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 01:12:14 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 0.366 0.566 0.413- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.361 0.454 0.558- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.458 0.496 0.393- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.625 0.627 0.350- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.593 0.532 0.503- 55 1.10 57 1.10 56 1.10 12 1.87 6 0.638 0.732 0.504- 60 1.10 59 1.10 58 1.10 13 1.87 7 0.342 0.539 0.523- 18 1.65 17 1.66 2 1.87 1 1.88 8 0.427 0.576 0.408- 20 1.67 19 1.69 1 1.86 3 1.87 9 0.237 0.542 0.557- 43 1.49 42 1.49 18 1.64 25 1.75 10 0.195 0.456 0.699- 45 1.49 44 1.49 27 1.73 25 1.75 11 0.218 0.396 0.517- 46 1.49 47 1.49 26 1.72 25 1.76 12 0.583 0.564 0.388- 22 1.64 21 1.67 5 1.87 4 1.88 13 0.619 0.715 0.387- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.576 0.439 0.248- 64 1.49 63 1.49 22 1.64 28 1.73 15 0.545 0.305 0.314- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.643 0.336 0.316- 68 1.49 67 1.49 29 1.72 28 1.75 17 0.356 0.596 0.599- 33 0.98 7 1.66 18 0.287 0.538 0.516- 9 1.64 7 1.65 19 0.440 0.612 0.507- 40 0.97 8 1.69 20 0.440 0.629 0.325- 41 0.98 8 1.67 21 0.533 0.602 0.383- 54 0.99 12 1.67 22 0.583 0.500 0.321- 12 1.64 14 1.64 23 0.565 0.730 0.376- 61 0.97 13 1.68 24 0.647 0.765 0.317- 62 0.97 13 1.66 25 0.217 0.464 0.592- 9 1.75 10 1.75 11 1.76 26 0.212 0.418 0.406- 48 1.02 49 1.02 11 1.72 27 0.144 0.495 0.719- 50 1.02 51 1.02 10 1.73 28 0.589 0.361 0.291- 14 1.73 16 1.75 15 1.76 29 0.685 0.382 0.265- 69 1.02 70 1.02 16 1.72 30 0.521 0.262 0.227- 71 1.02 72 1.02 15 1.72 31 0.356 0.530 0.360- 1 1.10 32 0.350 0.614 0.395- 1 1.10 33 0.385 0.614 0.590- 17 0.98 34 0.353 0.415 0.509- 2 1.10 35 0.346 0.440 0.622- 2 1.10 36 0.398 0.453 0.568- 2 1.10 37 0.494 0.506 0.390- 3 1.10 38 0.449 0.472 0.330- 3 1.10 39 0.452 0.460 0.448- 3 1.10 40 0.471 0.626 0.513- 19 0.97 41 0.472 0.629 0.313- 20 0.98 42 0.235 0.586 0.638- 9 1.49 43 0.208 0.570 0.486- 9 1.49 44 0.188 0.383 0.713- 10 1.49 45 0.226 0.485 0.765- 10 1.49 46 0.261 0.360 0.522- 11 1.49 47 0.180 0.352 0.543- 11 1.49 48 0.239 0.432 0.370- 26 1.02 49 0.184 0.441 0.384- 26 1.02 50 0.144 0.544 0.734- 27 1.02 51 0.116 0.481 0.686- 27 1.02 52 0.659 0.608 0.369- 4 1.10 53 0.624 0.628 0.277- 4 1.10 54 0.535 0.651 0.378- 21 0.99 55 0.625 0.506 0.506- 5 1.10 56 0.567 0.497 0.523- 5 1.10 57 0.594 0.573 0.552- 5 1.10 58 0.632 0.785 0.522- 6 1.10 59 0.673 0.721 0.514- 6 1.10 60 0.619 0.702 0.552- 6 1.10 61 0.554 0.776 0.373- 23 0.97 62 0.665 0.800 0.342- 24 0.97 63 0.529 0.437 0.219- 14 1.49 64 0.606 0.455 0.170- 14 1.49 65 0.565 0.254 0.376- 15 1.49 66 0.508 0.343 0.358- 15 1.49 67 0.653 0.342 0.414- 16 1.49 68 0.647 0.265 0.288- 16 1.49 69 0.698 0.423 0.295- 29 1.02 70 0.687 0.385 0.198- 29 1.02 71 0.499 0.285 0.187- 30 1.02 72 0.539 0.226 0.194- 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) 0.365800240 0.565911010 0.412507080 0.361331180 0.454051770 0.557876400 0.458045370 0.495648840 0.393475400 0.625294990 0.626844610 0.350451030 0.593077170 0.532301440 0.502901380 0.637619550 0.732270660 0.504229800 0.342433510 0.539319830 0.523089130 0.427404120 0.576494740 0.408017760 0.237036270 0.542029070 0.557386370 0.194894170 0.455653410 0.699002290 0.217912070 0.396244770 0.516509060 0.582583610 0.564302390 0.387938820 0.619495620 0.715233280 0.387051820 0.576347260 0.439356820 0.247822860 0.545243490 0.305033730 0.314484480 0.643452690 0.335958640 0.316154420 0.355567700 0.596004630 0.599238100 0.287449360 0.537572700 0.516124750 0.440147900 0.611880060 0.506886850 0.439848230 0.628662740 0.325129060 0.532906810 0.601580130 0.382593230 0.582794510 0.499833920 0.320717760 0.564616720 0.730093810 0.375534790 0.647234250 0.764569660 0.317189120 0.217364960 0.463925810 0.591571560 0.211828050 0.417537050 0.406122420 0.144452190 0.494642130 0.719237030 0.588906130 0.361305090 0.290848840 0.684519690 0.382135830 0.265035460 0.521373740 0.261946670 0.227431650 0.355736360 0.530176610 0.360204090 0.350138250 0.614237570 0.395466740 0.385437430 0.614400760 0.589508650 0.352643190 0.415467650 0.508537650 0.345616690 0.440226910 0.621578320 0.397670390 0.452829450 0.567814260 0.493965470 0.505544170 0.390352790 0.448671600 0.471671460 0.330160060 0.451989330 0.460292920 0.448293710 0.471027650 0.625767500 0.513245670 0.471773080 0.629417740 0.312936440 0.235306670 0.586235350 0.637657720 0.208138890 0.570182340 0.485765310 0.188196170 0.382582890 0.713315170 0.226423860 0.484834850 0.765065010 0.261188730 0.359695160 0.522330270 0.180324660 0.351613910 0.543116120 0.238828870 0.432116970 0.370049210 0.183817490 0.440851160 0.383927990 0.143687180 0.544260960 0.734195010 0.116428750 0.480915690 0.685650850 0.658617800 0.608466110 0.369230380 0.624364670 0.627542970 0.276822340 0.535313490 0.650644800 0.378035750 0.625168380 0.505740640 0.505609680 0.566916630 0.496815920 0.523096980 0.593960720 0.572853000 0.552448410 0.632361600 0.785044900 0.522389950 0.673212110 0.720875510 0.513595530 0.618641280 0.701731580 0.551997810 0.554146890 0.775919860 0.372597530 0.665128740 0.800279720 0.342225830 0.528707810 0.437447600 0.219126010 0.605612970 0.455459050 0.170427910 0.565217890 0.254236650 0.375598320 0.508415830 0.343036870 0.357724420 0.652723680 0.342050950 0.413686570 0.647239690 0.264517400 0.288052220 0.697760920 0.422966270 0.295362180 0.687483380 0.385096010 0.197632440 0.499175880 0.285100050 0.186561790 0.538759780 0.226443100 0.193599820 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) 0.36580024 0.56591101 0.41250708 0.36133118 0.45405177 0.55787640 0.45804537 0.49564884 0.39347540 0.62529499 0.62684461 0.35045103 0.59307717 0.53230144 0.50290138 0.63761955 0.73227066 0.50422980 0.34243351 0.53931983 0.52308913 0.42740412 0.57649474 0.40801776 0.23703627 0.54202907 0.55738637 0.19489417 0.45565341 0.69900229 0.21791207 0.39624477 0.51650906 0.58258361 0.56430239 0.38793882 0.61949562 0.71523328 0.38705182 0.57634726 0.43935682 0.24782286 0.54524349 0.30503373 0.31448448 0.64345269 0.33595864 0.31615442 0.35556770 0.59600463 0.59923810 0.28744936 0.53757270 0.51612475 0.44014790 0.61188006 0.50688685 0.43984823 0.62866274 0.32512906 0.53290681 0.60158013 0.38259323 0.58279451 0.49983392 0.32071776 0.56461672 0.73009381 0.37553479 0.64723425 0.76456966 0.31718912 0.21736496 0.46392581 0.59157156 0.21182805 0.41753705 0.40612242 0.14445219 0.49464213 0.71923703 0.58890613 0.36130509 0.29084884 0.68451969 0.38213583 0.26503546 0.52137374 0.26194667 0.22743165 0.35573636 0.53017661 0.36020409 0.35013825 0.61423757 0.39546674 0.38543743 0.61440076 0.58950865 0.35264319 0.41546765 0.50853765 0.34561669 0.44022691 0.62157832 0.39767039 0.45282945 0.56781426 0.49396547 0.50554417 0.39035279 0.44867160 0.47167146 0.33016006 0.45198933 0.46029292 0.44829371 0.47102765 0.62576750 0.51324567 0.47177308 0.62941774 0.31293644 0.23530667 0.58623535 0.63765772 0.20813889 0.57018234 0.48576531 0.18819617 0.38258289 0.71331517 0.22642386 0.48483485 0.76506501 0.26118873 0.35969516 0.52233027 0.18032466 0.35161391 0.54311612 0.23882887 0.43211697 0.37004921 0.18381749 0.44085116 0.38392799 0.14368718 0.54426096 0.73419501 0.11642875 0.48091569 0.68565085 0.65861780 0.60846611 0.36923038 0.62436467 0.62754297 0.27682234 0.53531349 0.65064480 0.37803575 0.62516838 0.50574064 0.50560968 0.56691663 0.49681592 0.52309698 0.59396072 0.57285300 0.55244841 0.63236160 0.78504490 0.52238995 0.67321211 0.72087551 0.51359553 0.61864128 0.70173158 0.55199781 0.55414689 0.77591986 0.37259753 0.66512874 0.80027972 0.34222583 0.52870781 0.43744760 0.21912601 0.60561297 0.45545905 0.17042791 0.56521789 0.25423665 0.37559832 0.50841583 0.34303687 0.35772442 0.65272368 0.34205095 0.41368657 0.64723969 0.26451740 0.28805222 0.69776092 0.42296627 0.29536218 0.68748338 0.38509601 0.19763244 0.49917588 0.28510005 0.18656179 0.53875978 0.22644310 0.19359982 position of ions in cartesian coordinates (Angst): 10.97400720 11.31822020 6.18760620 10.83993540 9.08103540 8.36814600 13.74136110 9.91297680 5.90213100 18.75884970 12.53689220 5.25676545 17.79231510 10.64602880 7.54352070 19.12858650 14.64541320 7.56344700 10.27300530 10.78639660 7.84633695 12.82212360 11.52989480 6.12026640 7.11108810 10.84058140 8.36079555 5.84682510 9.11306820 10.48503435 6.53736210 7.92489540 7.74763590 17.47750830 11.28604780 5.81908230 18.58486860 14.30466560 5.80577730 17.29041780 8.78713640 3.71734290 16.35730470 6.10067460 4.71726720 19.30358070 6.71917280 4.74231630 10.66703100 11.92009260 8.98857150 8.62348080 10.75145400 7.74187125 13.20443700 12.23760120 7.60330275 13.19544690 12.57325480 4.87693590 15.98720430 12.03160260 5.73889845 17.48383530 9.99667840 4.81076640 16.93850160 14.60187620 5.63302185 19.41702750 15.29139320 4.75783680 6.52094880 9.27851620 8.87357340 6.35484150 8.35074100 6.09183630 4.33356570 9.89284260 10.78855545 17.66718390 7.22610180 4.36273260 20.53559070 7.64271660 3.97553190 15.64121220 5.23893340 3.41147475 10.67209080 10.60353220 5.40306135 10.50414750 12.28475140 5.93200110 11.56312290 12.28801520 8.84262975 10.57929570 8.30935300 7.62806475 10.36850070 8.80453820 9.32367480 11.93011170 9.05658900 8.51721390 14.81896410 10.11088340 5.85529185 13.46014800 9.43342920 4.95240090 13.55967990 9.20585840 6.72440565 14.13082950 12.51535000 7.69868505 14.15319240 12.58835480 4.69404660 7.05920010 11.72470700 9.56486580 6.24416670 11.40364680 7.28647965 5.64588510 7.65165780 10.69972755 6.79271580 9.69669700 11.47597515 7.83566190 7.19390320 7.83495405 5.40973980 7.03227820 8.14674180 7.16486610 8.64233940 5.55073815 5.51452470 8.81702320 5.75891985 4.31061540 10.88521920 11.01292515 3.49286250 9.61831380 10.28476275 19.75853400 12.16932220 5.53845570 18.73094010 12.55085940 4.15233510 16.05940470 13.01289600 5.67053625 18.75505140 10.11481280 7.58414520 17.00749890 9.93631840 7.84645470 17.81882160 11.45706000 8.28672615 18.97084800 15.70089800 7.83584925 20.19636330 14.41751020 7.70393295 18.55923840 14.03463160 8.27996715 16.62440670 15.51839720 5.58896295 19.95386220 16.00559440 5.13338745 15.86123430 8.74895200 3.28689015 18.16838910 9.10918100 2.55641865 16.95653670 5.08473300 5.63397480 15.25247490 6.86073740 5.36586630 19.58171040 6.84101900 6.20529855 19.41719070 5.29034800 4.32078330 20.93282760 8.45932540 4.43043270 20.62450140 7.70192020 2.96448660 14.97527640 5.70200100 2.79842685 16.16279340 4.52886200 2.90399730 -------------------------------------------------------------------------------------------------------- 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 1508465. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7987. 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 2391 Maximum index for augmentation-charges 4246 (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 : 322 total energy-change (2. order) : 0.1512222E+04 (-0.4353827E+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 = 16143.34266347 -Hartree energ DENC = -21660.20081886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.13793525 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04104158 eigenvalues EBANDS = -1040.94925786 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1512.22151576 eV energy without entropy = 1512.18047418 energy(sigma->0) = 1512.20783523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.1259217E+04 (-0.1181823E+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 = 16143.34266347 -Hartree energ DENC = -21660.20081886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.13793525 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04025277 eigenvalues EBANDS = -2300.16579462 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 253.00419019 eV energy without entropy = 252.96393742 energy(sigma->0) = 252.99077260 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.6096724E+03 (-0.6058542E+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 = 16143.34266347 -Hartree energ DENC = -21660.20081886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.13793525 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02617663 eigenvalues EBANDS = -2909.82408389 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -356.66817522 eV energy without entropy = -356.69435185 energy(sigma->0) = -356.67690076 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.7643231E+02 (-0.7610601E+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 = 16143.34266347 -Hartree energ DENC = -21660.20081886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.13793525 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03355339 eigenvalues EBANDS = -2986.26376616 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.10048073 eV energy without entropy = -433.13403412 energy(sigma->0) = -433.11166519 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1791002E+01 (-0.1787600E+01) number of electron 184.0000037 magnetization augmentation part 8.2892290 magnetization Broyden mixing: rms(total) = 0.42611E+01 rms(broyden)= 0.42586E+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 = 16143.34266347 -Hartree energ DENC = -21660.20081886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.13793525 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03389521 eigenvalues EBANDS = -2988.05511030 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.89148305 eV energy without entropy = -434.92537826 energy(sigma->0) = -434.90278145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4580153E+02 (-0.1489446E+02) number of electron 184.0000027 magnetization augmentation part 6.4053861 magnetization Broyden mixing: rms(total) = 0.20785E+01 rms(broyden)= 0.20777E+01 rms(prec ) = 0.21162E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1529 1.1529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.34266347 -Hartree energ DENC = -22085.14923834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.39261182 PAW double counting = 10130.03451796 -9984.53894099 entropy T*S EENTRO = 0.04304955 eigenvalues EBANDS = -2537.45631977 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.08995071 eV energy without entropy = -389.13300025 energy(sigma->0) = -389.10430056 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3465379E+01 (-0.1249666E+01) number of electron 184.0000026 magnetization augmentation part 6.1090589 magnetization Broyden mixing: rms(total) = 0.10366E+01 rms(broyden)= 0.10363E+01 rms(prec ) = 0.10614E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2919 1.2919 1.2919 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.34266347 -Hartree energ DENC = -22225.60239017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.59399027 PAW double counting = 15048.30920940 -14903.55124243 entropy T*S EENTRO = 0.04700528 eigenvalues EBANDS = -2401.00551283 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.62457141 eV energy without entropy = -385.67157669 energy(sigma->0) = -385.64023983 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1415276E+01 (-0.2203928E+00) number of electron 184.0000027 magnetization augmentation part 6.2085813 magnetization Broyden mixing: rms(total) = 0.42071E+00 rms(broyden)= 0.42067E+00 rms(prec ) = 0.43932E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4879 2.3041 1.0797 1.0797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.34266347 -Hartree energ DENC = -22296.85422085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.54097214 PAW double counting = 17258.85524282 -17114.31290836 entropy T*S EENTRO = 0.02466075 eigenvalues EBANDS = -2332.04741080 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.20929523 eV energy without entropy = -384.23395599 energy(sigma->0) = -384.21751549 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5721442E+00 (-0.6418012E-01) number of electron 184.0000026 magnetization augmentation part 6.1764792 magnetization Broyden mixing: rms(total) = 0.92867E-01 rms(broyden)= 0.92777E-01 rms(prec ) = 0.11259E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3957 2.2925 1.0258 1.0258 1.2386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.34266347 -Hartree energ DENC = -22381.10574397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.83316251 PAW double counting = 18965.66517075 -18821.44224608 entropy T*S EENTRO = 0.03827078 eigenvalues EBANDS = -2251.21013410 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.63715104 eV energy without entropy = -383.67542182 energy(sigma->0) = -383.64990796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.4995236E-01 (-0.1316068E-01) number of electron 184.0000026 magnetization augmentation part 6.1640486 magnetization Broyden mixing: rms(total) = 0.72459E-01 rms(broyden)= 0.72395E-01 rms(prec ) = 0.88532E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2956 2.2429 1.4570 1.0391 1.0391 0.7002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.34266347 -Hartree energ DENC = -22401.47093082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.31455414 PAW double counting = 19003.25890175 -18858.98319285 entropy T*S EENTRO = 0.04071096 eigenvalues EBANDS = -2231.33161091 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58719868 eV energy without entropy = -383.62790964 energy(sigma->0) = -383.60076900 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.1973275E-01 (-0.6369590E-02) number of electron 184.0000026 magnetization augmentation part 6.1657443 magnetization Broyden mixing: rms(total) = 0.60749E-01 rms(broyden)= 0.60608E-01 rms(prec ) = 0.76007E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2770 2.0751 1.9277 1.1431 1.1431 0.9298 0.4431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.34266347 -Hartree energ DENC = -22412.95671783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.49260075 PAW double counting = 18991.43641692 -18847.10949301 entropy T*S EENTRO = 0.04033753 eigenvalues EBANDS = -2220.05497935 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.56746593 eV energy without entropy = -383.60780346 energy(sigma->0) = -383.58091178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1970375E-01 (-0.8975633E-02) number of electron 184.0000026 magnetization augmentation part 6.1662679 magnetization Broyden mixing: rms(total) = 0.43399E-01 rms(broyden)= 0.43201E-01 rms(prec ) = 0.56259E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3307 2.4653 2.4653 1.0816 1.0816 0.9311 0.9311 0.3591 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.34266347 -Hartree energ DENC = -22429.04281667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.76263389 PAW double counting = 18985.67313388 -18841.29498399 entropy T*S EENTRO = 0.04260611 eigenvalues EBANDS = -2204.27270447 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54776218 eV energy without entropy = -383.59036829 energy(sigma->0) = -383.56196422 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.8384547E-02 (-0.7579584E-02) number of electron 184.0000026 magnetization augmentation part 6.1631637 magnetization Broyden mixing: rms(total) = 0.67398E-01 rms(broyden)= 0.67190E-01 rms(prec ) = 0.78683E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2272 2.5214 2.5214 1.0754 1.0754 1.1076 0.9269 0.3030 0.2861 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.34266347 -Hartree energ DENC = -22446.63374343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06251015 PAW double counting = 18975.67590952 -18831.26191946 entropy T*S EENTRO = 0.04162383 eigenvalues EBANDS = -2187.00812731 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53937763 eV energy without entropy = -383.58100147 energy(sigma->0) = -383.55325224 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5202628E-02 (-0.5468441E-02) number of electron 184.0000026 magnetization augmentation part 6.1612032 magnetization Broyden mixing: rms(total) = 0.20245E-01 rms(broyden)= 0.19879E-01 rms(prec ) = 0.29320E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2442 2.9038 2.6026 1.1060 1.1060 1.0015 1.0015 0.8910 0.3431 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.34266347 -Hartree energ DENC = -22451.42329614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14373343 PAW double counting = 18976.73801888 -18832.32109096 entropy T*S EENTRO = 0.04212347 eigenvalues EBANDS = -2182.29803274 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53417501 eV energy without entropy = -383.57629847 energy(sigma->0) = -383.54821616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.6304961E-02 (-0.5714469E-03) number of electron 184.0000026 magnetization augmentation part 6.1604194 magnetization Broyden mixing: rms(total) = 0.14614E-01 rms(broyden)= 0.14584E-01 rms(prec ) = 0.21242E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3040 3.3831 2.5263 1.4046 1.4046 1.0539 1.0539 0.9236 0.7015 0.3455 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.34266347 -Hartree energ DENC = -22462.92705430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26803424 PAW double counting = 18952.50339327 -18808.06763149 entropy T*S EENTRO = 0.04161245 eigenvalues EBANDS = -2170.94320319 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54047997 eV energy without entropy = -383.58209242 energy(sigma->0) = -383.55435078 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1056661E-01 (-0.5806430E-03) number of electron 184.0000026 magnetization augmentation part 6.1591292 magnetization Broyden mixing: rms(total) = 0.10558E-01 rms(broyden)= 0.10553E-01 rms(prec ) = 0.14801E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3350 3.8690 2.4870 1.6984 1.0283 1.0283 1.1965 1.1413 0.8239 0.8239 0.3448 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.34266347 -Hartree energ DENC = -22472.33954622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34555665 PAW double counting = 18938.84348235 -18794.40323733 entropy T*S EENTRO = 0.04275423 eigenvalues EBANDS = -2161.62442530 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.55104657 eV energy without entropy = -383.59380080 energy(sigma->0) = -383.56529798 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.1001881E-01 (-0.3227466E-03) number of electron 184.0000026 magnetization augmentation part 6.1590629 magnetization Broyden mixing: rms(total) = 0.83667E-02 rms(broyden)= 0.83406E-02 rms(prec ) = 0.11034E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4358 4.7337 2.4101 2.4101 1.1395 1.1395 1.1103 1.1103 0.8914 0.8914 0.8058 0.3447 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.34266347 -Hartree energ DENC = -22478.83470919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38686562 PAW double counting = 18931.69495997 -18787.25196879 entropy T*S EENTRO = 0.04483285 eigenvalues EBANDS = -2155.18541490 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.56106538 eV energy without entropy = -383.60589824 energy(sigma->0) = -383.57600967 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.9319282E-02 (-0.1578233E-03) number of electron 184.0000026 magnetization augmentation part 6.1587163 magnetization Broyden mixing: rms(total) = 0.64263E-02 rms(broyden)= 0.64188E-02 rms(prec ) = 0.80574E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4629 5.3325 2.4725 2.4725 1.1961 1.1961 0.9495 0.9495 1.0760 1.0760 0.9424 0.7662 0.3448 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.34266347 -Hartree energ DENC = -22483.64751472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40955015 PAW double counting = 18931.77231703 -18787.32928755 entropy T*S EENTRO = 0.04642131 eigenvalues EBANDS = -2150.40623994 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.57038466 eV energy without entropy = -383.61680597 energy(sigma->0) = -383.58585843 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.5468748E-02 (-0.8411354E-04) number of electron 184.0000026 magnetization augmentation part 6.1591587 magnetization Broyden mixing: rms(total) = 0.48815E-02 rms(broyden)= 0.48748E-02 rms(prec ) = 0.61946E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4392 5.4846 2.5201 2.5201 1.2693 1.2693 1.0016 1.0016 1.0611 1.0611 0.9382 0.7166 0.7166 0.3447 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.34266347 -Hartree energ DENC = -22485.45906646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40683781 PAW double counting = 18931.75545023 -18787.31098197 entropy T*S EENTRO = 0.04793885 eigenvalues EBANDS = -2148.60040093 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.57585341 eV energy without entropy = -383.62379226 energy(sigma->0) = -383.59183303 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.3915300E-02 (-0.2738417E-04) number of electron 184.0000026 magnetization augmentation part 6.1587977 magnetization Broyden mixing: rms(total) = 0.44964E-02 rms(broyden)= 0.44897E-02 rms(prec ) = 0.57970E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4092 5.5753 2.5430 2.5430 1.3104 1.3104 0.9897 0.9897 1.0586 1.0586 0.9244 0.7198 0.7634 0.7634 0.3448 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.34266347 -Hartree energ DENC = -22486.37423156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40609250 PAW double counting = 18935.31202402 -18790.86837394 entropy T*S EENTRO = 0.04948593 eigenvalues EBANDS = -2147.68913472 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.57976871 eV energy without entropy = -383.62925464 energy(sigma->0) = -383.59626402 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.1479744E-02 (-0.2306114E-04) number of electron 184.0000026 magnetization augmentation part 6.1587795 magnetization Broyden mixing: rms(total) = 0.47539E-02 rms(broyden)= 0.47504E-02 rms(prec ) = 0.60954E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3969 5.6011 2.5644 2.5644 0.8311 1.4297 1.4297 1.0246 1.0246 1.0478 1.0478 0.9203 0.7723 0.7723 0.7320 0.3447 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.34266347 -Hartree energ DENC = -22486.73669290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40435856 PAW double counting = 18936.37930589 -18791.93548578 entropy T*S EENTRO = 0.05059821 eigenvalues EBANDS = -2147.32770149 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58124846 eV energy without entropy = -383.63184666 energy(sigma->0) = -383.59811453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.2423959E-03 (-0.9043451E-05) number of electron 184.0000026 magnetization augmentation part 6.1585298 magnetization Broyden mixing: rms(total) = 0.48244E-02 rms(broyden)= 0.48231E-02 rms(prec ) = 0.59673E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5414 5.9592 3.2847 2.8033 2.4547 1.5191 1.5191 1.0350 1.0350 1.1042 0.9188 0.9188 0.9447 0.9447 0.7519 0.3447 0.2433 0.4224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.34266347 -Hartree energ DENC = -22486.59802666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40499509 PAW double counting = 18936.86295732 -18792.41974790 entropy T*S EENTRO = 0.04948175 eigenvalues EBANDS = -2147.46503471 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58100606 eV energy without entropy = -383.63048781 energy(sigma->0) = -383.59749998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.2709031E-03 (-0.6969289E-04) number of electron 184.0000026 magnetization augmentation part 6.1584368 magnetization Broyden mixing: rms(total) = 0.47570E-02 rms(broyden)= 0.47400E-02 rms(prec ) = 0.55082E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6080 6.2432 4.6735 2.9323 2.4383 1.4642 1.4642 1.0727 1.0727 1.2480 0.9412 0.9412 0.9535 0.9535 0.7213 0.2433 0.3447 0.6184 0.6184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.34266347 -Hartree energ DENC = -22486.35115277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40279984 PAW double counting = 18936.38679898 -18791.94294235 entropy T*S EENTRO = 0.04603544 eigenvalues EBANDS = -2147.70664336 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58073516 eV energy without entropy = -383.62677059 energy(sigma->0) = -383.59608030 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 380 total energy-change (2. order) :-0.1216996E-02 (-0.1405843E-03) number of electron 184.0000026 magnetization augmentation part 6.1585939 magnetization Broyden mixing: rms(total) = 0.45589E-02 rms(broyden)= 0.45454E-02 rms(prec ) = 0.52259E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5297 6.2420 4.7493 2.9317 2.4386 1.4674 1.4674 1.0734 1.0734 1.2310 0.9565 0.9565 0.9370 0.9370 0.7213 0.6161 0.6161 0.3447 0.2433 0.0621 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.34266347 -Hartree energ DENC = -22486.06880331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39725992 PAW double counting = 18936.52256882 -18792.07753977 entropy T*S EENTRO = 0.04335247 eigenvalues EBANDS = -2147.98315935 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58195215 eV energy without entropy = -383.62530463 energy(sigma->0) = -383.59640298 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.8350013E-04 (-0.3771744E-04) number of electron 184.0000026 magnetization augmentation part 6.1587600 magnetization Broyden mixing: rms(total) = 0.41608E-02 rms(broyden)= 0.41593E-02 rms(prec ) = 0.49248E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5194 6.3761 5.3759 3.0042 2.4497 1.5167 1.5167 1.2340 1.0525 1.0525 1.0069 1.0069 0.8596 0.8596 0.6749 0.6454 0.3447 0.2433 0.5587 0.5587 0.0516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.34266347 -Hartree energ DENC = -22486.07823717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39726231 PAW double counting = 18936.55376097 -18792.10873133 entropy T*S EENTRO = 0.04338738 eigenvalues EBANDS = -2147.97384688 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58203565 eV energy without entropy = -383.62542304 energy(sigma->0) = -383.59649811 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.4764643E-03 (-0.4759235E-05) number of electron 184.0000026 magnetization augmentation part 6.1586578 magnetization Broyden mixing: rms(total) = 0.43238E-02 rms(broyden)= 0.43229E-02 rms(prec ) = 0.50436E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4199 6.3543 2.5908 2.9797 1.9853 2.4557 1.5045 1.5045 1.2335 1.0347 1.0347 1.0086 1.0086 0.8455 0.8455 0.6962 0.6962 0.6914 0.6914 0.3447 0.2433 0.0698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.34266347 -Hartree energ DENC = -22485.95109694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39666090 PAW double counting = 18937.49029832 -18793.04571410 entropy T*S EENTRO = 0.04253146 eigenvalues EBANDS = -2148.09956082 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58251212 eV energy without entropy = -383.62504357 energy(sigma->0) = -383.59668927 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.3270841E-04 (-0.1780844E-04) number of electron 184.0000026 magnetization augmentation part 6.1587526 magnetization Broyden mixing: rms(total) = 0.45397E-02 rms(broyden)= 0.45365E-02 rms(prec ) = 0.52887E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4834 6.3512 3.3323 3.3323 2.9657 2.4603 1.5053 1.5053 1.2480 1.0594 1.0594 1.0015 1.0015 0.8736 0.8736 0.6891 0.6891 0.6756 0.6756 0.6792 0.3447 0.2433 0.0692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.34266347 -Hartree energ DENC = -22486.41659284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39761812 PAW double counting = 18937.06491847 -18792.62010955 entropy T*S EENTRO = 0.04451666 eigenvalues EBANDS = -2147.63726475 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58254483 eV energy without entropy = -383.62706149 energy(sigma->0) = -383.59738371 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) : 0.6226559E-04 (-0.3709762E-04) number of electron 184.0000026 magnetization augmentation part 6.1588480 magnetization Broyden mixing: rms(total) = 0.45478E-02 rms(broyden)= 0.45441E-02 rms(prec ) = 0.53220E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5120 6.3750 4.1236 4.1236 2.9528 2.4616 1.5018 1.5018 1.2708 1.0701 1.0701 0.7344 0.7344 1.0070 1.0070 0.8803 0.8803 0.6924 0.6784 0.6784 0.2433 0.3447 0.3745 0.0692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.34266347 -Hartree energ DENC = -22486.70579466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39864994 PAW double counting = 18937.22407173 -18792.77946932 entropy T*S EENTRO = 0.04612098 eigenvalues EBANDS = -2147.35043028 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58248256 eV energy without entropy = -383.62860354 energy(sigma->0) = -383.59785622 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 404 total energy-change (2. order) : 0.2326659E-03 (-0.3050936E-04) number of electron 184.0000026 magnetization augmentation part 6.1589758 magnetization Broyden mixing: rms(total) = 0.54119E-02 rms(broyden)= 0.54058E-02 rms(prec ) = 0.62240E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6171 8.0083 6.5502 3.0995 2.4298 1.7000 1.7000 1.5622 1.5622 0.7890 0.7890 1.2098 1.0600 1.0600 0.9821 0.9821 0.9689 0.9689 0.2433 0.3447 0.7107 0.7107 0.7090 0.6015 0.0692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.34266347 -Hartree energ DENC = -22487.03128831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39990998 PAW double counting = 18936.99479134 -18792.55036824 entropy T*S EENTRO = 0.04802970 eigenvalues EBANDS = -2147.02769342 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58224990 eV energy without entropy = -383.63027959 energy(sigma->0) = -383.59825979 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.3467786E-02 (-0.4723125E-03) number of electron 184.0000026 magnetization augmentation part 6.1584234 magnetization Broyden mixing: rms(total) = 0.85866E-02 rms(broyden)= 0.85551E-02 rms(prec ) = 0.90752E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8520 13.5500 6.7602 3.3185 2.4102 2.0820 2.0820 1.5312 1.5312 1.0606 1.0606 1.1897 1.1029 1.1029 0.7610 0.7610 0.9340 0.9340 0.2433 0.3447 0.7776 0.7776 0.6567 0.6567 0.6023 0.0692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.34266347 -Hartree energ DENC = -22485.10328140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39012605 PAW double counting = 18940.87726725 -18796.43273109 entropy T*S EENTRO = 0.03982381 eigenvalues EBANDS = -2148.94129136 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58571768 eV energy without entropy = -383.62554149 energy(sigma->0) = -383.59899228 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.9167685E-02 (-0.1828386E-02) number of electron 184.0000026 magnetization augmentation part 6.1580989 magnetization Broyden mixing: rms(total) = 0.23817E-01 rms(broyden)= 0.23810E-01 rms(prec ) = 0.26094E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6614 10.1024 7.0294 3.4930 2.4268 1.7484 1.7484 1.6967 1.1265 1.1265 1.1504 1.1504 1.1746 1.1746 0.9612 0.9612 0.6921 0.6921 0.2433 0.3447 0.7935 0.7935 0.6956 0.6502 0.6502 0.5007 0.0692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.34266347 -Hartree energ DENC = -22482.32538890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37690378 PAW double counting = 18946.07918976 -18801.63253140 entropy T*S EENTRO = 0.03797665 eigenvalues EBANDS = -2151.71540432 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.59488537 eV energy without entropy = -383.63286202 energy(sigma->0) = -383.60754425 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.3035496E-02 (-0.7473874E-03) number of electron 184.0000026 magnetization augmentation part 6.1592122 magnetization Broyden mixing: rms(total) = 0.16164E-01 rms(broyden)= 0.16158E-01 rms(prec ) = 0.17996E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5977 9.6476 7.0443 3.4994 2.3982 1.9106 1.6898 1.6898 0.7783 1.1018 1.1018 1.1129 1.1129 1.1706 1.1706 0.9612 0.9612 0.7076 0.7076 0.7920 0.7920 0.6719 0.6619 0.6619 0.3447 0.2433 0.0692 0.1360 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.34266347 -Hartree energ DENC = -22483.97570622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38003979 PAW double counting = 18944.37973758 -18799.93320030 entropy T*S EENTRO = 0.03834345 eigenvalues EBANDS = -2150.06543323 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.59184987 eV energy without entropy = -383.63019332 energy(sigma->0) = -383.60463102 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) : 0.4121844E-03 (-0.1671175E-03) number of electron 184.0000026 magnetization augmentation part 6.1587020 magnetization Broyden mixing: rms(total) = 0.13466E-01 rms(broyden)= 0.13465E-01 rms(prec ) = 0.15023E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5605 9.3122 7.0996 3.5306 2.3248 1.2174 2.0393 1.7183 1.7183 1.0527 1.0527 1.2013 1.2013 1.0379 1.0379 0.9828 0.9828 0.7212 0.7212 0.7767 0.7767 0.6961 0.6961 0.6458 0.3447 0.2433 0.0692 0.2472 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.34266347 -Hartree energ DENC = -22484.28875967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38117127 PAW double counting = 18944.20732909 -18799.76126407 entropy T*S EENTRO = 0.03851705 eigenvalues EBANDS = -2149.75280042 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.59143769 eV energy without entropy = -383.62995473 energy(sigma->0) = -383.60427670 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) : 0.4356731E-03 (-0.2591610E-04) number of electron 184.0000026 magnetization augmentation part 6.1586809 magnetization Broyden mixing: rms(total) = 0.11470E-01 rms(broyden)= 0.11469E-01 rms(prec ) = 0.12809E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5034 7.3265 4.5046 4.5046 3.7800 2.4213 2.4213 1.5753 1.5753 1.0102 1.0102 1.1289 1.1289 0.7544 0.7544 1.0457 1.0160 1.0160 0.8864 0.8864 0.8146 0.7026 0.6151 0.6151 0.2433 0.3447 0.5656 0.5656 0.0692 0.3177 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.34266347 -Hartree energ DENC = -22484.63767400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38139242 PAW double counting = 18943.19862737 -18798.75279842 entropy T*S EENTRO = 0.03877441 eigenvalues EBANDS = -2149.40369286 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.59100201 eV energy without entropy = -383.62977642 energy(sigma->0) = -383.60392681 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 380 total energy-change (2. order) : 0.8733246E-03 (-0.2831166E-03) number of electron 184.0000026 magnetization augmentation part 6.1586078 magnetization Broyden mixing: rms(total) = 0.64612E-02 rms(broyden)= 0.64558E-02 rms(prec ) = 0.71575E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5412 7.6713 5.0104 5.0104 4.0005 2.4935 2.4935 1.5150 1.5150 1.1526 1.1526 0.9106 0.9106 1.0657 1.0657 1.0633 1.0633 0.9359 0.9359 0.6802 0.6802 0.7775 0.7775 0.7287 0.7287 0.2433 0.3447 0.5291 0.0692 0.3557 0.3557 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.34266347 -Hartree energ DENC = -22486.39509829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38354437 PAW double counting = 18940.40717943 -18795.96242480 entropy T*S EENTRO = 0.04220901 eigenvalues EBANDS = -2147.64990748 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.59012869 eV energy without entropy = -383.63233770 energy(sigma->0) = -383.60419836 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 380 total energy-change (2. order) : 0.8271766E-03 (-0.9460624E-03) number of electron 184.0000026 magnetization augmentation part 6.1590775 magnetization Broyden mixing: rms(total) = 0.10972E-01 rms(broyden)= 0.10911E-01 rms(prec ) = 0.11919E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5419 7.8644 5.3405 5.3405 4.1381 2.5004 2.5004 1.5078 1.5078 1.1381 1.1381 1.1571 1.1571 1.0590 1.0590 0.8938 0.8938 0.9191 0.9191 0.7901 0.7901 0.7527 0.7527 0.6613 0.6613 0.6150 0.2433 0.0692 0.3447 0.3831 0.3831 0.3192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.34266347 -Hartree energ DENC = -22488.26580644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38808031 PAW double counting = 18938.46729902 -18794.02387350 entropy T*S EENTRO = 0.05213484 eigenvalues EBANDS = -2145.79150481 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58930151 eV energy without entropy = -383.64143635 energy(sigma->0) = -383.60667979 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.9429339E-03 (-0.8059277E-03) number of electron 184.0000026 magnetization augmentation part 6.1593242 magnetization Broyden mixing: rms(total) = 0.10525E-01 rms(broyden)= 0.10498E-01 rms(prec ) = 0.11264E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4946 7.8535 5.3499 5.3499 4.1410 2.4990 2.4990 1.5069 1.5069 1.1268 1.1268 1.1665 1.1665 1.0492 1.0492 0.8891 0.8891 0.9346 0.9346 0.7892 0.7892 0.7492 0.7492 0.6638 0.6638 0.6092 0.2433 0.3447 0.0692 0.0389 0.3811 0.3811 0.3177 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.34266347 -Hartree energ DENC = -22489.36441067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39026910 PAW double counting = 18936.51687477 -18792.07385243 entropy T*S EENTRO = 0.05636215 eigenvalues EBANDS = -2144.69797057 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58835858 eV energy without entropy = -383.64472072 energy(sigma->0) = -383.60714596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.1473016E-03 (-0.1842371E-03) number of electron 184.0000026 magnetization augmentation part 6.1586567 magnetization Broyden mixing: rms(total) = 0.83122E-02 rms(broyden)= 0.83075E-02 rms(prec ) = 0.92153E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4506 7.8530 5.3482 5.3482 4.1416 2.4993 2.4993 1.5036 1.5036 1.1308 1.1308 1.1713 1.1713 1.0513 1.0513 0.8880 0.8880 0.9306 0.9306 0.7878 0.7878 0.7515 0.7515 0.6643 0.6643 0.6130 0.3447 0.2433 0.3815 0.3815 0.0692 0.0210 0.0511 0.3177 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.34266347 -Hartree energ DENC = -22489.34075156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39017002 PAW double counting = 18936.54645072 -18792.10342916 entropy T*S EENTRO = 0.05633999 eigenvalues EBANDS = -2144.72165496 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58850588 eV energy without entropy = -383.64484587 energy(sigma->0) = -383.60728588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.2662608E-04 (-0.3558509E-05) number of electron 184.0000026 magnetization augmentation part 6.1586353 magnetization Broyden mixing: rms(total) = 0.83217E-02 rms(broyden)= 0.83214E-02 rms(prec ) = 0.92144E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4150 7.8631 5.3603 5.3603 4.1778 2.5009 2.5009 1.5067 1.5067 1.1242 1.1242 1.2007 1.2007 0.8840 0.8840 1.0234 1.0234 0.9606 0.9606 0.7799 0.7799 0.7544 0.7544 0.6640 0.6640 0.5993 0.3447 0.2433 0.3774 0.3774 0.0747 0.0747 0.0718 0.0692 0.3168 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.34266347 -Hartree energ DENC = -22489.34350789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39018335 PAW double counting = 18936.54401925 -18792.10101341 entropy T*S EENTRO = 0.05634410 eigenvalues EBANDS = -2144.71887372 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58847925 eV energy without entropy = -383.64482336 energy(sigma->0) = -383.60726062 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 204 total energy-change (2. order) :-0.5338052E-04 (-0.4527138E-06) number of electron 184.0000026 magnetization augmentation part 6.1586061 magnetization Broyden mixing: rms(total) = 0.83828E-02 rms(broyden)= 0.83827E-02 rms(prec ) = 0.93080E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4036 7.8835 5.5681 5.5681 4.1782 2.4872 2.4872 1.4861 1.4861 1.0906 1.0906 1.2435 1.2435 1.0049 1.0049 0.9760 0.9760 0.8820 0.8820 0.7852 0.7852 0.7341 0.7341 0.6611 0.6611 0.6308 0.2624 0.2624 0.0692 0.3447 0.2433 0.3974 0.3974 0.1113 0.3176 0.1882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.34266347 -Hartree energ DENC = -22489.31749107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39037319 PAW double counting = 18936.70433299 -18792.26146048 entropy T*S EENTRO = 0.05630212 eigenvalues EBANDS = -2144.74495843 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58853263 eV energy without entropy = -383.64483475 energy(sigma->0) = -383.60730001 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) : 0.1983345E-03 (-0.1383744E-04) number of electron 184.0000026 magnetization augmentation part 6.1585339 magnetization Broyden mixing: rms(total) = 0.72516E-02 rms(broyden)= 0.72510E-02 rms(prec ) = 0.79476E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3638 7.8874 5.4953 5.4953 4.1710 2.4863 2.4863 1.4694 1.4694 1.1084 1.1084 1.2523 1.2523 1.0031 1.0031 0.9798 0.9798 0.8715 0.8715 0.7851 0.7851 0.7421 0.7421 0.6603 0.6603 0.6232 0.1957 0.2188 0.2188 0.0692 0.3447 0.2433 0.3906 0.3906 0.1049 0.2184 0.3118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.34266347 -Hartree energ DENC = -22489.51263382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39125234 PAW double counting = 18936.66807091 -18792.22542393 entropy T*S EENTRO = 0.05650281 eigenvalues EBANDS = -2144.55047167 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58833430 eV energy without entropy = -383.64483711 energy(sigma->0) = -383.60716857 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 244 total energy-change (2. order) :-0.5219048E-04 (-0.2055203E-05) number of electron 184.0000026 magnetization augmentation part 6.1585041 magnetization Broyden mixing: rms(total) = 0.74635E-02 rms(broyden)= 0.74635E-02 rms(prec ) = 0.82080E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3440 7.8971 5.5050 5.5050 4.1620 2.4927 2.4927 1.4679 1.4679 1.1095 1.1095 1.2730 1.2730 1.0162 1.0162 0.9709 0.9709 0.8566 0.8566 0.7832 0.7832 0.7475 0.7475 0.6477 0.6477 0.3290 0.3290 0.6319 0.0692 0.2339 0.2339 0.3447 0.2433 0.3993 0.3993 0.1014 0.3076 0.3076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.34266347 -Hartree energ DENC = -22489.46962835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39099566 PAW double counting = 18936.61988448 -18792.17716599 entropy T*S EENTRO = 0.05646959 eigenvalues EBANDS = -2144.59331095 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58838649 eV energy without entropy = -383.64485608 energy(sigma->0) = -383.60720968 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- eigenvalue-minimisations : 204 total energy-change (2. order) : 0.1499189E-04 (-0.1605839E-05) number of electron 184.0000026 magnetization augmentation part 6.1584781 magnetization Broyden mixing: rms(total) = 0.71424E-02 rms(broyden)= 0.71423E-02 rms(prec ) = 0.78165E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3384 7.8989 5.4373 5.4373 4.1801 2.4995 2.4995 1.5063 1.5063 1.1197 1.1197 1.2580 1.2580 0.5832 0.5832 1.0274 1.0274 0.9637 0.9637 0.8848 0.8848 0.7880 0.7880 0.7111 0.7111 0.6546 0.6546 0.6424 0.0692 0.3724 0.3724 0.2433 0.1008 0.3447 0.3319 0.3319 0.3823 0.3823 0.3391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.34266347 -Hartree energ DENC = -22489.51694829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39175676 PAW double counting = 18936.72682871 -18792.28433671 entropy T*S EENTRO = 0.05650566 eigenvalues EBANDS = -2144.54654669 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58837150 eV energy without entropy = -383.64487715 energy(sigma->0) = -383.60720672 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 44) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.2193496E-03 (-0.1439788E-04) number of electron 184.0000026 magnetization augmentation part 6.1582484 magnetization Broyden mixing: rms(total) = 0.81726E-02 rms(broyden)= 0.81723E-02 rms(prec ) = 0.90321E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3304 7.9195 5.5055 5.5055 4.2109 2.5118 2.5118 1.5539 1.5539 1.0680 1.0680 0.7269 1.1808 1.1808 0.6307 0.6307 1.0350 1.0350 0.9927 0.9927 0.8584 0.8584 0.7774 0.7774 0.6998 0.6753 0.6753 0.6486 0.6486 0.0692 0.4559 0.4559 0.2433 0.3252 0.3252 0.3447 0.3910 0.3910 0.1009 0.3495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.34266347 -Hartree energ DENC = -22489.33842772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39332478 PAW double counting = 18937.91366985 -18793.47190960 entropy T*S EENTRO = 0.05640062 eigenvalues EBANDS = -2144.72601783 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58859085 eV energy without entropy = -383.64499146 energy(sigma->0) = -383.60739105 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 45) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5676708E-04 (-0.5722719E-05) number of electron 184.0000026 magnetization augmentation part 6.1582965 magnetization Broyden mixing: rms(total) = 0.84113E-02 rms(broyden)= 0.84111E-02 rms(prec ) = 0.93764E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3023 7.9196 5.5205 5.5205 4.2110 2.5117 2.5117 1.5533 1.5533 0.7770 1.0645 1.0645 1.1805 1.1805 0.6597 0.6597 1.0338 1.0338 0.9944 0.9944 0.8600 0.8600 0.7787 0.7787 0.6516 0.6516 0.7022 0.6734 0.6734 0.4572 0.4572 0.0692 0.2433 0.3261 0.3261 0.3447 0.3897 0.3897 0.3486 0.0642 0.1009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.34266347 -Hartree energ DENC = -22489.27647774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39246346 PAW double counting = 18937.58138116 -18793.13933759 entropy T*S EENTRO = 0.05625696 eigenvalues EBANDS = -2144.78730294 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58864761 eV energy without entropy = -383.64490457 energy(sigma->0) = -383.60739993 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 46) --------------------------------------- eigenvalue-minimisations : 244 total energy-change (2. order) :-0.5931614E-04 (-0.1249355E-05) number of electron 184.0000026 magnetization augmentation part 6.1582479 magnetization Broyden mixing: rms(total) = 0.86761E-02 rms(broyden)= 0.86761E-02 rms(prec ) = 0.96819E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2836 7.9225 5.5400 5.5400 4.2122 2.5142 2.5142 1.5512 1.5512 0.8445 1.0631 1.0631 1.1830 1.1830 0.6906 0.6906 1.0341 1.0341 0.9939 0.9939 0.8616 0.8616 0.7789 0.7789 0.6515 0.6515 0.7055 0.6743 0.6743 0.0692 0.4327 0.4327 0.3391 0.3391 0.2433 0.2171 0.2171 0.3447 0.3916 0.3916 0.1009 0.3502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.34266347 -Hartree energ DENC = -22489.22131584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39285870 PAW double counting = 18938.01173249 -18793.56986991 entropy T*S EENTRO = 0.05619225 eigenvalues EBANDS = -2144.84267368 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58870693 eV energy without entropy = -383.64489918 energy(sigma->0) = -383.60743768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 47) --------------------------------------- eigenvalue-minimisations : 196 total energy-change (2. order) : 0.1879982E-04 (-0.5017257E-06) number of electron 184.0000026 magnetization augmentation part 6.1582689 magnetization Broyden mixing: rms(total) = 0.85871E-02 rms(broyden)= 0.85871E-02 rms(prec ) = 0.95838E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2906 7.9593 5.3336 5.3336 4.2423 2.5244 2.5244 1.5386 1.5386 0.9846 0.9846 1.0651 1.0651 0.8467 0.8467 1.1756 1.1756 1.0536 1.0536 0.9687 0.9687 0.8689 0.8689 0.6768 0.6768 0.7810 0.7810 0.6908 0.6908 0.6758 0.5227 0.5227 0.0692 0.3089 0.3089 0.2433 0.1009 0.3447 0.3973 0.3973 0.3668 0.3668 0.3610 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.34266347 -Hartree energ DENC = -22489.24141796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39290267 PAW double counting = 18937.91919675 -18793.47733469 entropy T*S EENTRO = 0.05621655 eigenvalues EBANDS = -2144.82262052 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58868813 eV energy without entropy = -383.64490468 energy(sigma->0) = -383.60742698 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 48) --------------------------------------- eigenvalue-minimisations : 268 total energy-change (2. order) :-0.2784014E-03 (-0.1196015E-04) number of electron 184.0000026 magnetization augmentation part 6.1582215 magnetization Broyden mixing: rms(total) = 0.92840E-02 rms(broyden)= 0.92839E-02 rms(prec ) = 0.10378E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2818 7.9541 5.0272 5.0272 4.2065 2.5139 2.5139 1.2560 1.2560 1.1161 1.1161 1.5112 1.5112 1.0659 1.0659 1.1581 1.1581 1.0805 1.0805 0.9612 0.9612 0.8548 0.8548 0.6639 0.6639 0.7985 0.7302 0.7302 0.6898 0.6898 0.5522 0.5522 0.0692 0.4698 0.4698 0.2433 0.3094 0.3094 0.3447 0.3975 0.3975 0.1009 0.3432 0.3432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.34266347 -Hartree energ DENC = -22489.02743024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39281157 PAW double counting = 18938.76419946 -18794.32243986 entropy T*S EENTRO = 0.05576607 eigenvalues EBANDS = -2145.03624259 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58896653 eV energy without entropy = -383.64473260 energy(sigma->0) = -383.60755522 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 49) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.1106595E-03 (-0.5002222E-05) number of electron 184.0000026 magnetization augmentation part 6.1580849 magnetization Broyden mixing: rms(total) = 0.99553E-02 rms(broyden)= 0.99552E-02 rms(prec ) = 0.11065E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2548 7.9533 4.9823 4.9823 4.2033 2.5139 2.5139 1.2847 1.2847 1.1532 1.1532 1.5063 1.5063 1.0658 1.0658 1.1568 1.1568 1.0833 1.0833 0.9606 0.9606 0.8502 0.8502 0.8056 0.7297 0.7297 0.6897 0.6897 0.6575 0.6575 0.5524 0.5524 0.0692 0.4741 0.4741 0.3094 0.3094 0.2433 0.0808 0.1009 0.3447 0.3973 0.3973 0.3383 0.3383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.34266347 -Hartree energ DENC = -22488.94067154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39370799 PAW double counting = 18939.89620377 -18795.45475758 entropy T*S EENTRO = 0.05562087 eigenvalues EBANDS = -2145.12354977 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58907719 eV energy without entropy = -383.64469806 energy(sigma->0) = -383.60761748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 50) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.8375919E-05 (-0.6423700E-06) number of electron 184.0000026 magnetization augmentation part 6.1580849 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16143.34266347 -Hartree energ DENC = -22488.93752793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39387524 PAW double counting = 18940.08390299 -18795.64250669 entropy T*S EENTRO = 0.05563630 eigenvalues EBANDS = -2145.12683455 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58908557 eV energy without entropy = -383.64472187 energy(sigma->0) = -383.60763100 -------------------------------------------------------------------------------------------------------- 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 -57.0957 2 -57.1431 3 -57.1999 4 -57.9990 5 -57.8972 6 -58.3298 7 -92.7957 8 -92.8531 9 -93.1356 10 -92.9761 11 -92.9502 12 -93.6206 13 -93.9144 14 -93.4133 15 -93.0373 16 -93.1500 17 -79.0319 18 -79.6572 19 -79.8026 20 -79.4498 21 -80.1118 22 -80.1632 23 -80.8954 24 -80.5866 25 -72.1688 26 -72.3587 27 -72.5256 28 -72.1882 29 -72.6530 30 -72.4069 31 -41.2344 32 -41.1516 33 -43.1764 34 -40.9878 35 -40.9580 36 -41.0122 37 -41.0328 38 -41.0583 39 -41.0622 40 -44.1504 41 -43.7291 42 -39.9004 43 -39.8159 44 -39.9904 45 -39.9809 46 -39.9091 47 -39.9713 48 -43.0456 49 -43.0700 50 -43.1766 51 -43.1981 52 -42.1152 53 -42.0388 54 -44.0405 55 -41.6992 56 -41.6398 57 -41.7395 58 -42.1417 59 -42.1127 60 -42.0920 61 -45.1895 62 -45.0033 63 -40.1600 64 -40.1314 65 -40.1044 66 -40.0689 67 -40.0878 68 -40.0824 69 -43.3956 70 -43.3557 71 -43.1188 72 -43.1356 E-fermi : -5.3641 XC(G=0): -1.0621 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.4151 2.00000 2 -24.8715 2.00000 3 -24.6398 2.00000 4 -24.3151 2.00000 5 -24.0790 2.00000 6 -23.8951 2.00000 7 -23.7263 2.00000 8 -23.3238 2.00000 9 -20.8233 2.00000 10 -20.6767 2.00000 11 -20.5550 2.00000 12 -20.4961 2.00000 13 -19.8241 2.00000 14 -19.7045 2.00000 15 -17.6264 2.00000 16 -17.1451 2.00000 17 -16.7443 2.00000 18 -16.6871 2.00000 19 -16.2055 2.00000 20 -15.8876 2.00000 21 -14.1871 2.00000 22 -13.7847 2.00000 23 -13.4751 2.00000 24 -13.0327 2.00000 25 -12.9653 2.00000 26 -12.9169 2.00000 27 -12.6981 2.00000 28 -12.6072 2.00000 29 -12.2083 2.00000 30 -12.1284 2.00000 31 -11.7969 2.00000 32 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charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.150 13.497 0.001 -0.003 -0.002 -0.002 0.010 0.005 13.497 17.945 0.001 -0.004 -0.002 -0.003 0.013 0.007 0.001 0.001 -4.291 -0.002 0.001 8.396 0.004 -0.002 -0.003 -0.004 -0.002 -4.286 -0.002 0.004 8.387 0.004 -0.002 -0.002 0.001 -0.002 -4.284 -0.002 0.004 8.384 -0.002 -0.003 8.396 0.004 -0.002 -18.563 -0.008 0.004 0.010 0.013 0.004 8.387 0.004 -0.008 -18.546 -0.007 0.005 0.007 -0.002 0.004 8.384 0.004 -0.007 -18.541 total augmentation occupancy for first ion, spin component: 1 7.276 -3.086 0.056 -0.172 -0.109 0.008 -0.027 -0.017 -3.086 1.335 -0.041 0.140 0.084 -0.004 0.015 0.010 0.056 -0.041 1.590 -0.004 0.003 0.139 0.005 -0.002 -0.172 0.140 -0.004 1.602 -0.012 0.004 0.129 0.003 -0.109 0.084 0.003 -0.012 1.603 -0.002 0.003 0.126 0.008 -0.004 0.139 0.004 -0.002 0.012 0.001 -0.000 -0.027 0.015 0.005 0.129 0.003 0.001 0.011 0.000 -0.017 0.010 -0.002 0.003 0.126 -0.000 0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4703.50869 5589.22952 5850.59204 1737.88458 966.70751 -2186.48838 Hartree 6447.49358 7665.60708 8378.64488 1473.00262 794.60247 -2006.09477 E(xc) -723.13585 -723.92187 -725.14859 0.71219 0.40028 -0.19344 Local -13085.08461-15232.23926-16265.33782 -3185.04518 -1733.72413 4197.29017 n-local -65.38937 -62.80310 -66.48969 0.64036 0.57294 0.53585 augment 8.18561 9.75478 13.53106 -1.37120 -1.11701 -0.14607 Kinetic 2691.70046 2730.49634 2789.74563 -24.83892 -27.29235 -4.79341 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.9587575 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-.268E+00 0.294E+01 0.845E+00 -.518E-02 -.337E-02 -.308E-03 -.754E+02 -.485E+02 -.251E+02 0.783E+02 0.542E+02 0.284E+02 -.290E+01 -.576E+01 -.327E+01 0.317E-02 0.478E-02 0.342E-02 -.475E+02 0.585E+01 0.875E+02 0.481E+02 -.548E+01 -.946E+02 -.688E+00 -.365E+00 0.718E+01 -.361E-03 -.100E-02 -.842E-02 0.596E+02 -.437E+01 0.614E+02 -.644E+02 0.762E+01 -.657E+02 0.480E+01 -.323E+01 0.429E+01 0.124E-01 -.106E-01 0.949E-02 -.312E+02 0.783E+02 0.507E+02 0.349E+02 -.834E+02 -.543E+02 -.363E+01 0.510E+01 0.354E+01 -.930E-02 0.113E-01 0.883E-02 ----------------------------------------------------------------------------------------------- -.103E+03 -.590E+02 0.629E+01 -.284E-13 0.526E-12 -.128E-12 0.103E+03 0.597E+02 -.604E+01 -.568E+00 -.659E+00 -.263E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.97401 11.31822 6.18761 -0.103188 -0.013890 0.048195 10.83994 9.08104 8.36815 -0.047299 0.058856 -0.028448 13.74136 9.91298 5.90213 -0.014879 -0.019689 0.004828 18.75885 12.53689 5.25677 0.048933 0.003087 -0.007700 17.79232 10.64603 7.54352 0.004600 0.008539 -0.011138 19.12859 14.64541 7.56345 0.000618 -0.001762 0.000344 10.27301 10.78640 7.84634 0.155318 0.011257 0.031650 12.82212 11.52989 6.12027 -0.069248 -0.046318 0.017257 7.11109 10.84058 8.36080 0.106769 0.093235 -0.059397 5.84683 9.11307 10.48503 0.040316 -0.035280 0.041003 6.53736 7.92490 7.74764 0.025839 -0.042342 0.000607 17.47751 11.28605 5.81908 0.017713 -0.013871 -0.011207 18.58487 14.30467 5.80578 0.035550 0.003261 0.000669 17.29042 8.78714 3.71734 -0.005749 -0.019452 -0.005356 16.35730 6.10067 4.71727 -0.003225 0.006792 -0.015203 19.30358 6.71917 4.74232 -0.004590 0.009468 0.001556 10.66703 11.92009 8.98857 0.009708 -0.011488 -0.022718 8.62348 10.75145 7.74187 -0.151498 -0.002412 0.015234 13.20444 12.23760 7.60330 0.009330 -0.011891 -0.000459 13.19545 12.57325 4.87694 -0.004318 -0.020597 0.006747 15.98720 12.03160 5.73890 0.014422 0.185814 -0.000748 17.48384 9.99668 4.81077 0.001375 0.064749 0.033275 16.93850 14.60188 5.63302 0.014021 0.010514 0.006750 19.41703 15.29139 4.75784 -0.014083 0.008242 -0.004345 6.52095 9.27852 8.87357 -0.012662 -0.017634 -0.000689 6.35484 8.35074 6.09184 -0.006918 0.007848 -0.001384 4.33357 9.89284 10.78856 -0.007012 0.008798 -0.017625 17.66718 7.22610 4.36273 -0.017630 0.007866 0.012640 20.53559 7.64272 3.97553 0.009105 0.008762 -0.016755 15.64121 5.23893 3.41147 0.000496 0.007775 0.028436 10.67209 10.60353 5.40306 0.018872 0.002674 -0.004872 10.50415 12.28475 5.93200 0.018861 -0.006446 -0.001288 11.56312 12.28802 8.84263 -0.036652 -0.015692 -0.001598 10.57930 8.30935 7.62806 0.007358 -0.020952 0.007060 10.36850 8.80454 9.32367 0.001456 -0.014099 0.003080 11.93011 9.05659 8.51721 -0.007820 -0.007959 0.003629 14.81896 10.11088 5.85529 -0.090601 -0.077358 0.014790 13.46015 9.43343 4.95240 -0.063977 -0.056876 0.027896 13.55968 9.20586 6.72441 -0.078792 -0.020342 -0.035581 14.13083 12.51535 7.69869 0.004104 -0.054168 0.007007 14.15319 12.58835 4.69405 -0.048096 -0.101926 -0.066703 7.05920 11.72471 9.56487 -0.005482 -0.003501 0.002720 6.24417 11.40365 7.28648 -0.011453 -0.008808 0.006074 5.64589 7.65166 10.69973 0.001254 0.001220 -0.003085 6.79272 9.69670 11.47598 0.007979 0.004596 -0.009595 7.83566 7.19390 7.83495 -0.000662 0.004268 0.005533 5.40974 7.03228 8.14674 -0.010239 0.006858 -0.002289 7.16487 8.64234 5.55074 0.011673 0.001581 -0.010085 5.51452 8.81702 5.75892 -0.009901 0.010610 -0.005718 4.31062 10.88522 11.01293 0.001671 0.008948 0.004179 3.49286 9.61831 10.28476 -0.006761 -0.005587 -0.001743 19.75853 12.16932 5.53846 0.075638 0.016026 -0.013718 18.73094 12.55086 4.15234 0.011609 0.001554 -0.005275 16.05940 13.01290 5.67054 0.186377 0.057947 0.027477 18.75505 10.11481 7.58415 0.014418 -0.017426 0.030063 17.00750 9.93632 7.84645 -0.004993 0.011718 -0.013574 17.81882 11.45706 8.28673 -0.002612 0.006217 0.003181 18.97085 15.70090 7.83585 -0.000594 0.001340 0.001764 20.19636 14.41751 7.70393 -0.001411 -0.002808 0.000232 18.55924 14.03463 8.27997 -0.001457 -0.002299 0.002169 16.62441 15.51840 5.58896 -0.013930 0.014455 -0.003155 19.95386 16.00559 5.13339 -0.000585 0.005405 -0.003150 15.86123 8.74895 3.28689 0.003934 0.000347 -0.000610 18.16839 9.10918 2.55642 -0.000169 0.003786 -0.004093 16.95654 5.08473 5.63397 -0.004481 0.008546 0.001464 15.25247 6.86074 5.36587 0.008791 -0.001984 -0.003223 19.58171 6.84102 6.20530 0.001682 0.003456 -0.000386 19.41719 5.29035 4.32078 0.006042 0.008237 0.001223 20.93283 8.45933 4.43043 -0.000546 -0.008426 -0.008323 20.62450 7.70192 2.96449 -0.004624 0.003564 0.023623 14.97528 5.70200 2.79843 -0.025698 0.013037 -0.012985 16.16279 4.52886 2.90400 0.017999 -0.017974 -0.008133 ----------------------------------------------------------------------------------- total drift: 0.029222 0.025501 -0.016888 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5890855672 eV energy without entropy= -383.6447218686 energy(sigma->0) = -383.60763100 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.670 1.496 0.013 2.180 2 0.672 1.505 0.017 2.194 3 0.673 1.507 0.017 2.197 4 0.671 1.497 0.013 2.181 5 0.672 1.506 0.017 2.195 6 0.671 1.505 0.017 2.193 7 0.667 0.959 0.333 1.958 8 0.673 0.959 0.313 1.946 9 0.673 0.965 0.275 1.913 10 0.679 0.981 0.235 1.896 11 0.680 0.981 0.236 1.896 12 0.665 0.959 0.336 1.960 13 0.672 0.959 0.317 1.948 14 0.672 0.965 0.277 1.914 15 0.678 0.981 0.236 1.896 16 0.679 0.979 0.239 1.897 17 1.244 2.951 0.011 4.205 18 1.233 2.980 0.004 4.217 19 1.244 2.943 0.010 4.197 20 1.248 2.938 0.011 4.197 21 1.244 2.952 0.010 4.206 22 1.230 2.990 0.004 4.223 23 1.240 2.956 0.010 4.206 24 1.245 2.945 0.010 4.200 25 0.977 2.186 0.006 3.168 26 0.962 2.238 0.014 3.214 27 0.965 2.228 0.014 3.207 28 0.974 2.197 0.006 3.177 29 0.959 2.244 0.014 3.217 30 0.963 2.237 0.014 3.214 31 0.160 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.149 0.006 0.000 0.156 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 0.162 0.002 0.000 0.165 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 0.153 0.006 0.000 0.159 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 0.160 54 0.146 0.006 0.000 0.153 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.153 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.09 55.80 3.04 91.92 total amount of memory used by VASP MPI-rank0 1508465. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7987. 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): 350.311 User time (sec): 343.097 System time (sec): 7.214 Elapsed time (sec): 350.415 Maximum memory used (kb): 3054872. Average memory used (kb): N/A Minor page faults: 343660 Major page faults: 0 Voluntary context switches: 4326