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 08:23:02 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 0.220 0.526 0.334- 31 1.10 32 1.11 8 1.85 7 1.88 2 0.272 0.395 0.286- 36 1.10 34 1.10 35 1.10 7 1.87 3 0.142 0.455 0.235- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.649 0.642 0.479- 52 1.10 53 1.11 12 1.87 13 1.88 5 0.556 0.582 0.506- 57 1.05 56 1.08 55 1.14 12 1.86 6 0.590 0.776 0.478- 60 1.10 59 1.10 58 1.11 13 1.89 7 0.273 0.489 0.292- 18 1.65 17 1.66 2 1.87 1 1.88 8 0.173 0.535 0.253- 20 1.66 19 1.67 1 1.85 3 1.87 9 0.364 0.538 0.367- 42 1.48 43 1.51 18 1.65 25 1.74 10 0.447 0.470 0.350- 44 1.49 45 1.49 25 1.74 27 1.80 11 0.379 0.420 0.493- 47 1.50 46 1.51 26 1.74 25 1.74 12 0.608 0.579 0.439- 21 1.62 22 1.65 5 1.86 4 1.87 13 0.640 0.728 0.433- 23 1.67 24 1.68 4 1.88 6 1.89 14 0.632 0.423 0.428- 64 1.49 63 1.51 22 1.63 28 1.76 15 0.566 0.322 0.357- 66 1.49 65 1.50 30 1.73 28 1.74 16 0.561 0.367 0.553- 68 1.50 67 1.50 29 1.72 28 1.79 17 0.286 0.520 0.193- 33 0.98 7 1.66 18 0.312 0.512 0.364- 7 1.65 9 1.65 19 0.198 0.561 0.160- 40 0.98 8 1.67 20 0.138 0.595 0.282- 41 0.97 8 1.66 21 0.595 0.587 0.335- 54 0.97 12 1.62 22 0.626 0.502 0.455- 14 1.63 12 1.65 23 0.634 0.716 0.323- 61 0.97 13 1.67 24 0.686 0.773 0.447- 62 0.97 13 1.68 25 0.396 0.471 0.405- 11 1.74 9 1.74 10 1.74 26 0.350 0.458 0.580- 48 1.02 49 1.02 11 1.74 27 0.456 0.559 0.334- 50 0.95 51 1.12 10 1.80 28 0.585 0.371 0.444- 15 1.74 14 1.76 16 1.79 29 0.597 0.387 0.638- 69 0.99 70 0.99 16 1.72 30 0.600 0.259 0.318- 71 1.02 72 1.03 15 1.73 31 0.209 0.498 0.392- 1 1.10 32 0.228 0.577 0.358- 1 1.11 33 0.261 0.542 0.163- 17 0.98 34 0.267 0.372 0.352- 2 1.10 35 0.304 0.377 0.259- 2 1.10 36 0.245 0.379 0.241- 2 1.10 37 0.116 0.461 0.186- 3 1.10 38 0.126 0.437 0.298- 3 1.10 39 0.164 0.415 0.212- 3 1.10 40 0.179 0.584 0.116- 19 0.98 41 0.110 0.582 0.307- 20 0.97 42 0.380 0.558 0.277- 9 1.48 43 0.365 0.597 0.430- 9 1.51 44 0.478 0.434 0.411- 10 1.49 45 0.452 0.438 0.260- 10 1.49 46 0.347 0.369 0.455- 11 1.51 47 0.419 0.387 0.532- 11 1.50 48 0.319 0.476 0.568- 26 1.02 49 0.366 0.489 0.623- 26 1.02 50 0.487 0.564 0.318- 27 0.95 51 0.446 0.585 0.396- 27 1.12 52 0.640 0.643 0.550- 4 1.10 53 0.685 0.629 0.470- 4 1.11 54 0.607 0.624 0.302- 21 0.97 55 0.561 0.587 0.581- 5 1.14 56 0.544 0.534 0.485- 5 1.08 57 0.536 0.622 0.484- 5 1.05 58 0.589 0.827 0.449- 6 1.11 59 0.592 0.783 0.551- 6 1.10 60 0.558 0.753 0.463- 6 1.10 61 0.641 0.753 0.283- 23 0.97 62 0.686 0.805 0.494- 24 0.97 63 0.642 0.418 0.330- 14 1.51 64 0.671 0.401 0.482- 14 1.49 65 0.524 0.290 0.390- 15 1.50 66 0.558 0.365 0.277- 15 1.49 67 0.524 0.417 0.562- 16 1.50 68 0.544 0.298 0.563- 16 1.50 69 0.602 0.434 0.654- 29 0.99 70 0.624 0.358 0.652- 29 0.99 71 0.625 0.270 0.274- 30 1.02 72 0.610 0.221 0.359- 30 1.03 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) 0.219940120 0.526141960 0.333710350 0.272175320 0.395428710 0.286033170 0.142095760 0.454903050 0.235481230 0.649256530 0.641840420 0.479058610 0.555851060 0.582184210 0.506307800 0.590435770 0.776389730 0.478045330 0.273479510 0.488837490 0.291850990 0.173380140 0.534670500 0.253227590 0.364008340 0.537732320 0.367324990 0.447459480 0.470321540 0.349885090 0.379047220 0.419992930 0.492657400 0.607780260 0.578563500 0.439094820 0.639640910 0.727830120 0.432517570 0.632037200 0.423061350 0.427816810 0.566036130 0.322276250 0.356641670 0.561454590 0.367398140 0.552937930 0.286376500 0.520215740 0.192999330 0.311822300 0.511686810 0.364352840 0.197836230 0.561388030 0.159752820 0.137979430 0.595122260 0.281526170 0.594694770 0.587167960 0.335270260 0.625848390 0.501595500 0.455039290 0.633706780 0.716375350 0.322642530 0.686467670 0.772963250 0.446569910 0.396394260 0.471263530 0.405377680 0.350295180 0.458070630 0.579557150 0.456483570 0.558572060 0.333856740 0.585499090 0.371056910 0.444033900 0.597473880 0.386633400 0.638473620 0.600255170 0.259156190 0.318109740 0.208640060 0.497557320 0.392486000 0.228383710 0.576767530 0.357936810 0.261229050 0.542180280 0.163027320 0.266915570 0.372308690 0.351790870 0.303921330 0.376508820 0.259223580 0.245437800 0.378668500 0.241036990 0.115541520 0.461118590 0.185511460 0.126482140 0.437478310 0.297799700 0.164281520 0.414728750 0.212176250 0.179025750 0.583876120 0.115736720 0.109519850 0.581992080 0.307372060 0.379802950 0.557511450 0.277331180 0.365024070 0.596621320 0.429851150 0.478273050 0.433747380 0.410942560 0.451743250 0.438100870 0.260452990 0.347036160 0.368511820 0.455469500 0.419275300 0.386628150 0.532338890 0.319039930 0.475588540 0.568247690 0.366170580 0.489472120 0.622713740 0.486815290 0.563829890 0.317501310 0.445596110 0.584929110 0.395703630 0.640403560 0.642691530 0.550327430 0.685053890 0.628848710 0.470026050 0.607319570 0.624390250 0.301894280 0.560534490 0.586597930 0.581220970 0.543767880 0.533743060 0.485275120 0.535801870 0.621765880 0.483940520 0.589482540 0.827086620 0.448587510 0.592275350 0.782618630 0.551021040 0.558064690 0.752821490 0.462939180 0.641076630 0.753004830 0.283277960 0.685941370 0.805282410 0.494383950 0.642376090 0.417646790 0.329576940 0.670925720 0.401492360 0.482163340 0.524104400 0.289596830 0.389694150 0.557800690 0.365133110 0.276791230 0.524240440 0.416968980 0.561609790 0.543752830 0.297928210 0.563266990 0.602361980 0.434262870 0.653902030 0.623599740 0.357829110 0.652239530 0.625299660 0.270054130 0.274116450 0.610127880 0.220573710 0.358749800 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) 0.21994012 0.52614196 0.33371035 0.27217532 0.39542871 0.28603317 0.14209576 0.45490305 0.23548123 0.64925653 0.64184042 0.47905861 0.55585106 0.58218421 0.50630780 0.59043577 0.77638973 0.47804533 0.27347951 0.48883749 0.29185099 0.17338014 0.53467050 0.25322759 0.36400834 0.53773232 0.36732499 0.44745948 0.47032154 0.34988509 0.37904722 0.41999293 0.49265740 0.60778026 0.57856350 0.43909482 0.63964091 0.72783012 0.43251757 0.63203720 0.42306135 0.42781681 0.56603613 0.32227625 0.35664167 0.56145459 0.36739814 0.55293793 0.28637650 0.52021574 0.19299933 0.31182230 0.51168681 0.36435284 0.19783623 0.56138803 0.15975282 0.13797943 0.59512226 0.28152617 0.59469477 0.58716796 0.33527026 0.62584839 0.50159550 0.45503929 0.63370678 0.71637535 0.32264253 0.68646767 0.77296325 0.44656991 0.39639426 0.47126353 0.40537768 0.35029518 0.45807063 0.57955715 0.45648357 0.55857206 0.33385674 0.58549909 0.37105691 0.44403390 0.59747388 0.38663340 0.63847362 0.60025517 0.25915619 0.31810974 0.20864006 0.49755732 0.39248600 0.22838371 0.57676753 0.35793681 0.26122905 0.54218028 0.16302732 0.26691557 0.37230869 0.35179087 0.30392133 0.37650882 0.25922358 0.24543780 0.37866850 0.24103699 0.11554152 0.46111859 0.18551146 0.12648214 0.43747831 0.29779970 0.16428152 0.41472875 0.21217625 0.17902575 0.58387612 0.11573672 0.10951985 0.58199208 0.30737206 0.37980295 0.55751145 0.27733118 0.36502407 0.59662132 0.42985115 0.47827305 0.43374738 0.41094256 0.45174325 0.43810087 0.26045299 0.34703616 0.36851182 0.45546950 0.41927530 0.38662815 0.53233889 0.31903993 0.47558854 0.56824769 0.36617058 0.48947212 0.62271374 0.48681529 0.56382989 0.31750131 0.44559611 0.58492911 0.39570363 0.64040356 0.64269153 0.55032743 0.68505389 0.62884871 0.47002605 0.60731957 0.62439025 0.30189428 0.56053449 0.58659793 0.58122097 0.54376788 0.53374306 0.48527512 0.53580187 0.62176588 0.48394052 0.58948254 0.82708662 0.44858751 0.59227535 0.78261863 0.55102104 0.55806469 0.75282149 0.46293918 0.64107663 0.75300483 0.28327796 0.68594137 0.80528241 0.49438395 0.64237609 0.41764679 0.32957694 0.67092572 0.40149236 0.48216334 0.52410440 0.28959683 0.38969415 0.55780069 0.36513311 0.27679123 0.52424044 0.41696898 0.56160979 0.54375283 0.29792821 0.56326699 0.60236198 0.43426287 0.65390203 0.62359974 0.35782911 0.65223953 0.62529966 0.27005413 0.27411645 0.61012788 0.22057371 0.35874980 position of ions in cartesian coordinates (Angst): 6.59820360 10.52283920 5.00565525 8.16525960 7.90857420 4.29049755 4.26287280 9.09806100 3.53221845 19.47769590 12.83680840 7.18587915 16.67553180 11.64368420 7.59461700 17.71307310 15.52779460 7.17067995 8.20438530 9.77674980 4.37776485 5.20140420 10.69341000 3.79841385 10.92025020 10.75464640 5.50987485 13.42378440 9.40643080 5.24827635 11.37141660 8.39985860 7.38986100 18.23340780 11.57127000 6.58642230 19.18922730 14.55660240 6.48776355 18.96111600 8.46122700 6.41725215 16.98108390 6.44552500 5.34962505 16.84363770 7.34796280 8.29406895 8.59129500 10.40431480 2.89498995 9.35466900 10.23373620 5.46529260 5.93508690 11.22776060 2.39629230 4.13938290 11.90244520 4.22289255 17.84084310 11.74335920 5.02905390 18.77545170 10.03191000 6.82558935 19.01120340 14.32750700 4.83963795 20.59403010 15.45926500 6.69854865 11.89182780 9.42527060 6.08066520 10.50885540 9.16141260 8.69335725 13.69450710 11.17144120 5.00785110 17.56497270 7.42113820 6.66050850 17.92421640 7.73266800 9.57710430 18.00765510 5.18312380 4.77164610 6.25920180 9.95114640 5.88729000 6.85151130 11.53535060 5.36905215 7.83687150 10.84360560 2.44540980 8.00746710 7.44617380 5.27686305 9.11763990 7.53017640 3.88835370 7.36313400 7.57337000 3.61555485 3.46624560 9.22237180 2.78267190 3.79446420 8.74956620 4.46699550 4.92844560 8.29457500 3.18264375 5.37077250 11.67752240 1.73605080 3.28559550 11.63984160 4.61058090 11.39408850 11.15022900 4.15996770 10.95072210 11.93242640 6.44776725 14.34819150 8.67494760 6.16413840 13.55229750 8.76201740 3.90679485 10.41108480 7.37023640 6.83204250 12.57825900 7.73256300 7.98508335 9.57119790 9.51177080 8.52371535 10.98511740 9.78944240 9.34070610 14.60445870 11.27659780 4.76251965 13.36788330 11.69858220 5.93555445 19.21210680 12.85383060 8.25491145 20.55161670 12.57697420 7.05039075 18.21958710 12.48780500 4.52841420 16.81603470 11.73195860 8.71831455 16.31303640 10.67486120 7.27912680 16.07405610 12.43531760 7.25910780 17.68447620 16.54173240 6.72881265 17.76826050 15.65237260 8.26531560 16.74194070 15.05642980 6.94408770 19.23229890 15.06009660 4.24916940 20.57824110 16.10564820 7.41575925 19.27128270 8.35293580 4.94365410 20.12777160 8.02984720 7.23245010 15.72313200 5.79193660 5.84541225 16.73402070 7.30266220 4.15186845 15.72721320 8.33937960 8.42414685 16.31258490 5.95856420 8.44900485 18.07085940 8.68525740 9.80853045 18.70799220 7.15658220 9.78359295 18.75898980 5.40108260 4.11174675 18.30383640 4.41147420 5.38124700 -------------------------------------------------------------------------------------------------------- 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 563007. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7975. 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 2386 Maximum index for augmentation-charges 1425 (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) : 0.1447948E+04 (-0.4423673E+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 = 15000.51543809 -Hartree energ DENC = -20516.97654199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.08087360 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03544925 eigenvalues EBANDS = -1105.55726065 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.94791049 eV energy without entropy = 1447.91246123 energy(sigma->0) = 1447.93609407 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1220869E+04 (-0.1144755E+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 = 15000.51543809 -Hartree energ DENC = -20516.97654199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.08087360 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05360156 eigenvalues EBANDS = -2326.44436336 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 227.07896008 eV energy without entropy = 227.02535852 energy(sigma->0) = 227.06109290 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.5947658E+03 (-0.5914480E+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 = 15000.51543809 -Hartree energ DENC = -20516.97654199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.08087360 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03042737 eigenvalues EBANDS = -2921.18696559 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -367.68681635 eV energy without entropy = -367.71724371 energy(sigma->0) = -367.69695880 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6464485E+02 (-0.6442700E+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 = 15000.51543809 -Hartree energ DENC = -20516.97654199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.08087360 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02263355 eigenvalues EBANDS = -2985.82401892 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.33166348 eV energy without entropy = -432.35429704 energy(sigma->0) = -432.33920800 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1415378E+01 (-0.1412546E+01) number of electron 183.9999993 magnetization augmentation part 8.2974419 magnetization Broyden mixing: rms(total) = 0.42687E+01 rms(broyden)= 0.42663E+01 rms(prec ) = 0.44291E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15000.51543809 -Hartree energ DENC = -20516.97654199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.08087360 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02271453 eigenvalues EBANDS = -2987.23947817 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.74704176 eV energy without entropy = -433.76975629 energy(sigma->0) = -433.75461327 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4599050E+02 (-0.1506406E+02) number of electron 183.9999996 magnetization augmentation part 6.3830936 magnetization Broyden mixing: rms(total) = 0.20883E+01 rms(broyden)= 0.20875E+01 rms(prec ) = 0.21260E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1442 1.1442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15000.51543809 -Hartree energ DENC = -20945.55690914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.38233074 PAW double counting = 10116.07858636 -9970.59099260 entropy T*S EENTRO = 0.03427821 eigenvalues EBANDS = -2532.86097435 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.75653710 eV energy without entropy = -387.79081531 energy(sigma->0) = -387.76796317 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3424443E+01 (-0.1264941E+01) number of electron 183.9999998 magnetization augmentation part 6.0977925 magnetization Broyden mixing: rms(total) = 0.10463E+01 rms(broyden)= 0.10460E+01 rms(prec ) = 0.10721E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2788 1.2788 1.2788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15000.51543809 -Hartree energ DENC = -21086.04581675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.43386222 PAW double counting = 14990.55772950 -14845.77396305 entropy T*S EENTRO = 0.04530945 eigenvalues EBANDS = -2396.30635921 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.33209415 eV energy without entropy = -384.37740360 energy(sigma->0) = -384.34719730 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1412861E+01 (-0.3440009E+00) number of electron 183.9999998 magnetization augmentation part 6.1860046 magnetization Broyden mixing: rms(total) = 0.44693E+00 rms(broyden)= 0.44685E+00 rms(prec ) = 0.46631E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4367 2.1929 1.0586 1.0586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15000.51543809 -Hartree energ DENC = -21159.80817937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.39664850 PAW double counting = 17191.70288044 -17047.13549898 entropy T*S EENTRO = 0.02609344 eigenvalues EBANDS = -2324.85832113 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.91923342 eV energy without entropy = -382.94532686 energy(sigma->0) = -382.92793123 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5710388E+00 (-0.9963360E-01) number of electron 183.9999998 magnetization augmentation part 6.1693107 magnetization Broyden mixing: rms(total) = 0.11289E+00 rms(broyden)= 0.11279E+00 rms(prec ) = 0.13296E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3378 2.3000 1.0110 1.0110 1.0290 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15000.51543809 -Hartree energ DENC = -21238.93873239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.29616348 PAW double counting = 18788.82368837 -18644.53683176 entropy T*S EENTRO = 0.01944099 eigenvalues EBANDS = -2248.76906701 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.34819464 eV energy without entropy = -382.36763562 energy(sigma->0) = -382.35467497 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.9101426E-01 (-0.1798100E-01) number of electron 183.9999998 magnetization augmentation part 6.1526627 magnetization Broyden mixing: rms(total) = 0.78062E-01 rms(broyden)= 0.78024E-01 rms(prec ) = 0.94612E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2879 2.2223 1.3608 1.0359 1.0359 0.7848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15000.51543809 -Hartree energ DENC = -21264.00772418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.10530346 PAW double counting = 18970.09911814 -18825.80937698 entropy T*S EENTRO = 0.03849850 eigenvalues EBANDS = -2224.44014301 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.25718038 eV energy without entropy = -382.29567888 energy(sigma->0) = -382.27001321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2677561E-01 (-0.3664128E-02) number of electron 183.9999998 magnetization augmentation part 6.1520463 magnetization Broyden mixing: rms(total) = 0.53202E-01 rms(broyden)= 0.53179E-01 rms(prec ) = 0.69074E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3146 1.9903 1.9903 1.1510 1.1510 0.9068 0.6981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15000.51543809 -Hartree energ DENC = -21278.35920293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.31978972 PAW double counting = 18947.71039361 -18803.35905418 entropy T*S EENTRO = 0.04307768 eigenvalues EBANDS = -2210.34255235 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.23040476 eV energy without entropy = -382.27348244 energy(sigma->0) = -382.24476399 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2202863E-01 (-0.5465007E-02) number of electron 183.9999998 magnetization augmentation part 6.1470618 magnetization Broyden mixing: rms(total) = 0.52235E-01 rms(broyden)= 0.52144E-01 rms(prec ) = 0.65176E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2911 2.0679 2.0679 1.2141 1.2141 0.9957 0.9957 0.4823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15000.51543809 -Hartree energ DENC = -21297.95404873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.67055591 PAW double counting = 18945.54819623 -18801.14536627 entropy T*S EENTRO = 0.04206737 eigenvalues EBANDS = -2191.12692433 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.20837613 eV energy without entropy = -382.25044350 energy(sigma->0) = -382.22239859 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.5225237E-02 (-0.8686881E-02) number of electron 183.9999998 magnetization augmentation part 6.1475813 magnetization Broyden mixing: rms(total) = 0.48901E-01 rms(broyden)= 0.48708E-01 rms(prec ) = 0.58762E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3204 2.5461 2.5461 1.1609 1.1609 0.9578 0.9578 0.8755 0.3578 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15000.51543809 -Hartree energ DENC = -21309.26879783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.86623516 PAW double counting = 18948.29471033 -18803.87826176 entropy T*S EENTRO = 0.04442532 eigenvalues EBANDS = -2180.01860581 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.20315089 eV energy without entropy = -382.24757621 energy(sigma->0) = -382.21795933 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.4687969E-02 (-0.1373588E-02) number of electron 183.9999998 magnetization augmentation part 6.1450539 magnetization Broyden mixing: rms(total) = 0.23042E-01 rms(broyden)= 0.22919E-01 rms(prec ) = 0.31073E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3255 2.6182 2.6182 1.2659 1.2659 1.0085 1.0085 1.0219 0.7744 0.3485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15000.51543809 -Hartree energ DENC = -21323.25042856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.03713196 PAW double counting = 18921.61073401 -18777.15907183 entropy T*S EENTRO = 0.04144542 eigenvalues EBANDS = -2166.23541760 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.19846292 eV energy without entropy = -382.23990834 energy(sigma->0) = -382.21227806 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8340439E-02 (-0.8313111E-03) number of electron 183.9999998 magnetization augmentation part 6.1444743 magnetization Broyden mixing: rms(total) = 0.23280E-01 rms(broyden)= 0.23255E-01 rms(prec ) = 0.28706E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3208 3.1628 2.5613 1.3488 1.3488 1.0402 1.0402 0.8751 0.8751 0.6045 0.3509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15000.51543809 -Hartree energ DENC = -21332.82155905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13401153 PAW double counting = 18911.54188852 -18767.08375032 entropy T*S EENTRO = 0.04024480 eigenvalues EBANDS = -2156.77478253 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.20680336 eV energy without entropy = -382.24704816 energy(sigma->0) = -382.22021829 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4013980E-02 (-0.7439816E-03) number of electron 183.9999998 magnetization augmentation part 6.1447620 magnetization Broyden mixing: rms(total) = 0.10902E-01 rms(broyden)= 0.10830E-01 rms(prec ) = 0.15591E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3549 3.6847 2.5060 1.4900 1.4900 1.0833 1.0833 0.9494 0.9494 0.8557 0.3532 0.4584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15000.51543809 -Hartree energ DENC = -21339.63022871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19870159 PAW double counting = 18899.60204911 -18755.13505447 entropy T*S EENTRO = 0.04133631 eigenvalues EBANDS = -2150.04476487 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.21081734 eV energy without entropy = -382.25215366 energy(sigma->0) = -382.22459611 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.8898519E-02 (-0.2351915E-03) number of electron 183.9999998 magnetization augmentation part 6.1438374 magnetization Broyden mixing: rms(total) = 0.63018E-02 rms(broyden)= 0.62954E-02 rms(prec ) = 0.94940E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4412 4.5395 2.3324 2.3324 1.1911 1.1911 1.0912 1.0912 0.9360 0.8917 0.8917 0.3528 0.4528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15000.51543809 -Hartree energ DENC = -21346.64234753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25114971 PAW double counting = 18893.74153685 -18749.27219974 entropy T*S EENTRO = 0.04059941 eigenvalues EBANDS = -2143.09559825 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.21971586 eV energy without entropy = -382.26031527 energy(sigma->0) = -382.23324900 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.8600628E-02 (-0.1733223E-03) number of electron 183.9999998 magnetization augmentation part 6.1435674 magnetization Broyden mixing: rms(total) = 0.73111E-02 rms(broyden)= 0.73029E-02 rms(prec ) = 0.88031E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5096 5.3565 2.4060 2.4060 1.3667 1.3667 0.9977 0.9977 1.1094 1.1094 0.8432 0.8432 0.3532 0.4693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15000.51543809 -Hartree energ DENC = -21352.26139840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28499519 PAW double counting = 18892.44165108 -18747.97208293 entropy T*S EENTRO = 0.04035246 eigenvalues EBANDS = -2137.51897758 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.22831649 eV energy without entropy = -382.26866895 energy(sigma->0) = -382.24176731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.8312440E-02 (-0.7935463E-04) number of electron 183.9999998 magnetization augmentation part 6.1437307 magnetization Broyden mixing: rms(total) = 0.47668E-02 rms(broyden)= 0.47496E-02 rms(prec ) = 0.57202E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5676 6.0391 2.6442 2.6442 1.5148 1.5148 1.0027 1.0027 1.0466 1.0466 0.9998 0.8357 0.8357 0.3532 0.4665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15000.51543809 -Hartree energ DENC = -21354.77983048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27998903 PAW double counting = 18892.05323342 -18747.58170756 entropy T*S EENTRO = 0.04012384 eigenvalues EBANDS = -2135.00558086 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.23662893 eV energy without entropy = -382.27675277 energy(sigma->0) = -382.25000354 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5349895E-02 (-0.4423104E-04) number of electron 183.9999998 magnetization augmentation part 6.1437834 magnetization Broyden mixing: rms(total) = 0.34076E-02 rms(broyden)= 0.33936E-02 rms(prec ) = 0.40706E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6266 6.7824 3.1278 2.4200 1.8241 1.2780 1.2780 1.1146 1.1146 1.0148 1.0148 0.8984 0.8984 0.8132 0.3532 0.4665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15000.51543809 -Hartree energ DENC = -21355.97386815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27750913 PAW double counting = 18896.67562397 -18752.20505060 entropy T*S EENTRO = 0.04042354 eigenvalues EBANDS = -2133.81376040 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.24197883 eV energy without entropy = -382.28240236 energy(sigma->0) = -382.25545334 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3854419E-02 (-0.2204668E-04) number of electron 183.9999998 magnetization augmentation part 6.1436122 magnetization Broyden mixing: rms(total) = 0.19005E-02 rms(broyden)= 0.18929E-02 rms(prec ) = 0.22858E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6778 7.3445 3.4173 2.2872 2.2872 1.4537 1.4537 1.0322 1.0322 1.1222 1.1222 0.9076 0.9076 0.8827 0.7751 0.3532 0.4669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15000.51543809 -Hartree energ DENC = -21356.49533666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26936223 PAW double counting = 18899.36162161 -18754.89001908 entropy T*S EENTRO = 0.04024667 eigenvalues EBANDS = -2133.28885170 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.24583325 eV energy without entropy = -382.28607992 energy(sigma->0) = -382.25924880 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2298423E-02 (-0.1073859E-04) number of electron 183.9999998 magnetization augmentation part 6.1436348 magnetization Broyden mixing: rms(total) = 0.87058E-03 rms(broyden)= 0.87014E-03 rms(prec ) = 0.11553E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7266 7.6078 4.0911 2.4158 2.4158 1.6981 1.2602 1.2602 1.0629 1.0629 1.0783 1.0783 0.9225 0.9225 0.8703 0.7847 0.3532 0.4668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15000.51543809 -Hartree energ DENC = -21356.71794444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26431018 PAW double counting = 18900.07933073 -18755.60730674 entropy T*S EENTRO = 0.04024678 eigenvalues EBANDS = -2133.06391186 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.24813167 eV energy without entropy = -382.28837845 energy(sigma->0) = -382.26154726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1542643E-02 (-0.8736304E-05) number of electron 183.9999998 magnetization augmentation part 6.1435504 magnetization Broyden mixing: rms(total) = 0.73901E-03 rms(broyden)= 0.73717E-03 rms(prec ) = 0.87540E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7288 7.8474 4.5219 2.4634 2.4634 1.6093 1.6093 1.0350 1.0350 1.1551 1.1551 0.9893 0.9893 0.9083 0.9083 0.8321 0.7764 0.3532 0.4668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15000.51543809 -Hartree energ DENC = -21356.84564748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26268374 PAW double counting = 18901.36015661 -18756.88864469 entropy T*S EENTRO = 0.04019004 eigenvalues EBANDS = -2132.93555622 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.24967431 eV energy without entropy = -382.28986435 energy(sigma->0) = -382.26307099 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3426963E-03 (-0.8298965E-06) number of electron 183.9999998 magnetization augmentation part 6.1435167 magnetization Broyden mixing: rms(total) = 0.41052E-03 rms(broyden)= 0.41006E-03 rms(prec ) = 0.52069E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7646 8.1063 4.8122 2.5871 2.5871 1.5822 1.5822 1.3916 1.3916 1.1187 1.1187 0.9604 0.9604 1.0484 0.9149 0.9149 0.8637 0.7671 0.3532 0.4668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15000.51543809 -Hartree energ DENC = -21356.88220985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26222528 PAW double counting = 18901.25099185 -18756.77961433 entropy T*S EENTRO = 0.04022288 eigenvalues EBANDS = -2132.89877653 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.25001701 eV energy without entropy = -382.29023989 energy(sigma->0) = -382.26342463 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3618248E-03 (-0.1548699E-05) number of electron 183.9999998 magnetization augmentation part 6.1435440 magnetization Broyden mixing: rms(total) = 0.42174E-03 rms(broyden)= 0.42140E-03 rms(prec ) = 0.48785E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7905 8.3847 5.4133 2.8136 2.5127 1.6012 1.6012 1.5743 1.3119 1.3119 1.0520 1.0520 0.9978 0.9978 0.9345 0.9345 0.8630 0.8630 0.7717 0.3532 0.4668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15000.51543809 -Hartree energ DENC = -21356.91110483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26184504 PAW double counting = 18900.38748914 -18755.91608670 entropy T*S EENTRO = 0.04022881 eigenvalues EBANDS = -2132.86989397 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.25037883 eV energy without entropy = -382.29060764 energy(sigma->0) = -382.26378843 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1307017E-03 (-0.3880039E-06) number of electron 183.9999998 magnetization augmentation part 6.1435359 magnetization Broyden mixing: rms(total) = 0.22342E-03 rms(broyden)= 0.22275E-03 rms(prec ) = 0.26639E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7975 8.5172 5.5435 3.0224 2.5755 1.7377 1.7377 1.1474 1.1474 1.3166 1.3166 1.3028 1.3028 1.0061 1.0061 0.8881 0.8881 0.8549 0.8549 0.7608 0.3532 0.4668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15000.51543809 -Hartree energ DENC = -21356.92059802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26173924 PAW double counting = 18900.42396602 -18755.95255542 entropy T*S EENTRO = 0.04021917 eigenvalues EBANDS = -2132.86042422 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.25050953 eV energy without entropy = -382.29072871 energy(sigma->0) = -382.26391593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.8580191E-04 (-0.3250312E-06) number of electron 183.9999998 magnetization augmentation part 6.1435461 magnetization Broyden mixing: rms(total) = 0.17077E-03 rms(broyden)= 0.17063E-03 rms(prec ) = 0.19948E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8132 8.5928 5.8734 3.3584 2.5466 1.9552 1.9552 1.3908 1.3908 1.3055 1.3055 1.0614 1.0614 0.3532 0.4668 0.9865 0.9865 0.9778 0.9778 0.8739 0.8739 0.8221 0.7752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15000.51543809 -Hartree energ DENC = -21356.93848948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26179943 PAW double counting = 18900.10520085 -18755.63378654 entropy T*S EENTRO = 0.04022402 eigenvalues EBANDS = -2132.84268731 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.25059534 eV energy without entropy = -382.29081936 energy(sigma->0) = -382.26400334 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.3973632E-04 (-0.1722218E-06) number of electron 183.9999998 magnetization augmentation part 6.1435442 magnetization Broyden mixing: rms(total) = 0.15276E-03 rms(broyden)= 0.15271E-03 rms(prec ) = 0.16985E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7957 8.6746 5.9400 3.6256 2.3534 2.3534 1.7585 1.2965 1.2965 1.3539 1.3539 1.1162 1.1162 0.3532 1.0218 1.0218 1.1043 0.4668 0.8485 0.8485 0.9254 0.9254 0.7731 0.7731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15000.51543809 -Hartree energ DENC = -21356.94555523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26181151 PAW double counting = 18899.95450127 -18755.48310436 entropy T*S EENTRO = 0.04021937 eigenvalues EBANDS = -2132.83565132 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.25063507 eV energy without entropy = -382.29085444 energy(sigma->0) = -382.26404153 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1848143E-04 (-0.7337291E-07) number of electron 183.9999998 magnetization augmentation part 6.1435420 magnetization Broyden mixing: rms(total) = 0.11291E-03 rms(broyden)= 0.11281E-03 rms(prec ) = 0.12506E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8423 8.7417 6.3108 4.1030 2.6282 2.4855 1.3277 1.3277 1.5903 1.5903 1.3464 1.3464 1.0750 1.0750 1.2637 0.3532 1.0071 1.0071 0.4668 0.9027 0.9027 0.9045 0.8451 0.8451 0.7692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15000.51543809 -Hartree energ DENC = -21356.95120855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26188370 PAW double counting = 18899.98551709 -18755.51410349 entropy T*S EENTRO = 0.04021375 eigenvalues EBANDS = -2132.83009973 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.25065355 eV energy without entropy = -382.29086730 energy(sigma->0) = -382.26405814 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1893738E-04 (-0.7853835E-07) number of electron 183.9999998 magnetization augmentation part 6.1435407 magnetization Broyden mixing: rms(total) = 0.62900E-04 rms(broyden)= 0.62864E-04 rms(prec ) = 0.70716E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8238 8.8370 6.4431 4.1968 2.5629 2.5629 1.6851 1.6851 1.3036 1.3036 1.3764 1.3764 1.0820 1.0820 1.2562 0.3532 1.0186 1.0186 0.4668 0.8518 0.8518 0.8980 0.8980 0.9072 0.7888 0.7888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15000.51543809 -Hartree energ DENC = -21356.95555930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26190819 PAW double counting = 18900.10468997 -18755.63327580 entropy T*S EENTRO = 0.04021399 eigenvalues EBANDS = -2132.82579323 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.25067249 eV energy without entropy = -382.29088648 energy(sigma->0) = -382.26407715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4757128E-05 (-0.2602044E-07) number of electron 183.9999998 magnetization augmentation part 6.1435407 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15000.51543809 -Hartree energ DENC = -21356.95659913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26192292 PAW double counting = 18900.15603271 -18755.68462089 entropy T*S EENTRO = 0.04021450 eigenvalues EBANDS = -2132.82477105 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.25067725 eV energy without entropy = -382.29089174 energy(sigma->0) = -382.26408208 -------------------------------------------------------------------------------------------------------- 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 -57.4585 2 -57.3541 3 -57.9042 4 -57.7384 5 -57.4773 6 -58.0983 7 -92.9493 8 -93.4055 9 -92.9873 10 -92.9241 11 -92.7729 12 -93.1430 13 -93.6967 14 -93.1912 15 -92.7838 16 -92.9700 17 -79.2937 18 -79.5780 19 -80.3801 20 -80.1719 21 -79.8260 22 -79.8505 23 -80.5348 24 -80.2393 25 -71.9561 26 -72.1448 27 -72.2165 28 -72.0018 29 -72.4779 30 -72.2497 31 -41.6073 32 -41.5052 33 -43.3306 34 -41.1343 35 -41.1052 36 -41.2100 37 -41.7097 38 -41.7432 39 -41.6772 40 -44.6143 41 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0.152E-05 0.174E-04 0.326E+02 -.167E+01 -.302E+02 -.348E+02 0.359E+01 0.304E+02 0.231E+01 -.199E+01 -.267E+00 0.253E-04 -.158E-04 -.412E-05 0.165E+02 0.586E+02 -.251E+02 -.175E+02 -.613E+02 0.255E+02 0.114E+01 0.284E+01 -.321E+00 0.218E-04 0.110E-04 -.234E-04 -.273E+02 -.590E+02 -.573E+02 0.286E+02 0.676E+02 0.595E+02 -.107E+01 -.753E+01 -.189E+01 0.810E-05 0.877E-05 -.611E-05 -.781E+02 0.595E+02 -.464E+02 0.850E+02 -.646E+02 0.484E+02 -.605E+01 0.455E+01 -.167E+01 0.190E-04 -.105E-04 -.201E-04 -.713E+02 0.124E+02 0.644E+02 0.762E+02 -.109E+02 -.689E+02 -.510E+01 -.146E+01 0.462E+01 -.267E-04 0.399E-04 0.407E-04 -.360E+02 0.837E+02 -.312E+02 0.378E+02 -.887E+02 0.351E+02 -.195E+01 0.529E+01 -.407E+01 -.203E-04 0.738E-04 0.870E-05 ----------------------------------------------------------------------------------------------- 0.336E+02 -.496E+02 -.390E+02 -.497E-13 0.526E-12 -.128E-12 -.336E+02 0.496E+02 0.390E+02 0.871E-03 -.233E-02 0.382E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.59820 10.52284 5.00566 -0.059671 -0.009892 0.021992 8.16526 7.90857 4.29050 -0.009190 0.057631 0.009026 4.26287 9.09806 3.53222 -0.067647 -0.042150 -0.011713 19.47770 12.83681 7.18588 -0.229931 0.171422 -0.237666 16.67553 11.64368 7.59462 1.654614 -0.433047 1.309563 17.71307 15.52779 7.17068 0.120175 -0.037209 -0.022288 8.20439 9.77675 4.37776 -0.049270 -0.044034 -0.031949 5.20140 10.69341 3.79841 0.001247 -0.047536 0.121808 10.92025 10.75465 5.50987 -0.666478 -0.087554 -0.139172 13.42378 9.40643 5.24828 -0.050754 0.966867 0.510798 11.37142 8.39986 7.38986 -0.442362 -0.446917 0.257627 18.23341 11.57127 6.58642 0.489767 -0.174692 1.068316 19.18923 14.55660 6.48776 0.332312 0.183074 0.206076 18.96112 8.46123 6.41725 -0.058890 -0.407044 -0.417982 16.98108 6.44553 5.34963 -0.276164 -0.255369 -0.276149 16.84364 7.34796 8.29407 -0.129668 -0.015380 -0.533231 8.59130 10.40431 2.89499 -0.100698 0.023888 0.003966 9.35467 10.23374 5.46529 0.068147 0.098467 0.123556 5.93509 11.22776 2.39629 -0.186460 0.223228 -0.394848 4.13938 11.90245 4.22289 -0.321282 0.005575 0.102180 17.84084 11.74336 5.02905 -0.333079 -0.027238 -1.174137 18.77545 10.03191 6.82559 0.049534 0.104578 0.082534 19.01120 14.32751 4.83964 0.044403 -0.177002 0.086554 20.59403 15.45926 6.69855 -0.368774 -0.211786 -0.254226 11.89183 9.42527 6.08067 0.224707 0.188665 -0.391848 10.50886 9.16141 8.69336 0.289001 0.017792 -0.182705 13.69451 11.17144 5.00785 -4.322432 -1.088595 3.302307 17.56497 7.42114 6.66051 0.323618 0.646511 0.938969 17.92422 7.73267 9.57710 -1.009159 -0.611535 -0.629066 18.00766 5.18312 4.77165 0.409222 -0.305336 0.024157 6.25920 9.95115 5.88729 -0.008185 0.007979 -0.019885 6.85151 11.53535 5.36905 -0.014521 -0.020707 -0.026529 7.83687 10.84361 2.44541 0.065752 -0.048909 0.034948 8.00747 7.44617 5.27686 0.000330 0.022003 -0.018178 9.11764 7.53018 3.88835 -0.010637 0.003719 0.004432 7.36313 7.57337 3.61555 -0.000566 -0.041829 -0.004262 3.46625 9.22237 2.78267 -0.007046 -0.013429 -0.009235 3.79446 8.74957 4.46700 0.003415 0.008549 -0.010496 4.92845 8.29458 3.18264 0.010035 0.013338 -0.007390 5.37077 11.67752 1.73605 0.216869 -0.171868 0.254957 3.28560 11.63984 4.61058 0.200162 0.067231 -0.091500 11.39409 11.15023 4.15997 -0.279220 -0.011965 -0.006189 10.95072 11.93243 6.44777 0.070793 -0.153438 -0.070385 14.34819 8.67495 6.16414 0.210893 0.000407 -0.023446 13.55230 8.76202 3.90679 -0.210533 0.029057 -0.035565 10.41108 7.37024 6.83204 0.224805 0.206968 0.186203 12.57826 7.73256 7.98508 -0.101147 0.131890 -0.141208 9.57120 9.51177 8.52372 -0.155923 -0.014839 -0.084418 10.98512 9.78944 9.34071 0.072010 -0.093592 -0.065542 14.60446 11.27660 4.76252 3.883813 1.390397 -0.792084 13.36788 11.69858 5.93555 1.535751 -1.143172 -2.413316 19.21211 12.85383 8.25491 0.416227 0.134358 0.194984 20.55162 12.57697 7.05039 -0.448441 0.046510 0.076013 18.21959 12.48780 4.52841 0.053222 0.163379 0.058897 16.81603 11.73196 8.71831 -0.153263 -0.364137 -1.121396 16.31304 10.67486 7.27913 -0.972319 -0.473683 0.321889 16.07406 12.43532 7.25911 -1.283219 1.160169 -0.508102 17.68448 16.54173 6.72881 0.062793 -0.148612 0.017915 17.76826 15.65237 8.26532 0.025161 -0.036345 -0.042816 16.74194 15.05643 6.94409 0.135230 -0.056879 -0.010010 19.23230 15.06010 4.24917 0.032226 0.165025 -0.080447 20.57824 16.10565 7.41576 0.033572 0.186420 0.133806 19.27128 8.35294 4.94365 0.011842 -0.007540 0.217938 20.12777 8.02985 7.23245 0.024624 -0.157254 0.009743 15.72313 5.79194 5.84541 0.126224 0.109618 -0.039681 16.73402 7.30266 4.15187 -0.010349 -0.019017 0.044783 15.72721 8.33938 8.42415 0.114105 -0.067268 -0.027891 16.31258 5.95856 8.44900 0.085329 0.056597 0.055915 18.07086 8.68526 9.80853 0.252731 1.088058 0.359547 18.70799 7.15658 9.78359 0.844067 -0.502584 0.257887 18.75899 5.40108 4.11175 -0.201954 0.003636 0.127077 18.30384 4.41147 5.38125 -0.179491 0.286377 -0.179410 ----------------------------------------------------------------------------------- total drift: -0.009308 -0.007477 0.005257 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -382.2506772481 eV energy without entropy= -382.2908917437 energy(sigma->0) = -382.26408208 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.496 0.013 2.181 2 0.672 1.504 0.017 2.192 3 0.672 1.505 0.017 2.194 4 0.670 1.487 0.013 2.170 5 0.674 1.529 0.018 2.221 6 0.670 1.493 0.017 2.180 7 0.668 0.964 0.335 1.967 8 0.673 0.966 0.323 1.962 9 0.680 0.965 0.270 1.916 10 0.683 0.966 0.218 1.867 11 0.676 0.969 0.232 1.877 12 0.671 0.985 0.358 2.014 13 0.670 0.942 0.306 1.918 14 0.672 0.959 0.274 1.904 15 0.678 0.983 0.241 1.903 16 0.679 0.970 0.227 1.876 17 1.244 2.947 0.010 4.201 18 1.238 2.972 0.005 4.215 19 1.242 2.950 0.010 4.202 20 1.245 2.942 0.010 4.198 21 1.240 2.975 0.010 4.225 22 1.234 2.983 0.004 4.221 23 1.241 2.955 0.010 4.206 24 1.246 2.938 0.011 4.195 25 0.973 2.205 0.006 3.184 26 0.965 2.226 0.014 3.205 27 0.980 2.186 0.016 3.182 28 0.974 2.184 0.006 3.164 29 0.963 2.265 0.015 3.243 30 0.965 2.224 0.014 3.203 31 0.159 0.002 0.000 0.161 32 0.158 0.002 0.000 0.160 33 0.148 0.006 0.000 0.154 34 0.161 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 0.152 0.006 0.000 0.158 41 0.154 0.006 0.000 0.160 42 0.151 0.001 0.000 0.152 43 0.151 0.001 0.000 0.151 44 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.151 46 0.150 0.001 0.000 0.150 47 0.150 0.001 0.000 0.151 48 0.162 0.004 0.000 0.166 49 0.161 0.004 0.000 0.165 50 0.182 0.006 0.000 0.188 51 0.139 0.003 0.000 0.142 52 0.160 0.002 0.000 0.162 53 0.156 0.002 0.000 0.158 54 0.149 0.006 0.000 0.156 55 0.154 0.002 0.000 0.156 56 0.165 0.002 0.000 0.167 57 0.173 0.003 0.000 0.176 58 0.160 0.002 0.000 0.162 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.155 0.006 0.000 0.161 62 0.156 0.006 0.000 0.163 63 0.150 0.001 0.000 0.151 64 0.153 0.001 0.000 0.154 65 0.150 0.001 0.000 0.151 66 0.151 0.001 0.000 0.152 67 0.151 0.001 0.000 0.151 68 0.151 0.001 0.000 0.152 69 0.168 0.005 0.000 0.172 70 0.167 0.004 0.000 0.172 71 0.159 0.004 0.000 0.164 72 0.159 0.004 0.000 0.163 -------------------------------------------------- tot 33.13 55.75 3.03 91.90 total amount of memory used by VASP MPI-rank0 563007. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7975. 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): 692.152 User time (sec): 620.735 System time (sec): 71.417 Elapsed time (sec): 693.506 Maximum memory used (kb): 1291364. Average memory used (kb): N/A Minor page faults: 374356 Major page faults: 0 Voluntary context switches: 11784