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 03:53:20 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.369 0.577 0.412- 31 1.10 32 1.10 8 1.85 7 1.87 2 0.365 0.465 0.557- 36 1.10 35 1.10 34 1.10 7 1.87 3 0.458 0.501 0.393- 37 1.09 39 1.10 38 1.10 8 1.88 4 0.624 0.617 0.351- 52 1.10 53 1.10 13 1.87 12 1.88 5 0.590 0.522 0.504- 55 1.10 57 1.10 56 1.10 12 1.86 6 0.634 0.722 0.505- 59 1.10 58 1.10 60 1.10 13 1.87 7 0.346 0.550 0.523- 18 1.65 17 1.66 1 1.87 2 1.87 8 0.430 0.585 0.408- 20 1.66 19 1.69 1 1.85 3 1.88 9 0.241 0.553 0.557- 43 1.49 42 1.49 18 1.63 25 1.74 10 0.199 0.466 0.698- 45 1.49 44 1.49 27 1.73 25 1.75 11 0.222 0.407 0.515- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.581 0.555 0.389- 22 1.64 21 1.66 5 1.86 4 1.88 13 0.617 0.705 0.387- 24 1.66 23 1.68 4 1.87 6 1.87 14 0.572 0.430 0.250- 64 1.49 63 1.49 22 1.64 28 1.73 15 0.541 0.295 0.315- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.639 0.326 0.317- 67 1.49 68 1.49 29 1.72 28 1.75 17 0.360 0.607 0.599- 33 0.98 7 1.66 18 0.291 0.548 0.516- 9 1.63 7 1.65 19 0.444 0.620 0.506- 40 0.97 8 1.69 20 0.442 0.637 0.324- 41 0.97 8 1.66 21 0.534 0.599 0.384- 54 0.99 12 1.66 22 0.578 0.491 0.321- 12 1.64 14 1.64 23 0.562 0.722 0.376- 61 0.97 13 1.68 24 0.644 0.755 0.317- 62 0.97 13 1.66 25 0.222 0.475 0.591- 9 1.74 10 1.75 11 1.76 26 0.216 0.428 0.405- 48 1.02 49 1.02 11 1.72 27 0.149 0.505 0.718- 50 1.02 51 1.02 10 1.73 28 0.585 0.351 0.292- 14 1.73 16 1.75 15 1.76 29 0.680 0.372 0.266- 70 1.02 69 1.02 16 1.72 30 0.517 0.251 0.228- 72 1.02 71 1.02 15 1.72 31 0.359 0.541 0.360- 1 1.10 32 0.354 0.625 0.395- 1 1.10 33 0.390 0.625 0.588- 17 0.98 34 0.357 0.426 0.508- 2 1.10 35 0.350 0.451 0.621- 2 1.10 36 0.402 0.464 0.567- 2 1.10 37 0.494 0.507 0.391- 3 1.09 38 0.447 0.477 0.330- 3 1.10 39 0.449 0.466 0.447- 3 1.10 40 0.475 0.633 0.512- 19 0.97 41 0.473 0.635 0.306- 20 0.97 42 0.240 0.597 0.637- 9 1.49 43 0.212 0.581 0.485- 9 1.49 44 0.193 0.393 0.712- 10 1.49 45 0.231 0.496 0.764- 10 1.49 46 0.265 0.370 0.521- 11 1.49 47 0.184 0.363 0.542- 11 1.49 48 0.243 0.443 0.369- 26 1.02 49 0.188 0.452 0.383- 26 1.02 50 0.148 0.555 0.733- 27 1.02 51 0.121 0.492 0.685- 27 1.02 52 0.658 0.600 0.367- 4 1.10 53 0.622 0.617 0.278- 4 1.10 54 0.540 0.648 0.380- 21 0.99 55 0.621 0.494 0.509- 5 1.10 56 0.563 0.487 0.522- 5 1.10 57 0.590 0.562 0.554- 5 1.10 58 0.628 0.774 0.524- 6 1.10 59 0.669 0.710 0.515- 6 1.10 60 0.614 0.691 0.553- 6 1.10 61 0.550 0.767 0.373- 23 0.97 62 0.661 0.791 0.343- 24 0.97 63 0.525 0.427 0.221- 14 1.49 64 0.601 0.445 0.172- 14 1.49 65 0.561 0.244 0.376- 15 1.49 66 0.504 0.332 0.358- 15 1.49 67 0.649 0.331 0.415- 16 1.49 68 0.643 0.254 0.289- 16 1.49 69 0.694 0.412 0.296- 29 1.02 70 0.683 0.375 0.198- 29 1.02 71 0.495 0.274 0.187- 30 1.02 72 0.535 0.216 0.195- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.369016520 0.576768500 0.411979260 0.365380200 0.464689180 0.557111950 0.457651270 0.501327700 0.392968540 0.623911830 0.616632870 0.351174770 0.589567990 0.521914720 0.503626760 0.633721330 0.721746570 0.505478610 0.346217100 0.550008490 0.522622720 0.430464100 0.585058060 0.407752360 0.241006500 0.552951220 0.556714940 0.199214240 0.466477660 0.698071600 0.222116600 0.407142670 0.515488870 0.580539590 0.555374810 0.389216020 0.617093360 0.705286210 0.387488200 0.572198010 0.429799850 0.249690960 0.541010050 0.294676680 0.315252770 0.639124060 0.325503030 0.317024450 0.359779370 0.606608040 0.598806770 0.291356590 0.548428060 0.515592290 0.444045780 0.620137830 0.506320520 0.442411810 0.636994230 0.324467750 0.533556410 0.599478840 0.384486490 0.578311100 0.491348910 0.321151000 0.562379280 0.721662340 0.376399000 0.643748220 0.755328270 0.317172450 0.221614900 0.474842460 0.590683800 0.216046390 0.428235480 0.405034790 0.148751430 0.505368590 0.718430760 0.584607930 0.351406060 0.292480110 0.680193060 0.371573360 0.265773240 0.517248280 0.251409950 0.228112820 0.359343960 0.540883330 0.359535870 0.353796990 0.625341730 0.394725260 0.389645120 0.624887060 0.588422980 0.356790790 0.426117810 0.507691160 0.349667000 0.450793350 0.620759490 0.401685210 0.463569280 0.567219230 0.493818440 0.507340850 0.390670980 0.447145430 0.477119730 0.330477680 0.449440850 0.466217410 0.446866820 0.474984960 0.633375990 0.512338960 0.473361940 0.635496210 0.306104430 0.239514540 0.597223370 0.636959610 0.212226710 0.581073480 0.484899650 0.192593790 0.393412100 0.712420300 0.230766430 0.495694930 0.764141540 0.265373840 0.370441870 0.521394590 0.184481430 0.362614330 0.542168450 0.243067330 0.442980400 0.369147300 0.188098670 0.451830490 0.383031330 0.147965500 0.554999500 0.733243750 0.120757710 0.491571990 0.684808480 0.657987390 0.600181900 0.367306040 0.621996550 0.617068860 0.277719330 0.539815700 0.648116970 0.379895860 0.621150230 0.494396980 0.508660150 0.562779870 0.487041910 0.521914990 0.590069040 0.562027270 0.553671800 0.628154350 0.774483150 0.523603330 0.669222100 0.710191930 0.515348640 0.614401080 0.690981530 0.552620620 0.550340840 0.766608090 0.373012600 0.661419910 0.791064620 0.342762240 0.524677410 0.427188870 0.220778710 0.601312580 0.444946440 0.171810960 0.560882460 0.243787480 0.376416300 0.504119850 0.332426140 0.358479880 0.648535020 0.331434610 0.414509460 0.643008260 0.254063160 0.288803570 0.693656750 0.412238620 0.296178930 0.683209120 0.374521070 0.198415550 0.494802300 0.274249420 0.187497140 0.534571590 0.215751350 0.194543150 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) 0.36901652 0.57676850 0.41197926 0.36538020 0.46468918 0.55711195 0.45765127 0.50132770 0.39296854 0.62391183 0.61663287 0.35117477 0.58956799 0.52191472 0.50362676 0.63372133 0.72174657 0.50547861 0.34621710 0.55000849 0.52262272 0.43046410 0.58505806 0.40775236 0.24100650 0.55295122 0.55671494 0.19921424 0.46647766 0.69807160 0.22211660 0.40714267 0.51548887 0.58053959 0.55537481 0.38921602 0.61709336 0.70528621 0.38748820 0.57219801 0.42979985 0.24969096 0.54101005 0.29467668 0.31525277 0.63912406 0.32550303 0.31702445 0.35977937 0.60660804 0.59880677 0.29135659 0.54842806 0.51559229 0.44404578 0.62013783 0.50632052 0.44241181 0.63699423 0.32446775 0.53355641 0.59947884 0.38448649 0.57831110 0.49134891 0.32115100 0.56237928 0.72166234 0.37639900 0.64374822 0.75532827 0.31717245 0.22161490 0.47484246 0.59068380 0.21604639 0.42823548 0.40503479 0.14875143 0.50536859 0.71843076 0.58460793 0.35140606 0.29248011 0.68019306 0.37157336 0.26577324 0.51724828 0.25140995 0.22811282 0.35934396 0.54088333 0.35953587 0.35379699 0.62534173 0.39472526 0.38964512 0.62488706 0.58842298 0.35679079 0.42611781 0.50769116 0.34966700 0.45079335 0.62075949 0.40168521 0.46356928 0.56721923 0.49381844 0.50734085 0.39067098 0.44714543 0.47711973 0.33047768 0.44944085 0.46621741 0.44686682 0.47498496 0.63337599 0.51233896 0.47336194 0.63549621 0.30610443 0.23951454 0.59722337 0.63695961 0.21222671 0.58107348 0.48489965 0.19259379 0.39341210 0.71242030 0.23076643 0.49569493 0.76414154 0.26537384 0.37044187 0.52139459 0.18448143 0.36261433 0.54216845 0.24306733 0.44298040 0.36914730 0.18809867 0.45183049 0.38303133 0.14796550 0.55499950 0.73324375 0.12075771 0.49157199 0.68480848 0.65798739 0.60018190 0.36730604 0.62199655 0.61706886 0.27771933 0.53981570 0.64811697 0.37989586 0.62115023 0.49439698 0.50866015 0.56277987 0.48704191 0.52191499 0.59006904 0.56202727 0.55367180 0.62815435 0.77448315 0.52360333 0.66922210 0.71019193 0.51534864 0.61440108 0.69098153 0.55262062 0.55034084 0.76660809 0.37301260 0.66141991 0.79106462 0.34276224 0.52467741 0.42718887 0.22077871 0.60131258 0.44494644 0.17181096 0.56088246 0.24378748 0.37641630 0.50411985 0.33242614 0.35847988 0.64853502 0.33143461 0.41450946 0.64300826 0.25406316 0.28880357 0.69365675 0.41223862 0.29617893 0.68320912 0.37452107 0.19841555 0.49480230 0.27424942 0.18749714 0.53457159 0.21575135 0.19454315 position of ions in cartesian coordinates (Angst): 11.07049560 11.53537000 6.17968890 10.96140600 9.29378360 8.35667925 13.72953810 10.02655400 5.89452810 18.71735490 12.33265740 5.26762155 17.68703970 10.43829440 7.55440140 19.01163990 14.43493140 7.58217915 10.38651300 11.00016980 7.83934080 12.91392300 11.70116120 6.11628540 7.23019500 11.05902440 8.35072410 5.97642720 9.32955320 10.47107400 6.66349800 8.14285340 7.73233305 17.41618770 11.10749620 5.83824030 18.51280080 14.10572420 5.81232300 17.16594030 8.59599700 3.74536440 16.23030150 5.89353360 4.72879155 19.17372180 6.51006060 4.75536675 10.79338110 12.13216080 8.98210155 8.74069770 10.96856120 7.73388435 13.32137340 12.40275660 7.59480780 13.27235430 12.73988460 4.86701625 16.00669230 11.98957680 5.76729735 17.34933300 9.82697820 4.81726500 16.87137840 14.43324680 5.64598500 19.31244660 15.10656540 4.75758675 6.64844700 9.49684920 8.86025700 6.48139170 8.56470960 6.07552185 4.46254290 10.10737180 10.77646140 17.53823790 7.02812120 4.38720165 20.40579180 7.43146720 3.98659860 15.51744840 5.02819900 3.42169230 10.78031880 10.81766660 5.39303805 10.61390970 12.50683460 5.92087890 11.68935360 12.49774120 8.82634470 10.70372370 8.52235620 7.61536740 10.49001000 9.01586700 9.31139235 12.05055630 9.27138560 8.50828845 14.81455320 10.14681700 5.86006470 13.41436290 9.54239460 4.95716520 13.48322550 9.32434820 6.70300230 14.24954880 12.66751980 7.68508440 14.20085820 12.70992420 4.59156645 7.18543620 11.94446740 9.55439415 6.36680130 11.62146960 7.27349475 5.77781370 7.86824200 10.68630450 6.92299290 9.91389860 11.46212310 7.96121520 7.40883740 7.82091885 5.53444290 7.25228660 8.13252675 7.29201990 8.85960800 5.53720950 5.64296010 9.03660980 5.74546995 4.43896500 11.09999000 10.99865625 3.62273130 9.83143980 10.27212720 19.73962170 12.00363800 5.50959060 18.65989650 12.34137720 4.16578995 16.19447100 12.96233940 5.69843790 18.63450690 9.88793960 7.62990225 16.88339610 9.74083820 7.82872485 17.70207120 11.24054540 8.30507700 18.84463050 15.48966300 7.85404995 20.07666300 14.20383860 7.73022960 18.43203240 13.81963060 8.28930930 16.51022520 15.33216180 5.59518900 19.84259730 15.82129240 5.14143360 15.74032230 8.54377740 3.31168065 18.03937740 8.89892880 2.57716440 16.82647380 4.87574960 5.64624450 15.12359550 6.64852280 5.37719820 19.45605060 6.62869220 6.21764190 19.29024780 5.08126320 4.33205355 20.80970250 8.24477240 4.44268395 20.49627360 7.49042140 2.97623325 14.84406900 5.48498840 2.81245710 16.03714770 4.31502700 2.91814725 -------------------------------------------------------------------------------------------------------- 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 1508459. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7981. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2390 Maximum index for augmentation-charges 4250 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 306 total energy-change (2. order) : 0.1630354E+04 (-0.4227803E+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 = 16468.24048853 -Hartree energ DENC = -21982.62647474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.40666392 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02172773 eigenvalues EBANDS = -925.53796173 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1630.35439590 eV energy without entropy = 1630.33266816 energy(sigma->0) = 1630.34715332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1326919E+04 (-0.1248355E+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 = 16468.24048853 -Hartree energ DENC = -21982.62647474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.40666392 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.06935226 eigenvalues EBANDS = -2252.36617724 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 303.43510039 eV energy without entropy = 303.50445265 energy(sigma->0) = 303.45821781 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.6587983E+03 (-0.6518123E+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 = 16468.24048853 -Hartree energ DENC = -21982.62647474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.40666392 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02019085 eigenvalues EBANDS = -2911.25398935 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.36316861 eV energy without entropy = -355.38335946 energy(sigma->0) = -355.36989889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.7768366E+02 (-0.7740036E+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 = 16468.24048853 -Hartree energ DENC = -21982.62647474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.40666392 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03319671 eigenvalues EBANDS = -2988.95065152 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.04682492 eV energy without entropy = -433.08002163 energy(sigma->0) = -433.05789049 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1763187E+01 (-0.1759955E+01) number of electron 183.9999985 magnetization augmentation part 8.2927414 magnetization Broyden mixing: rms(total) = 0.42613E+01 rms(broyden)= 0.42588E+01 rms(prec ) = 0.44206E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16468.24048853 -Hartree energ DENC = -21982.62647474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.40666392 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03348157 eigenvalues EBANDS = -2990.71412347 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.81001201 eV energy without entropy = -434.84349358 energy(sigma->0) = -434.82117253 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4582742E+02 (-0.1479013E+02) number of electron 183.9999987 magnetization augmentation part 6.4169992 magnetization Broyden mixing: rms(total) = 0.20791E+01 rms(broyden)= 0.20783E+01 rms(prec ) = 0.21169E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1557 1.1557 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16468.24048853 -Hartree energ DENC = -22407.49848773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.63350798 PAW double counting = 10135.19024343 -9989.70626475 entropy T*S EENTRO = 0.04271712 eigenvalues EBANDS = -2540.12649817 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.98258799 eV energy without entropy = -389.02530512 energy(sigma->0) = -388.99682703 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.3499208E+01 (-0.1253491E+01) number of electron 183.9999987 magnetization augmentation part 6.1184372 magnetization Broyden mixing: rms(total) = 0.10355E+01 rms(broyden)= 0.10352E+01 rms(prec ) = 0.10604E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2940 1.2940 1.2940 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16468.24048853 -Hartree energ DENC = -22549.40855099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.87895030 PAW double counting = 15081.11762934 -14936.39257604 entropy T*S EENTRO = 0.04684637 eigenvalues EBANDS = -2402.20787353 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.48338042 eV energy without entropy = -385.53022679 energy(sigma->0) = -385.49899587 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1429528E+01 (-0.2095578E+00) number of electron 183.9999987 magnetization augmentation part 6.2166698 magnetization Broyden mixing: rms(total) = 0.41843E+00 rms(broyden)= 0.41838E+00 rms(prec ) = 0.43733E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4882 2.3009 1.0819 1.0819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16468.24048853 -Hartree energ DENC = -22621.47640587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.83237493 PAW double counting = 17310.08596822 -17165.57855645 entropy T*S EENTRO = 0.03268445 eigenvalues EBANDS = -2332.43211182 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.05385242 eV energy without entropy = -384.08653687 energy(sigma->0) = -384.06474724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5542499E+00 (-0.8808977E-01) number of electron 183.9999987 magnetization augmentation part 6.1853943 magnetization Broyden mixing: rms(total) = 0.12992E+00 rms(broyden)= 0.12959E+00 rms(prec ) = 0.14966E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3059 2.3140 1.0655 1.0655 0.7787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16468.24048853 -Hartree energ DENC = -22706.13774475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.10008800 PAW double counting = 19006.69470702 -18862.50555376 entropy T*S EENTRO = 0.04040660 eigenvalues EBANDS = -2251.17369979 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49960254 eV energy without entropy = -383.54000914 energy(sigma->0) = -383.51307140 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) : 0.5022670E-01 (-0.4608073E-01) number of electron 183.9999987 magnetization augmentation part 6.1761530 magnetization Broyden mixing: rms(total) = 0.84474E-01 rms(broyden)= 0.84122E-01 rms(prec ) = 0.10128E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2566 2.2573 1.4364 1.0381 1.0381 0.5129 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16468.24048853 -Hartree energ DENC = -22720.43102972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.45900201 PAW double counting = 19047.61869172 -18903.39911136 entropy T*S EENTRO = 0.03918381 eigenvalues EBANDS = -2237.21830642 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44937583 eV energy without entropy = -383.48855964 energy(sigma->0) = -383.46243710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.3239008E-01 (-0.2580153E-02) number of electron 183.9999987 magnetization augmentation part 6.1745993 magnetization Broyden mixing: rms(total) = 0.72311E-01 rms(broyden)= 0.72216E-01 rms(prec ) = 0.87963E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1321 2.2679 1.3793 0.9963 0.9963 0.5764 0.5764 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16468.24048853 -Hartree energ DENC = -22735.98463083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.72727861 PAW double counting = 19039.40883941 -18895.12714500 entropy T*S EENTRO = 0.03994930 eigenvalues EBANDS = -2221.96347138 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41698575 eV energy without entropy = -383.45693505 energy(sigma->0) = -383.43030218 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.9104578E-02 (-0.5577090E-02) number of electron 183.9999987 magnetization augmentation part 6.1741097 magnetization Broyden mixing: rms(total) = 0.59471E-01 rms(broyden)= 0.59343E-01 rms(prec ) = 0.74101E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2087 2.1633 2.1633 1.1135 1.1135 0.8084 0.7708 0.3282 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16468.24048853 -Hartree energ DENC = -22740.94811602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.82040909 PAW double counting = 19042.07133844 -18897.77895587 entropy T*S EENTRO = 0.04341039 eigenvalues EBANDS = -2217.09816133 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40788117 eV energy without entropy = -383.45129157 energy(sigma->0) = -383.42235130 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.1888213E-01 (-0.1081346E-01) number of electron 183.9999987 magnetization augmentation part 6.1722666 magnetization Broyden mixing: rms(total) = 0.78956E-01 rms(broyden)= 0.78632E-01 rms(prec ) = 0.89371E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2458 2.5337 2.5337 1.1405 1.1405 0.9867 0.6489 0.6489 0.3336 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16468.24048853 -Hartree energ DENC = -22763.33731273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19527489 PAW double counting = 19022.57167191 -18878.21706004 entropy T*S EENTRO = 0.04193246 eigenvalues EBANDS = -2195.12569967 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38899904 eV energy without entropy = -383.43093150 energy(sigma->0) = -383.40297653 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.9082231E-02 (-0.2079522E-01) number of electron 183.9999987 magnetization augmentation part 6.1720116 magnetization Broyden mixing: rms(total) = 0.49488E-01 rms(broyden)= 0.49047E-01 rms(prec ) = 0.57099E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2040 2.6440 2.6440 1.0968 1.0968 0.8711 0.8711 0.6482 0.6482 0.3155 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16468.24048853 -Hartree energ DENC = -22776.44467473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38137348 PAW double counting = 19011.30113678 -18866.91339889 entropy T*S EENTRO = 0.04546379 eigenvalues EBANDS = -2182.23201137 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37991681 eV energy without entropy = -383.42538060 energy(sigma->0) = -383.39507140 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.1277836E-04 (-0.1561494E-02) number of electron 183.9999987 magnetization augmentation part 6.1696705 magnetization Broyden mixing: rms(total) = 0.29357E-01 rms(broyden)= 0.29303E-01 rms(prec ) = 0.36008E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2127 3.1555 2.5315 1.1184 1.1184 0.9463 0.9463 0.8046 0.5934 0.5934 0.3189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16468.24048853 -Hartree energ DENC = -22783.21954958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.47783866 PAW double counting = 19006.80132686 -18862.40983300 entropy T*S EENTRO = 0.04557765 eigenvalues EBANDS = -2175.55745873 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37990403 eV energy without entropy = -383.42548168 energy(sigma->0) = -383.39509658 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.4455425E-02 (-0.5689002E-03) number of electron 183.9999987 magnetization augmentation part 6.1689573 magnetization Broyden mixing: rms(total) = 0.18784E-01 rms(broyden)= 0.18762E-01 rms(prec ) = 0.24139E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2363 3.3112 2.4864 1.3284 1.1697 1.1697 0.9364 0.7994 0.7994 0.6402 0.6402 0.3183 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16468.24048853 -Hartree energ DENC = -22792.54051864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.58036908 PAW double counting = 18993.14731649 -18848.74548191 entropy T*S EENTRO = 0.04803610 eigenvalues EBANDS = -2166.35627468 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38435945 eV energy without entropy = -383.43239555 energy(sigma->0) = -383.40037149 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.1056073E-01 (-0.1153323E-02) number of electron 183.9999987 magnetization augmentation part 6.1677450 magnetization Broyden mixing: rms(total) = 0.18698E-01 rms(broyden)= 0.18570E-01 rms(prec ) = 0.22479E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2260 3.5211 2.4836 1.3584 1.3584 1.0327 0.9201 0.9201 0.6428 0.6428 0.7881 0.7256 0.3184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16468.24048853 -Hartree energ DENC = -22800.12537547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.64008592 PAW double counting = 18988.79631059 -18844.39630012 entropy T*S EENTRO = 0.05208744 eigenvalues EBANDS = -2158.84392267 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39492018 eV energy without entropy = -383.44700762 energy(sigma->0) = -383.41228266 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.5770348E-02 (-0.4952575E-03) number of electron 183.9999987 magnetization augmentation part 6.1682525 magnetization Broyden mixing: rms(total) = 0.12691E-01 rms(broyden)= 0.12670E-01 rms(prec ) = 0.15939E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2276 3.5107 2.5425 1.4320 1.4320 1.0301 1.0301 1.0315 1.0315 0.6476 0.6476 0.6520 0.6520 0.3184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16468.24048853 -Hartree energ DENC = -22804.80928488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.65681508 PAW double counting = 18982.72456444 -18838.31997829 entropy T*S EENTRO = 0.05578829 eigenvalues EBANDS = -2154.19078929 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40069053 eV energy without entropy = -383.45647882 energy(sigma->0) = -383.41928663 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.5856193E-02 (-0.4638512E-03) number of electron 183.9999987 magnetization augmentation part 6.1679791 magnetization Broyden mixing: rms(total) = 0.11836E-01 rms(broyden)= 0.11827E-01 rms(prec ) = 0.13681E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2637 4.0725 2.4760 1.7056 1.7056 1.0700 1.0700 0.8489 0.8489 0.8218 0.8218 0.6449 0.6449 0.6417 0.3184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16468.24048853 -Hartree energ DENC = -22807.61231544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.66036340 PAW double counting = 18980.38201455 -18835.97750878 entropy T*S EENTRO = 0.05653653 eigenvalues EBANDS = -2151.39783112 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40654673 eV energy without entropy = -383.46308326 energy(sigma->0) = -383.42539224 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.3585556E-02 (-0.1152850E-03) number of electron 183.9999987 magnetization augmentation part 6.1676395 magnetization Broyden mixing: rms(total) = 0.10203E-01 rms(broyden)= 0.10198E-01 rms(prec ) = 0.11485E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3303 4.7425 2.6284 2.2857 1.1021 1.1021 1.3358 1.0586 1.0586 0.8704 0.8704 0.6382 0.6382 0.6523 0.6523 0.3184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16468.24048853 -Hartree energ DENC = -22810.19126736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.67358740 PAW double counting = 18980.03741240 -18835.63014861 entropy T*S EENTRO = 0.05652415 eigenvalues EBANDS = -2148.83843438 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41013228 eV energy without entropy = -383.46665643 energy(sigma->0) = -383.42897366 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.4177523E-02 (-0.1405877E-03) number of electron 183.9999987 magnetization augmentation part 6.1676607 magnetization Broyden mixing: rms(total) = 0.10762E-01 rms(broyden)= 0.10750E-01 rms(prec ) = 0.12152E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3988 5.7227 2.5957 2.5957 1.4842 1.0572 1.0572 1.1123 1.1123 0.6430 0.6430 0.8405 0.8405 0.9229 0.7174 0.7174 0.3184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16468.24048853 -Hartree energ DENC = -22812.07609241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.67746895 PAW double counting = 18978.06089289 -18833.65257162 entropy T*S EENTRO = 0.05663518 eigenvalues EBANDS = -2146.96283692 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41430980 eV energy without entropy = -383.47094498 energy(sigma->0) = -383.43318820 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.5011283E-02 (-0.2622286E-03) number of electron 183.9999987 magnetization augmentation part 6.1673653 magnetization Broyden mixing: rms(total) = 0.49605E-02 rms(broyden)= 0.48793E-02 rms(prec ) = 0.56413E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3962 6.2250 2.9566 2.4271 1.1090 1.1090 1.2782 1.0819 1.0819 1.0338 1.0338 0.6459 0.6459 0.7605 0.7605 0.3184 0.6342 0.6342 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16468.24048853 -Hartree energ DENC = -22813.64955132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.67608697 PAW double counting = 18980.65418158 -18836.24532710 entropy T*S EENTRO = 0.05706064 eigenvalues EBANDS = -2145.39396598 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41932109 eV energy without entropy = -383.47638173 energy(sigma->0) = -383.43834130 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.2032525E-02 (-0.4767454E-04) number of electron 183.9999987 magnetization augmentation part 6.1672214 magnetization Broyden mixing: rms(total) = 0.37890E-02 rms(broyden)= 0.37799E-02 rms(prec ) = 0.44572E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4331 6.4397 3.1261 2.4096 1.5635 1.5635 0.9478 0.9478 1.1270 1.1270 1.0371 1.0371 0.6443 0.6443 0.7388 0.7388 0.7782 0.3184 0.6062 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16468.24048853 -Hartree energ DENC = -22813.98755874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.67193857 PAW double counting = 18980.11371388 -18835.70493129 entropy T*S EENTRO = 0.05718143 eigenvalues EBANDS = -2145.05389157 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42135361 eV energy without entropy = -383.47853504 energy(sigma->0) = -383.44041409 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.3616993E-02 (-0.3528189E-04) number of electron 183.9999987 magnetization augmentation part 6.1674062 magnetization Broyden mixing: rms(total) = 0.19451E-02 rms(broyden)= 0.19345E-02 rms(prec ) = 0.25064E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4900 7.1026 3.6463 2.2910 2.2910 1.0907 1.0907 1.2077 1.2077 1.1315 1.1315 0.8659 0.8659 0.6445 0.6445 0.7398 0.7398 0.3184 0.6829 0.6184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16468.24048853 -Hartree energ DENC = -22814.22243809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.66247051 PAW double counting = 18981.35711124 -18836.94732936 entropy T*S EENTRO = 0.05775571 eigenvalues EBANDS = -2144.81473474 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42497061 eV energy without entropy = -383.48272632 energy(sigma->0) = -383.44422251 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.2213317E-02 (-0.2076820E-04) number of electron 183.9999987 magnetization augmentation part 6.1674439 magnetization Broyden mixing: rms(total) = 0.25823E-02 rms(broyden)= 0.25795E-02 rms(prec ) = 0.29414E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4334 7.1195 3.6679 2.2950 2.2950 1.1145 1.1145 1.2329 1.2329 1.1249 1.1249 0.6444 0.6444 0.8188 0.8188 0.7337 0.7337 0.6750 0.6128 0.3184 0.3459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16468.24048853 -Hartree energ DENC = -22814.53904300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.65801687 PAW double counting = 18982.57681489 -18838.16659864 entropy T*S EENTRO = 0.05832604 eigenvalues EBANDS = -2144.49689421 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42718392 eV energy without entropy = -383.48550996 energy(sigma->0) = -383.44662593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1916707E-03 (-0.4466012E-05) number of electron 183.9999987 magnetization augmentation part 6.1673089 magnetization Broyden mixing: rms(total) = 0.21247E-02 rms(broyden)= 0.21239E-02 rms(prec ) = 0.24789E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3975 7.1679 3.7012 2.2966 2.2966 1.1046 1.1046 1.2786 1.2786 1.0887 1.0887 0.8483 0.8483 0.6445 0.6445 0.7399 0.7399 0.3184 0.6997 0.6145 0.4212 0.4212 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16468.24048853 -Hartree energ DENC = -22814.55536290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.65781589 PAW double counting = 18982.58103467 -18838.17094523 entropy T*S EENTRO = 0.05846535 eigenvalues EBANDS = -2144.48057749 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42737559 eV energy without entropy = -383.48584094 energy(sigma->0) = -383.44686404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1046192E-03 (-0.2940349E-06) number of electron 183.9999987 magnetization augmentation part 6.1673253 magnetization Broyden mixing: rms(total) = 0.21483E-02 rms(broyden)= 0.21482E-02 rms(prec ) = 0.25098E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3851 7.1627 3.7309 2.3210 2.3210 1.0967 1.0967 1.2693 1.2693 0.7357 0.7357 1.0880 1.0880 0.6444 0.6444 0.8330 0.8330 0.7443 0.7443 0.3184 0.6978 0.6149 0.4825 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16468.24048853 -Hartree energ DENC = -22814.55761230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.65725252 PAW double counting = 18982.47011579 -18838.05994791 entropy T*S EENTRO = 0.05852481 eigenvalues EBANDS = -2144.47800724 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42748021 eV energy without entropy = -383.48600502 energy(sigma->0) = -383.44698848 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 204 total energy-change (2. order) :-0.2478338E-03 (-0.4953088E-06) number of electron 183.9999987 magnetization augmentation part 6.1673381 magnetization Broyden mixing: rms(total) = 0.22031E-02 rms(broyden)= 0.22028E-02 rms(prec ) = 0.25733E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3614 7.1810 3.7007 2.3131 2.3131 0.8189 1.1058 1.1058 1.2731 1.2731 1.0861 1.0861 0.6862 0.6862 0.8335 0.8335 0.6444 0.6444 0.7475 0.7475 0.3184 0.7049 0.6171 0.5920 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16468.24048853 -Hartree energ DENC = -22814.55410152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.65635892 PAW double counting = 18982.15989253 -18837.74960440 entropy T*S EENTRO = 0.05876829 eigenvalues EBANDS = -2144.48123599 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42772805 eV energy without entropy = -383.48649634 energy(sigma->0) = -383.44731748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) : 0.4777800E-04 (-0.2382357E-06) number of electron 183.9999987 magnetization augmentation part 6.1673506 magnetization Broyden mixing: rms(total) = 0.21699E-02 rms(broyden)= 0.21698E-02 rms(prec ) = 0.25372E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3521 7.1904 3.7093 2.3293 2.3293 1.1677 1.1115 1.1115 0.8209 0.8209 1.2236 1.2236 1.1131 1.1131 0.6444 0.6444 0.8096 0.8096 0.7525 0.7525 0.3184 0.7185 0.6122 0.5616 0.5616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16468.24048853 -Hartree energ DENC = -22814.55627974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.65654482 PAW double counting = 18982.20410466 -18837.79382696 entropy T*S EENTRO = 0.05869552 eigenvalues EBANDS = -2144.47911269 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42768027 eV energy without entropy = -383.48637579 energy(sigma->0) = -383.44724544 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.7132720E-04 (-0.2381600E-06) number of electron 183.9999987 magnetization augmentation part 6.1673306 magnetization Broyden mixing: rms(total) = 0.20339E-02 rms(broyden)= 0.20339E-02 rms(prec ) = 0.23815E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5004 7.5001 3.9276 2.9881 2.4672 2.4672 1.4280 1.4280 1.1823 1.1823 1.0756 1.0756 1.1644 1.1644 0.7661 0.7661 0.6446 0.6446 0.3184 0.9126 0.7537 0.7537 0.7832 0.7832 0.7163 0.6165 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16468.24048853 -Hartree energ DENC = -22814.58305883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.65675911 PAW double counting = 18982.11504038 -18837.70480571 entropy T*S EENTRO = 0.05864276 eigenvalues EBANDS = -2144.45252343 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42775159 eV energy without entropy = -383.48639436 energy(sigma->0) = -383.44729918 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.8769849E-03 (-0.3144577E-04) number of electron 183.9999987 magnetization augmentation part 6.1669644 magnetization Broyden mixing: rms(total) = 0.34490E-02 rms(broyden)= 0.34433E-02 rms(prec ) = 0.36905E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4675 7.4710 3.3640 3.9082 2.4767 2.4767 1.4936 1.4936 1.1983 1.1983 1.0010 1.0010 1.1167 1.1167 0.7628 0.7628 0.6446 0.6446 0.9291 0.3184 0.7607 0.7607 0.7144 0.7144 0.6959 0.6271 0.5033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16468.24048853 -Hartree energ DENC = -22814.86124684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.65827267 PAW double counting = 18980.97678196 -18836.56694621 entropy T*S EENTRO = 0.05777834 eigenvalues EBANDS = -2144.17546262 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42862858 eV energy without entropy = -383.48640692 energy(sigma->0) = -383.44788803 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.2127193E-04 (-0.7007679E-05) number of electron 183.9999987 magnetization augmentation part 6.1669704 magnetization Broyden mixing: rms(total) = 0.36734E-02 rms(broyden)= 0.36731E-02 rms(prec ) = 0.38782E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4263 7.4770 3.5811 3.9425 2.4917 2.4917 1.4883 1.4883 1.1865 1.1865 0.9599 0.9599 1.1082 1.1082 0.9543 0.7848 0.7848 0.6447 0.6447 0.7224 0.7224 0.6787 0.6787 0.6925 0.6284 0.3184 0.4517 0.3330 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16468.24048853 -Hartree energ DENC = -22814.84639924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.65818390 PAW double counting = 18980.86457208 -18836.45470279 entropy T*S EENTRO = 0.05762540 eigenvalues EBANDS = -2144.19012333 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42864985 eV energy without entropy = -383.48627525 energy(sigma->0) = -383.44785832 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1296679E-04 (-0.3276931E-06) number of electron 183.9999987 magnetization augmentation part 6.1669518 magnetization Broyden mixing: rms(total) = 0.33751E-02 rms(broyden)= 0.33750E-02 rms(prec ) = 0.35715E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5404 7.7474 5.7136 4.1715 2.5110 2.5110 1.5756 1.5756 1.0486 1.0486 1.0483 1.0483 1.0564 1.0564 1.0660 1.0660 0.7480 0.7480 0.6446 0.6446 0.3184 0.9180 0.7825 0.7825 0.7291 0.7291 0.7417 0.6139 0.4856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16468.24048853 -Hartree energ DENC = -22814.85797938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.65816537 PAW double counting = 18980.86142886 -18836.45160078 entropy T*S EENTRO = 0.05748387 eigenvalues EBANDS = -2144.17835488 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42866282 eV energy without entropy = -383.48614669 energy(sigma->0) = -383.44782411 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.8823380E-04 (-0.6214718E-05) number of electron 183.9999987 magnetization augmentation part 6.1670031 magnetization Broyden mixing: rms(total) = 0.26236E-02 rms(broyden)= 0.26203E-02 rms(prec ) = 0.28258E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5639 7.8440 6.8559 4.2433 2.5750 2.5750 1.6097 1.6097 1.1253 1.1253 1.0638 1.0638 1.0683 1.0536 1.0536 0.9996 0.9996 0.7595 0.7595 0.6446 0.6446 0.3184 0.7838 0.7838 0.6964 0.6964 0.7158 0.6180 0.5340 0.5340 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16468.24048853 -Hartree energ DENC = -22814.94819036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.65810706 PAW double counting = 18981.16893333 -18836.75913761 entropy T*S EENTRO = 0.05647586 eigenvalues EBANDS = -2144.08713346 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42875105 eV energy without entropy = -383.48522691 energy(sigma->0) = -383.44757634 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.9129105E-04 (-0.1237536E-04) number of electron 183.9999987 magnetization augmentation part 6.1669574 magnetization Broyden mixing: rms(total) = 0.27882E-02 rms(broyden)= 0.27870E-02 rms(prec ) = 0.30079E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5017 7.8469 6.1033 4.3050 2.5965 2.5965 1.5814 1.5814 1.0881 1.0881 0.3679 1.0788 1.0788 1.0742 1.0229 1.0229 1.0195 1.0195 0.7439 0.7439 0.6446 0.6446 0.8082 0.8082 0.3184 0.7164 0.7164 0.6949 0.6554 0.6011 0.4826 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16468.24048853 -Hartree energ DENC = -22814.99589762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.65864971 PAW double counting = 18981.20329382 -18836.79352066 entropy T*S EENTRO = 0.05592851 eigenvalues EBANDS = -2144.03949023 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42884234 eV energy without entropy = -383.48477086 energy(sigma->0) = -383.44748518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.3715667E-04 (-0.4106538E-05) number of electron 183.9999987 magnetization augmentation part 6.1669862 magnetization Broyden mixing: rms(total) = 0.32902E-02 rms(broyden)= 0.32897E-02 rms(prec ) = 0.34887E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4684 7.8795 5.3239 4.3230 2.6159 2.6159 1.1343 1.5609 1.5609 1.1071 1.1071 1.0763 1.0763 1.1068 1.0931 1.0931 0.9588 0.9588 0.7498 0.7498 0.6446 0.6446 0.7790 0.7790 0.7351 0.7351 0.3184 0.7087 0.6200 0.5746 0.4681 0.4208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16468.24048853 -Hartree energ DENC = -22814.95524043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.65788197 PAW double counting = 18980.97677096 -18836.56687179 entropy T*S EENTRO = 0.05636459 eigenvalues EBANDS = -2144.07997893 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42887950 eV energy without entropy = -383.48524409 energy(sigma->0) = -383.44766770 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.4905822E-05 (-0.2193739E-05) number of electron 183.9999987 magnetization augmentation part 6.1669862 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16468.24048853 -Hartree energ DENC = -22814.94597532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.65756245 PAW double counting = 18980.86114681 -18836.45122831 entropy T*S EENTRO = 0.05661949 eigenvalues EBANDS = -2144.08919384 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42887459 eV energy without entropy = -383.48549409 energy(sigma->0) = -383.44774776 -------------------------------------------------------------------------------------------------------- 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 -57.0126 2 -57.1323 3 -57.1509 4 -58.0161 5 -57.8743 6 -58.3644 7 -92.7389 8 -92.8056 9 -93.1155 10 -92.9815 11 -92.9581 12 -93.5683 13 -93.9924 14 -93.4100 15 -93.0392 16 -93.1387 17 -78.9835 18 -79.6471 19 -79.7955 20 -79.4560 21 -79.8704 22 -80.1708 23 -81.0412 24 -80.6434 25 -72.1588 26 -72.3503 27 -72.5216 28 -72.1788 29 -72.6388 30 -72.3957 31 -41.1753 32 -41.0748 33 -43.1022 34 -40.9638 35 -40.9341 36 -40.9900 37 -41.0161 38 -41.0091 39 -41.0249 40 -44.1422 41 -43.7931 42 -39.8904 43 -39.8054 44 -40.0019 45 -39.9805 46 -39.9065 47 -39.9779 48 -43.0435 49 -43.0676 50 -43.1895 51 -43.2084 52 -42.1184 53 -42.0665 54 -43.7191 55 -41.6946 56 -41.6375 57 -41.7313 58 -42.1707 59 -42.1507 60 -42.1270 61 -45.3282 62 -45.0549 63 -40.1363 64 -40.1133 65 -40.0969 66 -40.0682 67 -40.0688 68 -40.0790 69 -43.3754 70 -43.3445 71 -43.1228 72 -43.1479 E-fermi : -5.3610 XC(G=0): -1.0546 alpha+bet 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-------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4514.38535 5900.91204 6052.93064 1559.09993 982.70594 -2207.86949 Hartree 6264.82235 7963.17697 8586.60632 1300.58898 812.55919 -2020.23379 E(xc) -723.36526 -724.08613 -725.42191 0.73962 0.41244 -0.24000 Local -12712.76387-15842.19041-16675.15461 -2833.81138 -1767.34324 4230.92994 n-local -66.60629 -62.40321 -66.37136 0.28620 0.38618 0.52545 augment 8.36579 9.80556 13.45209 -1.28829 -1.11258 -0.02580 Kinetic 2695.65784 2730.23108 2789.87021 -23.38163 -28.06637 -3.39703 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -6.7413380 -11.7913432 -11.3258866 2.2334285 -0.4584491 -0.3107250 in kB -1.2000910 -2.0990914 -2.0162310 0.3975943 -0.0816130 -0.0553152 external PRESSURE = -1.7718045 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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-.587E+01 -.947E+02 -.699E+00 -.365E+00 0.719E+01 0.338E-03 0.162E-02 -.149E-01 0.607E+02 -.447E+01 0.606E+02 -.656E+02 0.768E+01 -.649E+02 0.486E+01 -.319E+01 0.426E+01 0.500E-02 -.448E-02 0.568E-02 -.308E+02 0.780E+02 0.503E+02 0.344E+02 -.831E+02 -.538E+02 -.363E+01 0.514E+01 0.352E+01 -.698E-02 0.633E-02 0.481E-02 ----------------------------------------------------------------------------------------------- -.106E+03 -.496E+02 0.751E+01 0.448E-12 0.711E-13 0.277E-12 0.106E+03 0.495E+02 -.761E+01 -.161E+00 0.657E-01 0.702E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.07050 11.53537 6.17969 -0.171397 -0.034079 0.057472 10.96141 9.29378 8.35668 -0.075197 0.041346 -0.016012 13.72954 10.02655 5.89453 -0.095617 -0.104594 -0.010187 18.71735 12.33266 5.26762 0.107321 0.149448 -0.036416 17.68704 10.43829 7.55440 0.023020 -0.008543 0.040912 19.01164 14.43493 7.58218 0.062596 0.024146 -0.009164 10.38651 11.00017 7.83934 0.214212 0.063402 0.064369 12.91392 11.70116 6.11629 -0.040793 -0.088563 -0.044028 7.23019 11.05902 8.35072 0.102153 0.151339 -0.052930 5.97643 9.32955 10.47107 0.035989 -0.014957 0.067310 6.66350 8.14285 7.73233 0.030891 -0.026538 0.002000 17.41619 11.10750 5.83824 -0.002708 0.048684 -0.065545 18.51280 14.10572 5.81232 0.035812 0.077373 0.016116 17.16594 8.59600 3.74536 -0.004336 -0.115868 -0.032528 16.23030 5.89353 4.72879 0.001296 0.013121 -0.035069 19.17372 6.51006 4.75537 0.016296 0.018828 0.001372 10.79338 12.13216 8.98210 -0.037486 -0.039309 -0.047686 8.74070 10.96856 7.73388 -0.178668 -0.027018 0.025241 13.32137 12.40276 7.59481 -0.070938 -0.056925 -0.047082 13.27235 12.73988 4.86702 -0.143053 -0.041711 0.002057 16.00669 11.98958 5.76730 -0.009402 -0.219609 0.046960 17.34933 9.82698 4.81727 0.013956 0.059715 0.045166 16.87138 14.43325 5.64598 -0.025946 0.038734 -0.040665 19.31245 15.10657 4.75759 0.145477 0.040820 0.052720 6.64845 9.49685 8.86026 -0.056803 -0.083206 -0.000248 6.48139 8.56471 6.07552 -0.016786 0.012422 0.007574 4.46254 10.10737 10.77646 -0.008113 0.010047 -0.017563 17.53824 7.02812 4.38720 -0.025884 0.038026 0.022756 20.40579 7.43147 3.98660 0.023360 0.036198 0.017181 15.51745 5.02820 3.42169 0.024476 0.060031 0.090801 10.78032 10.81767 5.39304 -0.043017 0.023006 0.010756 10.61391 12.50683 5.92088 -0.004000 -0.026032 0.009175 11.68935 12.49774 8.82634 -0.037305 -0.035269 0.008467 10.70372 8.52236 7.61537 -0.000176 -0.018008 0.002792 10.49001 9.01587 9.31139 -0.014766 -0.018583 0.017034 12.05056 9.27139 8.50829 0.001743 0.011269 0.008729 14.81455 10.14682 5.86006 -0.037651 -0.134593 -0.016066 13.41436 9.54239 4.95717 -0.028833 0.091001 -0.052931 13.48323 9.32435 6.70300 -0.043035 0.053145 0.088772 14.24955 12.66752 7.68508 0.119915 -0.040844 -0.001971 14.20086 12.70992 4.59157 0.199369 -0.085940 -0.052048 7.18544 11.94447 9.55439 -0.032682 -0.008331 0.001416 6.36680 11.62147 7.27349 -0.025935 -0.003592 0.011808 5.77781 7.86824 10.68630 0.000593 -0.003980 -0.002417 6.92299 9.91390 11.46212 -0.003281 -0.001212 -0.018269 7.96122 7.40884 7.82092 -0.020474 0.017308 0.005732 5.53444 7.25229 8.13253 -0.006967 0.010725 -0.002155 7.29202 8.85961 5.53721 0.009593 0.003470 -0.004348 5.64296 9.03661 5.74547 -0.001142 0.004543 -0.004354 4.43896 11.09999 10.99866 0.000915 0.013314 0.004277 3.62273 9.83144 10.27213 -0.007222 -0.001709 0.000090 19.73962 12.00364 5.50959 0.053883 -0.013718 0.067110 18.65990 12.34138 4.16579 -0.001500 0.024218 -0.081541 16.19447 12.96234 5.69844 -0.163755 0.036790 -0.020981 18.63451 9.88794 7.62990 0.075745 -0.035667 -0.014013 16.88340 9.74084 7.82872 -0.065788 -0.016484 -0.004474 17.70207 11.24055 8.30508 0.001333 0.048409 0.038514 18.84463 15.48966 7.85405 0.034122 -0.016901 0.007537 20.07666 14.20384 7.73023 0.038589 0.023182 0.076779 18.43203 13.81963 8.28931 0.023949 0.012004 -0.074425 16.51023 15.33216 5.59519 0.118148 -0.038449 -0.006432 19.84260 15.82129 5.14143 0.036825 0.041185 -0.040790 15.74032 8.54378 3.31168 -0.037907 0.026420 0.007190 18.03938 8.89893 2.57716 0.024177 0.033096 0.001032 16.82647 4.87575 5.64624 0.003884 0.018163 -0.009159 15.12360 6.64852 5.37720 -0.016565 0.009797 0.000671 19.45605 6.62869 6.21764 0.010044 0.000618 0.003228 19.29025 5.08126 4.33205 -0.024414 0.020695 -0.003698 20.80970 8.24477 4.44268 -0.012030 -0.031728 -0.020895 20.49627 7.49042 2.97623 -0.007164 0.002707 0.008028 14.84407 5.48499 2.81246 -0.018875 0.013334 -0.025414 16.03715 4.31503 2.91815 0.027928 -0.030115 -0.027639 ----------------------------------------------------------------------------------- total drift: 0.014050 0.014410 -0.028822 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4288745942 eV energy without entropy= -383.4854940853 energy(sigma->0) = -383.44774776 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.499 0.013 2.184 2 0.672 1.504 0.017 2.193 3 0.673 1.508 0.017 2.199 4 0.672 1.496 0.013 2.181 5 0.672 1.509 0.017 2.199 6 0.671 1.505 0.017 2.194 7 0.667 0.959 0.333 1.959 8 0.673 0.960 0.315 1.948 9 0.674 0.968 0.277 1.919 10 0.679 0.982 0.236 1.897 11 0.680 0.980 0.236 1.895 12 0.664 0.962 0.339 1.965 13 0.673 0.959 0.317 1.949 14 0.671 0.963 0.276 1.911 15 0.678 0.980 0.236 1.893 16 0.679 0.979 0.239 1.897 17 1.244 2.947 0.011 4.201 18 1.233 2.981 0.004 4.219 19 1.244 2.946 0.010 4.200 20 1.247 2.943 0.011 4.201 21 1.245 2.955 0.010 4.210 22 1.230 2.988 0.004 4.221 23 1.236 2.970 0.009 4.215 24 1.246 2.945 0.011 4.201 25 0.977 2.188 0.006 3.171 26 0.962 2.240 0.014 3.216 27 0.965 2.230 0.014 3.209 28 0.974 2.195 0.006 3.175 29 0.959 2.245 0.014 3.218 30 0.962 2.238 0.014 3.214 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.149 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.164 36 0.162 0.002 0.000 0.164 37 0.164 0.002 0.000 0.166 38 0.162 0.002 0.000 0.164 39 0.162 0.002 0.000 0.164 40 0.155 0.006 0.000 0.161 41 0.155 0.006 0.000 0.161 42 0.152 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.151 0.001 0.000 0.152 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.160 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.144 0.006 0.000 0.150 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 0.165 58 0.161 0.002 0.000 0.163 59 0.162 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.152 0.006 0.000 0.158 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.153 64 0.152 0.001 0.000 0.153 65 0.151 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 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.166 -------------------------------------------------- tot 33.09 55.83 3.04 91.96 total amount of memory used by VASP MPI-rank0 1508459. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7981. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 341.399 User time (sec): 335.297 System time (sec): 6.102 Elapsed time (sec): 341.464 Maximum memory used (kb): 2964292. Average memory used (kb): N/A Minor page faults: 276663 Major page faults: 0 Voluntary context switches: 3939