0.59489949 0.36999738 0.46063634 0.60549503 0.38487937 0.65389510 0.61016856 0.25778132 0.33380268 0.19920680 0.49920744 0.37692282 0.21895881 0.57862089 0.34239489 0.25172924 0.54387368 0.14786482 0.25733012 0.37375604 0.33600782 0.29426163 0.37785333 0.24397719 0.23585530 0.38049002 0.22569964 0.10605159 0.46309010 0.17028223 0.11683773 0.43909285 0.28270361 0.15469315 0.41635941 0.19686294 0.16974297 0.58544236 0.10061632 0.10032361 0.58396549 0.29164875 0.37244447 0.56020110 0.26424802 0.35494746 0.59884377 0.41472019 0.46923806 0.42475839 0.40480703 0.44651542 0.45468272 0.25467044 0.33906380 0.37340010 0.43731859 0.41012935 0.38838228 0.51644331 0.30952891 0.47682095 0.55187512 0.35689365 0.49116074 0.60695692 0.48925693 0.56775919 0.31244859 0.46571678 0.57828809 0.41058148 0.64593745 0.63982173 0.56634293 0.68508611 0.62103755 0.48124823 0.61941418 0.62424529 0.31454472 0.55558609 0.57315137 0.57536853 0.53809296 0.54025571 0.47120655 0.54001055 0.62905059 0.48697441 0.59873598 0.82605908 0.46372211 0.60161213 0.78114168 0.56616002 0.56730966 0.75167882 0.47836621 0.65097002 0.75143481 0.29973380 0.69507090 0.80171079 0.50926026 0.65188138 0.41697079 0.34589964 0.67980540 0.40134380 0.49774363 0.53364918 0.28876293 0.40427816 0.56710776 0.36334572 0.29195785 0.53278206 0.41494054 0.57412596 0.55345284 0.29613285 0.57837887 0.61200276 0.43376437 0.66826408 0.63268500 0.35611083 0.66732313 0.63466258 0.26865070 0.28939810 0.61941057 0.21946658 0.37457898 position of ions in cartesian coordinates (Angst): 6.32503110 10.55628820 4.77753435 7.87864440 7.94390020 4.05906840 3.97538460 9.12956500 3.30595170 19.52836110 12.78041120 7.40263890 16.69857600 11.62753040 7.54321125 17.98609800 15.51115200 7.39680750 7.93477530 9.80608440 4.15483215 4.92679530 10.72109320 3.56651550 10.67634120 10.80765360 5.30329665 13.30010790 9.48365300 5.24779995 11.11128030 8.45159620 7.17116685 18.35389890 11.50456180 6.72266730 19.42098660 14.50504800 6.72408090 19.21738020 8.43420880 6.64247205 17.26241340 6.41124360 5.57426370 17.10625110 7.31970980 8.50305390 8.30000250 10.42875720 2.66799300 9.13273950 10.23000160 5.21268615 5.65416780 11.24511960 2.15305950 3.86663520 11.93061120 3.99372405 18.17169660 11.66984440 5.07865905 18.93375450 9.99955780 7.05846030 19.31711880 14.27401880 5.06727525 20.83768560 15.34756920 6.96114990 11.70305970 9.53752000 5.92439010 10.23069480 9.20419360 8.45042790 13.84381980 11.12949380 5.25002145 17.84698470 7.39994760 6.90954510 18.16485090 7.69758740 9.80842650 18.30505680 5.15562640 5.00704020 5.97620400 9.98414880 5.65384230 6.56876430 11.57241780 5.13592335 7.55187720 10.87747360 2.21797230 7.71990360 7.47512080 5.04011730 8.82784890 7.55706660 3.65965785 7.07565900 7.60980040 3.38549460 3.18154770 9.26180200 2.55423345 3.50513190 8.78185700 4.24055415 4.64079450 8.32718820 2.95294410 5.09228910 11.70884720 1.50924480 3.00970830 11.67930980 4.37473125 11.17333410 11.20402200 3.96372030 10.64842380 11.97687540 6.22080285 14.07714180 8.49516780 6.07210545 13.39546260 9.09365440 3.82005660 10.17191400 7.46800200 6.55977885 12.30388050 7.76764560 7.74664965 9.28586730 9.53641900 8.27812680 10.70680950 9.82321480 9.10435380 14.67770790 11.35518380 4.68672885 13.97150340 11.56576180 6.15872220 19.37812350 12.79643460 8.49514395 20.55258330 12.42075100 7.21872345 18.58242540 12.48490580 4.71817080 16.66758270 11.46302740 8.63052795 16.14278880 10.80511420 7.06809825 16.20031650 12.58101180 7.30461615 17.96207940 16.52118160 6.95583165 18.04836390 15.62283360 8.49240030 17.01928980 15.03357640 7.17549315 19.52910060 15.02869620 4.49600700 20.85212700 16.03421580 7.63890390 19.55644140 8.33941580 5.18849460 20.39416200 8.02687600 7.46615445 16.00947540 5.77525860 6.06417240 17.01323280 7.26691440 4.37936775 15.98346180 8.29881080 8.61188940 16.60358520 5.92265700 8.67568305 18.36008280 8.67528740 10.02396120 18.98055000 7.12221660 10.00984695 19.03987740 5.37301400 4.34097150 18.58231710 4.38933160 5.61868470 -------------------------------------------------------------------------------------------------------- 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 563012. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7980. 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 1418 (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) : 0.1448766E+04 (-0.4421061E+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 = 14394.75242984 -Hartree energ DENC = -19912.05260681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.94760584 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00987445 eigenvalues EBANDS = -1103.74104871 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.76620680 eV energy without entropy = 1448.75633235 energy(sigma->0) = 1448.76291532 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1220770E+04 (-0.1144330E+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 = 14394.75242984 -Hartree energ DENC = -19912.05260681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.94760584 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04389603 eigenvalues EBANDS = -2324.54493039 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 227.99634670 eV energy without entropy = 227.95245067 energy(sigma->0) = 227.98171469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5930103E+03 (-0.5896685E+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 = 14394.75242984 -Hartree energ DENC = -19912.05260681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.94760584 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03678339 eigenvalues EBANDS = -2917.54808875 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.01392430 eV energy without entropy = -365.05070769 energy(sigma->0) = -365.02618543 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6838357E+02 (-0.6814318E+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 = 14394.75242984 -Hartree energ DENC = -19912.05260681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.94760584 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03872991 eigenvalues EBANDS = -2985.93360218 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.39749121 eV energy without entropy = -433.43622112 energy(sigma->0) = -433.41040118 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1527770E+01 (-0.1525159E+01) number of electron 184.0000002 magnetization augmentation part 8.2820812 magnetization Broyden mixing: rms(total) = 0.42661E+01 rms(broyden)= 0.42636E+01 rms(prec ) = 0.44262E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14394.75242984 -Hartree energ DENC = -19912.05260681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.94760584 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03916136 eigenvalues EBANDS = -2987.46180385 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.92526143 eV energy without entropy = -434.96442279 energy(sigma->0) = -434.93831522 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4594091E+02 (-0.1486998E+02) number of electron 184.0000002 magnetization augmentation part 6.3813804 magnetization Broyden mixing: rms(total) = 0.20806E+01 rms(broyden)= 0.20799E+01 rms(prec ) = 0.21189E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1506 1.1506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14394.75242984 -Hartree energ DENC = -20341.02235108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.24676472 PAW double counting = 10137.76545980 -9992.27984437 entropy T*S EENTRO = 0.04521911 eigenvalues EBANDS = -2532.73373539 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.98435176 eV energy without entropy = -389.02957088 energy(sigma->0) = -388.99942480 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3465681E+01 (-0.1318458E+01) number of electron 184.0000002 magnetization augmentation part 6.0939942 magnetization Broyden mixing: rms(total) = 0.10395E+01 rms(broyden)= 0.10393E+01 rms(prec ) = 0.10646E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2909 1.2909 1.2909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14394.75242984 -Hartree energ DENC = -20483.56858033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.43345517 PAW double counting = 15037.54623021 -14892.77666040 entropy T*S EENTRO = 0.02868314 eigenvalues EBANDS = -2394.17593410 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.51867087 eV energy without entropy = -385.54735401 energy(sigma->0) = -385.52823192 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1481854E+01 (-0.1926030E+00) number of electron 184.0000001 magnetization augmentation part 6.1866641 magnetization Broyden mixing: rms(total) = 0.43093E+00 rms(broyden)= 0.43085E+00 rms(prec ) = 0.45094E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4560 2.2348 1.0665 1.0665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14394.75242984 -Hartree energ DENC = -20557.56629796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.45528019 PAW double counting = 17283.88569147 -17139.33140608 entropy T*S EENTRO = 0.05418136 eigenvalues EBANDS = -2322.52840082 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.03681641 eV energy without entropy = -384.09099776 energy(sigma->0) = -384.05487686 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5203342E+00 (-0.1505539E+00) number of electron 184.0000001 magnetization augmentation part 6.1649454 magnetization Broyden mixing: rms(total) = 0.11653E+00 rms(broyden)= 0.11635E+00 rms(prec ) = 0.13633E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3142 2.3334 1.0690 1.0690 0.7854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14394.75242984 -Hartree energ DENC = -20638.35140157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.45095643 PAW double counting = 18905.73743211 -18761.47056370 entropy T*S EENTRO = 0.03093749 eigenvalues EBANDS = -2244.90797840 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51648221 eV energy without entropy = -383.54741970 energy(sigma->0) = -383.52679471 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.7591152E-01 (-0.1734234E-01) number of electron 184.0000002 magnetization augmentation part 6.1530566 magnetization Broyden mixing: rms(total) = 0.94836E-01 rms(broyden)= 0.94761E-01 rms(prec ) = 0.11125E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1826 2.3036 1.1423 0.9040 0.7815 0.7815 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14394.75242984 -Hartree energ DENC = -20659.61823772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.13710311 PAW double counting = 19058.47414075 -18914.20169204 entropy T*S EENTRO = 0.03781276 eigenvalues EBANDS = -2224.26383298 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44057070 eV energy without entropy = -383.47838346 energy(sigma->0) = -383.45317495 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2560943E-01 (-0.1331265E-01) number of electron 184.0000001 magnetization augmentation part 6.1477748 magnetization Broyden mixing: rms(total) = 0.94222E-01 rms(broyden)= 0.94057E-01 rms(prec ) = 0.11162E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1708 2.2544 1.3339 1.0821 1.0821 0.9111 0.3610 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14394.75242984 -Hartree energ DENC = -20668.09555870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.26518922 PAW double counting = 19045.98527335 -18901.67545990 entropy T*S EENTRO = 0.05468892 eigenvalues EBANDS = -2215.94322960 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41496127 eV energy without entropy = -383.46965019 energy(sigma->0) = -383.43319091 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1545813E-01 (-0.1382017E-01) number of electron 184.0000000 magnetization augmentation part 6.1484360 magnetization Broyden mixing: rms(total) = 0.11837E+00 rms(broyden)= 0.11803E+00 rms(prec ) = 0.13372E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1095 2.0466 1.9382 1.0705 1.0705 0.6388 0.6388 0.3635 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14394.75242984 -Hartree energ DENC = -20680.50449038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.45717409 PAW double counting = 19033.53226090 -18889.17186593 entropy T*S EENTRO = 0.05530420 eigenvalues EBANDS = -2203.76202146 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39950314 eV energy without entropy = -383.45480734 energy(sigma->0) = -383.41793787 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.2604128E-01 (-0.2588200E-01) number of electron 184.0000001 magnetization augmentation part 6.1497741 magnetization Broyden mixing: rms(total) = 0.51854E-01 rms(broyden)= 0.51391E-01 rms(prec ) = 0.66578E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1473 2.3352 2.3352 1.0892 1.0892 0.6754 0.6754 0.6235 0.3552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14394.75242984 -Hartree energ DENC = -20690.57916514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.63226037 PAW double counting = 19027.04373176 -18882.65815899 entropy T*S EENTRO = 0.05434635 eigenvalues EBANDS = -2193.86061165 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37346186 eV energy without entropy = -383.42780820 energy(sigma->0) = -383.39157731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1010494E-01 (-0.1917129E-02) number of electron 184.0000001 magnetization augmentation part 6.1446583 magnetization Broyden mixing: rms(total) = 0.58056E-01 rms(broyden)= 0.57891E-01 rms(prec ) = 0.67849E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0947 2.4760 2.4760 1.1018 1.1018 0.8673 0.6043 0.6043 0.3544 0.2664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14394.75242984 -Hartree energ DENC = -20707.28356111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.92040759 PAW double counting = 19024.48204165 -18880.06411439 entropy T*S EENTRO = 0.04860589 eigenvalues EBANDS = -2177.46087199 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36335692 eV energy without entropy = -383.41196280 energy(sigma->0) = -383.37955888 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1750212E-02 (-0.1836721E-02) number of electron 184.0000001 magnetization augmentation part 6.1430475 magnetization Broyden mixing: rms(total) = 0.55324E-01 rms(broyden)= 0.55157E-01 rms(prec ) = 0.64438E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1379 2.8821 2.6242 1.1366 1.1366 1.0448 0.7678 0.7678 0.3526 0.3335 0.3335 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14394.75242984 -Hartree energ DENC = -20712.62868390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.99372033 PAW double counting = 19016.92096107 -18872.49009179 entropy T*S EENTRO = 0.05137227 eigenvalues EBANDS = -2172.20302013 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36160671 eV energy without entropy = -383.41297898 energy(sigma->0) = -383.37873080 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.3835974E-03 (-0.1043039E-02) number of electron 184.0000001 magnetization augmentation part 6.1426775 magnetization Broyden mixing: rms(total) = 0.25909E-01 rms(broyden)= 0.25870E-01 rms(prec ) = 0.32064E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1438 3.0981 2.5612 1.2247 1.2247 1.0033 0.8365 0.8365 0.7255 0.3574 0.3574 0.3566 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14394.75242984 -Hartree energ DENC = -20725.08058297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15251508 PAW double counting = 18996.46497265 -18852.01436091 entropy T*S EENTRO = 0.04980851 eigenvalues EBANDS = -2159.92771090 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36122311 eV energy without entropy = -383.41103162 energy(sigma->0) = -383.37782595 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.8497312E-02 (-0.5331880E-03) number of electron 184.0000001 magnetization augmentation part 6.1423120 magnetization Broyden mixing: rms(total) = 0.11738E-01 rms(broyden)= 0.11674E-01 rms(prec ) = 0.17105E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2541 3.9289 2.4873 1.5585 1.5585 1.0532 1.0532 0.7940 0.7940 0.7603 0.3561 0.3527 0.3527 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14394.75242984 -Hartree energ DENC = -20732.27499604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21492698 PAW double counting = 18985.93784803 -18841.48489480 entropy T*S EENTRO = 0.05002171 eigenvalues EBANDS = -2152.80676174 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36972042 eV energy without entropy = -383.41974213 energy(sigma->0) = -383.38639432 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1430883E-01 (-0.4448077E-03) number of electron 184.0000001 magnetization augmentation part 6.1421466 magnetization Broyden mixing: rms(total) = 0.91349E-02 rms(broyden)= 0.90906E-02 rms(prec ) = 0.11381E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3308 4.6905 2.4455 2.4455 1.1514 1.1514 0.9327 0.9327 0.9533 0.7681 0.7681 0.3549 0.3528 0.3528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14394.75242984 -Hartree energ DENC = -20743.68913163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29255741 PAW double counting = 18967.84017354 -18823.38038972 entropy T*S EENTRO = 0.04977758 eigenvalues EBANDS = -2141.49115186 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38402925 eV energy without entropy = -383.43380683 energy(sigma->0) = -383.40062178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7999642E-02 (-0.2330792E-03) number of electron 184.0000001 magnetization augmentation part 6.1420545 magnetization Broyden mixing: rms(total) = 0.11668E-01 rms(broyden)= 0.11661E-01 rms(prec ) = 0.12987E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3179 4.9822 2.4895 2.4895 1.1474 1.1474 1.0491 1.0491 1.0189 0.7298 0.7298 0.5563 0.3532 0.3532 0.3557 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14394.75242984 -Hartree energ DENC = -20747.97309900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31515287 PAW double counting = 18965.37129051 -18820.91226575 entropy T*S EENTRO = 0.04990304 eigenvalues EBANDS = -2137.23714600 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39202889 eV energy without entropy = -383.44193193 energy(sigma->0) = -383.40866324 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4541164E-02 (-0.3774726E-04) number of electron 184.0000001 magnetization augmentation part 6.1419825 magnetization Broyden mixing: rms(total) = 0.14709E-01 rms(broyden)= 0.14704E-01 rms(prec ) = 0.16226E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3979 5.6783 2.6455 2.4927 1.4976 1.2172 1.2172 0.8865 0.8865 0.9795 0.8036 0.8036 0.7990 0.3553 0.3530 0.3530 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14394.75242984 -Hartree energ DENC = -20749.14669301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31590971 PAW double counting = 18968.47900322 -18824.01967054 entropy T*S EENTRO = 0.04998418 eigenvalues EBANDS = -2136.06923906 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39657006 eV energy without entropy = -383.44655423 energy(sigma->0) = -383.41323145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7822661E-02 (-0.1520100E-03) number of electron 184.0000001 magnetization augmentation part 6.1417166 magnetization Broyden mixing: rms(total) = 0.78601E-02 rms(broyden)= 0.78048E-02 rms(prec ) = 0.90071E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4407 6.3262 2.8145 2.3432 2.3432 1.1655 1.1655 0.9326 0.9326 0.9924 0.7636 0.7636 0.7232 0.7232 0.3553 0.3530 0.3530 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14394.75242984 -Hartree energ DENC = -20750.91320414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30642652 PAW double counting = 18974.06365745 -18829.60203817 entropy T*S EENTRO = 0.04943654 eigenvalues EBANDS = -2134.30280635 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40439272 eV energy without entropy = -383.45382926 energy(sigma->0) = -383.42087157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4070649E-02 (-0.4245018E-04) number of electron 184.0000001 magnetization augmentation part 6.1416732 magnetization Broyden mixing: rms(total) = 0.56220E-02 rms(broyden)= 0.56104E-02 rms(prec ) = 0.63640E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4513 6.5835 3.0968 2.1289 2.1289 1.2553 1.2553 1.1867 1.1867 0.9033 0.7692 0.7692 0.7995 0.7995 0.7477 0.3553 0.3530 0.3530 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14394.75242984 -Hartree energ DENC = -20751.46644064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29964808 PAW double counting = 18977.01016813 -18832.54742193 entropy T*S EENTRO = 0.04970616 eigenvalues EBANDS = -2133.74825861 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40846337 eV energy without entropy = -383.45816953 energy(sigma->0) = -383.42503209 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.1612928E-02 (-0.1689123E-04) number of electron 184.0000001 magnetization augmentation part 6.1417319 magnetization Broyden mixing: rms(total) = 0.25256E-02 rms(broyden)= 0.25070E-02 rms(prec ) = 0.28236E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4518 6.9606 3.2214 2.2662 1.6076 1.6076 1.2843 1.2843 1.1720 0.9715 0.8185 0.8185 0.7592 0.7592 0.7697 0.7697 0.3553 0.3530 0.3530 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14394.75242984 -Hartree energ DENC = -20751.70836779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29696888 PAW double counting = 18976.64905210 -18832.18667639 entropy T*S EENTRO = 0.04994983 eigenvalues EBANDS = -2133.50513837 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41007630 eV energy without entropy = -383.46002613 energy(sigma->0) = -383.42672624 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1342917E-02 (-0.4588861E-05) number of electron 184.0000001 magnetization augmentation part 6.1415753 magnetization Broyden mixing: rms(total) = 0.23924E-02 rms(broyden)= 0.23898E-02 rms(prec ) = 0.26793E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5191 7.2715 3.6610 2.3586 2.0559 1.4032 1.4032 1.3969 1.3969 1.0328 1.0328 0.7662 0.7662 0.8157 0.8157 0.8669 0.7581 0.3553 0.3530 0.3530 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14394.75242984 -Hartree energ DENC = -20751.90842291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29645227 PAW double counting = 18976.55924131 -18832.09725415 entropy T*S EENTRO = 0.05000188 eigenvalues EBANDS = -2133.30557305 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41141921 eV energy without entropy = -383.46142109 energy(sigma->0) = -383.42808651 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1902809E-02 (-0.1006409E-04) number of electron 184.0000001 magnetization augmentation part 6.1415776 magnetization Broyden mixing: rms(total) = 0.15852E-02 rms(broyden)= 0.15803E-02 rms(prec ) = 0.18415E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5716 7.8956 4.0461 2.4312 2.4312 1.4059 1.4059 1.5053 1.5053 0.9701 0.9701 0.9368 0.9368 0.7655 0.7655 0.8179 0.8179 0.7634 0.3530 0.3530 0.3553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14394.75242984 -Hartree energ DENC = -20752.10911830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29398300 PAW double counting = 18977.83071572 -18833.36886520 entropy T*S EENTRO = 0.04995657 eigenvalues EBANDS = -2133.10412926 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41332202 eV energy without entropy = -383.46327860 energy(sigma->0) = -383.42997421 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.7322818E-03 (-0.3926378E-05) number of electron 184.0000001 magnetization augmentation part 6.1415552 magnetization Broyden mixing: rms(total) = 0.75114E-03 rms(broyden)= 0.74548E-03 rms(prec ) = 0.85524E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5877 8.0470 4.6934 2.5347 2.5347 1.3843 1.3843 1.3949 1.3949 1.0274 1.0274 1.0586 1.0586 0.7598 0.7598 0.8209 0.8209 0.8230 0.7556 0.3530 0.3530 0.3553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14394.75242984 -Hartree energ DENC = -20752.18275455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29212069 PAW double counting = 18976.77299068 -18832.31097421 entropy T*S EENTRO = 0.04991065 eigenvalues EBANDS = -2133.02948301 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41405430 eV energy without entropy = -383.46396496 energy(sigma->0) = -383.43069119 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3071668E-03 (-0.1206179E-05) number of electron 184.0000001 magnetization augmentation part 6.1415446 magnetization Broyden mixing: rms(total) = 0.79547E-03 rms(broyden)= 0.79450E-03 rms(prec ) = 0.93283E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6224 8.2174 4.8490 2.5981 2.5981 1.8701 1.8701 1.3389 1.3389 1.2076 1.2076 0.7651 0.7651 0.8241 0.8241 0.9605 0.9605 0.8803 0.7783 0.7783 0.3530 0.3530 0.3553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14394.75242984 -Hartree energ DENC = -20752.20795123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29190545 PAW double counting = 18977.04500521 -18832.58314183 entropy T*S EENTRO = 0.04994364 eigenvalues EBANDS = -2133.00425816 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41436147 eV energy without entropy = -383.46430511 energy(sigma->0) = -383.43100935 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2318299E-03 (-0.9578756E-06) number of electron 184.0000001 magnetization augmentation part 6.1414999 magnetization Broyden mixing: rms(total) = 0.54203E-03 rms(broyden)= 0.54149E-03 rms(prec ) = 0.59533E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6286 8.3712 5.2660 2.7323 2.7323 1.7239 1.7239 1.4262 1.4262 1.1378 1.1378 1.0754 1.0754 1.0075 0.7634 0.7634 0.8173 0.8173 0.8256 0.8256 0.7475 0.3530 0.3530 0.3553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14394.75242984 -Hartree energ DENC = -20752.23697064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29207570 PAW double counting = 18976.84725789 -18832.38543103 entropy T*S EENTRO = 0.04990698 eigenvalues EBANDS = -2132.97556764 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41459330 eV energy without entropy = -383.46450028 energy(sigma->0) = -383.43122896 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1126584E-03 (-0.4895881E-06) number of electron 184.0000001 magnetization augmentation part 6.1415123 magnetization Broyden mixing: rms(total) = 0.36270E-03 rms(broyden)= 0.36015E-03 rms(prec ) = 0.39895E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6415 8.4853 5.4561 3.0039 2.5745 2.1013 1.5472 1.5472 1.3549 1.3549 1.2181 1.2181 1.0252 1.0252 0.3530 0.3530 0.3553 0.7647 0.7647 0.8236 0.8236 0.9138 0.7880 0.7880 0.7569 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14394.75242984 -Hartree energ DENC = -20752.24697312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29181260 PAW double counting = 18976.42283330 -18831.96099335 entropy T*S EENTRO = 0.04986833 eigenvalues EBANDS = -2132.96538916 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41470596 eV energy without entropy = -383.46457429 energy(sigma->0) = -383.43132874 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3438634E-04 (-0.4059787E-06) number of electron 184.0000001 magnetization augmentation part 6.1415546 magnetization Broyden mixing: rms(total) = 0.37591E-03 rms(broyden)= 0.37570E-03 rms(prec ) = 0.40949E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6406 8.5464 5.7595 3.1911 2.5759 2.2108 1.4667 1.4667 1.1273 1.1273 1.3872 1.3872 0.3530 0.3530 0.3553 0.7639 0.7639 1.0541 1.0541 0.8210 0.8210 1.0154 1.0154 0.8228 0.8228 0.7523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14394.75242984 -Hartree energ DENC = -20752.24962823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29166149 PAW double counting = 18976.29167703 -18831.82976667 entropy T*S EENTRO = 0.04987131 eigenvalues EBANDS = -2132.96269072 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41474035 eV energy without entropy = -383.46461166 energy(sigma->0) = -383.43136412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.3766080E-04 (-0.1383487E-06) number of electron 184.0000001 magnetization augmentation part 6.1415519 magnetization Broyden mixing: rms(total) = 0.31528E-03 rms(broyden)= 0.31525E-03 rms(prec ) = 0.34932E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6648 8.6640 6.0486 3.5480 2.4698 2.4698 1.5462 1.5462 1.5966 1.1480 1.1480 1.1531 1.1531 1.1542 1.1542 0.3530 0.3530 0.3553 0.7644 0.7644 0.8222 0.8222 1.0320 0.8322 0.8322 0.7702 0.7833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14394.75242984 -Hartree energ DENC = -20752.25725306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29175563 PAW double counting = 18976.37606037 -18831.91420854 entropy T*S EENTRO = 0.04986941 eigenvalues EBANDS = -2132.95513726 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41477801 eV energy without entropy = -383.46464742 energy(sigma->0) = -383.43140114 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2343330E-04 (-0.1006821E-06) number of electron 184.0000001 magnetization augmentation part 6.1415403 magnetization Broyden mixing: rms(total) = 0.15315E-03 rms(broyden)= 0.15296E-03 rms(prec ) = 0.17566E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6760 8.6758 6.3162 3.7465 2.5052 2.5052 1.6969 1.6969 1.6993 1.1730 1.1730 1.2907 1.2907 0.3530 0.3530 0.3553 0.7646 0.7646 1.0673 1.0673 0.8228 0.8228 1.0020 0.8617 0.8617 0.8156 0.8156 0.7550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14394.75242984 -Hartree energ DENC = -20752.26398790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29183632 PAW double counting = 18976.43386258 -18831.97204516 entropy T*S EENTRO = 0.04987730 eigenvalues EBANDS = -2132.94848002 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41480144 eV energy without entropy = -383.46467874 energy(sigma->0) = -383.43142721 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1459604E-04 (-0.6273445E-07) number of electron 184.0000001 magnetization augmentation part 6.1415384 magnetization Broyden mixing: rms(total) = 0.63865E-04 rms(broyden)= 0.63242E-04 rms(prec ) = 0.71543E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6878 8.7396 6.5361 4.1442 2.6230 2.4295 2.0480 1.6455 1.6455 1.1411 1.1411 1.2411 1.2411 0.3530 0.3530 0.3553 0.7645 0.7645 1.1540 1.0079 1.0079 1.0335 1.0335 0.8233 0.8233 0.8699 0.7923 0.7923 0.7536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14394.75242984 -Hartree energ DENC = -20752.26691953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29180219 PAW double counting = 18976.47188725 -18832.01006819 entropy T*S EENTRO = 0.04988567 eigenvalues EBANDS = -2132.94553886 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41481604 eV energy without entropy = -383.46470170 energy(sigma->0) = -383.43144459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6888251E-05 (-0.2914525E-07) number of electron 184.0000001 magnetization augmentation part 6.1415384 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14394.75242984 -Hartree energ DENC = -20752.27078965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29185326 PAW double counting = 18976.46564585 -18832.00381937 entropy T*S EENTRO = 0.04988839 eigenvalues EBANDS = -2132.94173685 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41482292 eV energy without entropy = -383.46471131 energy(sigma->0) = -383.43145239 -------------------------------------------------------------------------------------------------------- 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 -57.5506 2 -57.3846 3 -57.9488 4 -57.6426 5 -57.5446 6 -58.0458 7 -93.0245 8 -93.4840 9 -93.0029 10 -92.7403 11 -92.7826 12 -93.1576 13 -93.5927 14 -93.1633 15 -92.8572 16 -92.8230 17 -79.3311 18 -79.6666 19 -80.4270 20 -80.2226 21 -79.5647 22 -79.8309 23 -80.5072 24 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0.031 -0.006 -3.090 1.339 -0.073 -0.157 0.034 -0.008 -0.017 0.004 0.097 -0.073 1.592 -0.001 -0.006 0.138 -0.003 0.006 0.197 -0.157 -0.001 1.589 0.003 -0.003 0.131 -0.002 -0.035 0.034 -0.006 0.003 1.607 0.006 -0.002 0.125 0.014 -0.008 0.138 -0.003 0.006 0.012 -0.000 0.001 0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.006 -0.002 0.125 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 4941.64193 4001.46791 5451.62972 630.75402 -457.72237 1307.11620 Hartree 6926.49536 6127.17488 7698.60152 543.15361 -389.77394 1273.15598 E(xc) -723.91424 -724.19302 -724.05799 0.22780 -0.30717 -0.11547 Local -13857.90270-12117.79198-15120.11018 -1168.48409 826.99226 -2583.92347 n-local -65.17484 -62.26610 -63.62982 -0.47439 0.20017 -2.02113 augment 10.88221 10.15824 10.00951 -0.29698 1.40702 0.00343 Kinetic 2746.32051 2741.96958 2723.34706 -4.09927 19.49952 6.12898 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -8.8890108 -10.7177452 -11.4474408 0.7807156 0.2954988 0.3445250 in kB -1.5824191 -1.9079698 -2.0378700 0.1389828 0.0526046 0.0613322 external PRESSURE = -1.8427530 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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-.277E-12 0.284E-13 -.163E-12 -.342E+02 0.559E+02 0.330E+02 -.564E-03 -.510E-03 0.867E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.32503 10.55629 4.77753 0.038035 -0.025928 0.012690 7.87864 7.94390 4.05907 -0.008931 -0.036031 0.014578 3.97538 9.12957 3.30595 -0.001467 -0.010790 -0.008950 19.52836 12.78041 7.40264 0.115265 0.050988 0.016437 16.69858 11.62753 7.54321 -0.269968 -0.133271 -0.161032 17.98610 15.51115 7.39681 -0.010497 -0.011440 -0.015773 7.93478 9.80608 4.15483 0.060620 -0.009807 -0.026768 4.92680 10.72109 3.56652 -0.028110 -0.064424 0.046347 10.67634 10.80765 5.30330 -0.078156 -0.082249 -0.069228 13.30011 9.48365 5.24780 0.213220 0.106841 0.219863 11.11128 8.45160 7.17117 -0.050120 -0.029993 -0.069081 18.35390 11.50456 6.72267 0.010213 -0.036698 -0.065099 19.42099 14.50505 6.72408 0.029826 0.067215 0.014533 19.21738 8.43421 6.64247 0.045453 0.032123 -0.000737 17.26241 6.41124 5.57426 0.017945 0.104001 0.021333 17.10625 7.31971 8.50305 0.023928 -0.047608 0.102066 8.30000 10.42876 2.66799 -0.015780 0.074982 -0.052796 9.13274 10.23000 5.21269 -0.054253 0.023006 0.016936 5.65417 11.24512 2.15306 -0.070401 0.073763 -0.096918 3.86664 11.93061 3.99372 -0.156232 0.073423 0.036435 18.17170 11.66984 5.07866 0.057069 -0.002189 0.174488 18.93375 9.99956 7.05846 0.030577 -0.004032 -0.020410 19.31712 14.27402 5.06728 -0.037478 -0.004423 0.036342 20.83769 15.34757 6.96115 0.041923 -0.084800 -0.141243 11.70306 9.53752 5.92439 -0.072785 -0.087771 -0.008417 10.23069 9.20419 8.45043 0.100523 0.023775 0.037280 13.84382 11.12949 5.25002 0.644624 0.088002 -0.224823 17.84698 7.39995 6.90955 0.021626 -0.026335 -0.140735 18.16485 7.69759 9.80843 0.037234 0.110984 0.014291 18.30506 5.15563 5.00704 -0.040281 -0.051966 0.113094 5.97620 9.98415 5.65384 -0.007852 0.017406 0.026692 6.56876 11.57242 5.13592 -0.019318 -0.007789 0.004774 7.55188 10.87747 2.21797 0.048061 -0.069090 0.058270 7.71990 7.47512 5.04012 -0.018446 0.003185 0.056121 8.82785 7.55707 3.65966 0.017033 0.014610 -0.024829 7.07566 7.60980 3.38549 -0.015417 -0.017942 -0.023292 3.18155 9.26180 2.55423 0.000305 -0.017997 0.006235 3.50513 8.78186 4.24055 0.014230 0.012990 -0.030497 4.64079 8.32719 2.95294 -0.012547 -0.003525 -0.000718 5.09229 11.70885 1.50924 0.056272 -0.042502 0.056640 3.00971 11.67931 4.37473 0.095158 0.011279 -0.046753 11.17333 11.20402 3.96372 -0.011777 0.027098 -0.093187 10.64842 11.97688 6.22080 -0.015200 0.060624 0.068264 14.07714 8.49517 6.07211 -0.023111 0.041928 -0.065887 13.39546 9.09365 3.82006 -0.107663 -0.150856 -0.173242 10.17191 7.46800 6.55978 -0.007941 -0.022819 0.033391 12.30388 7.76765 7.74665 -0.021854 0.022305 0.017065 9.28587 9.53642 8.27813 -0.071057 -0.000997 -0.025244 10.70681 9.82321 9.10435 -0.002439 -0.026344 -0.011072 14.67771 11.35518 4.68673 -0.376584 -0.101651 0.074851 13.97150 11.56576 6.15872 -0.058513 0.104109 0.220978 19.37812 12.79643 8.49514 0.082492 0.043811 0.021420 20.55258 12.42075 7.21872 0.127026 0.033052 0.023219 18.58243 12.48491 4.71817 -0.050263 -0.023296 0.039114 16.66758 11.46303 8.63053 0.152048 0.037833 -0.064674 16.14279 10.80511 7.06810 -0.360744 0.044621 0.086128 16.20032 12.58101 7.30462 -0.034115 -0.087790 0.034172 17.96208 16.52118 6.95583 0.015801 -0.037498 0.014206 18.04836 15.62283 8.49240 0.025583 -0.004862 -0.050323 17.01929 15.03358 7.17549 0.019161 -0.012355 -0.013782 19.52910 15.02870 4.49601 0.007512 0.014769 -0.012368 20.85213 16.03422 7.63890 -0.002900 0.150682 0.143650 19.55644 8.33942 5.18849 0.006123 -0.026801 0.012788 20.39416 8.02688 7.46615 -0.031515 -0.039721 -0.026881 16.00948 5.77526 6.06417 -0.031372 -0.018016 0.030767 17.01323 7.26691 4.37937 0.016185 0.012592 0.023097 15.98346 8.29881 8.61189 0.008881 -0.015059 -0.016186 16.60359 5.92266 8.67568 0.013060 0.045523 -0.005479 18.36008 8.67529 10.02396 -0.027223 -0.121477 -0.016326 18.98055 7.12222 10.00985 -0.045297 0.018474 -0.026518 19.03988 5.37301 4.34097 0.063113 0.010698 -0.051639 18.58232 4.38933 5.61868 -0.008512 0.041453 -0.047652 ----------------------------------------------------------------------------------- total drift: 0.020178 -0.024539 0.026850 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4148229241 eV energy without entropy= -383.4647113116 energy(sigma->0) = -383.43145239 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.495 0.013 2.180 2 0.672 1.507 0.017 2.196 3 0.672 1.504 0.017 2.192 4 0.673 1.502 0.013 2.188 5 0.673 1.511 0.017 2.201 6 0.671 1.501 0.017 2.189 7 0.667 0.961 0.335 1.963 8 0.673 0.962 0.321 1.955 9 0.679 0.964 0.268 1.911 10 0.681 0.989 0.239 1.909 11 0.679 0.981 0.235 1.895 12 0.667 0.969 0.339 1.975 13 0.672 0.959 0.318 1.949 14 0.673 0.964 0.274 1.911 15 0.679 0.979 0.234 1.892 16 0.679 0.978 0.236 1.894 17 1.243 2.950 0.010 4.204 18 1.236 2.971 0.005 4.212 19 1.242 2.952 0.010 4.204 20 1.244 2.945 0.010 4.200 21 1.244 2.945 0.010 4.199 22 1.234 2.978 0.005 4.216 23 1.242 2.952 0.010 4.204 24 1.245 2.948 0.011 4.203 25 0.974 2.199 0.006 3.179 26 0.964 2.233 0.014 3.211 27 0.973 2.215 0.015 3.203 28 0.975 2.192 0.006 3.173 29 0.962 2.237 0.014 3.212 30 0.964 2.233 0.014 3.211 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 0.163 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.154 0.006 0.000 0.160 42 0.152 0.001 0.000 0.153 43 0.153 0.001 0.000 0.153 44 0.151 0.001 0.000 0.151 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 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.158 0.004 0.000 0.162 51 0.162 0.004 0.000 0.167 52 0.159 0.002 0.000 0.162 53 0.159 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.161 0.002 0.000 0.163 56 0.161 0.002 0.000 0.164 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.156 0.006 0.000 0.163 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 0.153 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.152 69 0.160 0.004 0.000 0.164 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.166 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.11 55.79 3.04 91.94 total amount of memory used by VASP MPI-rank0 563012. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7980. 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): 692.372 User time (sec): 612.048 System time (sec): 80.325 Elapsed time (sec): 694.924 Maximum memory used (kb): 1305396. Average memory used (kb): N/A Minor page faults: 364632 Major page faults: 0 Voluntary context switches: 12608