vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 00:05:57 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 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 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 0.371 0.581 0.411- 32 1.10 31 1.10 8 1.87 7 1.88 2 0.367 0.469 0.557- 36 1.10 34 1.10 35 1.10 7 1.87 3 0.462 0.508 0.392- 37 1.06 39 1.08 38 1.08 8 1.87 4 0.620 0.612 0.352- 52 1.10 53 1.10 12 1.85 13 1.86 5 0.587 0.518 0.504- 56 1.10 55 1.10 57 1.10 12 1.86 6 0.632 0.718 0.505- 60 1.10 59 1.10 58 1.10 13 1.87 7 0.348 0.554 0.522- 18 1.65 17 1.66 2 1.87 1 1.88 8 0.433 0.590 0.407- 20 1.68 19 1.70 3 1.87 1 1.87 9 0.243 0.557 0.556- 43 1.49 42 1.50 18 1.64 25 1.75 10 0.201 0.470 0.698- 45 1.49 44 1.49 27 1.73 25 1.75 11 0.224 0.411 0.515- 46 1.49 47 1.49 26 1.72 25 1.76 12 0.578 0.550 0.389- 21 1.62 22 1.64 4 1.85 5 1.86 13 0.614 0.701 0.388- 24 1.66 23 1.69 4 1.86 6 1.87 14 0.571 0.425 0.249- 63 1.49 64 1.49 22 1.64 28 1.73 15 0.539 0.290 0.316- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.638 0.321 0.317- 67 1.49 68 1.49 29 1.72 28 1.76 17 0.361 0.611 0.598- 33 0.98 7 1.66 18 0.293 0.552 0.515- 9 1.64 7 1.65 19 0.446 0.627 0.506- 40 0.97 8 1.70 20 0.446 0.643 0.324- 41 0.98 8 1.68 21 0.531 0.589 0.383- 54 1.00 12 1.62 22 0.577 0.485 0.322- 12 1.64 14 1.64 23 0.559 0.716 0.377- 61 0.97 13 1.69 24 0.642 0.750 0.318- 62 0.97 13 1.66 25 0.223 0.478 0.590- 9 1.75 10 1.75 11 1.76 26 0.218 0.432 0.405- 48 1.02 49 1.02 11 1.72 27 0.150 0.509 0.718- 50 1.02 51 1.02 10 1.73 28 0.583 0.347 0.292- 14 1.73 16 1.76 15 1.76 29 0.679 0.368 0.266- 69 1.02 70 1.02 16 1.72 30 0.516 0.247 0.229- 71 1.02 72 1.02 15 1.72 31 0.361 0.545 0.359- 1 1.10 32 0.356 0.629 0.394- 1 1.10 33 0.391 0.629 0.588- 17 0.98 34 0.358 0.430 0.507- 2 1.10 35 0.351 0.455 0.620- 2 1.10 36 0.403 0.467 0.567- 2 1.10 37 0.497 0.517 0.389- 3 1.06 38 0.454 0.486 0.329- 3 1.08 39 0.457 0.474 0.448- 3 1.08 40 0.477 0.641 0.512- 19 0.97 41 0.478 0.645 0.311- 20 0.98 42 0.241 0.601 0.636- 9 1.50 43 0.214 0.585 0.485- 9 1.49 44 0.194 0.397 0.712- 10 1.49 45 0.232 0.499 0.764- 10 1.49 46 0.267 0.374 0.521- 11 1.49 47 0.186 0.366 0.542- 11 1.49 48 0.245 0.447 0.369- 26 1.02 49 0.190 0.455 0.383- 26 1.02 50 0.149 0.559 0.733- 27 1.02 51 0.122 0.495 0.684- 27 1.02 52 0.653 0.594 0.370- 4 1.10 53 0.619 0.613 0.278- 4 1.10 54 0.530 0.639 0.379- 21 1.00 55 0.619 0.491 0.507- 5 1.10 56 0.561 0.482 0.524- 5 1.10 57 0.588 0.558 0.554- 5 1.10 58 0.627 0.771 0.524- 6 1.10 59 0.667 0.706 0.515- 6 1.10 60 0.613 0.687 0.553- 6 1.10 61 0.548 0.761 0.374- 23 0.97 62 0.659 0.786 0.343- 24 0.97 63 0.523 0.423 0.220- 14 1.49 64 0.600 0.441 0.172- 14 1.49 65 0.559 0.240 0.377- 15 1.49 66 0.503 0.328 0.359- 15 1.49 67 0.647 0.327 0.415- 16 1.49 68 0.641 0.250 0.289- 16 1.49 69 0.692 0.408 0.297- 29 1.02 70 0.682 0.371 0.199- 29 1.02 71 0.493 0.271 0.188- 30 1.02 72 0.533 0.212 0.195- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.371405010 0.580596090 0.411285470 0.367090860 0.468645620 0.556678490 0.462222970 0.507810050 0.392478500 0.619643120 0.612229440 0.351691410 0.587301380 0.517709010 0.504075530 0.631856860 0.717748410 0.505407040 0.348208550 0.553768920 0.521930810 0.433315840 0.589703230 0.406896150 0.242774220 0.556521910 0.556225960 0.200623710 0.470190230 0.697841820 0.223655550 0.410817130 0.515329210 0.577955950 0.549832210 0.389232260 0.613817280 0.700680420 0.388236510 0.570540040 0.424790340 0.249015070 0.539466300 0.290420180 0.315684030 0.637702850 0.321378290 0.317388360 0.361300460 0.610595840 0.597962050 0.293226530 0.552004600 0.514999040 0.445859320 0.626570740 0.505772510 0.445620720 0.643424430 0.323998240 0.530924200 0.589409110 0.383492380 0.577030170 0.485415510 0.321951200 0.558789340 0.715660250 0.376687390 0.641533640 0.750031220 0.318422650 0.223079380 0.478472100 0.590421560 0.217577860 0.432098720 0.404953640 0.150185670 0.509231930 0.717981110 0.583151830 0.346778550 0.292092730 0.678778490 0.367542060 0.266220740 0.515545180 0.247265380 0.228633360 0.361491400 0.544742920 0.359021530 0.355780780 0.628876290 0.394273230 0.391170830 0.628971680 0.588329900 0.358409960 0.430047010 0.507340630 0.351371170 0.454811840 0.620381600 0.403423270 0.467391060 0.566560190 0.497030730 0.517062960 0.389414360 0.454084610 0.485921940 0.328544300 0.457263670 0.474183050 0.447720330 0.476761230 0.640629670 0.512275570 0.477514670 0.645073350 0.311050400 0.241050100 0.600793630 0.636499020 0.213900710 0.584724780 0.484588270 0.193922180 0.397089570 0.712142530 0.232179550 0.499386250 0.763899000 0.266944790 0.374257130 0.521168220 0.186060650 0.366100270 0.541923080 0.244572810 0.446629810 0.368845880 0.189555730 0.455376530 0.382714170 0.149425870 0.558824330 0.733012830 0.122162390 0.495481610 0.684439120 0.652823600 0.593939080 0.370408220 0.618622320 0.612988100 0.278060730 0.529857620 0.639365240 0.378799000 0.619412350 0.491205940 0.506693740 0.561195640 0.482223640 0.524327550 0.588230740 0.558269640 0.553627750 0.626607620 0.770518080 0.523598620 0.667443680 0.706343130 0.514783540 0.612896940 0.687189180 0.553198100 0.548429680 0.761495740 0.373791170 0.659382980 0.785739500 0.343435870 0.522994750 0.422923460 0.220374990 0.599858340 0.440917540 0.171660800 0.559490180 0.239731480 0.376773850 0.502749360 0.328470510 0.358870320 0.646979850 0.327471850 0.414860220 0.641486070 0.249975800 0.289254960 0.692001210 0.408410350 0.296552520 0.681730250 0.370555820 0.198810440 0.493445790 0.270592750 0.187754980 0.533023000 0.211891780 0.194784900 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) 0.37140501 0.58059609 0.41128547 0.36709086 0.46864562 0.55667849 0.46222297 0.50781005 0.39247850 0.61964312 0.61222944 0.35169141 0.58730138 0.51770901 0.50407553 0.63185686 0.71774841 0.50540704 0.34820855 0.55376892 0.52193081 0.43331584 0.58970323 0.40689615 0.24277422 0.55652191 0.55622596 0.20062371 0.47019023 0.69784182 0.22365555 0.41081713 0.51532921 0.57795595 0.54983221 0.38923226 0.61381728 0.70068042 0.38823651 0.57054004 0.42479034 0.24901507 0.53946630 0.29042018 0.31568403 0.63770285 0.32137829 0.31738836 0.36130046 0.61059584 0.59796205 0.29322653 0.55200460 0.51499904 0.44585932 0.62657074 0.50577251 0.44562072 0.64342443 0.32399824 0.53092420 0.58940911 0.38349238 0.57703017 0.48541551 0.32195120 0.55878934 0.71566025 0.37668739 0.64153364 0.75003122 0.31842265 0.22307938 0.47847210 0.59042156 0.21757786 0.43209872 0.40495364 0.15018567 0.50923193 0.71798111 0.58315183 0.34677855 0.29209273 0.67877849 0.36754206 0.26622074 0.51554518 0.24726538 0.22863336 0.36149140 0.54474292 0.35902153 0.35578078 0.62887629 0.39427323 0.39117083 0.62897168 0.58832990 0.35840996 0.43004701 0.50734063 0.35137117 0.45481184 0.62038160 0.40342327 0.46739106 0.56656019 0.49703073 0.51706296 0.38941436 0.45408461 0.48592194 0.32854430 0.45726367 0.47418305 0.44772033 0.47676123 0.64062967 0.51227557 0.47751467 0.64507335 0.31105040 0.24105010 0.60079363 0.63649902 0.21390071 0.58472478 0.48458827 0.19392218 0.39708957 0.71214253 0.23217955 0.49938625 0.76389900 0.26694479 0.37425713 0.52116822 0.18606065 0.36610027 0.54192308 0.24457281 0.44662981 0.36884588 0.18955573 0.45537653 0.38271417 0.14942587 0.55882433 0.73301283 0.12216239 0.49548161 0.68443912 0.65282360 0.59393908 0.37040822 0.61862232 0.61298810 0.27806073 0.52985762 0.63936524 0.37879900 0.61941235 0.49120594 0.50669374 0.56119564 0.48222364 0.52432755 0.58823074 0.55826964 0.55362775 0.62660762 0.77051808 0.52359862 0.66744368 0.70634313 0.51478354 0.61289694 0.68718918 0.55319810 0.54842968 0.76149574 0.37379117 0.65938298 0.78573950 0.34343587 0.52299475 0.42292346 0.22037499 0.59985834 0.44091754 0.17166080 0.55949018 0.23973148 0.37677385 0.50274936 0.32847051 0.35887032 0.64697985 0.32747185 0.41486022 0.64148607 0.24997580 0.28925496 0.69200121 0.40841035 0.29655252 0.68173025 0.37055582 0.19881044 0.49344579 0.27059275 0.18775498 0.53302300 0.21189178 0.19478490 position of ions in cartesian coordinates (Angst): 11.14215030 11.61192180 6.16928205 11.01272580 9.37291240 8.35017735 13.86668910 10.15620100 5.88717750 18.58929360 12.24458880 5.27537115 17.61904140 10.35418020 7.56113295 18.95570580 14.35496820 7.58110560 10.44625650 11.07537840 7.82896215 12.99947520 11.79406460 6.10344225 7.28322660 11.13043820 8.34338940 6.01871130 9.40380460 10.46762730 6.70966650 8.21634260 7.72993815 17.33867850 10.99664420 5.83848390 18.41451840 14.01360840 5.82354765 17.11620120 8.49580680 3.73522605 16.18398900 5.80840360 4.73526045 19.13108550 6.42756580 4.76082540 10.83901380 12.21191680 8.96943075 8.79679590 11.04009200 7.72498560 13.37577960 12.53141480 7.58658765 13.36862160 12.86848860 4.85997360 15.92772600 11.78818220 5.75238570 17.31090510 9.70831020 4.82926800 16.76368020 14.31320500 5.65031085 19.24600920 15.00062440 4.77633975 6.69238140 9.56944200 8.85632340 6.52733580 8.64197440 6.07430460 4.50557010 10.18463860 10.76971665 17.49455490 6.93557100 4.38139095 20.36335470 7.35084120 3.99331110 15.46635540 4.94530760 3.42950040 10.84474200 10.89485840 5.38532295 10.67342340 12.57752580 5.91409845 11.73512490 12.57943360 8.82494850 10.75229880 8.60094020 7.61010945 10.54113510 9.09623680 9.30572400 12.10269810 9.34782120 8.49840285 14.91092190 10.34125920 5.84121540 13.62253830 9.71843880 4.92816450 13.71791010 9.48366100 6.71580495 14.30283690 12.81259340 7.68413355 14.32544010 12.90146700 4.66575600 7.23150300 12.01587260 9.54748530 6.41702130 11.69449560 7.26882405 5.81766540 7.94179140 10.68213795 6.96538650 9.98772500 11.45848500 8.00834370 7.48514260 7.81752330 5.58181950 7.32200540 8.12884620 7.33718430 8.93259620 5.53268820 5.68667190 9.10753060 5.74071255 4.48277610 11.17648660 10.99519245 3.66487170 9.90963220 10.26658680 19.58470800 11.87878160 5.55612330 18.55866960 12.25976200 4.17091095 15.89572860 12.78730480 5.68198500 18.58237050 9.82411880 7.60040610 16.83586920 9.64447280 7.86491325 17.64692220 11.16539280 8.30441625 18.79822860 15.41036160 7.85397930 20.02331040 14.12686260 7.72175310 18.38690820 13.74378360 8.29797150 16.45289040 15.22991480 5.60686755 19.78148940 15.71479000 5.15153805 15.68984250 8.45846920 3.30562485 17.99575020 8.81835080 2.57491200 16.78470540 4.79462960 5.65160775 15.08248080 6.56941020 5.38305480 19.40939550 6.54943700 6.22290330 19.24458210 4.99951600 4.33882440 20.76003630 8.16820700 4.44828780 20.45190750 7.41111640 2.98215660 14.80337370 5.41185500 2.81632470 15.99069000 4.23783560 2.92177350 -------------------------------------------------------------------------------------------------------- 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 1508450. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7972. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. 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 2382 Maximum index for augmentation-charges 4253 (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 : 306 total energy-change (2. order) : 0.1633524E+04 (-0.4228647E+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 = 16710.83140816 -Hartree energ DENC = -22222.44362622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.71175030 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02262662 eigenvalues EBANDS = -925.44808334 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1633.52402770 eV energy without entropy = 1633.50140109 energy(sigma->0) = 1633.51648550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1324943E+04 (-0.1244939E+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 = 16710.83140816 -Hartree energ DENC = -22222.44362622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.71175030 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00233373 eigenvalues EBANDS = -2250.37081156 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 308.58100660 eV energy without entropy = 308.57867286 energy(sigma->0) = 308.58022869 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.6622559E+03 (-0.6576391E+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 = 16710.83140816 -Hartree energ DENC = -22222.44362622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.71175030 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02566471 eigenvalues EBANDS = -2912.65002257 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -353.67487344 eV energy without entropy = -353.70053814 energy(sigma->0) = -353.68342834 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.7911925E+02 (-0.7882665E+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 = 16710.83140816 -Hartree energ DENC = -22222.44362622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.71175030 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03290407 eigenvalues EBANDS = -2991.77651072 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.79412222 eV energy without entropy = -432.82702630 energy(sigma->0) = -432.80509025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1802517E+01 (-0.1799427E+01) number of electron 184.0000072 magnetization augmentation part 8.2960612 magnetization Broyden mixing: rms(total) = 0.42731E+01 rms(broyden)= 0.42706E+01 rms(prec ) = 0.44331E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16710.83140816 -Hartree energ DENC = -22222.44362622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.71175030 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03329650 eigenvalues EBANDS = -2993.57942051 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.59663958 eV energy without entropy = -434.62993609 energy(sigma->0) = -434.60773842 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4618265E+02 (-0.1483270E+02) number of electron 184.0000061 magnetization augmentation part 6.4195473 magnetization Broyden mixing: rms(total) = 0.20837E+01 rms(broyden)= 0.20830E+01 rms(prec ) = 0.21220E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1572 1.1572 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16710.83140816 -Hartree energ DENC = -22647.59309828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.94180101 PAW double counting = 10150.25458620 -10004.78142118 entropy T*S EENTRO = 0.04357833 eigenvalues EBANDS = -2542.35254985 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.41399001 eV energy without entropy = -388.45756835 energy(sigma->0) = -388.42851613 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.3567086E+01 (-0.1279243E+01) number of electron 184.0000059 magnetization augmentation part 6.1189539 magnetization Broyden mixing: rms(total) = 0.10377E+01 rms(broyden)= 0.10375E+01 rms(prec ) = 0.10626E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2949 1.2949 1.2949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16710.83140816 -Hartree energ DENC = -22789.89683651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.21444228 PAW double counting = 15115.50519069 -14970.79538704 entropy T*S EENTRO = 0.04676522 eigenvalues EBANDS = -2403.99419283 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.84690444 eV energy without entropy = -384.89366965 energy(sigma->0) = -384.86249284 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.1421712E+01 (-0.2141523E+00) number of electron 184.0000059 magnetization augmentation part 6.2191410 magnetization Broyden mixing: rms(total) = 0.42041E+00 rms(broyden)= 0.42036E+00 rms(prec ) = 0.43907E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4899 2.3074 1.0811 1.0811 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16710.83140816 -Hartree energ DENC = -22861.92835167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.16576320 PAW double counting = 17354.29280377 -17209.79701265 entropy T*S EENTRO = 0.02693938 eigenvalues EBANDS = -2334.25844815 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42519237 eV energy without entropy = -383.45213176 energy(sigma->0) = -383.43417217 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5727768E+00 (-0.6649342E-01) number of electron 184.0000058 magnetization augmentation part 6.1849667 magnetization Broyden mixing: rms(total) = 0.97493E-01 rms(broyden)= 0.97383E-01 rms(prec ) = 0.11714E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3808 2.2967 1.0094 1.0094 1.2076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16710.83140816 -Hartree energ DENC = -22946.76777005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.45152930 PAW double counting = 19079.33942045 -18935.16602436 entropy T*S EENTRO = 0.04082045 eigenvalues EBANDS = -2252.82350507 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.85241552 eV energy without entropy = -382.89323598 energy(sigma->0) = -382.86602234 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.4259650E-01 (-0.2213349E-01) number of electron 184.0000058 magnetization augmentation part 6.1748898 magnetization Broyden mixing: rms(total) = 0.81410E-01 rms(broyden)= 0.81301E-01 rms(prec ) = 0.97752E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2548 2.2653 1.3807 1.0156 1.0156 0.5970 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16710.83140816 -Hartree energ DENC = -22965.75761417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.88720619 PAW double counting = 19110.97889481 -18966.75343322 entropy T*S EENTRO = 0.03986568 eigenvalues EBANDS = -2234.27785205 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.80981902 eV energy without entropy = -382.84968469 energy(sigma->0) = -382.82310758 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.2228302E-01 (-0.5793095E-02) number of electron 184.0000058 magnetization augmentation part 6.1751887 magnetization Broyden mixing: rms(total) = 0.59781E-01 rms(broyden)= 0.59691E-01 rms(prec ) = 0.75760E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2330 2.0114 1.9883 1.0771 1.0771 0.6219 0.6219 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16710.83140816 -Hartree energ DENC = -22975.47659666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04505256 PAW double counting = 19103.19789708 -18958.93212504 entropy T*S EENTRO = 0.04263040 eigenvalues EBANDS = -2224.73750810 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.78753600 eV energy without entropy = -382.83016640 energy(sigma->0) = -382.80174613 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1764587E-01 (-0.9085791E-02) number of electron 184.0000058 magnetization augmentation part 6.1744593 magnetization Broyden mixing: rms(total) = 0.67103E-01 rms(broyden)= 0.66832E-01 rms(prec ) = 0.79938E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2455 2.2777 2.2777 1.1448 1.1448 0.9957 0.4699 0.4080 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16710.83140816 -Hartree energ DENC = -22990.64855362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29147165 PAW double counting = 19089.91969292 -18945.60325444 entropy T*S EENTRO = 0.04062932 eigenvalues EBANDS = -2209.84298972 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.76989013 eV energy without entropy = -382.81051945 energy(sigma->0) = -382.78343324 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.1828560E-01 (-0.6056139E-02) number of electron 184.0000058 magnetization augmentation part 6.1746231 magnetization Broyden mixing: rms(total) = 0.28497E-01 rms(broyden)= 0.28205E-01 rms(prec ) = 0.39748E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2801 2.6202 2.6202 1.0818 1.0818 0.9546 0.9546 0.5861 0.3418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16710.83140816 -Hartree energ DENC = -23006.78116039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.57019150 PAW double counting = 19092.69404638 -18948.33925894 entropy T*S EENTRO = 0.04271199 eigenvalues EBANDS = -2194.01124882 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.75160452 eV energy without entropy = -382.79431651 energy(sigma->0) = -382.76584185 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.6919179E-03 (-0.1611902E-02) number of electron 184.0000058 magnetization augmentation part 6.1714414 magnetization Broyden mixing: rms(total) = 0.19086E-01 rms(broyden)= 0.19033E-01 rms(prec ) = 0.27783E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2725 2.8404 2.6396 1.0848 1.0848 1.0672 0.8747 0.8747 0.6492 0.3369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16710.83140816 -Hartree energ DENC = -23020.68054239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.77369298 PAW double counting = 19076.13751805 -18931.76174075 entropy T*S EENTRO = 0.04243206 eigenvalues EBANDS = -2180.33538630 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.75091261 eV energy without entropy = -382.79334467 energy(sigma->0) = -382.76505663 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.6891641E-02 (-0.1847222E-02) number of electron 184.0000058 magnetization augmentation part 6.1690152 magnetization Broyden mixing: rms(total) = 0.25272E-01 rms(broyden)= 0.25195E-01 rms(prec ) = 0.30779E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2898 3.3918 2.5473 1.2528 1.2528 1.0172 1.0172 0.9340 0.5748 0.5748 0.3350 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16710.83140816 -Hartree energ DENC = -23029.23395677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.86866110 PAW double counting = 19062.84920266 -18918.46652132 entropy T*S EENTRO = 0.04317845 eigenvalues EBANDS = -2171.89148212 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.75780425 eV energy without entropy = -382.80098269 energy(sigma->0) = -382.77219706 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.6722868E-02 (-0.1578369E-02) number of electron 184.0000058 magnetization augmentation part 6.1687795 magnetization Broyden mixing: rms(total) = 0.13851E-01 rms(broyden)= 0.13729E-01 rms(prec ) = 0.17946E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3849 4.0106 2.3975 2.1061 1.0406 1.0406 1.1535 1.1535 0.8968 0.5494 0.5494 0.3355 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16710.83140816 -Hartree energ DENC = -23037.34473360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.93169207 PAW double counting = 19042.33518111 -18897.94255544 entropy T*S EENTRO = 0.04483802 eigenvalues EBANDS = -2163.86206302 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.76452712 eV energy without entropy = -382.80936514 energy(sigma->0) = -382.77947312 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1253210E-01 (-0.5264724E-03) number of electron 184.0000058 magnetization augmentation part 6.1688178 magnetization Broyden mixing: rms(total) = 0.70587E-02 rms(broyden)= 0.70357E-02 rms(prec ) = 0.97569E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4004 4.5674 2.3723 2.3723 1.0645 1.0645 1.1139 1.1139 0.8555 0.8555 0.5446 0.5446 0.3354 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16710.83140816 -Hartree energ DENC = -23045.88658918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.99300324 PAW double counting = 19036.09682837 -18891.70378359 entropy T*S EENTRO = 0.04712565 eigenvalues EBANDS = -2155.39675745 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.77705921 eV energy without entropy = -382.82418486 energy(sigma->0) = -382.79276776 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.6041421E-02 (-0.2787313E-03) number of electron 184.0000058 magnetization augmentation part 6.1687997 magnetization Broyden mixing: rms(total) = 0.72404E-02 rms(broyden)= 0.72283E-02 rms(prec ) = 0.91746E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3372 4.6960 2.3741 2.3741 1.0588 1.0588 1.0879 1.0879 0.7965 0.7965 0.6614 0.5281 0.5281 0.3355 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16710.83140816 -Hartree energ DENC = -23049.03426838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.00309379 PAW double counting = 19034.09793408 -18889.70407989 entropy T*S EENTRO = 0.04952114 eigenvalues EBANDS = -2152.26841512 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.78310063 eV energy without entropy = -382.83262178 energy(sigma->0) = -382.79960768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.3171036E-02 (-0.6131579E-04) number of electron 184.0000058 magnetization augmentation part 6.1689555 magnetization Broyden mixing: rms(total) = 0.67693E-02 rms(broyden)= 0.67621E-02 rms(prec ) = 0.87026E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2895 4.6925 2.3783 2.3783 1.0936 1.0936 1.0900 1.0900 0.8190 0.8190 0.5473 0.5473 0.3354 0.5846 0.5846 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16710.83140816 -Hartree energ DENC = -23050.10172233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.00153636 PAW double counting = 19035.95882168 -18891.56386640 entropy T*S EENTRO = 0.05099646 eigenvalues EBANDS = -2151.20515119 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.78627167 eV energy without entropy = -382.83726813 energy(sigma->0) = -382.80327049 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.2078226E-02 (-0.2206194E-04) number of electron 184.0000058 magnetization augmentation part 6.1687499 magnetization Broyden mixing: rms(total) = 0.68052E-02 rms(broyden)= 0.68010E-02 rms(prec ) = 0.88106E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2807 4.6717 2.3816 2.3816 0.7335 1.1416 1.1416 1.0818 1.0818 0.8311 0.8311 0.7548 0.7548 0.5442 0.5442 0.3354 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16710.83140816 -Hartree energ DENC = -23050.68871416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.00142143 PAW double counting = 19038.60928972 -18894.21458154 entropy T*S EENTRO = 0.05236851 eigenvalues EBANDS = -2150.62124760 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.78834990 eV energy without entropy = -382.84071840 energy(sigma->0) = -382.80580607 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.1713608E-03 (-0.8503804E-05) number of electron 184.0000058 magnetization augmentation part 6.1686417 magnetization Broyden mixing: rms(total) = 0.66615E-02 rms(broyden)= 0.66613E-02 rms(prec ) = 0.86034E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2830 4.7498 2.3957 2.3957 1.2684 1.1738 1.1738 1.0834 1.0834 0.8046 0.8046 0.8687 0.8687 0.5441 0.5441 0.3354 0.4345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16710.83140816 -Hartree energ DENC = -23050.59865068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.00197952 PAW double counting = 19038.97495290 -18894.58045436 entropy T*S EENTRO = 0.05190471 eigenvalues EBANDS = -2150.71102436 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.78817854 eV energy without entropy = -382.84008324 energy(sigma->0) = -382.80548010 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.2480026E-03 (-0.9763367E-05) number of electron 184.0000058 magnetization augmentation part 6.1688046 magnetization Broyden mixing: rms(total) = 0.62149E-02 rms(broyden)= 0.62140E-02 rms(prec ) = 0.80750E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4576 5.4479 2.7774 2.4805 2.4805 1.0879 1.0879 1.1769 1.1769 1.1513 1.0731 1.0731 0.8961 0.8961 0.3354 0.5440 0.5440 0.5499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16710.83140816 -Hartree energ DENC = -23050.71883276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.00219900 PAW double counting = 19038.26845863 -18893.87330527 entropy T*S EENTRO = 0.05109760 eigenvalues EBANDS = -2150.59115749 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.78842654 eV energy without entropy = -382.83952414 energy(sigma->0) = -382.80545907 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 380 total energy-change (2. order) :-0.4819266E-02 (-0.2708954E-03) number of electron 184.0000058 magnetization augmentation part 6.1689082 magnetization Broyden mixing: rms(total) = 0.81332E-02 rms(broyden)= 0.81093E-02 rms(prec ) = 0.90285E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5594 6.0463 3.7690 2.8592 2.2798 1.6524 1.6524 1.2721 0.9368 0.9368 1.0407 1.0407 0.8696 0.8696 0.8673 0.3354 0.5440 0.5440 0.5540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16710.83140816 -Hartree energ DENC = -23051.70508213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.99713379 PAW double counting = 19036.12077301 -18891.72224804 entropy T*S EENTRO = 0.04620973 eigenvalues EBANDS = -2149.60314592 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.79324580 eV energy without entropy = -382.83945554 energy(sigma->0) = -382.80864905 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 380 total energy-change (2. order) :-0.4290666E-02 (-0.2550482E-03) number of electron 184.0000058 magnetization augmentation part 6.1685267 magnetization Broyden mixing: rms(total) = 0.10668E-01 rms(broyden)= 0.10659E-01 rms(prec ) = 0.11304E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5490 6.0659 4.4179 3.0178 2.3219 1.6213 1.6213 0.9915 0.9915 1.2648 1.0055 1.0055 0.9343 0.9343 0.8210 0.5435 0.5435 0.3354 0.5772 0.4162 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16710.83140816 -Hartree energ DENC = -23051.66066696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.98575481 PAW double counting = 19037.34595889 -18892.94648339 entropy T*S EENTRO = 0.04283391 eigenvalues EBANDS = -2149.63804748 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.79753647 eV energy without entropy = -382.84037038 energy(sigma->0) = -382.81181444 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.1093240E-02 (-0.1158562E-03) number of electron 184.0000057 magnetization augmentation part 6.1686367 magnetization Broyden mixing: rms(total) = 0.13525E-01 rms(broyden)= 0.13523E-01 rms(prec ) = 0.14260E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4761 6.1343 3.8166 3.0450 2.3266 1.6030 1.6030 0.9955 0.9955 1.2666 1.0288 1.0288 0.9392 0.9392 0.7999 0.3354 0.5434 0.5434 0.5715 0.5280 0.4783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16710.83140816 -Hartree energ DENC = -23051.17409351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.98162747 PAW double counting = 19037.56866274 -18893.16930666 entropy T*S EENTRO = 0.04102555 eigenvalues EBANDS = -2150.11965906 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.79862971 eV energy without entropy = -382.83965526 energy(sigma->0) = -382.81230489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.8169640E-04 (-0.6584239E-04) number of electron 184.0000057 magnetization augmentation part 6.1687796 magnetization Broyden mixing: rms(total) = 0.14330E-01 rms(broyden)= 0.14329E-01 rms(prec ) = 0.14982E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4771 6.3790 2.4639 2.4639 3.0706 2.3770 1.5309 1.5309 1.0291 1.0291 1.3050 1.0322 1.0322 0.9343 0.9343 0.3354 0.7190 0.6803 0.5431 0.5431 0.5425 0.5425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16710.83140816 -Hartree energ DENC = -23051.76070501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.98414503 PAW double counting = 19038.27621755 -18893.87758623 entropy T*S EENTRO = 0.04271972 eigenvalues EBANDS = -2149.53645284 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.79854801 eV energy without entropy = -382.84126774 energy(sigma->0) = -382.81278792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 396 total energy-change (2. order) : 0.1054575E-03 (-0.2368125E-03) number of electron 184.0000057 magnetization augmentation part 6.1685483 magnetization Broyden mixing: rms(total) = 0.13162E-01 rms(broyden)= 0.13152E-01 rms(prec ) = 0.13920E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4009 6.3706 2.2215 2.2215 3.0760 2.3720 1.5255 1.5255 1.0313 1.0313 1.3074 1.0318 1.0318 0.9408 0.9408 0.3354 0.7141 0.6952 0.5443 0.5443 0.5535 0.5535 0.2520 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16710.83140816 -Hartree energ DENC = -23052.85645837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.98922278 PAW double counting = 19041.91676731 -18897.51976072 entropy T*S EENTRO = 0.04784904 eigenvalues EBANDS = -2148.44917636 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.79844256 eV energy without entropy = -382.84629159 energy(sigma->0) = -382.81439224 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.1484455E-03 (-0.1136640E-03) number of electron 184.0000058 magnetization augmentation part 6.1683782 magnetization Broyden mixing: rms(total) = 0.97814E-02 rms(broyden)= 0.97803E-02 rms(prec ) = 0.10494E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4040 6.6007 2.3916 2.3916 3.2168 2.3802 1.6565 1.0828 1.0828 1.3085 1.3085 0.9899 0.9899 1.0146 1.0146 0.7610 0.3354 0.6270 0.6270 0.5388 0.5388 0.5569 0.5569 0.3209 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16710.83140816 -Hartree energ DENC = -23052.77333532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.98894869 PAW double counting = 19041.80555061 -18897.40841864 entropy T*S EENTRO = 0.04734503 eigenvalues EBANDS = -2148.53179513 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.79859100 eV energy without entropy = -382.84593603 energy(sigma->0) = -382.81437268 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1071537E-02 (-0.5941242E-05) number of electron 184.0000058 magnetization augmentation part 6.1685975 magnetization Broyden mixing: rms(total) = 0.10737E-01 rms(broyden)= 0.10737E-01 rms(prec ) = 0.11428E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4830 7.1966 2.8465 2.8465 3.2767 2.3511 2.0130 1.3637 1.3637 0.9890 0.9890 1.1523 1.1523 1.0078 1.0078 0.8734 0.8313 0.8313 0.3354 0.6709 0.5438 0.5438 0.5437 0.5437 0.3197 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16710.83140816 -Hartree energ DENC = -23052.98992553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.98608030 PAW double counting = 19041.27462791 -18896.87727333 entropy T*S EENTRO = 0.04739700 eigenvalues EBANDS = -2148.31368264 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.79966254 eV energy without entropy = -382.84705954 energy(sigma->0) = -382.81546154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.1775781E-02 (-0.1770837E-03) number of electron 184.0000057 magnetization augmentation part 6.1688975 magnetization Broyden mixing: rms(total) = 0.17123E-01 rms(broyden)= 0.17097E-01 rms(prec ) = 0.18340E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4401 7.2417 2.8614 2.8614 3.3626 2.3432 2.1120 1.4199 1.4199 0.9693 0.9693 1.1395 1.1395 0.9482 0.9482 0.8844 0.8598 0.8598 0.3354 0.6722 0.5437 0.5437 0.5471 0.5471 0.3247 0.1495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16710.83140816 -Hartree energ DENC = -23054.55374939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.98268209 PAW double counting = 19042.44684018 -18898.04960721 entropy T*S EENTRO = 0.05424433 eigenvalues EBANDS = -2146.75496208 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.80143832 eV energy without entropy = -382.85568265 energy(sigma->0) = -382.81951976 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.1443036E-03 (-0.1913721E-03) number of electron 184.0000058 magnetization augmentation part 6.1691123 magnetization Broyden mixing: rms(total) = 0.15830E-01 rms(broyden)= 0.15827E-01 rms(prec ) = 0.16893E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3854 7.2418 2.8613 2.8613 3.3620 2.3433 2.1118 1.4202 1.4202 0.9692 0.9692 1.1397 1.1397 0.9489 0.9489 0.8843 0.8590 0.8590 0.6723 0.3354 0.5437 0.5437 0.5471 0.5471 0.3245 0.0097 0.1565 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16710.83140816 -Hartree energ DENC = -23054.93598117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.98162570 PAW double counting = 19043.27272495 -18898.87587596 entropy T*S EENTRO = 0.05558664 eigenvalues EBANDS = -2146.37277653 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.80158262 eV energy without entropy = -382.85716926 energy(sigma->0) = -382.82011150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.7203727E-05 (-0.2736237E-04) number of electron 184.0000058 magnetization augmentation part 6.1688521 magnetization Broyden mixing: rms(total) = 0.14536E-01 rms(broyden)= 0.14535E-01 rms(prec ) = 0.15613E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3573 7.2865 2.8505 2.8505 3.3486 2.3062 2.1945 1.4298 1.4298 0.9643 0.9643 1.1102 1.1102 0.9355 0.9355 0.9460 0.8652 0.8652 0.6504 0.3354 0.5437 0.5437 0.5525 0.5525 0.3306 0.2602 0.2602 0.2262 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16710.83140816 -Hartree energ DENC = -23054.94588900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.98167983 PAW double counting = 19043.27325769 -18898.87641988 entropy T*S EENTRO = 0.05560781 eigenvalues EBANDS = -2146.36294004 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.80158983 eV energy without entropy = -382.85719764 energy(sigma->0) = -382.82012577 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3709261E-04 (-0.5359840E-06) number of electron 184.0000058 magnetization augmentation part 6.1688485 magnetization Broyden mixing: rms(total) = 0.14634E-01 rms(broyden)= 0.14634E-01 rms(prec ) = 0.15707E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3784 7.3189 2.7928 2.7928 3.4238 2.2520 2.2520 0.9702 0.9702 1.4296 1.4296 0.9157 0.9157 1.1332 1.1332 0.9194 0.9194 0.9405 0.8979 0.8979 0.3354 0.6511 0.5436 0.5436 0.5328 0.5220 0.5220 0.3385 0.3002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16710.83140816 -Hartree energ DENC = -23054.95027880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.98158604 PAW double counting = 19042.93149563 -18898.53436182 entropy T*S EENTRO = 0.05561502 eigenvalues EBANDS = -2146.35879674 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.80162692 eV energy without entropy = -382.85724194 energy(sigma->0) = -382.82016526 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) :-0.1275680E-02 (-0.9716075E-04) number of electron 184.0000058 magnetization augmentation part 6.1691415 magnetization Broyden mixing: rms(total) = 0.19262E-01 rms(broyden)= 0.19261E-01 rms(prec ) = 0.20325E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3343 7.3221 3.4355 2.7891 2.7891 2.2467 2.2467 0.9955 0.9955 1.4341 1.4341 0.9133 0.9133 1.1306 1.1306 0.9128 0.9128 0.9403 0.9065 0.9065 0.6570 0.3354 0.5436 0.5436 0.5237 0.5182 0.5182 0.3386 0.0558 0.3041 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16710.83140816 -Hartree energ DENC = -23054.71519503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.97709284 PAW double counting = 19038.20230612 -18893.80112429 entropy T*S EENTRO = 0.05439604 eigenvalues EBANDS = -2146.59349204 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.80290260 eV energy without entropy = -382.85729864 energy(sigma->0) = -382.82103461 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.8245125E-03 (-0.5049030E-04) number of electron 184.0000058 magnetization augmentation part 6.1692068 magnetization Broyden mixing: rms(total) = 0.22655E-01 rms(broyden)= 0.22655E-01 rms(prec ) = 0.23691E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2969 7.3185 3.4346 2.7913 2.7913 2.2479 2.2479 0.9967 0.9967 1.4339 1.4339 0.9124 0.9124 1.1293 1.1293 0.9100 0.9100 0.9503 0.9027 0.9027 0.6598 0.5436 0.5436 0.5161 0.5161 0.5204 0.3354 0.3385 0.1208 0.1528 0.3091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16710.83140816 -Hartree energ DENC = -23054.61632019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.97468224 PAW double counting = 19036.29794933 -18891.89568407 entropy T*S EENTRO = 0.05363300 eigenvalues EBANDS = -2146.69110118 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.80372711 eV energy without entropy = -382.85736011 energy(sigma->0) = -382.82160478 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1320312E-03 (-0.3387829E-05) number of electron 184.0000058 magnetization augmentation part 6.1691973 magnetization Broyden mixing: rms(total) = 0.22951E-01 rms(broyden)= 0.22951E-01 rms(prec ) = 0.23977E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3251 7.4070 3.4381 2.7292 2.7292 2.3386 2.1044 1.1676 1.1676 1.4947 1.4947 1.1477 1.1477 0.9240 0.9240 0.7444 0.7444 0.9274 0.9274 0.9585 0.9585 0.3392 0.7656 0.7656 0.3354 0.5437 0.5437 0.5215 0.5215 0.5191 0.4650 0.2818 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16710.83140816 -Hartree energ DENC = -23054.60680304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.97439012 PAW double counting = 19036.40235330 -18892.00018743 entropy T*S EENTRO = 0.05351322 eigenvalues EBANDS = -2146.70023906 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.80385914 eV energy without entropy = -382.85737236 energy(sigma->0) = -382.82169688 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) :-0.1014407E-02 (-0.3778665E-04) number of electron 184.0000058 magnetization augmentation part 6.1693523 magnetization Broyden mixing: rms(total) = 0.23833E-01 rms(broyden)= 0.23832E-01 rms(prec ) = 0.24756E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3963 7.8420 4.2927 2.9170 2.9170 2.3955 2.3955 1.1594 1.1594 1.5513 1.5513 1.4228 0.3392 1.0141 1.0141 1.0214 1.0214 1.0776 1.0776 1.0071 0.7580 0.7580 0.8155 0.3354 0.6212 0.6212 0.5437 0.5437 0.5984 0.5984 0.5141 0.5141 0.2838 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16710.83140816 -Hartree energ DENC = -23054.38831452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.97116697 PAW double counting = 19035.31054731 -18890.90734407 entropy T*S EENTRO = 0.05170886 eigenvalues EBANDS = -2146.91575185 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.80487355 eV energy without entropy = -382.85658241 energy(sigma->0) = -382.82210984 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) :-0.2439888E-02 (-0.3430198E-03) number of electron 184.0000058 magnetization augmentation part 6.1695328 magnetization Broyden mixing: rms(total) = 0.25282E-01 rms(broyden)= 0.25267E-01 rms(prec ) = 0.25965E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3968 8.0222 4.4666 2.9620 2.9620 2.5311 2.5311 1.1703 1.1703 1.7046 1.1819 1.1819 1.2578 0.9475 0.9475 1.0594 1.0594 1.0936 1.0936 0.3392 0.9283 0.9283 0.6625 0.6625 0.6976 0.6976 0.3354 0.5438 0.5438 0.5306 0.5306 0.5343 0.5343 0.2838 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16710.83140816 -Hartree energ DENC = -23053.34943935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.96066638 PAW double counting = 19033.01715859 -18888.61134145 entropy T*S EENTRO = 0.04470544 eigenvalues EBANDS = -2147.94217680 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.80731344 eV energy without entropy = -382.85201888 energy(sigma->0) = -382.82221525 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.3747879E-03 (-0.1907036E-03) number of electron 184.0000057 magnetization augmentation part 6.1695534 magnetization Broyden mixing: rms(total) = 0.28291E-01 rms(broyden)= 0.28289E-01 rms(prec ) = 0.29088E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3643 7.9709 4.4678 2.9718 2.9718 2.5396 2.5396 1.8116 1.1810 1.1810 1.3208 1.1521 1.1521 0.3392 0.9711 0.9711 1.0486 1.0486 1.0665 1.0330 0.9454 0.9454 0.6719 0.6719 0.6867 0.6867 0.3354 0.5438 0.5438 0.5345 0.5345 0.5546 0.5080 0.2026 0.2839 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16710.83140816 -Hartree energ DENC = -23053.17618497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.95980898 PAW double counting = 19033.27940388 -18888.87411048 entropy T*S EENTRO = 0.04412856 eigenvalues EBANDS = -2148.11384793 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.80768823 eV energy without entropy = -382.85181678 energy(sigma->0) = -382.82239775 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.4310987E-05 (-0.4300665E-05) number of electron 184.0000057 magnetization augmentation part 6.1695534 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16710.83140816 -Hartree energ DENC = -23053.10637589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.95966365 PAW double counting = 19033.36488713 -18888.95980078 entropy T*S EENTRO = 0.04388777 eigenvalues EBANDS = -2148.18306816 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.80769254 eV energy without entropy = -382.85158030 energy(sigma->0) = -382.82232179 -------------------------------------------------------------------------------------------------------- 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 -57.1854 2 -57.2502 3 -56.9073 4 -57.9370 5 -57.8763 6 -58.3762 7 -92.8495 8 -92.9481 9 -93.1144 10 -92.9412 11 -92.9084 12 -93.5029 13 -93.9851 14 -93.4007 15 -93.0114 16 -93.1442 17 -79.2231 18 -79.6649 19 -79.9081 20 -79.6041 21 -80.1165 22 -80.1309 23 -81.0440 24 -80.6376 25 -72.0379 26 -72.2755 27 -72.4248 28 -72.1405 29 -72.6698 30 -72.2951 31 -41.2445 32 -41.1535 33 -43.2435 34 -41.0251 35 -40.9904 36 -41.0435 37 -41.1669 38 -41.0987 39 -41.1393 40 -44.2291 41 -43.9795 42 -39.8830 43 -39.7995 44 -39.9667 45 -39.9501 46 -39.8648 47 -39.9250 48 -43.0010 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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 10.155 13.503 0.000 -0.003 -0.002 -0.002 0.009 0.005 13.503 17.954 0.001 -0.004 -0.002 -0.002 0.012 0.007 0.000 0.001 -4.296 -0.002 0.001 8.407 0.004 -0.003 -0.003 -0.004 -0.002 -4.291 -0.002 0.004 8.398 0.004 -0.002 -0.002 0.001 -0.002 -4.289 -0.003 0.004 8.395 -0.002 -0.002 8.407 0.004 -0.003 -18.585 -0.008 0.005 0.009 0.012 0.004 8.398 0.004 -0.008 -18.568 -0.007 0.005 0.007 -0.003 0.004 8.395 0.005 -0.007 -18.562 total augmentation occupancy for first ion, spin component: 1 7.231 -3.057 0.053 -0.174 -0.113 0.007 -0.027 -0.018 -3.057 1.319 -0.038 0.139 0.086 -0.004 0.015 0.010 0.053 -0.038 1.594 -0.002 -0.002 0.139 0.005 -0.003 -0.174 0.139 -0.002 1.596 -0.007 0.005 0.129 0.003 -0.113 0.086 -0.002 -0.007 1.598 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0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.2321423 -9.3701391 -10.9240987 2.6291768 -0.3247499 0.1083392 in kB -0.5753850 -1.6680694 -1.9447048 0.4680453 -0.0578119 0.0192865 external PRESSURE = -1.3960531 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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----------------------------------------------------------------------------------- 11.14215 11.61192 6.16928 0.029100 -0.028250 0.012508 11.01273 9.37291 8.35018 -0.000504 -0.033407 0.013331 13.86669 10.15620 5.88718 -0.746594 0.182534 0.043331 18.58929 12.24459 5.27537 0.440971 0.158082 -0.068794 17.61904 10.35418 7.56113 0.155496 -0.036830 0.047999 18.95571 14.35497 7.58111 -0.022315 0.012192 0.011269 10.44626 11.07538 7.82896 0.028150 0.057541 -0.022865 12.99948 11.79406 6.10344 -0.238158 0.230465 0.013491 7.28323 11.13044 8.34339 0.086826 0.064054 -0.033365 6.01871 9.40380 10.46763 0.020723 -0.013518 0.042682 6.70967 8.21634 7.72994 0.000175 -0.043719 -0.008293 17.33868 10.99664 5.83848 0.744062 -0.268262 0.008563 18.41452 14.01361 5.82355 0.081081 -0.090565 -0.002427 17.11620 8.49581 3.73523 0.084341 0.036142 0.074898 16.18399 5.80840 4.73526 0.008734 -0.032220 -0.096945 19.13109 6.42757 4.76083 -0.039190 0.024354 -0.016345 10.83901 12.21192 8.96943 0.034066 -0.018860 -0.035524 8.79680 11.04009 7.72499 -0.097796 -0.004720 0.027322 13.37578 12.53141 7.58659 0.111128 -0.131176 -0.187163 13.36862 12.86849 4.85997 0.115745 -0.233817 0.245490 15.92773 11.78818 5.75239 -0.672015 1.982170 -0.100616 17.31091 9.70831 4.82927 0.032230 0.019266 -0.012294 16.76368 14.31320 5.65031 0.012046 0.082086 0.003985 19.24601 15.00062 4.77634 -0.068879 -0.024873 -0.018981 6.69238 9.56944 8.85632 -0.004655 -0.013831 0.000935 6.52734 8.64197 6.07430 -0.012765 -0.017307 -0.006528 4.50557 10.18464 10.76972 0.013223 -0.009722 0.012832 17.49455 6.93557 4.38139 -0.007037 0.012488 0.016879 20.36335 7.35084 3.99331 0.021436 0.035495 -0.019546 15.46636 4.94531 3.42950 0.015164 0.028286 0.115058 10.84474 10.89486 5.38532 -0.003726 0.013062 0.024973 10.67342 12.57753 5.91410 0.022413 -0.001489 0.008105 11.73512 12.57943 8.82495 -0.043898 -0.017592 0.000699 10.75230 8.60094 7.61011 0.006707 0.022309 0.014689 10.54114 9.09624 9.30572 0.007461 0.008097 -0.022799 12.10270 9.34782 8.49840 -0.029731 -0.001516 -0.000735 14.91092 10.34126 5.84122 0.393507 -0.122807 0.016504 13.62254 9.71844 4.92816 -0.489061 -0.501674 -0.356326 13.71791 9.48366 6.71580 -0.523421 -0.626147 0.358379 14.30284 12.81259 7.68413 -0.135488 -0.108120 0.042517 14.32544 12.90147 4.66576 -0.378504 -0.113687 -0.198957 7.23150 12.01587 9.54749 0.000096 -0.004292 -0.008921 6.41702 11.69450 7.26882 -0.002725 -0.002168 0.000745 5.81767 7.94179 10.68214 0.005631 0.009605 -0.001739 6.96539 9.98773 11.45849 -0.000213 -0.000558 -0.007539 8.00834 7.48514 7.81752 -0.006954 0.004490 0.001175 5.58182 7.32201 8.12885 0.007363 0.016574 -0.003992 7.33718 8.93260 5.53269 0.019228 0.009154 -0.013235 5.68667 9.10753 5.74071 -0.004598 0.011538 -0.004170 4.48278 11.17649 10.99519 0.001030 0.034292 0.005055 3.66487 9.90963 10.26659 -0.023625 -0.006298 -0.014707 19.58471 11.87878 5.55612 0.312699 0.059823 -0.041456 18.55867 12.25976 4.17091 0.022092 -0.015015 -0.003460 15.89573 12.78730 5.68199 0.789385 -0.688473 0.126554 18.58237 9.82412 7.60041 0.025433 -0.048615 0.091154 16.83587 9.64447 7.86491 -0.023857 0.007531 -0.043294 17.64692 11.16539 8.30442 0.001713 0.005061 -0.005959 18.79823 15.41036 7.85398 0.000281 0.003483 0.004287 20.02331 14.12686 7.72175 0.001056 -0.003700 -0.006227 18.38691 13.74378 8.29797 0.000503 -0.000765 -0.001625 16.45289 15.22991 5.60687 -0.022955 0.090329 -0.011337 19.78149 15.71479 5.15154 0.026285 0.046190 0.014287 15.68984 8.45847 3.30562 -0.043089 0.003757 -0.011077 17.99575 8.81835 2.57491 -0.008897 0.004415 -0.003416 16.78471 4.79463 5.65161 0.001423 -0.002886 0.015847 15.08248 6.56941 5.38305 -0.025521 0.022839 0.018984 19.40940 6.54944 6.22290 0.007541 0.003927 0.011973 19.24458 4.99952 4.33882 0.010284 -0.001870 -0.001277 20.76004 8.16821 4.44829 -0.003254 -0.023802 -0.016351 20.45191 7.41112 2.98216 -0.007319 0.001084 0.028740 14.80337 5.41185 2.81632 -0.040731 0.022642 -0.037614 15.99069 4.23784 2.92177 0.030644 -0.032805 -0.029343 ----------------------------------------------------------------------------------- total drift: 0.001174 -0.030719 0.026480 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -382.8076925377 eV energy without entropy= -382.8515803033 energy(sigma->0) = -382.82232179 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.497 0.013 2.181 2 0.673 1.508 0.017 2.198 3 0.680 1.548 0.019 2.247 4 0.673 1.505 0.013 2.192 5 0.672 1.508 0.017 2.197 6 0.671 1.505 0.017 2.193 7 0.666 0.957 0.332 1.956 8 0.674 0.945 0.300 1.919 9 0.673 0.965 0.274 1.913 10 0.679 0.982 0.236 1.897 11 0.680 0.981 0.236 1.897 12 0.667 0.987 0.364 2.018 13 0.672 0.957 0.315 1.944 14 0.672 0.964 0.276 1.912 15 0.678 0.981 0.236 1.896 16 0.679 0.979 0.239 1.897 17 1.246 2.954 0.011 4.210 18 1.233 2.980 0.004 4.217 19 1.245 2.940 0.010 4.195 20 1.249 2.928 0.011 4.188 21 1.244 2.983 0.009 4.236 22 1.230 2.989 0.004 4.222 23 1.240 2.958 0.010 4.208 24 1.245 2.945 0.011 4.201 25 0.975 2.183 0.006 3.164 26 0.961 2.238 0.014 3.213 27 0.964 2.228 0.014 3.206 28 0.974 2.195 0.006 3.174 29 0.960 2.243 0.014 3.216 30 0.962 2.235 0.014 3.211 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.149 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.170 0.003 0.000 0.173 38 0.165 0.002 0.000 0.167 39 0.166 0.002 0.000 0.169 40 0.154 0.006 0.000 0.160 41 0.154 0.006 0.000 0.160 42 0.152 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.151 0.001 0.000 0.152 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.161 0.002 0.000 0.163 53 0.158 0.002 0.000 0.160 54 0.141 0.006 0.000 0.147 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.153 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.152 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.166 -------------------------------------------------- tot 33.11 55.88 3.05 92.04 total amount of memory used by VASP MPI-rank0 1508450. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7972. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 360.490 User time (sec): 353.949 System time (sec): 6.541 Elapsed time (sec): 360.576 Maximum memory used (kb): 2969996. Average memory used (kb): N/A Minor page faults: 291095 Major page faults: 0 Voluntary context switches: 4141