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 13:21:26 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 0.201 0.528 0.306- 31 1.12 32 1.13 8 1.88 7 1.93 2 0.251 0.400 0.246- 36 1.04 35 1.09 34 1.10 7 1.83 3 0.120 0.458 0.202- 37 1.13 38 1.13 39 1.14 8 1.91 4 0.582 0.649 0.512- 5 0.462 0.584 0.311- 45 1.14 6 0.606 0.780 0.516- 58 1.05 60 1.07 59 1.11 13 1.51 7 0.256 0.491 0.263- 17 1.72 2 1.83 18 1.85 1 1.93 8 0.155 0.537 0.222- 19 1.73 20 1.73 1 1.88 3 1.91 9 0.364 0.552 0.353- 42 1.54 43 1.57 25 2.13 18 2.16 10 0.493 0.498 0.474- 11 0.366 0.434 0.478- 47 1.52 26 1.73 25 1.99 12 0.570 0.565 0.405- 50 1.19 53 1.20 22 1.90 13 0.630 0.727 0.463- 6 1.51 60 1.66 23 1.78 24 2.09 14 0.640 0.410 0.459- 64 1.49 28 1.61 63 1.65 15 2.48 15 0.593 0.319 0.398- 28 1.38 65 1.55 66 1.64 30 1.65 14 2.48 16 0.576 0.375 0.586- 67 1.43 68 1.57 29 1.60 28 1.88 17 0.270 0.543 0.177- 33 1.08 7 1.72 18 0.309 0.485 0.325- 7 1.85 9 2.16 19 0.178 0.555 0.119- 40 0.90 8 1.73 20 0.118 0.603 0.234- 41 0.93 8 1.73 21 0.651 0.555 0.240- 22 0.586 0.488 0.471- 53 1.01 12 1.90 23 0.651 0.698 0.359- 61 1.10 13 1.78 24 0.694 0.703 0.510- 13 2.09 25 0.410 0.502 0.439- 55 1.07 11 1.99 9 2.13 26 0.330 0.475 0.548- 49 1.06 48 1.11 11 1.73 27 0.640 0.549 0.577- 28 0.600 0.358 0.472- 15 1.38 14 1.61 16 1.88 29 0.608 0.387 0.669- 69 1.07 70 1.10 16 1.60 30 0.625 0.258 0.361- 72 1.01 71 1.01 15 1.65 31 0.186 0.499 0.363- 1 1.12 32 0.204 0.581 0.330- 1 1.13 33 0.240 0.547 0.139- 17 1.08 34 0.247 0.381 0.315- 2 1.10 35 0.283 0.384 0.221- 2 1.09 36 0.225 0.384 0.206- 2 1.04 37 0.093 0.462 0.151- 3 1.13 38 0.105 0.435 0.265- 3 1.13 39 0.145 0.420 0.176- 3 1.14 40 0.163 0.583 0.082- 19 0.90 41 0.091 0.599 0.263- 20 0.93 42 0.375 0.565 0.254- 9 1.54 43 0.337 0.609 0.400- 9 1.57 44 0.468 0.300 0.507- 45 0.484 0.627 0.331- 5 1.14 46 0.336 0.398 0.380- 47 0.407 0.390 0.495- 11 1.52 48 0.295 0.476 0.522- 26 1.11 49 0.357 0.493 0.589- 26 1.06 50 0.600 0.567 0.354- 12 1.19 51 0.711 0.532 0.815- 52 0.598 0.618 0.590- 53 0.597 0.527 0.433- 22 1.01 12 1.20 54 0.663 0.644 0.299- 55 0.420 0.456 0.409- 25 1.07 56 0.416 0.616 0.137- 57 0.501 0.742 0.377- 58 0.611 0.825 0.483- 6 1.05 59 0.612 0.777 0.589- 6 1.11 60 0.579 0.746 0.498- 6 1.07 13 1.66 61 0.665 0.749 0.345- 23 1.10 62 0.702 0.775 0.522- 63 0.664 0.425 0.361- 14 1.65 64 0.683 0.417 0.510- 14 1.49 65 0.546 0.292 0.424- 15 1.55 66 0.578 0.362 0.310- 15 1.64 67 0.539 0.416 0.559- 16 1.43 68 0.563 0.300 0.594- 16 1.57 69 0.622 0.436 0.679- 29 1.07 70 0.635 0.351 0.675- 29 1.10 71 0.650 0.268 0.317- 30 1.01 72 0.636 0.226 0.407- 30 1.01 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) 0.200577920 0.527600500 0.306136230 0.250882690 0.400152670 0.246256360 0.119976780 0.457946600 0.202214160 0.581674090 0.648535270 0.511856510 0.461983910 0.583801240 0.310619450 0.605688590 0.779501380 0.516188720 0.255931320 0.490628080 0.262641140 0.154535290 0.537038990 0.221867210 0.363805470 0.551884380 0.352775660 0.493095590 0.498004090 0.473947290 0.366150350 0.433685970 0.478389700 0.570064580 0.565498170 0.404928280 0.630051900 0.726878450 0.463106250 0.640243130 0.410011550 0.458631140 0.592987530 0.318802100 0.397835510 0.576037230 0.375337220 0.585772520 0.270420090 0.542968490 0.176815060 0.308987230 0.484840680 0.325362160 0.177678690 0.554731850 0.119202220 0.118128200 0.603212900 0.234352720 0.650747630 0.555393270 0.240128390 0.586411490 0.488069320 0.470855180 0.651374900 0.698345200 0.359392250 0.693602770 0.703080700 0.509813790 0.409739630 0.502333200 0.438883650 0.329902760 0.475481630 0.548409390 0.640249950 0.548890390 0.577025580 0.599929540 0.358203070 0.472435620 0.608191560 0.387489840 0.668922300 0.624879740 0.257928320 0.360558760 0.186188500 0.498610620 0.362824140 0.203548130 0.581147090 0.329639910 0.239741920 0.546612920 0.139009150 0.247310710 0.380589870 0.314635900 0.283289170 0.383878160 0.220758160 0.224869050 0.383773330 0.205664100 0.092764870 0.462023240 0.150761240 0.104830310 0.435473410 0.264521150 0.145041770 0.420021500 0.176349630 0.163467370 0.582720000 0.082100190 0.090992490 0.598575740 0.263378260 0.375317030 0.564814630 0.254053910 0.336881990 0.608999840 0.400029250 0.468382830 0.300367730 0.506542290 0.484098450 0.627354730 0.330866990 0.335954130 0.398144760 0.380223650 0.406734900 0.390238410 0.495028890 0.295226540 0.476040190 0.521681220 0.356530040 0.493140850 0.588981740 0.600300130 0.566976380 0.353979260 0.711002090 0.532424920 0.814766140 0.597710790 0.618414630 0.589977210 0.597224210 0.526579790 0.433011830 0.663401180 0.644475430 0.299298780 0.420332590 0.456299570 0.409150510 0.416258440 0.616259830 0.136598890 0.500627770 0.741667630 0.376565320 0.611092280 0.824895200 0.483009150 0.611825570 0.776873130 0.589218940 0.579227500 0.746303230 0.497738590 0.664695440 0.748594230 0.345186360 0.701981640 0.775480730 0.521968980 0.663972010 0.425227070 0.361384530 0.682607250 0.417083520 0.510228870 0.546235150 0.292445850 0.423811750 0.577998800 0.361919960 0.309893590 0.539223490 0.416069590 0.559337230 0.563427950 0.299639980 0.593983850 0.622460770 0.436071950 0.679299280 0.635188800 0.350548220 0.674833900 0.649687280 0.268460270 0.317005710 0.636096070 0.225789930 0.407187410 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) 0.20057792 0.52760050 0.30613623 0.25088269 0.40015267 0.24625636 0.11997678 0.45794660 0.20221416 0.58167409 0.64853527 0.51185651 0.46198391 0.58380124 0.31061945 0.60568859 0.77950138 0.51618872 0.25593132 0.49062808 0.26264114 0.15453529 0.53703899 0.22186721 0.36380547 0.55188438 0.35277566 0.49309559 0.49800409 0.47394729 0.36615035 0.43368597 0.47838970 0.57006458 0.56549817 0.40492828 0.63005190 0.72687845 0.46310625 0.64024313 0.41001155 0.45863114 0.59298753 0.31880210 0.39783551 0.57603723 0.37533722 0.58577252 0.27042009 0.54296849 0.17681506 0.30898723 0.48484068 0.32536216 0.17767869 0.55473185 0.11920222 0.11812820 0.60321290 0.23435272 0.65074763 0.55539327 0.24012839 0.58641149 0.48806932 0.47085518 0.65137490 0.69834520 0.35939225 0.69360277 0.70308070 0.50981379 0.40973963 0.50233320 0.43888365 0.32990276 0.47548163 0.54840939 0.64024995 0.54889039 0.57702558 0.59992954 0.35820307 0.47243562 0.60819156 0.38748984 0.66892230 0.62487974 0.25792832 0.36055876 0.18618850 0.49861062 0.36282414 0.20354813 0.58114709 0.32963991 0.23974192 0.54661292 0.13900915 0.24731071 0.38058987 0.31463590 0.28328917 0.38387816 0.22075816 0.22486905 0.38377333 0.20566410 0.09276487 0.46202324 0.15076124 0.10483031 0.43547341 0.26452115 0.14504177 0.42002150 0.17634963 0.16346737 0.58272000 0.08210019 0.09099249 0.59857574 0.26337826 0.37531703 0.56481463 0.25405391 0.33688199 0.60899984 0.40002925 0.46838283 0.30036773 0.50654229 0.48409845 0.62735473 0.33086699 0.33595413 0.39814476 0.38022365 0.40673490 0.39023841 0.49502889 0.29522654 0.47604019 0.52168122 0.35653004 0.49314085 0.58898174 0.60030013 0.56697638 0.35397926 0.71100209 0.53242492 0.81476614 0.59771079 0.61841463 0.58997721 0.59722421 0.52657979 0.43301183 0.66340118 0.64447543 0.29929878 0.42033259 0.45629957 0.40915051 0.41625844 0.61625983 0.13659889 0.50062777 0.74166763 0.37656532 0.61109228 0.82489520 0.48300915 0.61182557 0.77687313 0.58921894 0.57922750 0.74630323 0.49773859 0.66469544 0.74859423 0.34518636 0.70198164 0.77548073 0.52196898 0.66397201 0.42522707 0.36138453 0.68260725 0.41708352 0.51022887 0.54623515 0.29244585 0.42381175 0.57799880 0.36191996 0.30989359 0.53922349 0.41606959 0.55933723 0.56342795 0.29963998 0.59398385 0.62246077 0.43607195 0.67929928 0.63518880 0.35054822 0.67483390 0.64968728 0.26846027 0.31700571 0.63609607 0.22578993 0.40718741 position of ions in cartesian coordinates (Angst): 6.01733760 10.55201000 4.59204345 7.52648070 8.00305340 3.69384540 3.59930340 9.15893200 3.03321240 17.45022270 12.97070540 7.67784765 13.85951730 11.67602480 4.65929175 18.17065770 15.59002760 7.74283080 7.67793960 9.81256160 3.93961710 4.63605870 10.74077980 3.32800815 10.91416410 11.03768760 5.29163490 14.79286770 9.96008180 7.10920935 10.98451050 8.67371940 7.17584550 17.10193740 11.30996340 6.07392420 18.90155700 14.53756900 6.94659375 19.20729390 8.20023100 6.87946710 17.78962590 6.37604200 5.96753265 17.28111690 7.50674440 8.78658780 8.11260270 10.85936980 2.65222590 9.26961690 9.69681360 4.88043240 5.33036070 11.09463700 1.78803330 3.54384600 12.06425800 3.51529080 19.52242890 11.10786540 3.60192585 17.59234470 9.76138640 7.06282770 19.54124700 13.96690400 5.39088375 20.80808310 14.06161400 7.64720685 12.29218890 10.04666400 6.58325475 9.89708280 9.50963260 8.22614085 19.20749850 10.97780780 8.65538370 17.99788620 7.16406140 7.08653430 18.24574680 7.74979680 10.03383450 18.74639220 5.15856640 5.40838140 5.58565500 9.97221240 5.44236210 6.10644390 11.62294180 4.94459865 7.19225760 10.93225840 2.08513725 7.41932130 7.61179740 4.71953850 8.49867510 7.67756320 3.31137240 6.74607150 7.67546660 3.08496150 2.78294610 9.24046480 2.26141860 3.14490930 8.70946820 3.96781725 4.35125310 8.40043000 2.64524445 4.90402110 11.65440000 1.23150285 2.72977470 11.97151480 3.95067390 11.25951090 11.29629260 3.81080865 10.10645970 12.17999680 6.00043875 14.05148490 6.00735460 7.59813435 14.52295350 12.54709460 4.96300485 10.07862390 7.96289520 5.70335475 12.20204700 7.80476820 7.42543335 8.85679620 9.52080380 7.82521830 10.69590120 9.86281700 8.83472610 18.00900390 11.33952760 5.30968890 21.33006270 10.64849840 12.22149210 17.93132370 12.36829260 8.84965815 17.91672630 10.53159580 6.49517745 19.90203540 12.88950860 4.48948170 12.60997770 9.12599140 6.13725765 12.48775320 12.32519660 2.04898335 15.01883310 14.83335260 5.64847980 18.33276840 16.49790400 7.24513725 18.35476710 15.53746260 8.83828410 17.37682500 14.92606460 7.46607885 19.94086320 14.97188460 5.17779540 21.05944920 15.50961460 7.82953470 19.91916030 8.50454140 5.42076795 20.47821750 8.34167040 7.65343305 16.38705450 5.84891700 6.35717625 17.33996400 7.23839920 4.64840385 16.17670470 8.32139180 8.39005845 16.90283850 5.99279960 8.90975775 18.67382310 8.72143900 10.18948920 19.05566400 7.01096440 10.12250850 19.49061840 5.36920540 4.75508565 19.08288210 4.51579860 6.10781115 -------------------------------------------------------------------------------------------------------- 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 563034. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8002. 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 1428 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1361146E+04 (-0.4340797E+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 = 12860.02707199 -Hartree energ DENC = -18524.73792837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 411.92324060 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.03870103 eigenvalues EBANDS = -1031.87773920 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1361.14589618 eV energy without entropy = 1361.18459720 energy(sigma->0) = 1361.15879652 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1130071E+04 (-0.1068239E+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 = 12860.02707199 -Hartree energ DENC = -18524.73792837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 411.92324060 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.01997757 eigenvalues EBANDS = -2161.96742878 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 231.07493005 eV energy without entropy = 231.09490762 energy(sigma->0) = 231.08158924 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.5149920E+03 (-0.4996708E+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 = 12860.02707199 -Hartree energ DENC = -18524.73792837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 411.92324060 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02527420 eigenvalues EBANDS = -2677.00464733 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -283.91703672 eV energy without entropy = -283.94231092 energy(sigma->0) = -283.92546145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7170906E+02 (-0.6950164E+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 = 12860.02707199 -Hartree energ DENC = -18524.73792837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 411.92324060 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.02637425 eigenvalues EBANDS = -2748.66206185 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.62609970 eV energy without entropy = -355.59972544 energy(sigma->0) = -355.61730828 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2442000E+01 (-0.2405641E+01) number of electron 184.0000112 magnetization augmentation part 7.5826863 magnetization Broyden mixing: rms(total) = 0.42557E+01 rms(broyden)= 0.42528E+01 rms(prec ) = 0.44700E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12860.02707199 -Hartree energ DENC = -18524.73792837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 411.92324060 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00890024 eigenvalues EBANDS = -2751.12153631 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -358.06810014 eV energy without entropy = -358.05919991 energy(sigma->0) = -358.06513340 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.7026126E+01 (-0.2819304E+02) number of electron 184.0000014 magnetization augmentation part 4.1793785 magnetization Broyden mixing: rms(total) = 0.42975E+01 rms(broyden)= 0.42951E+01 rms(prec ) = 0.46940E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5052 0.5052 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12860.02707199 -Hartree energ DENC = -18949.95661835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 435.38320596 PAW double counting = 9333.40270008 -9187.28428669 entropy T*S EENTRO = -0.00115931 eigenvalues EBANDS = -2337.85459319 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -351.04197391 eV energy without entropy = -351.04081460 energy(sigma->0) = -351.04158748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2539089E+02 (-0.8708487E+01) number of electron 184.0000074 magnetization augmentation part 5.4633803 magnetization Broyden mixing: rms(total) = 0.23503E+01 rms(broyden)= 0.23480E+01 rms(prec ) = 0.25763E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6432 0.9254 0.3611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12860.02707199 -Hartree energ DENC = -18913.00387687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 434.25984972 PAW double counting = 10670.86922394 -10524.12869085 entropy T*S EENTRO = -0.00447456 eigenvalues EBANDS = -2348.91189097 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -325.65108201 eV energy without entropy = -325.64660745 energy(sigma->0) = -325.64959049 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6748187E+01 (-0.8869317E+01) number of electron 184.0000076 magnetization augmentation part 5.2868112 magnetization Broyden mixing: rms(total) = 0.23428E+01 rms(broyden)= 0.23413E+01 rms(prec ) = 0.26322E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5828 1.0334 0.4197 0.2954 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12860.02707199 -Hartree energ DENC = -18947.12527865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 437.28765909 PAW double counting = 12519.27754720 -12372.67278665 entropy T*S EENTRO = 0.04991405 eigenvalues EBANDS = -2310.98872758 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -318.90289497 eV energy without entropy = -318.95280902 energy(sigma->0) = -318.91953298 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1025439E+01 (-0.1097575E+02) number of electron 184.0000069 magnetization augmentation part 5.0499094 magnetization Broyden mixing: rms(total) = 0.24596E+01 rms(broyden)= 0.24563E+01 rms(prec ) = 0.26859E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6343 1.3855 0.6492 0.3254 0.1772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12860.02707199 -Hartree energ DENC = -18976.51673918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 438.91723145 PAW double counting = 13282.87882789 -13136.45968574 entropy T*S EENTRO = -0.05570472 eigenvalues EBANDS = -2281.91016346 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -317.87745618 eV energy without entropy = -317.82175146 energy(sigma->0) = -317.85888794 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3542761E+01 (-0.4373498E+01) number of electron 184.0000083 magnetization augmentation part 5.4794886 magnetization Broyden mixing: rms(total) = 0.15390E+01 rms(broyden)= 0.15364E+01 rms(prec ) = 0.17069E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6416 1.5749 0.5990 0.5990 0.2176 0.2176 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12860.02707199 -Hartree energ DENC = -19011.14235755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 441.08776934 PAW double counting = 14462.61369111 -14316.25375058 entropy T*S EENTRO = 0.00583147 eigenvalues EBANDS = -2245.91465647 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -314.33469509 eV energy without entropy = -314.34052656 energy(sigma->0) = -314.33663891 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.5442129E+00 (-0.4102179E+01) number of electron 184.0000061 magnetization augmentation part 5.0721063 magnetization Broyden mixing: rms(total) = 0.14210E+01 rms(broyden)= 0.14186E+01 rms(prec ) = 0.15672E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6440 1.7680 0.8539 0.5624 0.2907 0.1944 0.1944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12860.02707199 -Hartree energ DENC = -19042.30939271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 442.39531010 PAW double counting = 15051.93034104 -14905.69232815 entropy T*S EENTRO = 0.01186387 eigenvalues EBANDS = -2215.39505390 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -313.79048216 eV energy without entropy = -313.80234602 energy(sigma->0) = -313.79443678 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1502972E+01 (-0.1894672E+01) number of electron 184.0000063 magnetization augmentation part 4.9387689 magnetization Broyden mixing: rms(total) = 0.15417E+01 rms(broyden)= 0.15384E+01 rms(prec ) = 0.16942E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6337 1.9201 0.9964 0.4679 0.4679 0.2448 0.1696 0.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12860.02707199 -Hartree energ DENC = -19058.99626066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 443.33698996 PAW double counting = 15493.05128943 -15346.86428393 entropy T*S EENTRO = -0.12563502 eigenvalues EBANDS = -2197.95838762 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -312.28751026 eV energy without entropy = -312.16187524 energy(sigma->0) = -312.24563192 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1477230E+01 (-0.4830594E+00) number of electron 184.0000056 magnetization augmentation part 4.9686430 magnetization Broyden mixing: rms(total) = 0.78895E+00 rms(broyden)= 0.78640E+00 rms(prec ) = 0.86712E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6332 1.9950 1.0778 0.5376 0.5376 0.3650 0.1901 0.1901 0.1729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12860.02707199 -Hartree energ DENC = -19069.49423531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 443.83553064 PAW double counting = 15755.89277708 -15609.68007548 entropy T*S EENTRO = -0.06593854 eigenvalues EBANDS = -2186.56711583 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -310.81027986 eV energy without entropy = -310.74434132 energy(sigma->0) = -310.78830034 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5659321E-01 (-0.8700347E-01) number of electron 184.0000076 magnetization augmentation part 5.2366740 magnetization Broyden mixing: rms(total) = 0.82271E+00 rms(broyden)= 0.82071E+00 rms(prec ) = 0.92258E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6059 2.0101 1.0475 0.7571 0.4832 0.3679 0.2212 0.2041 0.2041 0.1580 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12860.02707199 -Hartree energ DENC = -19070.92654815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 444.11477323 PAW double counting = 15867.62705872 -15721.34051427 entropy T*S EENTRO = -0.00447284 eigenvalues EBANDS = -2185.49276092 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -310.75368665 eV energy without entropy = -310.74921381 energy(sigma->0) = -310.75219570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.6714670E-02 (-0.6156635E+00) number of electron 184.0000053 magnetization augmentation part 4.9252085 magnetization Broyden mixing: rms(total) = 0.10626E+01 rms(broyden)= 0.10607E+01 rms(prec ) = 0.11852E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6318 2.0903 1.3787 0.6989 0.6989 0.3794 0.3794 0.1913 0.1913 0.1807 0.1292 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12860.02707199 -Hartree energ DENC = -19079.74180470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 444.16472812 PAW double counting = 15923.75744669 -15777.44863703 entropy T*S EENTRO = -0.03546410 eigenvalues EBANDS = -2176.72544788 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -310.76040132 eV energy without entropy = -310.72493722 energy(sigma->0) = -310.74857995 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.6886879E-01 (-0.4759620E+00) number of electron 184.0000076 magnetization augmentation part 5.2169331 magnetization Broyden mixing: rms(total) = 0.91318E+00 rms(broyden)= 0.91026E+00 rms(prec ) = 0.10112E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6019 2.1260 1.3476 0.7336 0.7336 0.3927 0.3927 0.2313 0.1888 0.1888 0.1760 0.1095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12860.02707199 -Hartree energ DENC = -19082.83672960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 444.24451722 PAW double counting = 15963.72403878 -15817.34999029 entropy T*S EENTRO = -0.12201843 eigenvalues EBANDS = -2173.62012780 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -310.69153253 eV energy without entropy = -310.56951410 energy(sigma->0) = -310.65085972 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1912775E+00 (-0.7990113E-01) number of electron 184.0000076 magnetization augmentation part 5.2218785 magnetization Broyden mixing: rms(total) = 0.66478E+00 rms(broyden)= 0.66444E+00 rms(prec ) = 0.74069E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6026 2.2233 1.3357 0.7028 0.7028 0.5141 0.5141 0.4023 0.2112 0.1829 0.1829 0.1416 0.1173 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12860.02707199 -Hartree energ DENC = -19087.34255761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 444.32184816 PAW double counting = 15982.67735685 -15836.30755088 entropy T*S EENTRO = -0.12760625 eigenvalues EBANDS = -2168.99052290 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -310.50025505 eV energy without entropy = -310.37264880 energy(sigma->0) = -310.45771964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.3283075E-01 (-0.2241836E+00) number of electron 184.0000058 magnetization augmentation part 4.9701490 magnetization Broyden mixing: rms(total) = 0.53586E+00 rms(broyden)= 0.53386E+00 rms(prec ) = 0.59178E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6112 2.2177 1.5530 1.0083 0.6407 0.6407 0.3912 0.3912 0.2919 0.1967 0.1804 0.1804 0.1264 0.1264 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12860.02707199 -Hartree energ DENC = -19094.00937708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 444.50216732 PAW double counting = 16018.49153618 -15872.12345596 entropy T*S EENTRO = -0.15711295 eigenvalues EBANDS = -2162.43995939 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -310.46742430 eV energy without entropy = -310.31031135 energy(sigma->0) = -310.41505332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) : 0.7054348E-01 (-0.2228653E-01) number of electron 184.0000063 magnetization augmentation part 5.0595259 magnetization Broyden mixing: rms(total) = 0.25178E+00 rms(broyden)= 0.25125E+00 rms(prec ) = 0.28219E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6413 2.1683 1.9345 1.0771 0.7033 0.7033 0.4686 0.4082 0.4082 0.2948 0.1813 0.1813 0.1927 0.1331 0.1230 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12860.02707199 -Hartree energ DENC = -19097.39271202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 444.52230753 PAW double counting = 16008.55197586 -15862.16472140 entropy T*S EENTRO = -0.16867915 eigenvalues EBANDS = -2159.01382923 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -310.39688082 eV energy without entropy = -310.22820167 energy(sigma->0) = -310.34065444 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7219011E-02 (-0.1378656E-01) number of electron 184.0000064 magnetization augmentation part 5.0328058 magnetization Broyden mixing: rms(total) = 0.23261E+00 rms(broyden)= 0.23217E+00 rms(prec ) = 0.25948E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6308 2.1381 2.1381 1.0331 0.7987 0.6474 0.6474 0.3954 0.3954 0.2886 0.1823 0.1823 0.1958 0.1611 0.1345 0.1234 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12860.02707199 -Hartree energ DENC = -19102.73440652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 444.59934152 PAW double counting = 15996.91065242 -15850.50518289 entropy T*S EENTRO = -0.18353626 eigenvalues EBANDS = -2153.75974568 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -310.40409983 eV energy without entropy = -310.22056357 energy(sigma->0) = -310.34292108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1165010E-01 (-0.1065099E-01) number of electron 184.0000068 magnetization augmentation part 5.1492504 magnetization Broyden mixing: rms(total) = 0.34789E+00 rms(broyden)= 0.34667E+00 rms(prec ) = 0.38154E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6542 2.3368 2.3368 1.0293 1.0293 0.6476 0.6476 0.4191 0.4191 0.4078 0.2791 0.1815 0.1815 0.1904 0.1329 0.1229 0.1061 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12860.02707199 -Hartree energ DENC = -19104.82629463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 444.59172235 PAW double counting = 15985.61988835 -15839.20459434 entropy T*S EENTRO = -0.15347388 eigenvalues EBANDS = -2151.71177538 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -310.41574994 eV energy without entropy = -310.26227606 energy(sigma->0) = -310.36459198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) : 0.1398625E-01 (-0.4412260E-02) number of electron 184.0000066 magnetization augmentation part 5.0921486 magnetization Broyden mixing: rms(total) = 0.11082E+00 rms(broyden)= 0.11009E+00 rms(prec ) = 0.12526E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6438 2.3678 2.3678 1.0820 1.0820 0.6435 0.6435 0.4099 0.4099 0.3904 0.3210 0.3064 0.1815 0.1815 0.1917 0.1332 0.1223 0.1110 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12860.02707199 -Hartree energ DENC = -19109.53269195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 444.64732224 PAW double counting = 15976.26790786 -15829.84482140 entropy T*S EENTRO = -0.18394409 eigenvalues EBANDS = -2147.02431392 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -310.40176368 eV energy without entropy = -310.21781959 energy(sigma->0) = -310.34044898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1059841E-01 (-0.3401535E-02) number of electron 184.0000067 magnetization augmentation part 5.1152296 magnetization Broyden mixing: rms(total) = 0.92015E-01 rms(broyden)= 0.91819E-01 rms(prec ) = 0.10283E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6690 2.4642 2.4642 1.1615 1.1615 0.7039 0.7039 0.5084 0.5084 0.3924 0.3924 0.3767 0.2840 0.1815 0.1815 0.1910 0.1333 0.1222 0.1108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12860.02707199 -Hartree energ DENC = -19111.22283851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 444.65806892 PAW double counting = 15972.02465644 -15825.59780870 entropy T*S EENTRO = -0.18008643 eigenvalues EBANDS = -2145.36313140 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -310.41236209 eV energy without entropy = -310.23227566 energy(sigma->0) = -310.35233328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1557033E-01 (-0.6459308E-02) number of electron 184.0000065 magnetization augmentation part 5.0700887 magnetization Broyden mixing: rms(total) = 0.14642E+00 rms(broyden)= 0.14606E+00 rms(prec ) = 0.16508E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7186 2.9486 2.5033 1.3920 1.3920 0.7767 0.7767 0.5580 0.5580 0.4067 0.4067 0.4455 0.2895 0.2794 0.1815 0.1815 0.1911 0.1333 0.1222 0.1109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12860.02707199 -Hartree energ DENC = -19115.93947493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 444.69825179 PAW double counting = 15968.44357541 -15822.01344395 entropy T*S EENTRO = -0.19121087 eigenvalues EBANDS = -2140.69440743 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -310.42793242 eV energy without entropy = -310.23672155 energy(sigma->0) = -310.36419546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1266811E-01 (-0.9536448E-02) number of electron 184.0000068 magnetization augmentation part 5.1248345 magnetization Broyden mixing: rms(total) = 0.16244E+00 rms(broyden)= 0.16198E+00 rms(prec ) = 0.18087E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7556 3.4076 2.4183 1.8868 1.2369 0.8170 0.8170 0.6181 0.6181 0.5775 0.4088 0.4088 0.4450 0.2843 0.2469 0.1815 0.1815 0.1911 0.1333 0.1222 0.1109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12860.02707199 -Hartree energ DENC = -19120.72692251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 444.73806586 PAW double counting = 15960.43718197 -15813.99704714 entropy T*S EENTRO = -0.16761817 eigenvalues EBANDS = -2135.99303812 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -310.44060053 eV energy without entropy = -310.27298235 energy(sigma->0) = -310.38472780 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5627840E-02 (-0.3142606E-02) number of electron 184.0000066 magnetization augmentation part 5.0947968 magnetization Broyden mixing: rms(total) = 0.21918E-01 rms(broyden)= 0.21538E-01 rms(prec ) = 0.24495E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7880 4.0125 2.2821 2.2048 1.0769 1.0769 0.8215 0.6569 0.6569 0.5351 0.5351 0.4086 0.4086 0.4179 0.2841 0.2484 0.1815 0.1815 0.1911 0.1333 0.1222 0.1109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12860.02707199 -Hartree energ DENC = -19124.90342886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 444.76961005 PAW double counting = 15961.21788502 -15814.77718718 entropy T*S EENTRO = -0.18198085 eigenvalues EBANDS = -2131.83990413 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -310.44622836 eV energy without entropy = -310.26424752 energy(sigma->0) = -310.38556808 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.9226595E-02 (-0.1954806E-03) number of electron 184.0000066 magnetization augmentation part 5.0853889 magnetization Broyden mixing: rms(total) = 0.26584E-01 rms(broyden)= 0.26438E-01 rms(prec ) = 0.29797E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8274 4.5998 2.2846 2.2846 1.1363 1.1363 1.0688 0.7280 0.7280 0.5492 0.5492 0.4093 0.4093 0.4326 0.4326 0.2844 0.2485 0.1815 0.1815 0.1911 0.1333 0.1222 0.1109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12860.02707199 -Hartree energ DENC = -19127.40559716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 444.78544718 PAW double counting = 15961.53539225 -15815.09367932 entropy T*S EENTRO = -0.18308980 eigenvalues EBANDS = -2129.36270570 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -310.45545496 eV energy without entropy = -310.27236516 energy(sigma->0) = -310.39442503 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6784149E-02 (-0.6287305E-04) number of electron 184.0000066 magnetization augmentation part 5.0875141 magnetization Broyden mixing: rms(total) = 0.20108E-01 rms(broyden)= 0.20104E-01 rms(prec ) = 0.22778E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9057 5.5131 2.3835 2.3835 1.7164 1.2480 0.9310 0.9310 0.6705 0.6705 0.6244 0.6244 0.4094 0.4094 0.4484 0.4141 0.2843 0.2484 0.1815 0.1815 0.1911 0.1333 0.1222 0.1109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12860.02707199 -Hartree energ DENC = -19129.19463627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 444.78905251 PAW double counting = 15961.57275120 -15815.12936912 entropy T*S EENTRO = -0.18279403 eigenvalues EBANDS = -2127.58602098 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -310.46223911 eV energy without entropy = -310.27944508 energy(sigma->0) = -310.40130777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6880691E-02 (-0.9245274E-04) number of electron 184.0000066 magnetization augmentation part 5.0829147 magnetization Broyden mixing: rms(total) = 0.30996E-01 rms(broyden)= 0.30919E-01 rms(prec ) = 0.34330E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9582 6.1716 2.8202 2.2217 2.0808 1.1567 1.1567 0.8548 0.8548 0.6754 0.6754 0.5992 0.5992 0.4094 0.4094 0.4470 0.4113 0.2843 0.2485 0.1815 0.1815 0.1911 0.1333 0.1222 0.1109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12860.02707199 -Hartree energ DENC = -19130.78879525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 444.78908719 PAW double counting = 15963.35154300 -15816.90701206 entropy T*S EENTRO = -0.18502698 eigenvalues EBANDS = -2125.99769329 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -310.46911980 eV energy without entropy = -310.28409282 energy(sigma->0) = -310.40744414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.3226499E-02 (-0.2123101E-03) number of electron 184.0000066 magnetization augmentation part 5.0937522 magnetization Broyden mixing: rms(total) = 0.20713E-01 rms(broyden)= 0.20614E-01 rms(prec ) = 0.22984E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9674 6.5357 2.8906 2.3131 2.0863 1.1398 1.1398 0.8866 0.8866 0.8521 0.6738 0.6101 0.6101 0.4093 0.4093 0.4651 0.4120 0.4120 0.2843 0.2485 0.1815 0.1815 0.1911 0.1333 0.1222 0.1109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12860.02707199 -Hartree energ DENC = -19131.27593637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 444.78324486 PAW double counting = 15963.53700770 -15817.09173808 entropy T*S EENTRO = -0.18179463 eigenvalues EBANDS = -2125.51190737 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -310.47234630 eV energy without entropy = -310.29055167 energy(sigma->0) = -310.41174809 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1535789E-02 (-0.4715529E-04) number of electron 184.0000066 magnetization augmentation part 5.0861706 magnetization Broyden mixing: rms(total) = 0.10805E-01 rms(broyden)= 0.10761E-01 rms(prec ) = 0.12053E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0109 7.0790 3.1043 2.2700 2.2700 1.3696 1.3696 0.9891 0.9891 0.8131 0.6511 0.6511 0.5995 0.5995 0.4093 0.4093 0.4214 0.4214 0.4137 0.2843 0.2485 0.1815 0.1815 0.1911 0.1333 0.1222 0.1109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12860.02707199 -Hartree energ DENC = -19131.51460805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 444.78335650 PAW double counting = 15964.15922084 -15817.71424656 entropy T*S EENTRO = -0.18311664 eigenvalues EBANDS = -2125.27326575 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -310.47388209 eV energy without entropy = -310.29076544 energy(sigma->0) = -310.41284321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1602835E-02 (-0.1901595E-04) number of electron 184.0000066 magnetization augmentation part 5.0889331 magnetization Broyden mixing: rms(total) = 0.30900E-02 rms(broyden)= 0.30685E-02 rms(prec ) = 0.34510E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0456 7.3600 3.6080 2.2368 2.2368 1.6952 1.1885 1.1885 0.9498 0.9498 0.7241 0.7241 0.6614 0.5968 0.5968 0.4093 0.4093 0.4327 0.4193 0.3901 0.2843 0.2485 0.1815 0.1815 0.1911 0.1333 0.1222 0.1109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12860.02707199 -Hartree energ DENC = -19131.66726466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 444.77979455 PAW double counting = 15964.03545316 -15817.59035464 entropy T*S EENTRO = -0.18316571 eigenvalues EBANDS = -2125.11872520 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -310.47548492 eV energy without entropy = -310.29231922 energy(sigma->0) = -310.41442969 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.1231082E-02 (-0.8816775E-05) number of electron 184.0000066 magnetization augmentation part 5.0882586 magnetization Broyden mixing: rms(total) = 0.46598E-02 rms(broyden)= 0.46469E-02 rms(prec ) = 0.52280E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0991 7.8785 4.0880 2.4328 2.4328 1.9282 1.1923 1.1923 1.0102 1.0102 0.8219 0.7034 0.7034 0.6630 0.6025 0.6025 0.4093 0.4093 0.4381 0.4168 0.3848 0.2843 0.2485 0.1815 0.1815 0.1911 0.1333 0.1222 0.1109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12860.02707199 -Hartree energ DENC = -19131.76372204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 444.77803217 PAW double counting = 15964.23970926 -15817.79478044 entropy T*S EENTRO = -0.18298607 eigenvalues EBANDS = -2125.02174648 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -310.47671601 eV energy without entropy = -310.29372994 energy(sigma->0) = -310.41572065 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.7238148E-03 (-0.4492446E-05) number of electron 184.0000066 magnetization augmentation part 5.0894255 magnetization Broyden mixing: rms(total) = 0.45506E-02 rms(broyden)= 0.45433E-02 rms(prec ) = 0.50081E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1428 8.2239 4.5695 2.5211 2.5211 1.9136 1.3197 1.3197 1.1246 0.9816 0.9816 0.8226 0.7684 0.6792 0.6792 0.6020 0.6020 0.4093 0.4093 0.4361 0.4180 0.3858 0.2843 0.2485 0.1815 0.1815 0.1911 0.1333 0.1222 0.1109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12860.02707199 -Hartree energ DENC = -19131.80274361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 444.77626258 PAW double counting = 15963.95423829 -15817.50927840 entropy T*S EENTRO = -0.18273932 eigenvalues EBANDS = -2124.98195695 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -310.47743982 eV energy without entropy = -310.29470050 energy(sigma->0) = -310.41652671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3300975E-03 (-0.3642697E-05) number of electron 184.0000066 magnetization augmentation part 5.0884321 magnetization Broyden mixing: rms(total) = 0.26946E-02 rms(broyden)= 0.26700E-02 rms(prec ) = 0.29494E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1810 8.4134 5.0460 2.7487 2.4995 2.0076 1.3755 1.3299 1.3299 1.0246 1.0246 0.9290 0.9290 0.7003 0.6775 0.6775 0.6030 0.6030 0.4093 0.4093 0.4358 0.4181 0.3853 0.2843 0.2485 0.1815 0.1815 0.1911 0.1333 0.1222 0.1109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12860.02707199 -Hartree energ DENC = -19131.81214892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 444.77583095 PAW double counting = 15963.89206081 -15817.44717986 entropy T*S EENTRO = -0.18302892 eigenvalues EBANDS = -2124.97208157 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -310.47776992 eV energy without entropy = -310.29474100 energy(sigma->0) = -310.41676028 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1959193E-03 (-0.1378595E-05) number of electron 184.0000066 magnetization augmentation part 5.0886944 magnetization Broyden mixing: rms(total) = 0.98499E-03 rms(broyden)= 0.98418E-03 rms(prec ) = 0.10938E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2240 8.5794 5.5237 2.9545 2.5755 2.0572 2.0572 1.2729 1.2729 1.0080 1.0080 1.0127 1.0127 0.7790 0.7790 0.6662 0.6662 0.6031 0.6031 0.4093 0.4093 0.4359 0.4181 0.3852 0.2843 0.2485 0.1815 0.1815 0.1911 0.1333 0.1222 0.1109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12860.02707199 -Hartree energ DENC = -19131.79841394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 444.77505746 PAW double counting = 15963.87716255 -15817.43234219 entropy T*S EENTRO = -0.18298952 eigenvalues EBANDS = -2124.98521777 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -310.47796584 eV energy without entropy = -310.29497631 energy(sigma->0) = -310.41696933 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1060463E-03 (-0.7199873E-06) number of electron 184.0000066 magnetization augmentation part 5.0890436 magnetization Broyden mixing: rms(total) = 0.11781E-02 rms(broyden)= 0.11760E-02 rms(prec ) = 0.13081E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2530 8.7300 5.9691 3.3799 2.4111 2.4111 1.6976 1.3282 1.3282 1.1538 1.1538 0.9627 0.9627 0.9855 0.7851 0.7851 0.6672 0.6672 0.6031 0.6031 0.4093 0.4093 0.4359 0.4181 0.3852 0.2843 0.2485 0.1815 0.1815 0.1911 0.1333 0.1222 0.1109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12860.02707199 -Hartree energ DENC = -19131.78744353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 444.77452572 PAW double counting = 15963.82572837 -15817.38089109 entropy T*S EENTRO = -0.18293261 eigenvalues EBANDS = -2124.99583633 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -310.47807188 eV energy without entropy = -310.29513927 energy(sigma->0) = -310.41709435 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4726104E-04 (-0.5582196E-06) number of electron 184.0000066 magnetization augmentation part 5.0888107 magnetization Broyden mixing: rms(total) = 0.66992E-03 rms(broyden)= 0.66805E-03 rms(prec ) = 0.75078E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2901 8.8114 6.3747 3.6853 2.5768 2.2373 2.0809 1.6171 1.3002 1.3002 1.1045 1.1045 0.9983 0.9983 0.8261 0.8261 0.6842 0.6648 0.6648 0.6032 0.6032 0.4093 0.4093 0.4359 0.4181 0.3852 0.2843 0.2485 0.1815 0.1815 0.1911 0.1333 0.1222 0.1109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12860.02707199 -Hartree energ DENC = -19131.78650846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 444.77442386 PAW double counting = 15963.84644824 -15817.40162984 entropy T*S EENTRO = -0.18297442 eigenvalues EBANDS = -2124.99665610 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -310.47811914 eV energy without entropy = -310.29514472 energy(sigma->0) = -310.41712767 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2743535E-04 (-0.2299815E-06) number of electron 184.0000066 magnetization augmentation part 5.0889996 magnetization Broyden mixing: rms(total) = 0.35463E-03 rms(broyden)= 0.35146E-03 rms(prec ) = 0.38880E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3162 8.9699 6.5927 4.0172 2.5386 2.5386 2.0844 1.8618 1.2730 1.2730 1.2047 1.0115 1.0115 1.0080 1.0080 0.8135 0.8135 0.6856 0.6648 0.6648 0.6031 0.6031 0.4093 0.4093 0.4359 0.4181 0.3852 0.2843 0.2485 0.1815 0.1815 0.1911 0.1333 0.1222 0.1109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12860.02707199 -Hartree energ DENC = -19131.78420524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 444.77435061 PAW double counting = 15963.83488592 -15817.39006574 entropy T*S EENTRO = -0.18289962 eigenvalues EBANDS = -2124.99899010 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -310.47814658 eV energy without entropy = -310.29524696 energy(sigma->0) = -310.41718004 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1291809E-04 (-0.9755711E-07) number of electron 184.0000066 magnetization augmentation part 5.0889380 magnetization Broyden mixing: rms(total) = 0.24008E-03 rms(broyden)= 0.23996E-03 rms(prec ) = 0.26816E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3452 9.0453 6.8290 4.2732 2.6620 2.5571 1.9971 1.9971 1.4183 1.4183 1.3072 1.3072 0.9883 0.9883 0.9617 0.9617 0.8193 0.8193 0.6843 0.6647 0.6647 0.6032 0.6032 0.4093 0.4093 0.4359 0.4181 0.3852 0.2843 0.2485 0.1815 0.1815 0.1911 0.1333 0.1222 0.1109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12860.02707199 -Hartree energ DENC = -19131.78362526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 444.77433637 PAW double counting = 15963.84439923 -15817.39958209 entropy T*S EENTRO = -0.18292768 eigenvalues EBANDS = -2124.99953765 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -310.47815950 eV energy without entropy = -310.29523182 energy(sigma->0) = -310.41718360 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.7568577E-05 (-0.5443585E-07) number of electron 184.0000066 magnetization augmentation part 5.0889380 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12860.02707199 -Hartree energ DENC = -19131.78249110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 444.77432094 PAW double counting = 15963.85235393 -15817.40753676 entropy T*S EENTRO = -0.18290170 eigenvalues EBANDS = -2125.00068996 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -310.47816707 eV energy without entropy = -310.29526537 energy(sigma->0) = -310.41719983 -------------------------------------------------------------------------------------------------------- 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 -58.3100 2 -57.7259 3 -58.1620 4 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5412.19779 199.41167 -414.83591 1283.59919 Hartree 6196.15815 5229.78633 7705.85807 262.58519 -373.63997 1225.92162 E(xc) -701.13798 -701.35443 -702.48505 0.33466 -1.17281 0.69494 Local -12473.76603-10337.88735-15115.52760 -477.95955 765.49533 -2505.42252 n-local 1.46806 -5.13415 -4.96366 -9.91505 14.20288 -4.29738 augment 1.03705 0.21432 3.90947 0.17415 1.10872 0.04831 Kinetic 2630.43556 2645.13342 2685.20454 17.17874 24.62182 -14.83307 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -27.6193891 -14.0852716 -3.0436831 -8.1901907 15.7800604 -14.2889160 in kB -4.9167954 -2.5074559 -0.5418356 -1.4580153 2.8091617 -2.5437086 external PRESSURE = -2.6553623 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 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0.648E-05 -.985E-04 0.629E-04 -.423E+02 0.805E+02 -.401E+02 0.449E+02 -.860E+02 0.454E+02 -.238E+01 0.480E+01 -.508E+01 0.101E-04 -.183E-04 0.701E-04 ----------------------------------------------------------------------------------------------- 0.539E+02 -.635E+02 0.516E+02 0.355E-13 0.568E-13 -.171E-12 -.539E+02 0.635E+02 -.516E+02 -.196E-02 0.768E-02 0.258E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.01734 10.55201 4.59204 -0.150039 0.628993 0.359472 7.52648 8.00305 3.69385 1.338413 0.375679 1.172404 3.59930 9.15893 3.03321 0.328831 -0.727251 0.260152 17.45022 12.97071 7.67785 2.937732 -3.035184 -0.529245 13.85952 11.67602 4.65929 0.368794 -0.328054 0.205100 18.17066 15.59003 7.74283 -4.135778 8.923588 6.512899 7.67794 9.81256 3.93962 3.194463 1.828282 0.376348 4.63606 10.74078 3.32801 -1.591488 0.427859 -1.642400 10.91416 11.03769 5.29163 -1.518782 -1.879807 -0.417851 14.79287 9.96008 7.10921 -0.260696 1.087872 -1.371125 10.98451 8.67372 7.17585 -0.761655 -0.333411 -3.096469 17.10194 11.30996 6.07392 -18.409957 9.213219 5.765742 18.90156 14.53757 6.94659 10.205116 -16.013113 -3.732186 19.20729 8.20023 6.87947 3.827059 4.777496 -2.281260 17.78963 6.37604 5.96753 -8.782896 -10.406663 -17.554492 17.28112 7.50674 8.78659 -2.548391 -4.879682 -3.210512 8.11260 10.85937 2.65223 -3.186050 -1.080830 -0.672746 9.26962 9.69681 4.88043 -0.398572 2.215227 -0.125483 5.33036 11.09464 1.78803 2.384474 -3.274740 4.230671 3.54385 12.06426 3.51529 3.358597 -0.544014 -1.073097 19.52243 11.10787 3.60193 0.339702 2.285555 1.433618 17.59234 9.76139 7.06283 -0.098000 -0.672094 -0.556716 19.54125 13.96690 5.39088 0.097491 3.842737 -1.251460 20.80808 14.06161 7.64721 -2.153838 6.358828 -0.129336 12.29219 10.04666 6.58325 -2.679662 -1.007093 -1.045859 9.89708 9.50963 8.22614 0.589982 -1.806924 -1.643526 19.20750 10.97781 8.65538 -0.925381 0.997525 -0.358833 17.99789 7.16406 7.08653 3.413513 11.084888 17.982523 18.24575 7.74980 10.03383 5.207576 1.435554 2.874164 18.74639 5.15857 5.40838 1.631558 -1.092626 -0.545240 5.58566 9.97221 5.44236 0.194297 0.158275 -0.263637 6.10644 11.62294 4.94460 0.313450 -0.737403 -0.102992 7.19226 10.93226 2.08514 2.478682 0.197712 1.314574 7.41932 7.61180 4.71954 -0.063242 -0.246417 -0.134993 8.49868 7.67756 3.31137 0.025303 -0.212746 -0.096602 6.74607 7.67547 3.08496 -1.531882 -0.692687 -1.157821 2.78295 9.24046 2.26142 0.678089 0.184670 0.545071 3.14491 8.70947 3.96782 0.387575 0.411673 -0.705051 4.35125 8.40043 2.64524 -0.730570 0.478472 0.294039 4.90402 11.65440 1.23150 -2.336340 3.015283 -2.860748 2.72977 11.97151 3.95067 -2.034165 -0.441778 1.185439 11.25951 11.29629 3.81081 0.129611 -0.115893 0.938547 10.10646 12.18000 6.00044 1.029035 -0.836512 -0.219577 14.05148 6.00735 7.59813 0.088507 0.412579 -0.115502 14.52295 12.54709 4.96300 -0.113577 0.234706 -0.182644 10.07862 7.96290 5.70335 1.486488 1.030637 2.457460 12.20205 7.80477 7.42543 -0.481545 -0.432304 0.829293 8.85680 9.52080 7.82522 2.919125 0.849203 2.102821 10.69590 9.86282 8.83473 -2.929515 0.920343 0.275406 18.00900 11.33953 5.30969 8.444376 -0.025896 -7.350241 21.33006 10.64850 12.22149 -0.056082 -0.012592 -0.085141 17.93132 12.36829 8.84966 -0.623769 0.567229 -2.480332 17.91673 10.53160 6.49518 10.266706 -7.555382 4.008589 19.90204 12.88951 4.48948 -0.996964 -1.201630 -0.146453 12.60998 9.12599 6.13726 0.414097 1.245653 -0.863732 12.48775 12.32520 2.04898 0.418338 -0.160423 0.714949 15.01883 14.83335 5.64848 0.160718 -0.224891 0.070762 18.33277 16.49790 7.24514 -0.861084 2.405447 -0.166751 18.35477 15.53746 8.83828 -0.185581 0.213782 -0.639546 17.37683 14.92606 7.46608 -3.153537 0.833962 0.354264 19.94086 14.97188 5.17780 -0.469577 -3.334385 -0.335820 21.05945 15.50961 7.82953 -0.626102 -5.048506 -0.445393 19.91916 8.50454 5.42077 -1.482331 -0.420536 1.369056 20.47822 8.34167 7.65343 -0.540434 -0.143382 0.760560 16.38705 5.84892 6.35718 0.314940 -0.552302 -0.404009 17.33996 7.23840 4.64840 0.868547 -0.717373 1.095737 16.17670 8.32139 8.39006 -0.750447 0.884898 0.385589 16.90284 5.99280 8.90976 -0.169482 1.086458 0.181017 18.67382 8.72144 10.18949 -0.578489 -1.371179 -0.027216 19.05566 7.01096 10.12251 -1.940991 1.680461 0.081394 19.49062 5.36921 4.75509 0.159700 -0.085383 -0.362072 19.08288 4.51580 6.10781 0.256003 -0.643663 0.246445 ----------------------------------------------------------------------------------- total drift: 0.003963 -0.010292 0.048407 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -310.4781670668 eV energy without entropy= -310.2952653670 energy(sigma->0) = -310.41719983 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.670 1.449 0.013 2.132 2 0.679 1.540 0.019 2.237 3 0.666 1.453 0.015 2.134 4 0.760 1.025 0.004 1.788 5 0.836 0.943 0.007 1.785 6 0.709 1.683 0.023 2.415 7 0.670 0.871 0.250 1.790 8 0.666 0.889 0.268 1.823 9 0.709 0.730 0.087 1.526 10 0.958 0.435 0.014 1.407 11 0.697 0.869 0.172 1.738 12 0.808 0.971 0.175 1.955 13 0.745 0.912 0.285 1.942 14 0.716 0.900 0.196 1.812 15 0.731 1.219 0.470 2.420 16 0.705 1.009 0.249 1.963 17 1.260 2.851 0.009 4.120 18 1.268 2.754 0.003 4.024 19 1.238 2.987 0.011 4.236 20 1.242 2.951 0.011 4.204 21 1.316 2.551 0.000 3.867 22 1.299 2.777 0.013 4.089 23 1.273 2.806 0.008 4.087 24 1.307 2.613 0.003 3.923 25 1.031 1.947 0.011 2.988 26 0.938 2.184 0.010 3.131 27 1.125 1.613 0.000 2.738 28 1.029 2.383 0.013 3.425 29 0.979 2.203 0.013 3.196 30 0.978 2.260 0.016 3.254 31 0.157 0.002 0.000 0.159 32 0.153 0.002 0.000 0.155 33 0.126 0.004 0.000 0.130 34 0.161 0.002 0.000 0.163 35 0.161 0.002 0.000 0.164 36 0.174 0.003 0.000 0.177 37 0.156 0.002 0.000 0.158 38 0.156 0.002 0.000 0.158 39 0.155 0.002 0.000 0.157 40 0.179 0.008 0.001 0.188 41 0.168 0.007 0.001 0.176 42 0.135 0.001 0.000 0.136 43 0.137 0.001 0.000 0.138 44 0.102 0.000 0.000 0.102 45 0.157 0.002 0.000 0.159 46 0.114 0.000 0.000 0.115 47 0.144 0.001 0.000 0.145 48 0.126 0.003 0.000 0.129 49 0.141 0.004 0.000 0.145 50 0.189 0.002 0.000 0.190 51 0.101 0.000 0.000 0.101 52 0.109 0.001 0.000 0.111 53 0.189 0.007 0.000 0.196 54 0.080 0.001 0.000 0.081 55 0.151 0.004 0.000 0.155 56 0.099 0.000 0.000 0.099 57 0.105 0.000 0.000 0.105 58 0.168 0.003 0.000 0.171 59 0.149 0.002 0.000 0.152 60 0.162 0.004 0.000 0.166 61 0.125 0.003 0.000 0.128 62 0.097 0.001 0.000 0.098 63 0.130 0.000 0.000 0.130 64 0.145 0.001 0.000 0.146 65 0.148 0.001 0.000 0.149 66 0.138 0.000 0.000 0.139 67 0.157 0.001 0.000 0.158 68 0.144 0.001 0.000 0.145 69 0.144 0.003 0.000 0.147 70 0.140 0.003 0.000 0.143 71 0.161 0.004 0.000 0.166 72 0.164 0.004 0.000 0.169 -------------------------------------------------- tot 34.01 51.87 2.37 88.24 total amount of memory used by VASP MPI-rank0 563034. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8002. 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): 760.949 User time (sec): 676.786 System time (sec): 84.163 Elapsed time (sec): 763.875 Maximum memory used (kb): 1318928. Average memory used (kb): N/A Minor page faults: 431084 Major page faults: 0 Voluntary context switches: 14204