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 02:12:05 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 0.208 0.528 0.314- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.260 0.398 0.265- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.129 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.653 0.638 0.499- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.556 0.580 0.500- 56 1.10 55 1.10 57 1.10 12 1.87 6 0.603 0.775 0.499- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.262 0.491 0.272- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.353 0.540 0.348- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.442 0.476 0.349- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.367 0.423 0.473- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.613 0.574 0.451- 22 1.65 21 1.66 5 1.87 4 1.88 13 0.650 0.724 0.454- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.643 0.421 0.447- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.578 0.320 0.377- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.573 0.366 0.572- 68 1.49 67 1.49 29 1.71 28 1.77 17 0.274 0.524 0.174- 33 0.98 7 1.65 18 0.302 0.512 0.343- 9 1.65 7 1.65 19 0.186 0.563 0.139- 40 0.97 8 1.68 20 0.126 0.598 0.260- 41 0.97 8 1.67 21 0.611 0.582 0.341- 54 0.98 12 1.66 22 0.633 0.499 0.475- 14 1.64 12 1.65 23 0.646 0.713 0.343- 61 0.97 13 1.68 24 0.698 0.766 0.469- 62 0.97 13 1.67 25 0.388 0.478 0.390- 10 1.74 9 1.75 11 1.76 26 0.338 0.461 0.558- 49 1.02 48 1.02 11 1.73 27 0.464 0.556 0.355- 51 1.02 50 1.02 10 1.73 28 0.598 0.369 0.465- 14 1.74 15 1.75 16 1.77 29 0.608 0.384 0.658- 69 1.02 70 1.02 16 1.71 30 0.613 0.257 0.339- 72 1.02 71 1.02 15 1.73 31 0.196 0.500 0.372- 1 1.10 32 0.216 0.579 0.338- 1 1.10 33 0.249 0.544 0.144- 17 0.98 34 0.254 0.375 0.331- 2 1.10 35 0.291 0.379 0.239- 2 1.10 36 0.233 0.381 0.221- 2 1.10 37 0.103 0.463 0.165- 3 1.10 38 0.114 0.439 0.277- 3 1.10 39 0.152 0.417 0.192- 3 1.10 40 0.167 0.586 0.096- 19 0.97 41 0.097 0.585 0.286- 20 0.97 42 0.369 0.560 0.259- 9 1.49 43 0.352 0.599 0.409- 9 1.49 44 0.466 0.424 0.402- 10 1.50 45 0.444 0.459 0.252- 10 1.49 46 0.336 0.374 0.432- 11 1.49 47 0.407 0.389 0.512- 11 1.49 48 0.307 0.478 0.547- 26 1.02 49 0.354 0.492 0.602- 26 1.02 50 0.487 0.571 0.309- 27 1.02 51 0.470 0.578 0.415- 27 1.02 52 0.648 0.639 0.572- 4 1.10 53 0.687 0.619 0.486- 4 1.10 54 0.623 0.624 0.319- 21 0.98 55 0.556 0.570 0.572- 5 1.10 56 0.534 0.543 0.468- 5 1.10 57 0.542 0.630 0.489- 5 1.10 58 0.602 0.825 0.469- 6 1.10 59 0.605 0.780 0.571- 6 1.10 60 0.571 0.751 0.483- 6 1.10 61 0.654 0.751 0.305- 23 0.97 62 0.698 0.801 0.514- 24 0.97 63 0.655 0.416 0.350- 14 1.50 64 0.683 0.401 0.502- 14 1.49 65 0.537 0.288 0.410- 15 1.49 66 0.570 0.363 0.297- 15 1.49 67 0.536 0.415 0.578- 16 1.49 68 0.556 0.296 0.583- 16 1.49 69 0.615 0.433 0.674- 29 1.02 70 0.636 0.355 0.672- 29 1.02 71 0.638 0.268 0.295- 30 1.02 72 0.623 0.219 0.381- 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) 0.207699080 0.528240540 0.314020240 0.259637880 0.398072300 0.265249360 0.129445010 0.457014780 0.215289780 0.652540560 0.637645450 0.498618600 0.556119200 0.579945580 0.500227710 0.602578520 0.774708290 0.498506090 0.261607880 0.491239330 0.272265430 0.161011590 0.536698130 0.233020860 0.353093970 0.540453800 0.348363920 0.442161350 0.475838750 0.348855110 0.367452230 0.423328450 0.472722400 0.613104500 0.573784830 0.450771110 0.650155540 0.724234000 0.453740500 0.643361520 0.421184340 0.447234410 0.578427140 0.319822070 0.376799550 0.573341980 0.365629110 0.571950980 0.274153720 0.524187740 0.174376760 0.301661460 0.511512120 0.343089650 0.185538150 0.562547040 0.138750750 0.125700140 0.597834440 0.260083490 0.610580370 0.582096710 0.341102470 0.632822670 0.499089570 0.475006650 0.646009870 0.713447240 0.343261060 0.697775860 0.765637260 0.469434780 0.387809360 0.477550890 0.389993990 0.338302940 0.461111390 0.558139710 0.463951620 0.555663850 0.354739530 0.597994330 0.368881260 0.465055920 0.608451520 0.384369920 0.658480980 0.613425280 0.256983550 0.339320960 0.196084390 0.499618440 0.372496060 0.215561740 0.579081320 0.338152260 0.248697950 0.544483030 0.143610510 0.254482320 0.375029750 0.331036790 0.291347430 0.379007130 0.238502740 0.232865630 0.380978920 0.220538210 0.102934710 0.463248730 0.165228140 0.113900300 0.439300160 0.277483720 0.151846220 0.417199600 0.191692060 0.166994780 0.585653460 0.095620260 0.097293900 0.585482260 0.286057900 0.369483410 0.560462190 0.258546370 0.351950650 0.599324640 0.409406120 0.466262910 0.423638800 0.401537710 0.444343800 0.458527870 0.252117790 0.335987110 0.374191620 0.432421990 0.406920330 0.389067380 0.511961010 0.306689770 0.477620440 0.547164020 0.354278520 0.491556020 0.602081830 0.487093510 0.570570610 0.309259270 0.469755410 0.577891370 0.414643520 0.648391420 0.639126820 0.571698300 0.686607630 0.618900590 0.486158120 0.623023170 0.624368080 0.319217430 0.556132110 0.570055150 0.572394700 0.534268080 0.542783520 0.468359850 0.541555040 0.629791820 0.489065970 0.601798600 0.825124330 0.469080750 0.604609350 0.780243330 0.571455770 0.570507370 0.750574150 0.483328570 0.653884750 0.750885970 0.305275830 0.698103510 0.800690790 0.514077460 0.654845730 0.416097920 0.350386890 0.682516220 0.400792240 0.501933960 0.536647420 0.287784660 0.409581630 0.570253550 0.362584730 0.297195160 0.536071810 0.414998570 0.578051780 0.556144340 0.296118450 0.583462180 0.615093070 0.432990790 0.673580820 0.635566530 0.355332900 0.671839590 0.638024150 0.268126640 0.295083220 0.622943980 0.219244970 0.380549140 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) 0.20769908 0.52824054 0.31402024 0.25963788 0.39807230 0.26524936 0.12944501 0.45701478 0.21528978 0.65254056 0.63764545 0.49861860 0.55611920 0.57994558 0.50022771 0.60257852 0.77470829 0.49850609 0.26160788 0.49123933 0.27226543 0.16101159 0.53669813 0.23302086 0.35309397 0.54045380 0.34836392 0.44216135 0.47583875 0.34885511 0.36745223 0.42332845 0.47272240 0.61310450 0.57378483 0.45077111 0.65015554 0.72423400 0.45374050 0.64336152 0.42118434 0.44723441 0.57842714 0.31982207 0.37679955 0.57334198 0.36562911 0.57195098 0.27415372 0.52418774 0.17437676 0.30166146 0.51151212 0.34308965 0.18553815 0.56254704 0.13875075 0.12570014 0.59783444 0.26008349 0.61058037 0.58209671 0.34110247 0.63282267 0.49908957 0.47500665 0.64600987 0.71344724 0.34326106 0.69777586 0.76563726 0.46943478 0.38780936 0.47755089 0.38999399 0.33830294 0.46111139 0.55813971 0.46395162 0.55566385 0.35473953 0.59799433 0.36888126 0.46505592 0.60845152 0.38436992 0.65848098 0.61342528 0.25698355 0.33932096 0.19608439 0.49961844 0.37249606 0.21556174 0.57908132 0.33815226 0.24869795 0.54448303 0.14361051 0.25448232 0.37502975 0.33103679 0.29134743 0.37900713 0.23850274 0.23286563 0.38097892 0.22053821 0.10293471 0.46324873 0.16522814 0.11390030 0.43930016 0.27748372 0.15184622 0.41719960 0.19169206 0.16699478 0.58565346 0.09562026 0.09729390 0.58548226 0.28605790 0.36948341 0.56046219 0.25854637 0.35195065 0.59932464 0.40940612 0.46626291 0.42363880 0.40153771 0.44434380 0.45852787 0.25211779 0.33598711 0.37419162 0.43242199 0.40692033 0.38906738 0.51196101 0.30668977 0.47762044 0.54716402 0.35427852 0.49155602 0.60208183 0.48709351 0.57057061 0.30925927 0.46975541 0.57789137 0.41464352 0.64839142 0.63912682 0.57169830 0.68660763 0.61890059 0.48615812 0.62302317 0.62436808 0.31921743 0.55613211 0.57005515 0.57239470 0.53426808 0.54278352 0.46835985 0.54155504 0.62979182 0.48906597 0.60179860 0.82512433 0.46908075 0.60460935 0.78024333 0.57145577 0.57050737 0.75057415 0.48332857 0.65388475 0.75088597 0.30527583 0.69810351 0.80069079 0.51407746 0.65484573 0.41609792 0.35038689 0.68251622 0.40079224 0.50193396 0.53664742 0.28778466 0.40958163 0.57025355 0.36258473 0.29719516 0.53607181 0.41499857 0.57805178 0.55614434 0.29611845 0.58346218 0.61509307 0.43299079 0.67358082 0.63556653 0.35533290 0.67183959 0.63802415 0.26812664 0.29508322 0.62294398 0.21924497 0.38054914 position of ions in cartesian coordinates (Angst): 6.23097240 10.56481080 4.71030360 7.78913640 7.96144600 3.97874040 3.88335030 9.14029560 3.22934670 19.57621680 12.75290900 7.47927900 16.68357600 11.59891160 7.50341565 18.07735560 15.49416580 7.47759135 7.84823640 9.82478660 4.08398145 4.83034770 10.73396260 3.49531290 10.59281910 10.80907600 5.22545880 13.26484050 9.51677500 5.23282665 11.02356690 8.46656900 7.09083600 18.39313500 11.47569660 6.76156665 19.50466620 14.48468000 6.80610750 19.30084560 8.42368680 6.70851615 17.35281420 6.39644140 5.65199325 17.20025940 7.31258220 8.57926470 8.22461160 10.48375480 2.61565140 9.04984380 10.23024240 5.14634475 5.56614450 11.25094080 2.08126125 3.77100420 11.95668880 3.90125235 18.31741110 11.64193420 5.11653705 18.98468010 9.98179140 7.12509975 19.38029610 14.26894480 5.14891590 20.93327580 15.31274520 7.04152170 11.63428080 9.55101780 5.84990985 10.14908820 9.22222780 8.37209565 13.91854860 11.11327700 5.32109295 17.93982990 7.37762520 6.97583880 18.25354560 7.68739840 9.87721470 18.40275840 5.13967100 5.08981440 5.88253170 9.99236880 5.58744090 6.46685220 11.58162640 5.07228390 7.46093850 10.88966060 2.15415765 7.63446960 7.50059500 4.96555185 8.74042290 7.58014260 3.57754110 6.98596890 7.61957840 3.30807315 3.08804130 9.26497460 2.47842210 3.41700900 8.78600320 4.16225580 4.55538660 8.34399200 2.87538090 5.00984340 11.71306920 1.43430390 2.91881700 11.70964520 4.29086850 11.08450230 11.20924380 3.87819555 10.55851950 11.98649280 6.14109180 13.98788730 8.47277600 6.02306565 13.33031400 9.17055740 3.78176685 10.07961330 7.48383240 6.48632985 12.20760990 7.78134760 7.67941515 9.20069310 9.55240880 8.20746030 10.62835560 9.83112040 9.03122745 14.61280530 11.41141220 4.63888905 14.09266230 11.55782740 6.21965280 19.45174260 12.78253640 8.57547450 20.59822890 12.37801180 7.29237180 18.69069510 12.48736160 4.78826145 16.68396330 11.40110300 8.58592050 16.02804240 10.85567040 7.02539775 16.24665120 12.59583640 7.33598955 18.05395800 16.50248660 7.03621125 18.13828050 15.60486660 8.57183655 17.11522110 15.01148300 7.24992855 19.61654250 15.01771940 4.57913745 20.94310530 16.01381580 7.71116190 19.64537190 8.32195840 5.25580335 20.47548660 8.01584480 7.52900940 16.09942260 5.75569320 6.14372445 17.10760650 7.25169460 4.45792740 16.08215430 8.29997140 8.67077670 16.68433020 5.92236900 8.75193270 18.45279210 8.65981580 10.10371230 19.06699590 7.10665800 10.07759385 19.14072450 5.36253280 4.42624830 18.68831940 4.38489940 5.70823710 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657 maximum and minimum number of plane-waves per node : 163657 163657 maximum number of plane-waves: 163657 maximum index in each direction: IXMAX= 48 IYMAX= 32 IZMAX= 24 IXMIN= -48 IYMIN= -32 IZMIN= -24 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 196 to avoid them WARNING: aliasing errors must be expected set NGY to 140 to avoid them WARNING: aliasing errors must be expected set NGZ to 98 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 563003. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7971. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2382 Maximum index for augmentation-charges 1421 (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) : 0.1448889E+04 (-0.4419579E+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 = 14194.33197265 -Hartree energ DENC = -19712.43153888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85515270 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00114817 eigenvalues EBANDS = -1102.71753761 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.88914921 eV energy without entropy = 1448.88800104 energy(sigma->0) = 1448.88876649 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1224108E+04 (-0.1148320E+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 = 14194.33197265 -Hartree energ DENC = -19712.43153888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85515270 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03255147 eigenvalues EBANDS = -2326.85660861 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.78148151 eV energy without entropy = 224.74893004 energy(sigma->0) = 224.77063102 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5872255E+03 (-0.5835395E+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 = 14194.33197265 -Hartree energ DENC = -19712.43153888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85515270 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02466788 eigenvalues EBANDS = -2914.07427480 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.44406826 eV energy without entropy = -362.46873615 energy(sigma->0) = -362.45229089 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7094583E+02 (-0.7071192E+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 = 14194.33197265 -Hartree energ DENC = -19712.43153888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85515270 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03913589 eigenvalues EBANDS = -2985.03457059 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.38989605 eV energy without entropy = -433.42903194 energy(sigma->0) = -433.40294134 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1591263E+01 (-0.1588560E+01) number of electron 184.0000005 magnetization augmentation part 8.2853220 magnetization Broyden mixing: rms(total) = 0.42614E+01 rms(broyden)= 0.42589E+01 rms(prec ) = 0.44214E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.33197265 -Hartree energ DENC = -19712.43153888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85515270 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03937546 eigenvalues EBANDS = -2986.62607298 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.98115887 eV energy without entropy = -435.02053433 energy(sigma->0) = -434.99428402 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.4592923E+02 (-0.1479499E+02) number of electron 184.0000008 magnetization augmentation part 6.3925456 magnetization Broyden mixing: rms(total) = 0.20804E+01 rms(broyden)= 0.20796E+01 rms(prec ) = 0.21188E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1513 1.1513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.33197265 -Hartree energ DENC = -20141.03812790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.15306108 PAW double counting = 10124.63348745 -9979.14260354 entropy T*S EENTRO = 0.04782475 eigenvalues EBANDS = -2532.27925280 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.05193271 eV energy without entropy = -389.09975746 energy(sigma->0) = -389.06787429 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3447312E+01 (-0.1376580E+01) number of electron 184.0000008 magnetization augmentation part 6.0994309 magnetization Broyden mixing: rms(total) = 0.10407E+01 rms(broyden)= 0.10404E+01 rms(prec ) = 0.10659E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2876 1.2876 1.2876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.33197265 -Hartree energ DENC = -20284.12490074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.36586430 PAW double counting = 15022.98870825 -14878.22064566 entropy T*S EENTRO = 0.02655514 eigenvalues EBANDS = -2393.21388053 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.60462099 eV energy without entropy = -385.63117613 energy(sigma->0) = -385.61347271 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1468169E+01 (-0.2191224E+00) number of electron 184.0000007 magnetization augmentation part 6.1961428 magnetization Broyden mixing: rms(total) = 0.43416E+00 rms(broyden)= 0.43408E+00 rms(prec ) = 0.45358E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4740 2.2728 1.0745 1.0745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.33197265 -Hartree energ DENC = -20357.09643965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.32746391 PAW double counting = 17238.54460878 -17093.98505348 entropy T*S EENTRO = 0.03634892 eigenvalues EBANDS = -2322.53705897 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.13645224 eV energy without entropy = -384.17280116 energy(sigma->0) = -384.14856855 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5412178E+00 (-0.1692825E+00) number of electron 184.0000007 magnetization augmentation part 6.1683592 magnetization Broyden mixing: rms(total) = 0.13384E+00 rms(broyden)= 0.13369E+00 rms(prec ) = 0.15208E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3117 2.2884 1.0953 0.9316 0.9316 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.33197265 -Hartree energ DENC = -20439.97560020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.52685328 PAW double counting = 18931.66671417 -18787.41655700 entropy T*S EENTRO = 0.02042297 eigenvalues EBANDS = -2242.99074594 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.59523449 eV energy without entropy = -383.61565745 energy(sigma->0) = -383.60204214 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.7648662E-01 (-0.2023041E-01) number of electron 184.0000006 magnetization augmentation part 6.1599370 magnetization Broyden mixing: rms(total) = 0.94735E-01 rms(broyden)= 0.94626E-01 rms(prec ) = 0.11137E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2323 2.3036 1.1271 1.0100 0.8604 0.8604 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.33197265 -Hartree energ DENC = -20456.59477786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.95340454 PAW double counting = 18991.47251671 -18847.19194485 entropy T*S EENTRO = 0.03420002 eigenvalues EBANDS = -2226.76582466 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51874786 eV energy without entropy = -383.55294789 energy(sigma->0) = -383.53014787 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.2329181E-01 (-0.1900570E-01) number of electron 184.0000007 magnetization augmentation part 6.1553385 magnetization Broyden mixing: rms(total) = 0.95468E-01 rms(broyden)= 0.95321E-01 rms(prec ) = 0.11301E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1905 2.2369 1.3428 1.1195 1.1195 0.9116 0.4128 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.33197265 -Hartree energ DENC = -20467.78868669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.19366188 PAW double counting = 19014.36089637 -18870.04814701 entropy T*S EENTRO = 0.04114214 eigenvalues EBANDS = -2215.82800098 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49545606 eV energy without entropy = -383.53659819 energy(sigma->0) = -383.50917010 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1140753E-01 (-0.3696232E-01) number of electron 184.0000007 magnetization augmentation part 6.1592908 magnetization Broyden mixing: rms(total) = 0.91788E-01 rms(broyden)= 0.91544E-01 rms(prec ) = 0.10467E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1264 2.1187 1.7903 1.0595 1.0595 0.7518 0.7518 0.3534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.33197265 -Hartree energ DENC = -20481.15493842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.39190240 PAW double counting = 18995.58197270 -18851.21848474 entropy T*S EENTRO = 0.03812478 eigenvalues EBANDS = -2202.69630348 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48404853 eV energy without entropy = -383.52217331 energy(sigma->0) = -383.49675679 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.2053992E-01 (-0.1449046E-01) number of electron 184.0000006 magnetization augmentation part 6.1542998 magnetization Broyden mixing: rms(total) = 0.69481E-01 rms(broyden)= 0.69230E-01 rms(prec ) = 0.82067E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0993 2.0761 2.0761 1.0853 1.0853 0.8122 0.8122 0.4237 0.4237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.33197265 -Hartree energ DENC = -20489.90776854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.55722553 PAW double counting = 18990.65022591 -18846.26926355 entropy T*S EENTRO = 0.04269553 eigenvalues EBANDS = -2194.11030172 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46350861 eV energy without entropy = -383.50620414 energy(sigma->0) = -383.47774045 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1065298E-01 (-0.6744836E-02) number of electron 184.0000007 magnetization augmentation part 6.1533311 magnetization Broyden mixing: rms(total) = 0.54480E-01 rms(broyden)= 0.54363E-01 rms(prec ) = 0.64863E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2003 2.5655 2.5655 1.0786 1.0786 0.9614 0.9614 0.7725 0.4097 0.4097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.33197265 -Hartree energ DENC = -20500.60296251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.73128122 PAW double counting = 18984.95653890 -18840.55192191 entropy T*S EENTRO = 0.04145322 eigenvalues EBANDS = -2183.60092279 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45285563 eV energy without entropy = -383.49430885 energy(sigma->0) = -383.46667337 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.5402672E-02 (-0.2552084E-02) number of electron 184.0000007 magnetization augmentation part 6.1507642 magnetization Broyden mixing: rms(total) = 0.37532E-01 rms(broyden)= 0.37316E-01 rms(prec ) = 0.44822E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1949 2.9246 2.5820 0.9232 0.9232 1.1053 1.1053 1.0234 0.4512 0.4512 0.4593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.33197265 -Hartree energ DENC = -20519.16697285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.99546945 PAW double counting = 18955.33659489 -18810.89181726 entropy T*S EENTRO = 0.03955940 eigenvalues EBANDS = -2165.33396483 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44745295 eV energy without entropy = -383.48701236 energy(sigma->0) = -383.46063942 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2447252E-02 (-0.1797414E-02) number of electron 184.0000007 magnetization augmentation part 6.1500584 magnetization Broyden mixing: rms(total) = 0.18154E-01 rms(broyden)= 0.18102E-01 rms(prec ) = 0.23883E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1936 3.2247 2.5334 0.9492 0.9492 1.0986 1.0986 0.9359 0.9359 0.4705 0.4705 0.4637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.33197265 -Hartree energ DENC = -20526.66654965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09522114 PAW double counting = 18950.53195249 -18806.08001537 entropy T*S EENTRO = 0.03928662 eigenvalues EBANDS = -2157.94347369 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44990021 eV energy without entropy = -383.48918683 energy(sigma->0) = -383.46299575 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.7175118E-02 (-0.3036204E-03) number of electron 184.0000007 magnetization augmentation part 6.1487276 magnetization Broyden mixing: rms(total) = 0.14897E-01 rms(broyden)= 0.14892E-01 rms(prec ) = 0.19516E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2488 3.6853 2.4685 1.0140 1.0140 1.2256 1.2256 1.1061 0.9380 0.9380 0.4615 0.4615 0.4482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.33197265 -Hartree energ DENC = -20533.01539049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14804565 PAW double counting = 18938.20100310 -18793.74394496 entropy T*S EENTRO = 0.03930269 eigenvalues EBANDS = -2151.65976957 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45707532 eV energy without entropy = -383.49637802 energy(sigma->0) = -383.47017622 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1035001E-01 (-0.2430687E-03) number of electron 184.0000007 magnetization augmentation part 6.1484009 magnetization Broyden mixing: rms(total) = 0.74139E-02 rms(broyden)= 0.73708E-02 rms(prec ) = 0.10731E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3703 4.5389 2.4953 2.2940 0.9612 0.9612 1.0091 1.0091 1.0689 1.0541 1.0541 0.4615 0.4615 0.4454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.33197265 -Hartree energ DENC = -20540.64457722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20253858 PAW double counting = 18929.03945957 -18784.57967524 entropy T*S EENTRO = 0.03936676 eigenvalues EBANDS = -2144.09821603 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46742534 eV energy without entropy = -383.50679210 energy(sigma->0) = -383.48054759 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1216355E-01 (-0.2204075E-03) number of electron 184.0000007 magnetization augmentation part 6.1482951 magnetization Broyden mixing: rms(total) = 0.56862E-02 rms(broyden)= 0.56824E-02 rms(prec ) = 0.70435E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4533 5.6636 2.6922 2.4032 1.0325 1.0325 1.1501 1.0996 1.0996 0.9997 0.9997 0.8049 0.4614 0.4614 0.4459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.33197265 -Hartree energ DENC = -20547.50972546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22975508 PAW double counting = 18921.65262020 -18777.19188817 entropy T*S EENTRO = 0.03925300 eigenvalues EBANDS = -2137.27328178 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47958889 eV energy without entropy = -383.51884189 energy(sigma->0) = -383.49267322 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.6255930E-02 (-0.9897994E-04) number of electron 184.0000007 magnetization augmentation part 6.1483361 magnetization Broyden mixing: rms(total) = 0.61105E-02 rms(broyden)= 0.60936E-02 rms(prec ) = 0.68761E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4001 5.7733 2.6715 2.4823 1.0479 1.0479 1.0081 1.0081 1.1071 1.0814 1.0814 0.4614 0.4614 0.4450 0.6623 0.6623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.33197265 -Hartree energ DENC = -20549.86914885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23426817 PAW double counting = 18921.04406256 -18776.58262870 entropy T*S EENTRO = 0.03919595 eigenvalues EBANDS = -2134.92527220 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48584482 eV energy without entropy = -383.52504077 energy(sigma->0) = -383.49891014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2537832E-02 (-0.1432117E-04) number of electron 184.0000007 magnetization augmentation part 6.1481528 magnetization Broyden mixing: rms(total) = 0.58466E-02 rms(broyden)= 0.58452E-02 rms(prec ) = 0.65562E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5033 6.2722 3.0588 2.5129 1.4753 1.4753 1.0226 1.0226 1.2229 0.9302 0.9302 0.9682 0.9682 0.8248 0.4613 0.4613 0.4459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.33197265 -Hartree energ DENC = -20550.22210389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23308997 PAW double counting = 18925.04001426 -18780.57891811 entropy T*S EENTRO = 0.03916663 eigenvalues EBANDS = -2134.57330976 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48838265 eV energy without entropy = -383.52754929 energy(sigma->0) = -383.50143820 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6915320E-02 (-0.6635768E-04) number of electron 184.0000007 magnetization augmentation part 6.1484705 magnetization Broyden mixing: rms(total) = 0.41808E-02 rms(broyden)= 0.41619E-02 rms(prec ) = 0.47250E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5472 7.1027 3.3181 2.3578 2.2182 0.9824 0.9824 1.0749 1.0749 1.1670 1.1670 0.8671 0.8671 0.9553 0.7986 0.4613 0.4613 0.4457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.33197265 -Hartree energ DENC = -20551.13187287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22128459 PAW double counting = 18934.77242217 -18790.31048400 entropy T*S EENTRO = 0.03917464 eigenvalues EBANDS = -2133.65950075 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49529797 eV energy without entropy = -383.53447261 energy(sigma->0) = -383.50835618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1705704E-02 (-0.1070184E-04) number of electron 184.0000007 magnetization augmentation part 6.1483295 magnetization Broyden mixing: rms(total) = 0.35563E-02 rms(broyden)= 0.35532E-02 rms(prec ) = 0.38903E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5033 7.1571 3.2420 2.2562 2.2562 1.2183 1.2183 1.1173 1.1173 0.9223 0.9223 0.9317 0.9317 0.4613 0.4613 0.4458 0.8199 0.8199 0.7599 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.33197265 -Hartree energ DENC = -20551.44681642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21893098 PAW double counting = 18934.96089835 -18790.49839986 entropy T*S EENTRO = 0.03912489 eigenvalues EBANDS = -2133.34441985 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49700368 eV energy without entropy = -383.53612857 energy(sigma->0) = -383.51004531 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.3548824E-03 (-0.2440582E-05) number of electron 184.0000007 magnetization augmentation part 6.1482088 magnetization Broyden mixing: rms(total) = 0.17647E-02 rms(broyden)= 0.17594E-02 rms(prec ) = 0.19875E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5368 7.3780 3.4621 2.0579 1.9589 1.9589 1.0004 1.0004 1.3005 1.0877 1.0877 0.9438 0.9438 1.0121 0.9108 0.9108 0.8175 0.4613 0.4613 0.4458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.33197265 -Hartree energ DENC = -20551.47469678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21822925 PAW double counting = 18933.60615156 -18789.14346703 entropy T*S EENTRO = 0.03909201 eigenvalues EBANDS = -2133.31634582 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49735856 eV energy without entropy = -383.53645057 energy(sigma->0) = -383.51038923 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1355237E-02 (-0.6653515E-05) number of electron 184.0000007 magnetization augmentation part 6.1481144 magnetization Broyden mixing: rms(total) = 0.87819E-03 rms(broyden)= 0.87224E-03 rms(prec ) = 0.10618E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5870 7.7377 4.2064 2.4279 2.4279 1.4217 1.4217 0.9988 0.9988 1.1890 1.1317 1.1317 0.9342 0.9342 0.9085 0.9085 0.7968 0.7968 0.4613 0.4613 0.4458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.33197265 -Hartree energ DENC = -20551.56778060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21578005 PAW double counting = 18932.64845063 -18788.18586103 entropy T*S EENTRO = 0.03908491 eigenvalues EBANDS = -2133.22206599 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49871380 eV energy without entropy = -383.53779871 energy(sigma->0) = -383.51174210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.8202404E-03 (-0.2908109E-05) number of electron 184.0000007 magnetization augmentation part 6.1481212 magnetization Broyden mixing: rms(total) = 0.74386E-03 rms(broyden)= 0.74181E-03 rms(prec ) = 0.86106E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6133 8.0310 4.5606 2.5013 2.5013 1.6117 1.6117 0.9969 0.9969 1.0110 1.0110 0.9365 0.9365 1.1045 1.1045 1.1068 0.4613 0.4613 0.4458 0.8485 0.8485 0.7914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.33197265 -Hartree energ DENC = -20551.64798604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21422594 PAW double counting = 18933.02691969 -18788.56442303 entropy T*S EENTRO = 0.03908737 eigenvalues EBANDS = -2133.14103621 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49953404 eV energy without entropy = -383.53862140 energy(sigma->0) = -383.51256316 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3180395E-03 (-0.9057592E-06) number of electron 184.0000007 magnetization augmentation part 6.1480925 magnetization Broyden mixing: rms(total) = 0.39899E-03 rms(broyden)= 0.39837E-03 rms(prec ) = 0.48459E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6715 8.3219 5.1222 2.6660 2.6660 1.9435 1.4307 1.4307 1.4170 0.9969 0.9969 0.9328 0.9328 0.9765 0.9765 0.4613 0.4613 0.4458 1.0442 1.0442 0.8511 0.8511 0.8040 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.33197265 -Hartree energ DENC = -20551.69023165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21416874 PAW double counting = 18932.81096932 -18788.34853117 entropy T*S EENTRO = 0.03907448 eigenvalues EBANDS = -2133.09898003 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49985208 eV energy without entropy = -383.53892655 energy(sigma->0) = -383.51287690 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2930649E-03 (-0.1334322E-05) number of electron 184.0000007 magnetization augmentation part 6.1480896 magnetization Broyden mixing: rms(total) = 0.57092E-03 rms(broyden)= 0.56931E-03 rms(prec ) = 0.63193E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6614 8.4599 5.3385 2.7828 2.5366 1.8495 1.4202 1.4202 1.5375 0.9904 0.9904 1.0484 1.0484 0.9234 0.9234 1.0949 1.0949 0.4613 0.4613 0.4458 0.8869 0.8869 0.8048 0.8048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.33197265 -Hartree energ DENC = -20551.72265876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21422470 PAW double counting = 18931.92953482 -18787.46717006 entropy T*S EENTRO = 0.03906810 eigenvalues EBANDS = -2133.06682219 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50014514 eV energy without entropy = -383.53921325 energy(sigma->0) = -383.51316784 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.4255591E-04 (-0.1988389E-06) number of electron 184.0000007 magnetization augmentation part 6.1480989 magnetization Broyden mixing: rms(total) = 0.33181E-03 rms(broyden)= 0.33121E-03 rms(prec ) = 0.36619E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6918 8.4835 5.5458 2.7862 2.6325 2.1807 2.1807 1.4134 1.4134 0.9849 0.9849 0.4613 0.4613 0.4458 0.9369 0.9369 1.0010 1.0010 1.1009 1.1009 1.0060 1.0060 0.8615 0.8615 0.8152 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.33197265 -Hartree energ DENC = -20551.72731078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21415899 PAW double counting = 18932.02365749 -18787.56129615 entropy T*S EENTRO = 0.03907443 eigenvalues EBANDS = -2133.06214992 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50018770 eV energy without entropy = -383.53926212 energy(sigma->0) = -383.51321251 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.7141140E-04 (-0.2390595E-06) number of electron 184.0000007 magnetization augmentation part 6.1480991 magnetization Broyden mixing: rms(total) = 0.24810E-03 rms(broyden)= 0.24776E-03 rms(prec ) = 0.27205E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6900 8.6393 5.9689 3.3709 2.5545 1.9631 1.5395 1.5395 1.4761 1.2546 1.2546 0.9873 0.9873 1.0066 1.0066 0.9396 0.9396 1.0561 1.0561 0.4613 0.4613 0.4458 0.8642 0.8642 0.8069 0.8069 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.33197265 -Hartree energ DENC = -20551.73486073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21409061 PAW double counting = 18932.10269577 -18787.64032938 entropy T*S EENTRO = 0.03907245 eigenvalues EBANDS = -2133.05460607 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50025911 eV energy without entropy = -383.53933156 energy(sigma->0) = -383.51328326 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1949173E-04 (-0.8208396E-07) number of electron 184.0000007 magnetization augmentation part 6.1480993 magnetization Broyden mixing: rms(total) = 0.14675E-03 rms(broyden)= 0.14656E-03 rms(prec ) = 0.16199E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6754 8.6474 6.0047 3.4230 2.5076 2.0152 1.7773 1.7773 1.2301 1.2301 0.9873 0.9873 1.0444 1.0444 0.9312 0.9312 1.1772 1.0869 1.0869 0.4613 0.4613 0.4458 0.8936 0.8936 0.8560 0.8560 0.8035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.33197265 -Hartree energ DENC = -20551.74008671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21409950 PAW double counting = 18932.03711501 -18787.57473468 entropy T*S EENTRO = 0.03907032 eigenvalues EBANDS = -2133.04942028 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50027860 eV energy without entropy = -383.53934892 energy(sigma->0) = -383.51330204 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1172572E-04 (-0.6079219E-07) number of electron 184.0000007 magnetization augmentation part 6.1481137 magnetization Broyden mixing: rms(total) = 0.94342E-04 rms(broyden)= 0.94144E-04 rms(prec ) = 0.10876E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7292 8.7421 6.4396 3.9011 2.5421 2.2246 1.9991 1.9991 1.2248 1.2248 1.3894 1.3894 0.9867 0.9867 0.9360 0.9360 0.9871 0.9871 0.4613 0.4613 0.4458 1.0697 1.0697 0.8847 0.8847 0.8454 0.8454 0.8262 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.33197265 -Hartree energ DENC = -20551.74150454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21405742 PAW double counting = 18932.10553910 -18787.64311209 entropy T*S EENTRO = 0.03906995 eigenvalues EBANDS = -2133.04801841 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50029033 eV energy without entropy = -383.53936028 energy(sigma->0) = -383.51331364 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1705413E-04 (-0.5567979E-07) number of electron 184.0000007 magnetization augmentation part 6.1481122 magnetization Broyden mixing: rms(total) = 0.89659E-04 rms(broyden)= 0.89363E-04 rms(prec ) = 0.97301E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7410 8.8286 6.8054 4.3703 2.8084 2.4386 1.8126 1.8126 1.2012 1.2012 1.4472 1.4472 0.9860 0.9860 0.9333 0.9333 1.0117 1.0117 0.4613 0.4613 0.4458 0.9230 0.9230 0.9951 0.9848 0.9848 0.8649 0.8649 0.8045 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.33197265 -Hartree energ DENC = -20551.74676653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21409253 PAW double counting = 18932.15571862 -18787.69329601 entropy T*S EENTRO = 0.03906738 eigenvalues EBANDS = -2133.04280160 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50030738 eV energy without entropy = -383.53937476 energy(sigma->0) = -383.51332984 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5051219E-05 (-0.2172166E-07) number of electron 184.0000007 magnetization augmentation part 6.1481122 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.33197265 -Hartree energ DENC = -20551.74887721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21410754 PAW double counting = 18932.16546714 -18787.70305639 entropy T*S EENTRO = 0.03906689 eigenvalues EBANDS = -2133.04069864 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50031243 eV energy without entropy = -383.53937932 energy(sigma->0) = -383.51333473 -------------------------------------------------------------------------------------------------------- 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 -57.5671 2 -57.3985 3 -57.9579 4 -57.6660 5 -57.5783 6 -58.0349 7 -93.0427 8 -93.5095 9 -93.0048 10 -92.7389 11 -92.7269 12 -93.1974 13 -93.5891 14 -93.1620 15 -92.7940 16 -92.8964 17 -79.3450 18 -79.6787 19 -80.4186 20 -80.2343 21 -79.5291 22 -79.8465 23 -80.5134 24 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-64.47795 -0.00473 -0.31169 -1.28455 augment 10.96667 10.21342 10.06040 -0.35856 1.47559 -0.04051 Kinetic 2746.28412 2742.57160 2721.37680 -7.61086 20.98459 3.76912 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.8192288 -10.9760687 -11.0858642 0.3887010 0.0150332 0.5389078 in kB -1.9260359 -1.9539565 -1.9735023 0.0691964 0.0026762 0.0959362 external PRESSURE = -1.9511649 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 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-.163E-12 -.114E-12 0.263E-12 -.394E+02 0.587E+02 0.326E+02 0.133E-02 0.129E-02 -.337E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.23097 10.56481 4.71030 -0.001341 -0.003657 0.006009 7.78914 7.96145 3.97874 -0.009888 -0.011664 0.001557 3.88335 9.14030 3.22935 -0.002853 0.003237 -0.003941 19.57622 12.75291 7.47928 0.015803 -0.013008 0.000354 16.68358 11.59891 7.50342 0.007032 -0.020370 0.022486 18.07736 15.49417 7.47759 0.003396 0.000860 -0.003657 7.84824 9.82479 4.08398 0.024036 -0.007735 0.006159 4.83035 10.73396 3.49531 0.015526 0.002467 0.001831 10.59282 10.80908 5.22546 0.037213 0.011221 0.011905 13.26484 9.51678 5.23283 -0.019491 0.035820 -0.018423 11.02357 8.46657 7.09084 -0.013000 0.024990 0.002949 18.39313 11.47570 6.76157 -0.009129 0.045670 0.004698 19.50467 14.48468 6.80611 0.022899 0.033839 0.007037 19.30085 8.42369 6.70852 -0.057654 -0.030339 -0.090652 17.35281 6.39644 5.65199 0.039931 -0.170143 -0.107679 17.20026 7.31258 8.57926 -0.227537 -0.080335 -0.417744 8.22461 10.48375 2.61565 0.003663 -0.004966 -0.021483 9.04984 10.23024 5.14634 -0.058929 -0.013692 -0.015672 5.56614 11.25094 2.08126 -0.013073 0.000574 0.002807 3.77100 11.95669 3.90125 0.000605 0.005691 0.000728 18.31741 11.64193 5.11654 -0.003456 0.004350 0.016516 18.98468 9.98179 7.12510 0.021048 -0.023051 0.024429 19.38030 14.26894 5.14892 0.001855 -0.012833 -0.001107 20.93328 15.31275 7.04152 -0.007115 0.013406 0.015147 11.63428 9.55102 5.84991 0.012664 -0.012678 0.000125 10.14909 9.22223 8.37210 -0.013828 -0.017280 -0.008620 13.91855 11.11328 5.32109 -0.000804 0.024363 -0.009448 17.93983 7.37763 6.97584 0.043295 0.122421 0.292616 18.25355 7.68740 9.87721 0.296038 0.070286 0.199641 18.40276 5.13967 5.08981 -0.088408 0.093627 -0.003137 5.88253 9.99237 5.58744 0.001561 0.006969 -0.002484 6.46685 11.58163 5.07228 -0.002069 -0.001433 -0.002831 7.46094 10.88966 2.15416 -0.000577 -0.004133 0.002010 7.63447 7.50060 4.96555 -0.005552 -0.004848 0.010840 8.74042 7.58014 3.57754 0.002032 0.000219 -0.001810 6.98597 7.61958 3.30807 -0.000956 0.003150 0.000471 3.08804 9.26497 2.47842 0.000787 0.000405 -0.000232 3.41701 8.78600 4.16226 -0.002324 0.002897 -0.001932 4.55539 8.34399 2.87538 -0.003421 -0.003968 -0.001712 5.00984 11.71307 1.43430 0.000762 0.001555 -0.000833 2.91882 11.70965 4.29087 -0.001182 -0.005280 0.001639 11.08450 11.20924 3.87820 0.004261 0.007594 -0.007998 10.55852 11.98649 6.14109 -0.004078 -0.001957 0.001819 13.98789 8.47278 6.02307 0.007050 -0.020716 0.004830 13.33031 9.17056 3.78177 -0.006168 -0.018215 -0.008525 10.07961 7.48383 6.48633 -0.003578 -0.008335 -0.000933 12.20761 7.78135 7.67942 0.005516 -0.005062 0.000961 9.20069 9.55241 8.20746 0.003696 -0.006256 -0.005941 10.62836 9.83112 9.03123 0.006291 0.010013 0.007054 14.61281 11.41141 4.63889 -0.003196 -0.020104 -0.020134 14.09266 11.55783 6.21965 -0.036938 -0.006337 -0.007728 19.45174 12.78254 8.57547 0.002837 0.003804 -0.002467 20.59823 12.37801 7.29237 0.011940 0.009162 -0.000514 18.69070 12.48736 4.78826 -0.005271 -0.006226 0.002196 16.68396 11.40110 8.58592 0.017844 0.014748 -0.000426 16.02804 10.85567 7.02540 0.008378 -0.007704 0.015983 16.24665 12.59584 7.33599 0.003413 -0.002532 0.006043 18.05396 16.50249 7.03621 0.002751 0.002551 0.000787 18.13828 15.60487 8.57184 0.004760 0.001747 -0.004764 17.11522 15.01148 7.24993 -0.007848 -0.003335 -0.000394 19.61654 15.01772 4.57914 0.004464 0.005839 -0.003178 20.94311 16.01382 7.71116 -0.001708 -0.012017 -0.012784 19.64537 8.32196 5.25580 0.006532 0.006742 0.025933 20.47549 8.01584 7.52901 0.019613 -0.002584 0.029820 16.09942 5.75569 6.14372 -0.003184 0.012120 0.011486 17.10761 7.25169 4.45793 -0.003838 0.017807 -0.006940 16.08215 8.29997 8.67078 0.030616 -0.020306 0.026648 16.68433 5.92237 8.75193 0.020791 0.019196 0.026938 18.45279 8.65982 10.10371 -0.031988 -0.031650 0.001729 19.06700 7.10666 10.07759 -0.071253 0.027392 -0.006689 19.14072 5.36253 4.42625 0.001731 -0.002975 -0.001386 18.68832 4.38490 5.70824 0.009003 -0.029009 0.010015 ----------------------------------------------------------------------------------- total drift: 0.017293 -0.038558 0.012323 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5003124305 eV energy without entropy= -383.5393793163 energy(sigma->0) = -383.51333473 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.671 1.492 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.493 0.013 2.178 5 0.673 1.506 0.017 2.195 6 0.672 1.504 0.017 2.193 7 0.667 0.960 0.333 1.960 8 0.672 0.958 0.317 1.948 9 0.677 0.962 0.267 1.906 10 0.678 0.984 0.239 1.901 11 0.679 0.981 0.235 1.895 12 0.666 0.961 0.336 1.962 13 0.672 0.959 0.318 1.949 14 0.673 0.966 0.275 1.914 15 0.679 0.982 0.237 1.897 16 0.680 0.980 0.236 1.896 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.212 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.948 0.010 4.202 22 1.234 2.978 0.005 4.217 23 1.242 2.953 0.010 4.204 24 1.245 2.943 0.010 4.199 25 0.974 2.195 0.006 3.175 26 0.963 2.235 0.014 3.212 27 0.964 2.235 0.014 3.213 28 0.974 2.195 0.006 3.175 29 0.963 2.238 0.014 3.215 30 0.963 2.233 0.014 3.211 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 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 0.152 0.001 0.000 0.153 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 0.160 0.004 0.000 0.164 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 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 0.164 59 0.161 0.002 0.000 0.164 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 0.152 64 0.153 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.152 69 0.160 0.004 0.000 0.165 70 0.160 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 33.10 55.78 3.03 91.91 total amount of memory used by VASP MPI-rank0 563003. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7971. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 704.583 User time (sec): 624.475 System time (sec): 80.108 Elapsed time (sec): 705.339 Maximum memory used (kb): 1304568. Average memory used (kb): N/A Minor page faults: 409994 Major page faults: 0 Voluntary context switches: 13167