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 06:15:10 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 0.235 0.525 0.356- 31 1.10 32 1.11 8 1.82 7 1.83 2 0.288 0.392 0.315- 34 1.09 36 1.10 35 1.10 7 1.88 3 0.158 0.453 0.261- 39 1.10 37 1.10 38 1.11 8 1.86 4 0.685 0.662 0.453- 53 1.14 12 1.50 5 0.661 0.622 0.705- 6 0.576 0.777 0.453- 60 1.11 59 1.11 58 1.13 13 2.01 7 0.286 0.486 0.315- 18 1.67 17 1.67 1 1.83 2 1.88 8 0.189 0.533 0.277- 20 1.63 19 1.65 1 1.82 3 1.86 9 0.374 0.537 0.385- 42 1.37 43 1.56 18 1.66 25 1.91 10 0.403 0.428 0.246- 11 0.388 0.409 0.529- 46 1.54 47 1.57 26 1.76 25 1.81 12 0.655 0.606 0.476- 52 1.10 4 1.50 13 0.632 0.739 0.401- 24 1.69 23 1.71 6 2.01 14 0.621 0.421 0.410- 64 1.43 63 1.62 22 1.73 28 1.83 15 0.552 0.325 0.335- 65 1.49 66 1.51 28 1.56 30 1.84 16 0.549 0.369 0.539- 29 1.49 67 1.56 68 1.58 28 2.02 17 0.299 0.504 0.210- 33 1.04 7 1.67 18 0.319 0.522 0.391- 9 1.66 7 1.67 19 0.213 0.567 0.189- 40 1.03 8 1.65 20 0.153 0.587 0.316- 41 1.00 8 1.63 21 0.550 0.606 0.383- 22 0.635 0.504 0.428- 14 1.73 23 0.619 0.719 0.293- 61 0.96 13 1.71 24 0.674 0.796 0.411- 62 0.99 13 1.69 25 0.385 0.447 0.420- 11 1.81 9 1.91 26 0.361 0.451 0.617- 48 1.00 49 1.02 11 1.76 27 0.275 0.611 0.029- 28 0.570 0.371 0.411- 15 1.56 14 1.83 16 2.02 29 0.586 0.387 0.599- 69 1.06 70 1.10 16 1.49 30 0.582 0.254 0.281- 72 0.99 71 1.01 15 1.84 31 0.225 0.496 0.415- 1 1.10 32 0.247 0.575 0.380- 1 1.11 33 0.278 0.540 0.183- 17 1.04 34 0.282 0.366 0.378- 2 1.09 35 0.320 0.371 0.289- 2 1.10 36 0.262 0.377 0.269- 2 1.10 37 0.132 0.460 0.211- 3 1.10 38 0.142 0.437 0.324- 3 1.11 39 0.180 0.411 0.239- 3 1.10 40 0.192 0.584 0.141- 19 1.03 41 0.124 0.572 0.339- 20 1.00 42 0.388 0.552 0.300- 9 1.37 43 0.384 0.591 0.456- 9 1.56 44 0.493 0.499 0.383- 45 0.447 0.337 0.203- 46 0.358 0.353 0.490- 11 1.54 47 0.436 0.383 0.554- 11 1.57 48 0.333 0.474 0.596- 26 1.00 49 0.378 0.488 0.650- 26 1.02 50 0.433 0.521 0.281- 51 0.185 0.630 0.111- 52 0.640 0.647 0.514- 12 1.10 53 0.723 0.667 0.458- 4 1.14 54 0.576 0.615 0.288- 55 0.641 0.667 0.790- 56 0.763 0.443 0.723- 57 0.568 0.574 0.542- 58 0.574 0.828 0.421- 6 1.13 59 0.577 0.787 0.526- 6 1.11 60 0.542 0.758 0.438- 6 1.11 61 0.624 0.754 0.251- 23 0.96 62 0.671 0.817 0.470- 24 0.99 63 0.626 0.420 0.302- 14 1.62 64 0.659 0.402 0.461- 14 1.43 65 0.510 0.293 0.366- 15 1.49 66 0.543 0.369 0.255- 15 1.51 67 0.512 0.419 0.567- 16 1.56 68 0.529 0.296 0.541- 16 1.58 69 0.585 0.434 0.633- 29 1.06 70 0.613 0.360 0.634- 29 1.10 71 0.607 0.272 0.244- 30 1.01 72 0.591 0.219 0.322- 30 0.99 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) 0.234645550 0.525126900 0.356496390 0.288324470 0.392170050 0.314770390 0.158476180 0.452809020 0.260930590 0.685029750 0.662456660 0.452854100 0.661168110 0.621597890 0.705210200 0.576050600 0.777393570 0.452745540 0.286040080 0.486057420 0.315495720 0.189041070 0.532933370 0.277126380 0.373624310 0.537186020 0.384627400 0.403129080 0.427959770 0.246094480 0.387828410 0.408722480 0.528605770 0.654682270 0.605750280 0.475988600 0.632443340 0.739421770 0.400866960 0.620975320 0.420764100 0.409770630 0.552424930 0.324539780 0.334921070 0.548768040 0.368908420 0.538973030 0.299258670 0.504257490 0.209890030 0.319318960 0.521593290 0.390762890 0.213257960 0.566620560 0.188917370 0.153488100 0.587106560 0.316084150 0.550302990 0.605755130 0.383146520 0.634973620 0.503698650 0.427837490 0.618833460 0.719010180 0.293209070 0.674036800 0.796025840 0.410666620 0.385013020 0.446730430 0.419554110 0.361452770 0.451413070 0.616716560 0.275260020 0.611359890 0.029240130 0.569630090 0.371247000 0.411056740 0.586426710 0.387485820 0.599226470 0.581552640 0.254334950 0.280928090 0.224899560 0.495547220 0.415231370 0.246758550 0.574551740 0.379761490 0.277705730 0.539709950 0.182785890 0.282429480 0.365860270 0.377571750 0.319697480 0.370950550 0.288913680 0.261600840 0.376744630 0.268988230 0.131864160 0.460266510 0.211002170 0.142258350 0.437483810 0.324412500 0.179659360 0.410699020 0.239381000 0.191829770 0.583995200 0.140757370 0.124008390 0.572026170 0.339145300 0.387731080 0.552232080 0.300316960 0.384120270 0.591483410 0.456230160 0.492653050 0.498641710 0.383487620 0.447215290 0.337384430 0.202648520 0.358016830 0.352867540 0.490221110 0.435628080 0.383221360 0.554472460 0.333394340 0.473892340 0.595712650 0.378094980 0.488445450 0.649760260 0.432970950 0.520963840 0.280729810 0.184876280 0.629908760 0.111298370 0.639800550 0.647015600 0.513735940 0.722946780 0.666644320 0.458471760 0.576426300 0.615124920 0.287570440 0.640853160 0.666711050 0.789811460 0.763179010 0.442846640 0.722957830 0.568260520 0.573654740 0.541973690 0.574396050 0.828468370 0.421126630 0.576730710 0.786752400 0.525961980 0.542076380 0.757953150 0.437982680 0.624004040 0.753766950 0.250550780 0.671165370 0.817211290 0.469714740 0.626191770 0.420048840 0.302081380 0.659389700 0.402417000 0.460522350 0.510125810 0.292956890 0.366201240 0.542526310 0.368659650 0.255499540 0.511513440 0.419229010 0.566669500 0.528560940 0.295723460 0.540732750 0.585064760 0.434089110 0.632595790 0.612897440 0.359790970 0.633596220 0.607323670 0.271922340 0.244174640 0.591374820 0.219003590 0.322333950 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) 0.23464555 0.52512690 0.35649639 0.28832447 0.39217005 0.31477039 0.15847618 0.45280902 0.26093059 0.68502975 0.66245666 0.45285410 0.66116811 0.62159789 0.70521020 0.57605060 0.77739357 0.45274554 0.28604008 0.48605742 0.31549572 0.18904107 0.53293337 0.27712638 0.37362431 0.53718602 0.38462740 0.40312908 0.42795977 0.24609448 0.38782841 0.40872248 0.52860577 0.65468227 0.60575028 0.47598860 0.63244334 0.73942177 0.40086696 0.62097532 0.42076410 0.40977063 0.55242493 0.32453978 0.33492107 0.54876804 0.36890842 0.53897303 0.29925867 0.50425749 0.20989003 0.31931896 0.52159329 0.39076289 0.21325796 0.56662056 0.18891737 0.15348810 0.58710656 0.31608415 0.55030299 0.60575513 0.38314652 0.63497362 0.50369865 0.42783749 0.61883346 0.71901018 0.29320907 0.67403680 0.79602584 0.41066662 0.38501302 0.44673043 0.41955411 0.36145277 0.45141307 0.61671656 0.27526002 0.61135989 0.02924013 0.56963009 0.37124700 0.41105674 0.58642671 0.38748582 0.59922647 0.58155264 0.25433495 0.28092809 0.22489956 0.49554722 0.41523137 0.24675855 0.57455174 0.37976149 0.27770573 0.53970995 0.18278589 0.28242948 0.36586027 0.37757175 0.31969748 0.37095055 0.28891368 0.26160084 0.37674463 0.26898823 0.13186416 0.46026651 0.21100217 0.14225835 0.43748381 0.32441250 0.17965936 0.41069902 0.23938100 0.19182977 0.58399520 0.14075737 0.12400839 0.57202617 0.33914530 0.38773108 0.55223208 0.30031696 0.38412027 0.59148341 0.45623016 0.49265305 0.49864171 0.38348762 0.44721529 0.33738443 0.20264852 0.35801683 0.35286754 0.49022111 0.43562808 0.38322136 0.55447246 0.33339434 0.47389234 0.59571265 0.37809498 0.48844545 0.64976026 0.43297095 0.52096384 0.28072981 0.18487628 0.62990876 0.11129837 0.63980055 0.64701560 0.51373594 0.72294678 0.66664432 0.45847176 0.57642630 0.61512492 0.28757044 0.64085316 0.66671105 0.78981146 0.76317901 0.44284664 0.72295783 0.56826052 0.57365474 0.54197369 0.57439605 0.82846837 0.42112663 0.57673071 0.78675240 0.52596198 0.54207638 0.75795315 0.43798268 0.62400404 0.75376695 0.25055078 0.67116537 0.81721129 0.46971474 0.62619177 0.42004884 0.30208138 0.65938970 0.40241700 0.46052235 0.51012581 0.29295689 0.36620124 0.54252631 0.36865965 0.25549954 0.51151344 0.41922901 0.56666950 0.52856094 0.29572346 0.54073275 0.58506476 0.43408911 0.63259579 0.61289744 0.35979097 0.63359622 0.60732367 0.27192234 0.24417464 0.59137482 0.21900359 0.32233395 position of ions in cartesian coordinates (Angst): 7.03936650 10.50253800 5.34744585 8.64973410 7.84340100 4.72155585 4.75428540 9.05618040 3.91395885 20.55089250 13.24913320 6.79281150 19.83504330 12.43195780 10.57815300 17.28151800 15.54787140 6.79118310 8.58120240 9.72114840 4.73243580 5.67123210 10.65866740 4.15689570 11.20872930 10.74372040 5.76941100 12.09387240 8.55919540 3.69141720 11.63485230 8.17444960 7.92908655 19.64046810 12.11500560 7.13982900 18.97330020 14.78843540 6.01300440 18.62925960 8.41528200 6.14655945 16.57274790 6.49079560 5.02381605 16.46304120 7.37816840 8.08459545 8.97776010 10.08514980 3.14835045 9.57956880 10.43186580 5.86144335 6.39773880 11.33241120 2.83376055 4.60464300 11.74213120 4.74126225 16.50908970 12.11510260 5.74719780 19.04920860 10.07397300 6.41756235 18.56500380 14.38020360 4.39813605 20.22110400 15.92051680 6.15999930 11.55039060 8.93460860 6.29331165 10.84358310 9.02826140 9.25074840 8.25780060 12.22719780 0.43860195 17.08890270 7.42494000 6.16585110 17.59280130 7.74971640 8.98839705 17.44657920 5.08669900 4.21392135 6.74698680 9.91094440 6.22847055 7.40275650 11.49103480 5.69642235 8.33117190 10.79419900 2.74178835 8.47288440 7.31720540 5.66357625 9.59092440 7.41901100 4.33370520 7.84802520 7.53489260 4.03482345 3.95592480 9.20533020 3.16503255 4.26775050 8.74967620 4.86618750 5.38978080 8.21398040 3.59071500 5.75489310 11.67990400 2.11136055 3.72025170 11.44052340 5.08717950 11.63193240 11.04464160 4.50475440 11.52360810 11.82966820 6.84345240 14.77959150 9.97283420 5.75231430 13.41645870 6.74768860 3.03972780 10.74050490 7.05735080 7.35331665 13.06884240 7.66442720 8.31708690 10.00183020 9.47784680 8.93568975 11.34284940 9.76890900 9.74640390 12.98912850 10.41927680 4.21094715 5.54628840 12.59817520 1.66947555 19.19401650 12.94031200 7.70603910 21.68840340 13.33288640 6.87707640 17.29278900 12.30249840 4.31355660 19.22559480 13.33422100 11.84717190 22.89537030 8.85693280 10.84436745 17.04781560 11.47309480 8.12960535 17.23188150 16.56936740 6.31689945 17.30192130 15.73504800 7.88942970 16.26229140 15.15906300 6.56974020 18.72012120 15.07533900 3.75826170 20.13496110 16.34422580 7.04572110 18.78575310 8.40097680 4.53122070 19.78169100 8.04834000 6.90783525 15.30377430 5.85913780 5.49301860 16.27578930 7.37319300 3.83249310 15.34540320 8.38458020 8.50004250 15.85682820 5.91446920 8.11099125 17.55194280 8.68178220 9.48893685 18.38692320 7.19581940 9.50394330 18.21971010 5.43844680 3.66261960 17.74124460 4.38007180 4.83500925 -------------------------------------------------------------------------------------------------------- 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 563025. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7993. 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 2401 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 : 312 total energy-change (2. order) : 0.1471809E+04 (-0.4215248E+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 = 12983.59295519 -Hartree energ DENC = -18640.09869427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 411.35468014 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.05087147 eigenvalues EBANDS = -928.83920790 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1471.80881388 eV energy without entropy = 1471.85968535 energy(sigma->0) = 1471.82577104 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 408 total energy-change (2. order) :-0.1192352E+04 (-0.1121763E+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 = 12983.59295519 -Hartree energ DENC = -18640.09869427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 411.35468014 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01976157 eigenvalues EBANDS = -2121.26152621 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 279.45712861 eV energy without entropy = 279.43736704 energy(sigma->0) = 279.45054142 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) :-0.5828384E+03 (-0.5726942E+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 = 12983.59295519 -Hartree energ DENC = -18640.09869427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 411.35468014 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05716759 eigenvalues EBANDS = -2704.13731343 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -303.38125259 eV energy without entropy = -303.43842018 energy(sigma->0) = -303.40030845 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6794573E+02 (-0.6655851E+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 = 12983.59295519 -Hartree energ DENC = -18640.09869427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 411.35468014 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.10423306 eigenvalues EBANDS = -2771.92164057 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.32698038 eV energy without entropy = -371.22274732 energy(sigma->0) = -371.29223602 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1737094E+01 (-0.1726843E+01) number of electron 184.0000188 magnetization augmentation part 7.7543156 magnetization Broyden mixing: rms(total) = 0.43375E+01 rms(broyden)= 0.43348E+01 rms(prec ) = 0.45641E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12983.59295519 -Hartree energ DENC = -18640.09869427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 411.35468014 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.10846118 eigenvalues EBANDS = -2773.65450622 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.06407415 eV energy without entropy = -372.95561297 energy(sigma->0) = -373.02792043 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.1343919E+02 (-0.3794109E+02) number of electron 184.0000137 magnetization augmentation part 4.5758969 magnetization Broyden mixing: rms(total) = 0.42069E+01 rms(broyden)= 0.42037E+01 rms(prec ) = 0.45690E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5243 0.5243 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12983.59295519 -Hartree energ DENC = -19078.22754600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 435.73191765 PAW double counting = 9469.57896296 -9323.62595210 entropy T*S EENTRO = -0.03683637 eigenvalues EBANDS = -2341.88008811 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -359.62488119 eV energy without entropy = -359.58804482 energy(sigma->0) = -359.61260240 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2238133E+02 (-0.2250520E+02) number of electron 184.0000170 magnetization augmentation part 5.7348866 magnetization Broyden mixing: rms(total) = 0.28162E+01 rms(broyden)= 0.28122E+01 rms(prec ) = 0.30314E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6013 0.8656 0.3369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12983.59295519 -Hartree energ DENC = -19052.18635668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 435.26804260 PAW double counting = 10987.03824854 -10840.64171513 entropy T*S EENTRO = -0.08667586 eigenvalues EBANDS = -2345.46975384 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -337.24354958 eV energy without entropy = -337.15687372 energy(sigma->0) = -337.21465762 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.4057833E+00 (-0.3807709E+01) number of electron 184.0000160 magnetization augmentation part 5.4119280 magnetization Broyden mixing: rms(total) = 0.24974E+01 rms(broyden)= 0.24947E+01 rms(prec ) = 0.27641E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5707 1.0350 0.3859 0.2912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12983.59295519 -Hartree energ DENC = -19081.48669852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 438.52006237 PAW double counting = 12657.94116478 -12511.77764654 entropy T*S EENTRO = 0.01721375 eigenvalues EBANDS = -2318.88652291 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -336.83776627 eV energy without entropy = -336.85498002 energy(sigma->0) = -336.84350418 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1022008E+02 (-0.3425850E+01) number of electron 184.0000133 magnetization augmentation part 5.6829234 magnetization Broyden mixing: rms(total) = 0.20600E+01 rms(broyden)= 0.20583E+01 rms(prec ) = 0.23258E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6058 1.3544 0.4336 0.4336 0.2017 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12983.59295519 -Hartree energ DENC = -19126.49852486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 439.94365795 PAW double counting = 13562.25660315 -13416.25827481 entropy T*S EENTRO = -0.00662980 eigenvalues EBANDS = -2264.88917375 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -326.61768132 eV energy without entropy = -326.61105152 energy(sigma->0) = -326.61547139 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2932977E+01 (-0.4767918E+01) number of electron 184.0000166 magnetization augmentation part 5.2505991 magnetization Broyden mixing: rms(total) = 0.23444E+01 rms(broyden)= 0.23419E+01 rms(prec ) = 0.26869E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5862 1.4740 0.6120 0.3425 0.3425 0.1597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12983.59295519 -Hartree energ DENC = -19176.77087926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 442.23708742 PAW double counting = 14767.51237105 -14621.65468673 entropy T*S EENTRO = -0.06617834 eigenvalues EBANDS = -2219.64303301 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -329.55065808 eV energy without entropy = -329.48447974 energy(sigma->0) = -329.52859863 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.5900793E+01 (-0.2260353E+01) number of electron 184.0000163 magnetization augmentation part 5.1099513 magnetization Broyden mixing: rms(total) = 0.13730E+01 rms(broyden)= 0.13712E+01 rms(prec ) = 0.15333E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6294 1.6993 0.9639 0.3306 0.3306 0.2746 0.1776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12983.59295519 -Hartree energ DENC = -19198.21355164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 443.53713305 PAW double counting = 15312.33537891 -15166.59740299 entropy T*S EENTRO = -0.12905431 eigenvalues EBANDS = -2193.41702849 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -323.64986468 eV energy without entropy = -323.52081037 energy(sigma->0) = -323.60684657 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5651396E+00 (-0.2360476E+01) number of electron 184.0000122 magnetization augmentation part 5.2040052 magnetization Broyden mixing: rms(total) = 0.23118E+01 rms(broyden)= 0.23070E+01 rms(prec ) = 0.25471E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6467 1.9337 1.1392 0.4307 0.4307 0.2505 0.1710 0.1710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12983.59295519 -Hartree energ DENC = -19216.94263036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 444.47755520 PAW double counting = 15948.30172556 -15802.51500174 entropy T*S EENTRO = -0.06982521 eigenvalues EBANDS = -2176.30148855 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -324.21500431 eV energy without entropy = -324.14517910 energy(sigma->0) = -324.19172924 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1366779E+01 (-0.2076182E+01) number of electron 184.0000152 magnetization augmentation part 5.5206151 magnetization Broyden mixing: rms(total) = 0.15313E+01 rms(broyden)= 0.15281E+01 rms(prec ) = 0.17485E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6374 2.0204 1.1522 0.4798 0.4404 0.4404 0.2100 0.1781 0.1781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12983.59295519 -Hartree energ DENC = -19229.73657383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 445.06348951 PAW double counting = 16294.92598706 -16149.08133243 entropy T*S EENTRO = -0.09814604 eigenvalues EBANDS = -2162.75631059 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -322.84822554 eV energy without entropy = -322.75007950 energy(sigma->0) = -322.81551019 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1040634E+01 (-0.4293172E+00) number of electron 184.0000154 magnetization augmentation part 5.2470597 magnetization Broyden mixing: rms(total) = 0.12901E+01 rms(broyden)= 0.12871E+01 rms(prec ) = 0.14453E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6079 2.0841 1.1352 0.6772 0.4070 0.4070 0.2673 0.1646 0.1646 0.1639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12983.59295519 -Hartree energ DENC = -19236.59686067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 445.39300130 PAW double counting = 16428.45417057 -16282.60064788 entropy T*S EENTRO = 0.00444646 eigenvalues EBANDS = -2155.29636231 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -321.80759174 eV energy without entropy = -321.81203820 energy(sigma->0) = -321.80907389 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3508491E+00 (-0.5461948E-01) number of electron 184.0000150 magnetization augmentation part 5.3588667 magnetization Broyden mixing: rms(total) = 0.98453E+00 rms(broyden)= 0.98399E+00 rms(prec ) = 0.11064E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5800 2.1564 1.1220 0.7749 0.3901 0.3901 0.3018 0.1705 0.1705 0.1619 0.1619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12983.59295519 -Hartree energ DENC = -19241.34254782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 445.57208272 PAW double counting = 16491.65758411 -16345.78602251 entropy T*S EENTRO = -0.19840763 eigenvalues EBANDS = -2150.19409230 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -321.45674264 eV energy without entropy = -321.25833501 energy(sigma->0) = -321.39060676 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2224786E+00 (-0.2918462E+00) number of electron 184.0000157 magnetization augmentation part 5.4048943 magnetization Broyden mixing: rms(total) = 0.68794E+00 rms(broyden)= 0.68632E+00 rms(prec ) = 0.77833E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5333 2.1584 1.0958 0.7971 0.3895 0.3895 0.2986 0.1697 0.1697 0.1740 0.1740 0.0502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12983.59295519 -Hartree energ DENC = -19249.99533976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 445.78930304 PAW double counting = 16569.14824138 -16423.28276737 entropy T*S EENTRO = -0.05543022 eigenvalues EBANDS = -2141.67293189 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -321.23426404 eV energy without entropy = -321.17883381 energy(sigma->0) = -321.21578730 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.9887768E-01 (-0.4800639E-02) number of electron 184.0000156 magnetization augmentation part 5.3475320 magnetization Broyden mixing: rms(total) = 0.49771E+00 rms(broyden)= 0.49761E+00 rms(prec ) = 0.56247E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5690 2.1405 1.2619 0.6603 0.6603 0.4451 0.4451 0.3006 0.3006 0.1695 0.1695 0.1505 0.1242 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12983.59295519 -Hartree energ DENC = -19251.90465162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 445.84413397 PAW double counting = 16579.65238824 -16433.78863251 entropy T*S EENTRO = -0.12540741 eigenvalues EBANDS = -2139.64787782 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -321.13538636 eV energy without entropy = -321.00997895 energy(sigma->0) = -321.09358389 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.4038350E+00 (-0.4227242E-01) number of electron 184.0000146 magnetization augmentation part 5.5611118 magnetization Broyden mixing: rms(total) = 0.13278E+01 rms(broyden)= 0.13271E+01 rms(prec ) = 0.15102E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5658 2.1740 1.4019 0.7362 0.5526 0.5526 0.4575 0.4575 0.2840 0.1715 0.1715 0.1644 0.1158 0.1158 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12983.59295519 -Hartree energ DENC = -19254.75253617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 445.88616296 PAW double counting = 16566.40530307 -16420.49417193 entropy T*S EENTRO = 0.05424329 eigenvalues EBANDS = -2137.47288341 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -321.53922140 eV energy without entropy = -321.59346469 energy(sigma->0) = -321.55730250 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.5261536E+00 (-0.1571631E-01) number of electron 184.0000150 magnetization augmentation part 5.4260459 magnetization Broyden mixing: rms(total) = 0.65788E+00 rms(broyden)= 0.65749E+00 rms(prec ) = 0.74395E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5883 2.1003 1.6694 0.8446 0.8446 0.4998 0.4998 0.3897 0.3897 0.2330 0.1691 0.1691 0.1448 0.1412 0.1412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12983.59295519 -Hartree energ DENC = -19262.60067589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 446.04776655 PAW double counting = 16590.53919790 -16444.61241549 entropy T*S EENTRO = -0.14992653 eigenvalues EBANDS = -2129.07167517 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -321.01306784 eV energy without entropy = -320.86314131 energy(sigma->0) = -320.96309233 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.5544131E-02 (-0.3680062E-01) number of electron 184.0000146 magnetization augmentation part 5.3837598 magnetization Broyden mixing: rms(total) = 0.39826E+00 rms(broyden)= 0.39686E+00 rms(prec ) = 0.44905E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6057 2.0131 2.0131 0.8398 0.8398 0.8455 0.4147 0.4147 0.3535 0.3535 0.2406 0.1701 0.1701 0.1514 0.1328 0.1328 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12983.59295519 -Hartree energ DENC = -19267.79087517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 446.08713078 PAW double counting = 16577.88845544 -16431.93580992 entropy T*S EENTRO = -0.18222793 eigenvalues EBANDS = -2123.90885770 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -321.00752371 eV energy without entropy = -320.82529578 energy(sigma->0) = -320.94678106 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.3115736E-02 (-0.4558172E-01) number of electron 184.0000148 magnetization augmentation part 5.2713682 magnetization Broyden mixing: rms(total) = 0.23572E+00 rms(broyden)= 0.23440E+00 rms(prec ) = 0.25767E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5939 2.0567 2.0567 0.9288 0.9288 0.5713 0.5713 0.4074 0.4074 0.3591 0.2475 0.2100 0.1699 0.1699 0.1507 0.1331 0.1331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12983.59295519 -Hartree energ DENC = -19275.24365067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 446.17584585 PAW double counting = 16581.12894962 -16435.16785375 entropy T*S EENTRO = -0.19261611 eigenvalues EBANDS = -2116.53974370 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -321.00440797 eV energy without entropy = -320.81179186 energy(sigma->0) = -320.94020260 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.5096224E-02 (-0.3115359E-02) number of electron 184.0000149 magnetization augmentation part 5.2915822 magnetization Broyden mixing: rms(total) = 0.11560E+00 rms(broyden)= 0.11546E+00 rms(prec ) = 0.12695E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6632 2.3906 2.3906 1.0815 1.0815 0.7796 0.7796 0.4106 0.4106 0.3752 0.3752 0.2267 0.2144 0.1698 0.1698 0.1522 0.1326 0.1326 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12983.59295519 -Hartree energ DENC = -19276.51163473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 446.18717571 PAW double counting = 16574.07009974 -16428.10103303 entropy T*S EENTRO = -0.20546628 eigenvalues EBANDS = -2115.27311393 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -320.99931175 eV energy without entropy = -320.79384546 energy(sigma->0) = -320.93082299 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.9048989E-02 (-0.2352896E-02) number of electron 184.0000151 magnetization augmentation part 5.3188784 magnetization Broyden mixing: rms(total) = 0.10209E+00 rms(broyden)= 0.10152E+00 rms(prec ) = 0.11377E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6515 2.1994 2.1994 1.1220 0.9655 0.9655 0.7136 0.7136 0.4556 0.4103 0.4103 0.3632 0.2346 0.2182 0.1699 0.1699 0.1515 0.1328 0.1328 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12983.59295519 -Hartree energ DENC = -19283.34345081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 446.27047216 PAW double counting = 16547.02045393 -16401.02564134 entropy T*S EENTRO = -0.22543781 eigenvalues EBANDS = -2108.53941766 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -321.00836074 eV energy without entropy = -320.78292292 energy(sigma->0) = -320.93321480 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1918108E-01 (-0.5299206E-02) number of electron 184.0000149 magnetization augmentation part 5.2917720 magnetization Broyden mixing: rms(total) = 0.33587E+00 rms(broyden)= 0.33543E+00 rms(prec ) = 0.38023E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6490 2.1658 2.1658 1.3291 1.0812 1.0812 0.6004 0.6004 0.5494 0.4046 0.4046 0.3713 0.3713 0.2402 0.2083 0.1699 0.1699 0.1515 0.1328 0.1328 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12983.59295519 -Hartree energ DENC = -19285.23965637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 446.33088894 PAW double counting = 16557.66510431 -16411.67614494 entropy T*S EENTRO = -0.22576689 eigenvalues EBANDS = -2106.71662766 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -321.02754181 eV energy without entropy = -320.80177492 energy(sigma->0) = -320.95228618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) : 0.1762587E-01 (-0.1046775E-01) number of electron 184.0000150 magnetization augmentation part 5.3186353 magnetization Broyden mixing: rms(total) = 0.11819E+00 rms(broyden)= 0.11740E+00 rms(prec ) = 0.13413E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6849 2.5219 2.5219 1.1720 1.1720 0.9147 0.9147 0.6647 0.6647 0.4102 0.4102 0.3862 0.3862 0.3525 0.2390 0.2103 0.1699 0.1699 0.1515 0.1328 0.1328 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12983.59295519 -Hartree energ DENC = -19287.49892645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 446.36985341 PAW double counting = 16557.21111234 -16411.22175831 entropy T*S EENTRO = -0.19944440 eigenvalues EBANDS = -2104.50541332 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -321.00991594 eV energy without entropy = -320.81047154 energy(sigma->0) = -320.94343448 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1422581E-01 (-0.2567019E-02) number of electron 184.0000151 magnetization augmentation part 5.2898846 magnetization Broyden mixing: rms(total) = 0.11433E+00 rms(broyden)= 0.11390E+00 rms(prec ) = 0.12948E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6948 2.6783 2.6783 1.1781 1.1781 1.0780 1.0780 0.6432 0.6432 0.4084 0.4084 0.3617 0.3617 0.3441 0.3441 0.2399 0.2103 0.1699 0.1699 0.1515 0.1328 0.1328 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12983.59295519 -Hartree energ DENC = -19292.26879044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 446.41158229 PAW double counting = 16549.12550108 -16403.12783150 entropy T*S EENTRO = -0.20460538 eigenvalues EBANDS = -2099.79465860 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -321.02414176 eV energy without entropy = -320.81953638 energy(sigma->0) = -320.95593996 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6516152E-02 (-0.7319111E-03) number of electron 184.0000150 magnetization augmentation part 5.3103803 magnetization Broyden mixing: rms(total) = 0.18368E+00 rms(broyden)= 0.18351E+00 rms(prec ) = 0.20746E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7058 3.0436 2.5048 1.2573 1.2573 1.0263 1.0263 0.6369 0.6369 0.6144 0.4133 0.4133 0.4138 0.4138 0.3308 0.3308 0.2400 0.2101 0.1699 0.1699 0.1515 0.1328 0.1328 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12983.59295519 -Hartree energ DENC = -19294.21452401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 446.42904482 PAW double counting = 16541.66634132 -16395.66388742 entropy T*S EENTRO = -0.19628608 eigenvalues EBANDS = -2097.88600732 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -321.03065791 eV energy without entropy = -320.83437183 energy(sigma->0) = -320.96522921 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3404290E-03 (-0.1810203E-03) number of electron 184.0000150 magnetization augmentation part 5.3030136 magnetization Broyden mixing: rms(total) = 0.11796E+00 rms(broyden)= 0.11792E+00 rms(prec ) = 0.13267E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7236 3.2814 2.4785 1.3435 1.3435 1.0261 1.0261 0.6387 0.6387 0.6449 0.6449 0.4119 0.4119 0.4664 0.3869 0.3466 0.3466 0.2400 0.2102 0.1699 0.1699 0.1515 0.1328 0.1328 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12983.59295519 -Hartree energ DENC = -19296.61191816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 446.45487548 PAW double counting = 16538.14549630 -16392.13938894 entropy T*S EENTRO = -0.19848074 eigenvalues EBANDS = -2095.51624307 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -321.03099834 eV energy without entropy = -320.83251759 energy(sigma->0) = -320.96483809 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.9945149E-02 (-0.1906502E-02) number of electron 184.0000150 magnetization augmentation part 5.2772310 magnetization Broyden mixing: rms(total) = 0.17337E+00 rms(broyden)= 0.17297E+00 rms(prec ) = 0.19753E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7334 3.4080 2.4947 1.4341 1.4341 1.0054 0.8728 0.7423 0.7423 0.6441 0.6441 0.7165 0.4117 0.4117 0.3932 0.3932 0.3229 0.3229 0.2398 0.2102 0.1699 0.1699 0.1515 0.1328 0.1328 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12983.59295519 -Hartree energ DENC = -19299.08082034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 446.48599606 PAW double counting = 16536.88358762 -16390.87722596 entropy T*S EENTRO = -0.21065281 eigenvalues EBANDS = -2093.07648885 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -321.04094349 eV energy without entropy = -320.83029068 energy(sigma->0) = -320.97072589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1660970E-02 (-0.4140431E-03) number of electron 184.0000150 magnetization augmentation part 5.2933575 magnetization Broyden mixing: rms(total) = 0.11811E+00 rms(broyden)= 0.11804E+00 rms(prec ) = 0.13401E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7808 4.1268 2.4825 1.6387 1.6387 1.0526 1.0526 0.8331 0.8331 0.6549 0.6549 0.6247 0.4117 0.4117 0.4711 0.3822 0.3822 0.3307 0.3307 0.2399 0.2102 0.1699 0.1699 0.1515 0.1328 0.1328 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12983.59295519 -Hartree energ DENC = -19300.48832879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 446.50240761 PAW double counting = 16535.74240169 -16389.73614190 entropy T*S EENTRO = -0.21066725 eigenvalues EBANDS = -2091.68693661 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -321.04260446 eV energy without entropy = -320.83193721 energy(sigma->0) = -320.97238204 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.7830311E-02 (-0.1961035E-02) number of electron 184.0000150 magnetization augmentation part 5.3204259 magnetization Broyden mixing: rms(total) = 0.13325E+00 rms(broyden)= 0.13276E+00 rms(prec ) = 0.15084E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8097 4.5984 2.3519 2.2293 1.2639 1.2639 1.1654 0.8241 0.8241 0.7042 0.7042 0.6224 0.6224 0.4118 0.4118 0.3980 0.3980 0.3894 0.3304 0.3304 0.2399 0.1699 0.1699 0.2102 0.1515 0.1328 0.1328 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12983.59295519 -Hartree energ DENC = -19302.38007053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 446.51378893 PAW double counting = 16533.34401491 -16387.33567475 entropy T*S EENTRO = -0.19741821 eigenvalues EBANDS = -2089.82973590 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -321.05043477 eV energy without entropy = -320.85301655 energy(sigma->0) = -320.98462870 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1570411E-02 (-0.3387286E-03) number of electron 184.0000150 magnetization augmentation part 5.3138324 magnetization Broyden mixing: rms(total) = 0.63682E-01 rms(broyden)= 0.63663E-01 rms(prec ) = 0.72452E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8507 5.4514 2.4583 2.4583 1.3431 1.3431 1.0637 1.0637 0.6951 0.6951 0.6533 0.6533 0.6941 0.5317 0.4118 0.4118 0.3955 0.3955 0.3820 0.3312 0.3312 0.2399 0.2102 0.1699 0.1699 0.1515 0.1328 0.1328 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12983.59295519 -Hartree energ DENC = -19303.73783217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 446.52402989 PAW double counting = 16533.42202185 -16387.41253335 entropy T*S EENTRO = -0.20319588 eigenvalues EBANDS = -2088.47915631 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -321.05200518 eV energy without entropy = -320.84880930 energy(sigma->0) = -320.98427322 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3006987E-02 (-0.4247557E-04) number of electron 184.0000150 magnetization augmentation part 5.3116983 magnetization Broyden mixing: rms(total) = 0.29470E-01 rms(broyden)= 0.29381E-01 rms(prec ) = 0.33389E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8751 5.7783 2.6018 2.4801 1.4488 1.4488 1.0363 1.0363 0.8332 0.8332 0.7281 0.7281 0.6453 0.6453 0.4117 0.4117 0.4063 0.4063 0.3770 0.3770 0.3311 0.3311 0.2399 0.1699 0.1699 0.2102 0.1328 0.1328 0.1515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12983.59295519 -Hartree energ DENC = -19304.44183271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 446.52703652 PAW double counting = 16533.45254144 -16387.44254800 entropy T*S EENTRO = -0.20623998 eigenvalues EBANDS = -2087.77863022 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -321.05501217 eV energy without entropy = -320.84877219 energy(sigma->0) = -320.98626551 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3739822E-02 (-0.1346853E-03) number of electron 184.0000149 magnetization augmentation part 5.3023922 magnetization Broyden mixing: rms(total) = 0.47714E-01 rms(broyden)= 0.47557E-01 rms(prec ) = 0.54152E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8991 6.2930 2.8034 2.4116 1.5645 1.5645 1.0530 1.0530 0.8645 0.8645 0.7147 0.7147 0.6440 0.6440 0.6162 0.4117 0.4117 0.4196 0.3929 0.3929 0.3721 0.3308 0.3308 0.2399 0.1699 0.1699 0.2102 0.1515 0.1328 0.1328 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12983.59295519 -Hartree energ DENC = -19304.97462288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 446.52576732 PAW double counting = 16534.49848336 -16388.48856076 entropy T*S EENTRO = -0.21080184 eigenvalues EBANDS = -2087.24367797 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -321.05875199 eV energy without entropy = -320.84795015 energy(sigma->0) = -320.98848471 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1225664E-02 (-0.2607859E-04) number of electron 184.0000149 magnetization augmentation part 5.3051435 magnetization Broyden mixing: rms(total) = 0.16232E-01 rms(broyden)= 0.16190E-01 rms(prec ) = 0.18178E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9135 6.6433 2.8466 2.3946 1.5954 1.5954 1.1554 1.0370 0.9606 0.9606 0.7061 0.7061 0.6502 0.6502 0.6212 0.6212 0.4117 0.4117 0.3908 0.3908 0.4030 0.3845 0.3308 0.3308 0.2399 0.1699 0.1699 0.2102 0.1515 0.1328 0.1328 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12983.59295519 -Hartree energ DENC = -19305.22814436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 446.52534263 PAW double counting = 16534.95076282 -16388.94110947 entropy T*S EENTRO = -0.20757309 eigenvalues EBANDS = -2086.99391697 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -321.05997765 eV energy without entropy = -320.85240457 energy(sigma->0) = -320.99078662 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1350498E-02 (-0.1071461E-04) number of electron 184.0000150 magnetization augmentation part 5.3044541 magnetization Broyden mixing: rms(total) = 0.49242E-02 rms(broyden)= 0.48496E-02 rms(prec ) = 0.56166E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9590 7.2102 3.1041 2.2533 2.2533 1.3839 1.3839 1.0558 1.0558 0.9547 0.9547 0.7125 0.7125 0.6490 0.6490 0.6261 0.5117 0.4117 0.4117 0.3935 0.3935 0.3898 0.3898 0.3307 0.3307 0.2399 0.1699 0.1699 0.2102 0.1328 0.1328 0.1515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12983.59295519 -Hartree energ DENC = -19305.46068951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 446.52344044 PAW double counting = 16535.35580206 -16389.34592560 entropy T*S EENTRO = -0.20737728 eigenvalues EBANDS = -2086.76123905 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -321.06132815 eV energy without entropy = -320.85395087 energy(sigma->0) = -320.99220239 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.1237415E-02 (-0.5798488E-05) number of electron 184.0000149 magnetization augmentation part 5.3047716 magnetization Broyden mixing: rms(total) = 0.47446E-02 rms(broyden)= 0.47339E-02 rms(prec ) = 0.53357E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9859 7.4950 3.5650 2.3201 2.3201 1.4460 1.4460 1.1522 1.0814 0.9384 0.9384 0.7111 0.7111 0.6501 0.6501 0.7031 0.7031 0.4117 0.4117 0.4352 0.4352 0.3884 0.3884 0.3779 0.3307 0.3307 0.2399 0.1699 0.1699 0.2102 0.1328 0.1328 0.1515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12983.59295519 -Hartree energ DENC = -19305.58307225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 446.52184647 PAW double counting = 16535.69224129 -16389.68222329 entropy T*S EENTRO = -0.20782682 eigenvalues EBANDS = -2086.63819176 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -321.06256556 eV energy without entropy = -320.85473875 energy(sigma->0) = -320.99328996 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.6941617E-03 (-0.4317920E-05) number of electron 184.0000150 magnetization augmentation part 5.3044383 magnetization Broyden mixing: rms(total) = 0.36051E-02 rms(broyden)= 0.35877E-02 rms(prec ) = 0.40770E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9999 7.6606 3.7808 2.2739 2.2739 1.4467 1.4467 1.2070 1.2070 0.9758 0.9758 0.7123 0.7123 0.6505 0.6505 0.8178 0.7574 0.7403 0.4117 0.4117 0.4305 0.4305 0.3881 0.3881 0.3792 0.3307 0.3307 0.2399 0.1699 0.1699 0.2102 0.1328 0.1328 0.1515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12983.59295519 -Hartree energ DENC = -19305.63468811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 446.52054809 PAW double counting = 16536.07265261 -16390.06270908 entropy T*S EENTRO = -0.20745600 eigenvalues EBANDS = -2086.58626802 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -321.06325973 eV energy without entropy = -320.85580373 energy(sigma->0) = -320.99410773 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3421254E-03 (-0.1626938E-05) number of electron 184.0000150 magnetization augmentation part 5.3051032 magnetization Broyden mixing: rms(total) = 0.26040E-02 rms(broyden)= 0.25949E-02 rms(prec ) = 0.29668E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0441 7.9934 4.1077 2.4236 2.4236 1.7356 1.7356 1.3216 1.3216 0.9399 0.9399 0.8524 0.8524 0.7120 0.7120 0.6502 0.6502 0.7141 0.7141 0.4117 0.4117 0.4270 0.4270 0.3876 0.3876 0.3787 0.3307 0.3307 0.2399 0.1699 0.1699 0.2102 0.1328 0.1328 0.1515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12983.59295519 -Hartree energ DENC = -19305.62559495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 446.52000421 PAW double counting = 16536.09274621 -16390.08284087 entropy T*S EENTRO = -0.20716954 eigenvalues EBANDS = -2086.59540771 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -321.06360185 eV energy without entropy = -320.85643231 energy(sigma->0) = -320.99454534 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3117965E-03 (-0.1958102E-05) number of electron 184.0000149 magnetization augmentation part 5.3047902 magnetization Broyden mixing: rms(total) = 0.38753E-02 rms(broyden)= 0.38654E-02 rms(prec ) = 0.43723E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0679 8.1848 4.6386 2.5141 2.5141 1.6451 1.6451 1.3376 1.3376 1.0376 1.0376 0.9228 0.9228 0.8712 0.7121 0.7121 0.6502 0.6502 0.6700 0.6700 0.4117 0.4117 0.4276 0.4276 0.3877 0.3877 0.3787 0.3307 0.3307 0.2399 0.1699 0.1699 0.2102 0.1328 0.1328 0.1515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12983.59295519 -Hartree energ DENC = -19305.61763912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 446.51888891 PAW double counting = 16535.91365239 -16389.90365445 entropy T*S EENTRO = -0.20762596 eigenvalues EBANDS = -2086.60219621 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -321.06391365 eV energy without entropy = -320.85628769 energy(sigma->0) = -320.99470499 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1203636E-03 (-0.8012882E-06) number of electron 184.0000150 magnetization augmentation part 5.3049765 magnetization Broyden mixing: rms(total) = 0.10580E-02 rms(broyden)= 0.10463E-02 rms(prec ) = 0.11953E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1134 8.4854 5.2572 2.6756 2.6756 1.6838 1.6341 1.6341 1.2739 1.2739 1.1487 0.9505 0.9505 0.8788 0.7120 0.7120 0.6502 0.6502 0.7539 0.7539 0.6259 0.4117 0.4117 0.3307 0.3307 0.4283 0.4283 0.3878 0.3878 0.3787 0.1699 0.1699 0.1328 0.1328 0.1515 0.2399 0.2102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12983.59295519 -Hartree energ DENC = -19305.61008455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 446.51830638 PAW double counting = 16535.84927427 -16389.83928125 entropy T*S EENTRO = -0.20728824 eigenvalues EBANDS = -2086.60962140 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -321.06403401 eV energy without entropy = -320.85674577 energy(sigma->0) = -320.99493793 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.9377884E-04 (-0.4879299E-06) number of electron 184.0000150 magnetization augmentation part 5.3049567 magnetization Broyden mixing: rms(total) = 0.57621E-03 rms(broyden)= 0.57532E-03 rms(prec ) = 0.66934E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1181 8.5989 5.4228 2.7757 2.7150 1.7185 1.7185 1.6241 1.3049 1.3049 0.9856 0.9856 0.9578 0.8938 0.8938 0.7120 0.7120 0.6502 0.6502 0.7041 0.7041 0.6346 0.4117 0.4117 0.1699 0.1699 0.1328 0.1328 0.1515 0.2102 0.2399 0.3307 0.3307 0.4283 0.4283 0.3878 0.3878 0.3787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12983.59295519 -Hartree energ DENC = -19305.60074713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 446.51801133 PAW double counting = 16535.74620095 -16389.73619758 entropy T*S EENTRO = -0.20746242 eigenvalues EBANDS = -2086.61859373 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -321.06412779 eV energy without entropy = -320.85666537 energy(sigma->0) = -320.99497365 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.3439538E-04 (-0.1093610E-06) number of electron 184.0000150 magnetization augmentation part 5.3049150 magnetization Broyden mixing: rms(total) = 0.74542E-03 rms(broyden)= 0.74506E-03 rms(prec ) = 0.85622E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1577 8.7125 5.8173 3.1335 2.5170 2.0301 2.0301 1.4367 1.4367 1.2675 1.2675 1.3350 0.9401 0.9401 0.7120 0.7120 0.6502 0.6502 0.8002 0.8002 0.7326 0.7326 0.6366 0.4117 0.4117 0.1699 0.1699 0.1328 0.1328 0.1515 0.2102 0.2399 0.3307 0.3307 0.4283 0.4283 0.3878 0.3878 0.3787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12983.59295519 -Hartree energ DENC = -19305.59629811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 446.51792653 PAW double counting = 16535.70557465 -16389.69557572 entropy T*S EENTRO = -0.20745237 eigenvalues EBANDS = -2086.62299796 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -321.06416219 eV energy without entropy = -320.85670982 energy(sigma->0) = -320.99501140 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 44) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.2834578E-04 (-0.1338062E-06) number of electron 184.0000150 magnetization augmentation part 5.3050291 magnetization Broyden mixing: rms(total) = 0.52714E-03 rms(broyden)= 0.52634E-03 rms(prec ) = 0.59371E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1752 8.8644 6.1468 3.3900 2.4726 2.4726 1.7566 1.7566 1.2263 1.2263 1.1864 1.1864 1.0077 1.0077 0.9230 0.9230 0.7120 0.7120 0.6502 0.6502 0.7835 0.7217 0.7217 0.6305 0.4117 0.4117 0.1699 0.1699 0.1328 0.1328 0.1515 0.2102 0.2399 0.3307 0.3307 0.4283 0.4283 0.3878 0.3878 0.3787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12983.59295519 -Hartree energ DENC = -19305.58890710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 446.51785318 PAW double counting = 16535.70398551 -16389.69401466 entropy T*S EENTRO = -0.20742930 eigenvalues EBANDS = -2086.63033895 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -321.06419053 eV energy without entropy = -320.85676123 energy(sigma->0) = -320.99504743 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 45) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1402634E-04 (-0.6786856E-07) number of electron 184.0000150 magnetization augmentation part 5.3050699 magnetization Broyden mixing: rms(total) = 0.49561E-03 rms(broyden)= 0.49344E-03 rms(prec ) = 0.56573E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1931 8.9258 6.4216 3.7939 2.5330 2.5330 1.6400 1.6400 1.3542 1.3542 1.3642 1.1636 1.1636 0.9499 0.9499 0.6502 0.6502 0.7120 0.7120 0.8626 0.8626 0.7215 0.7215 0.7184 0.6244 0.4117 0.4117 0.1699 0.1699 0.1328 0.1328 0.1515 0.2102 0.2399 0.3307 0.3307 0.4283 0.4283 0.3878 0.3878 0.3787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12983.59295519 -Hartree energ DENC = -19305.58613382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 446.51784491 PAW double counting = 16535.71736846 -16389.70742008 entropy T*S EENTRO = -0.20733707 eigenvalues EBANDS = -2086.63318775 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -321.06420456 eV energy without entropy = -320.85686749 energy(sigma->0) = -320.99509220 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 46) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.6856859E-05 (-0.4237797E-07) number of electron 184.0000150 magnetization augmentation part 5.3050699 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12983.59295519 -Hartree energ DENC = -19305.58513891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 446.51780934 PAW double counting = 16535.70767556 -16389.69771741 entropy T*S EENTRO = -0.20740048 eigenvalues EBANDS = -2086.63410030 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -321.06421142 eV energy without entropy = -320.85681094 energy(sigma->0) = -320.99507792 -------------------------------------------------------------------------------------------------------- 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 -57.5017 2 -57.7888 3 -57.8853 4 -59.1170 5 -61.7418 6 -59.0716 7 -93.3000 8 -93.1762 9 -93.9333 10 -95.5132 11 -93.6117 12 -94.2640 13 -95.6918 14 -93.3821 15 -92.3392 16 -93.6902 17 -79.7439 18 -80.0719 19 -80.3441 20 -80.0234 21 -79.5679 22 -78.8739 23 -81.1838 24 -81.3125 25 -72.7352 26 -73.0066 27 -74.1663 28 -72.2988 29 -73.7871 30 -71.9214 31 -41.8205 32 -41.5964 33 -43.0593 34 -41.5197 35 -41.6437 36 -41.5667 37 -41.6463 38 -41.6706 39 -41.6249 40 -43.7495 41 -44.2150 42 -42.2739 43 -40.6322 44 -41.6549 45 -39.9823 46 -40.0251 47 -40.5809 48 -43.6869 49 -43.5482 50 -41.3088 51 -41.4470 52 -46.0664 53 -42.3822 54 -41.6564 55 -40.8239 56 -40.4384 57 -41.3864 58 -42.3337 59 -42.2600 60 -42.1149 61 -45.6057 62 -45.4511 63 -39.1430 64 -40.4934 65 -39.3693 66 -39.0489 67 -40.2937 68 -40.0414 69 -43.9750 70 -43.7410 71 -42.6277 72 -42.9932 E-fermi : -5.0596 XC(G=0): -1.1683 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.7552 2.00000 2 -25.3441 2.00000 3 -24.7623 2.00000 4 -24.3365 2.00000 5 -24.1663 2.00000 6 -23.6843 2.00000 7 -21.9914 2.00000 8 -21.6821 2.00000 9 -21.1380 2.00000 10 -20.4810 2.00000 11 -20.1607 2.00000 12 -19.6010 2.00000 13 -18.5549 2.00000 14 -17.8740 2.00000 15 -17.4288 2.00000 16 -17.2868 2.00000 17 -16.8231 2.00000 18 -16.5540 2.00000 19 -16.4976 2.00000 20 -14.2153 2.00000 21 -13.8465 2.00000 22 -13.8197 2.00000 23 -13.6188 2.00000 24 -13.4588 2.00000 25 -13.1006 2.00000 26 -12.8386 2.00000 27 -12.5994 2.00000 28 -12.5386 2.00000 29 -12.5076 2.00000 30 -12.3603 2.00000 31 -12.2310 2.00000 32 -11.6701 2.00000 33 -11.6105 2.00000 34 -11.3023 2.00000 35 -11.0460 2.00000 36 -10.9568 2.00000 37 -10.8781 2.00000 38 -10.3509 2.00000 39 -10.3046 2.00000 40 -10.1974 2.00000 41 -10.0126 2.00000 42 -9.8485 2.00000 43 -9.8108 2.00000 44 -9.7627 2.00000 45 -9.5984 2.00000 46 -9.5240 2.00000 47 -9.5054 2.00000 48 -9.4408 2.00000 49 -9.2975 2.00000 50 -9.2610 2.00000 51 -9.2150 2.00000 52 -9.1829 2.00000 53 -9.1677 2.00000 54 -8.9249 2.00000 55 -8.8109 2.00000 56 -8.6459 2.00000 57 -8.6063 2.00000 58 -8.5492 2.00000 59 -8.3932 2.00000 60 -8.2011 2.00000 61 -8.0591 2.00000 62 -8.0346 2.00000 63 -7.9936 2.00000 64 -7.7776 2.00000 65 -7.6986 2.00000 66 -7.6415 2.00000 67 -7.5736 2.00000 68 -7.5299 2.00000 69 -7.3652 2.00000 70 -7.3000 2.00000 71 -7.2002 2.00000 72 -7.0495 2.00000 73 -7.0067 2.00000 74 -6.9888 2.00000 75 -6.8084 2.00000 76 -6.7018 2.00000 77 -6.5282 2.00000 78 -6.5059 2.00000 79 -6.4529 2.00000 80 -6.2359 2.00000 81 -6.0271 2.00000 82 -5.8931 2.00000 83 -5.8303 2.00000 84 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-------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.178 13.533 0.000 0.003 0.001 -0.000 -0.009 -0.002 13.533 17.995 0.000 0.004 0.001 -0.001 -0.012 -0.003 0.000 0.000 -4.310 0.002 -0.003 8.433 -0.003 0.006 0.003 0.004 0.002 -4.309 0.001 -0.003 8.430 -0.001 0.001 0.001 -0.003 0.001 -4.304 0.006 -0.001 8.420 -0.000 -0.001 8.433 -0.003 0.006 -18.632 0.005 -0.011 -0.009 -0.012 -0.003 8.430 -0.001 0.005 -18.626 0.003 -0.002 -0.003 0.006 -0.001 8.420 -0.011 0.003 -18.607 total augmentation occupancy for first ion, spin component: 1 7.555 -3.247 0.034 0.153 0.037 0.004 0.025 0.007 -3.247 1.425 -0.022 -0.130 -0.030 -0.002 -0.014 -0.004 0.034 -0.022 1.596 -0.010 -0.009 0.139 -0.004 0.007 0.153 -0.130 -0.010 1.601 0.027 -0.004 0.135 0.001 0.037 -0.030 -0.009 0.027 1.679 0.007 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------------------------------------------------------------------------------------- Total -8.6153429 -17.9002325 -22.5872434 6.1689115 -1.5003459 4.9874919 in kB -1.5337008 -3.1865941 -4.0209744 1.0981878 -0.2670911 0.8878718 external PRESSURE = -2.9137564 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-0.285020 9.57957 10.43187 5.86144 0.453737 0.721944 -0.579902 6.39774 11.33241 2.83376 0.586950 -0.800331 0.557238 4.60464 11.74213 4.74126 -2.060584 0.535029 0.681586 16.50909 12.11510 5.74720 1.588897 0.232070 -3.192744 19.04921 10.07397 6.41756 -0.166145 1.351842 0.994830 18.56500 14.38020 4.39814 0.610205 -0.194775 2.190949 20.22110 15.92052 6.16000 -1.197253 -0.044900 0.223069 11.55039 8.93461 6.29331 1.732577 2.469207 -1.368420 10.84358 9.02826 9.25075 1.008830 -0.281927 -0.488414 8.25780 12.22720 0.43860 -0.678293 0.117705 0.244268 17.08890 7.42494 6.16585 3.029914 4.736192 8.110690 17.59280 7.74972 8.98840 9.548544 2.565420 8.728033 17.44658 5.08670 4.21392 -1.438016 2.605300 0.225309 6.74699 9.91094 6.22847 -0.180687 0.101063 0.102759 7.40276 11.49103 5.69642 -0.354657 -0.181306 -0.077997 8.33117 10.79420 2.74179 1.324075 -1.389009 0.641342 8.47288 7.31721 5.66358 -0.061953 0.153640 0.333802 9.59092 7.41901 4.33371 -0.005816 0.198404 -0.125254 7.84803 7.53489 4.03482 -0.004560 -0.130563 -0.146634 3.95592 9.20533 3.16503 0.057336 -0.168998 0.034626 4.26775 8.74968 4.86619 0.147080 0.121848 -0.260815 5.38978 8.21398 3.59072 -0.089297 0.117463 -0.049627 5.75489 11.67990 2.11136 0.200733 -0.066654 -0.470353 3.72025 11.44052 5.08718 1.177006 0.372189 -0.505863 11.63193 11.04464 4.50475 0.673458 1.041203 -2.417132 11.52361 11.82967 6.84345 0.051186 -0.681037 -0.777029 14.77959 9.97283 5.75231 -0.143752 0.543652 -0.597075 13.41646 6.74769 3.03973 -1.190493 1.641673 0.765872 10.74050 7.05735 7.35332 0.329388 0.045710 1.069943 13.06884 7.66443 8.31709 -1.064016 0.503854 -0.154625 10.00183 9.47785 8.93569 -0.964900 0.118854 -0.253949 11.34285 9.76891 9.74640 0.376026 -0.225041 0.101865 12.98913 10.41928 4.21095 0.165701 -1.991482 -0.319040 5.54629 12.59818 1.66948 0.093874 0.903303 -1.058298 19.19402 12.94031 7.70604 -8.635738 11.751952 10.245358 21.68840 13.33289 6.87708 -1.243437 1.062294 -0.797576 17.29279 12.30250 4.31356 -1.990937 -0.699743 4.072521 19.22559 13.33422 11.84717 1.292559 -1.954359 -2.739546 22.89537 8.85693 10.84437 -0.038726 0.031929 -0.001494 17.04782 11.47309 8.12961 0.438642 0.186059 -0.747786 17.23188 16.56937 6.31690 0.490477 -0.490789 0.170930 17.30192 15.73505 7.88943 0.275899 -0.207986 -0.384579 16.26229 15.15906 6.56974 0.838746 -0.715937 -0.155969 18.72012 15.07534 3.75826 0.232738 0.590830 -0.643139 20.13496 16.34423 7.04572 0.276089 0.038668 -0.468054 18.78575 8.40098 4.53122 0.148018 -0.223974 1.432192 19.78169 8.04834 6.90784 0.595682 -1.405691 0.684871 15.30377 5.85914 5.49302 -0.034766 -0.087194 0.102675 16.27579 7.37319 3.83249 0.058582 -0.269892 0.009675 15.34540 8.38458 8.50004 0.580847 -0.509751 -0.807691 15.85683 5.91447 8.11099 0.569821 1.137734 0.152523 17.55194 8.68178 9.48894 0.069170 -1.192195 -0.740681 18.38692 7.19582 9.50394 -1.848309 1.126228 -1.661942 18.21971 5.43845 3.66262 0.459654 -0.119235 -0.229567 17.74124 4.38007 4.83501 0.679517 -1.285821 0.935456 ----------------------------------------------------------------------------------- total drift: 0.017580 -0.005408 -0.010342 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -321.0642114151 eV energy without entropy= -320.8568109393 energy(sigma->0) = -320.99507792 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.676 1.519 0.014 2.209 2 0.674 1.500 0.017 2.191 3 0.671 1.500 0.017 2.188 4 0.747 1.385 0.013 2.145 5 0.873 0.801 0.001 1.675 6 0.666 1.435 0.016 2.117 7 0.675 0.967 0.325 1.967 8 0.679 1.008 0.353 2.041 9 0.694 0.933 0.232 1.858 10 0.930 0.446 0.014 1.390 11 0.675 0.913 0.198 1.786 12 0.841 1.080 0.274 2.196 13 0.666 0.790 0.236 1.693 14 0.674 0.873 0.217 1.764 15 0.691 1.033 0.284 2.008 16 0.700 1.014 0.277 1.991 17 1.249 2.904 0.009 4.161 18 1.252 2.940 0.007 4.198 19 1.269 2.898 0.009 4.176 20 1.244 2.948 0.010 4.202 21 1.321 2.532 0.001 3.853 22 1.264 2.772 0.003 4.039 23 1.250 2.919 0.011 4.180 24 1.256 2.903 0.011 4.171 25 1.021 1.932 0.004 2.958 26 0.977 2.202 0.016 3.195 27 1.135 1.581 0.000 2.716 28 0.992 2.160 0.006 3.159 29 0.975 2.292 0.012 3.279 30 0.982 2.190 0.016 3.188 31 0.159 0.002 0.000 0.161 32 0.157 0.002 0.000 0.159 33 0.131 0.004 0.000 0.136 34 0.163 0.002 0.000 0.165 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 0.163 38 0.159 0.002 0.000 0.161 39 0.161 0.002 0.000 0.163 40 0.143 0.006 0.000 0.149 41 0.147 0.005 0.000 0.152 42 0.164 0.001 0.000 0.165 43 0.141 0.001 0.000 0.142 44 0.088 0.000 0.000 0.088 45 0.105 0.000 0.000 0.105 46 0.144 0.001 0.000 0.145 47 0.139 0.001 0.000 0.140 48 0.165 0.004 0.000 0.169 49 0.160 0.004 0.000 0.164 50 0.105 0.000 0.000 0.105 51 0.115 0.000 0.000 0.116 52 0.200 0.003 0.000 0.203 53 0.147 0.002 0.000 0.149 54 0.087 0.000 0.000 0.087 55 0.109 0.000 0.000 0.109 56 0.102 0.000 0.000 0.102 57 0.093 0.000 0.000 0.093 58 0.156 0.002 0.000 0.158 59 0.159 0.002 0.000 0.161 60 0.156 0.002 0.000 0.158 61 0.157 0.006 0.000 0.164 62 0.150 0.005 0.000 0.156 63 0.139 0.000 0.000 0.139 64 0.156 0.001 0.000 0.156 65 0.152 0.001 0.000 0.153 66 0.150 0.001 0.000 0.151 67 0.143 0.001 0.000 0.144 68 0.141 0.000 0.000 0.141 69 0.148 0.003 0.000 0.152 70 0.139 0.003 0.000 0.142 71 0.164 0.004 0.000 0.168 72 0.172 0.005 0.000 0.177 -------------------------------------------------- tot 33.77 52.46 2.61 88.83 total amount of memory used by VASP MPI-rank0 563025. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7993. 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): 822.042 User time (sec): 731.011 System time (sec): 91.030 Elapsed time (sec): 822.887 Maximum memory used (kb): 1330248. Average memory used (kb): N/A Minor page faults: 465085 Major page faults: 0 Voluntary context switches: 13971