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 2024.09.26 23:09:05 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 = 0.75 1.11 0.73 0.32 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 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 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 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 1.65 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 = 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 = 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 N 08Apr2002 : energy of atom 1 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (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 H 15Jun2001 : energy of atom 4 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 0.071 0.984 0.642- 2 0.967 0.652 0.777- 3 0.500 0.384 0.435- 4 0.065 0.328 0.788- 5 0.248 0.064 0.491- 6 0.430 0.124 0.838- 7 0.208 0.999 0.814- 8 0.801 0.114 0.585- 20 1.22 9 0.035 0.757 0.329- 11 1.65 10 0.098 0.507 0.385- 11 0.075 0.630 0.319- 9 1.65 12 0.498 0.661 0.169- 13 0.338 0.138 0.398- 14 0.836 0.899 0.814- 15 0.109 0.807 0.057- 16 0.269 0.747 0.338- 17 0.294 0.553 0.738- 18 0.669 0.760 0.834- 19 0.975 0.331 0.532- 20 0.835 0.191 0.636- 8 1.22 21 0.688 0.310 0.460- 22 0.787 0.181 0.369- 23 0.036 0.904 0.752- 24 0.824 0.350 0.780- 25 0.893 0.777 0.689- 26 0.500 0.811 0.739- 27 0.462 0.656 0.737- 28 0.869 0.993 0.345- 29 0.586 0.179 0.314- LATTYP: Found a simple tetragonal cell. ALAT = 12.0000000000 C/A-ratio = 1.2500000000 Lattice vectors: A1 = ( 0.0000000000, 12.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 12.0000000000) A3 = ( 15.0000000000, 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 tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 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 tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 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 : 2160.0000 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 position of ions in fractional coordinates (direct lattice) 0.071057180 0.983662890 0.642185730 0.966774950 0.651628940 0.777456730 0.500133560 0.384278220 0.435205280 0.064655670 0.327651780 0.787616490 0.247936590 0.064013850 0.491456630 0.429814340 0.124448430 0.837990970 0.208251240 0.998852540 0.813756210 0.801135390 0.114414370 0.585319000 0.034501360 0.756844790 0.329098120 0.097920270 0.507233170 0.384593350 0.075405300 0.630033680 0.318915480 0.498065790 0.661247940 0.168890190 0.338111210 0.137655440 0.398004240 0.836261140 0.898537390 0.813912540 0.108762070 0.807483730 0.057198910 0.268842890 0.746518830 0.338288890 0.293773100 0.552906990 0.738414740 0.669316420 0.760256860 0.834237140 0.974869870 0.330748330 0.531912240 0.835316260 0.191242240 0.636443090 0.687580780 0.309877240 0.460245470 0.787365590 0.181356840 0.369284820 0.035937380 0.903712300 0.752395400 0.824095720 0.350212270 0.779531460 0.892906780 0.776826920 0.688671190 0.500214370 0.810673850 0.739449040 0.461589760 0.656419150 0.737039580 0.868627110 0.993127080 0.345017860 0.586084110 0.178831100 0.313881070 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 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 Length of vectors 0.066666667 0.041666667 0.041666667 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 4 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.000000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.000000 0.041667 0.000000 1.000000 0.000000 0.000000 0.041667 1.000000 0.000000 0.041667 0.041667 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 47 number of dos NEDOS = 301 number of ions NIONS = 29 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 288000 max r-space proj IRMAX = 2551 max aug-charges IRDMAX= 4657 dimension x,y,z NGX = 80 NGY = 60 NGZ = 60 dimension x,y,z NGXF= 160 NGYF= 120 NGZF= 120 support grid NGXF= 160 NGYF= 120 NGZF= 120 ions per type = 3 6 1 19 NGX,Y,Z is equivalent to a cutoff of 8.87, 8.31, 8.31 a.u. NGXF,Y,Z is equivalent to a cutoff of 17.73, 16.62, 16.62 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. 24.46 19.57 19.57*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 627.1 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 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= -0.514E-26a.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 = 14.00 28.09 16.00 1.00 Ionic Valenz ZVAL = 5.00 4.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.75 1.11 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 64.0000 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 = 0.53E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 74.48 502.63 Fermi-wavevector in a.u.,A,eV,Ry = 0.506583 0.957302 3.491607 0.256626 Thomas-Fermi vector in A = 1.517676 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 15 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 : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.00000000 0.04166667 0.00000000 0.250 0.00000000 0.00000000 0.04166667 0.250 0.00000000 0.04166667 0.04166667 0.250 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.00000000 0.50000000 0.00000000 0.250 0.00000000 0.00000000 0.50000000 0.250 0.00000000 0.50000000 0.50000000 0.250 position of ions in fractional coordinates (direct lattice) 0.07105718 0.98366289 0.64218573 0.96677495 0.65162894 0.77745673 0.50013356 0.38427822 0.43520528 0.06465567 0.32765178 0.78761649 0.24793659 0.06401385 0.49145663 0.42981434 0.12444843 0.83799097 0.20825124 0.99885254 0.81375621 0.80113539 0.11441437 0.58531900 0.03450136 0.75684479 0.32909812 0.09792027 0.50723317 0.38459335 0.07540530 0.63003368 0.31891548 0.49806579 0.66124794 0.16889019 0.33811121 0.13765544 0.39800424 0.83626114 0.89853739 0.81391254 0.10876207 0.80748373 0.05719891 0.26884289 0.74651883 0.33828889 0.29377310 0.55290699 0.73841474 0.66931642 0.76025686 0.83423714 0.97486987 0.33074833 0.53191224 0.83531626 0.19124224 0.63644309 0.68758078 0.30987724 0.46024547 0.78736559 0.18135684 0.36928482 0.03593738 0.90371230 0.75239540 0.82409572 0.35021227 0.77953146 0.89290678 0.77682692 0.68867119 0.50021437 0.81067385 0.73944904 0.46158976 0.65641915 0.73703958 0.86862711 0.99312708 0.34501786 0.58608411 0.17883110 0.31388107 position of ions in cartesian coordinates (Angst): 1.06585770 11.80395468 7.70622876 14.50162425 7.81954728 9.32948076 7.50200340 4.61133864 5.22246336 0.96983505 3.93182136 9.45139788 3.71904885 0.76816620 5.89747956 6.44721510 1.49338116 10.05589164 3.12376860 11.98623048 9.76507452 12.01703085 1.37297244 7.02382800 0.51752040 9.08213748 3.94917744 1.46880405 6.08679804 4.61512020 1.13107950 7.56040416 3.82698576 7.47098685 7.93497528 2.02668228 5.07166815 1.65186528 4.77605088 12.54391710 10.78244868 9.76695048 1.63143105 9.68980476 0.68638692 4.03264335 8.95822596 4.05946668 4.40659650 6.63488388 8.86097688 10.03974630 9.12308232 10.01084568 14.62304805 3.96897996 6.38294688 12.52974390 2.29490688 7.63731708 10.31371170 3.71852688 5.52294564 11.81048385 2.17628208 4.43141784 0.53906070 10.84454760 9.02874480 12.36143580 4.20254724 9.35437752 13.39360170 9.32192304 8.26405428 7.50321555 9.72808620 8.87338848 6.92384640 7.87702980 8.84447496 13.02940665 11.91752496 4.14021432 8.79126165 2.14597320 3.76657284 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 39297 k-point 2 : 0.0000 0.5000 0.0000 plane waves: 39224 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 39224 k-point 4 : 0.0000 0.5000 0.5000 plane waves: 39160 maximum and minimum number of plane-waves per node : 39297 39160 maximum number of plane-waves: 39297 maximum index in each direction: IXMAX= 24 IYMAX= 19 IZMAX= 19 IXMIN= -24 IYMIN= -20 IZMIN= -20 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 98 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them WARNING: aliasing errors must be expected set NGZ to 80 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 411350. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3183. kBytes fftplans : 79712. kBytes grid : 179635. kBytes one-center: 89. kBytes wavefun : 118731. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 49 NGY = 39 NGZ = 39 (NGX =160 NGY =120 NGZ =120) gives a total of 74529 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 64.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2421 Maximum index for augmentation-charges 4332 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.137 Maximum number of real-space cells 2x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.2884930E+03 (-0.1424631E+04) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -433.64252067 -Hartree energ DENC = -1288.42229852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.90466838 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.02359063 eigenvalues EBANDS = -228.03578565 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 288.49303571 eV energy without entropy = 288.46944508 energy(sigma->0) = 288.48517217 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.2562443E+03 (-0.2477178E+03) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -433.64252067 -Hartree energ DENC = -1288.42229852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.90466838 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.00123624 eigenvalues EBANDS = -484.25525621 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 32.24873829 eV energy without entropy = 32.24997453 energy(sigma->0) = 32.24915037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 540 total energy-change (2. order) :-0.7570158E+02 (-0.6582994E+02) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -433.64252067 -Hartree energ DENC = -1288.42229852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.90466838 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01058427 eigenvalues EBANDS = -559.96865188 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -43.45283688 eV energy without entropy = -43.46342115 energy(sigma->0) = -43.45636497 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 600 total energy-change (2. order) :-0.1367214E+02 (-0.1007484E+02) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -433.64252067 -Hartree energ DENC = -1288.42229852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.90466838 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.16721080 eigenvalues EBANDS = -573.46299970 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.12497977 eV energy without entropy = -56.95776896 energy(sigma->0) = -57.06924283 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1665175E+01 (-0.1593163E+01) number of electron 64.0000065 magnetization augmentation part 0.7720843 magnetization Broyden mixing: rms(total) = 0.25703E+01 rms(broyden)= 0.25690E+01 rms(prec ) = 0.36454E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -433.64252067 -Hartree energ DENC = -1288.42229852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.90466838 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.18409717 eigenvalues EBANDS = -575.11128864 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.79015508 eV energy without entropy = -58.60605791 energy(sigma->0) = -58.72878935 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.5160914E+02 (-0.5907568E+02) number of electron 63.9999932 magnetization augmentation part -2.1039029 magnetization Broyden mixing: rms(total) = 0.46658E+01 rms(broyden)= 0.46631E+01 rms(prec ) = 0.63313E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3402 0.3402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -433.64252067 -Hartree energ DENC = -1431.23629408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 59.86668729 PAW double counting = 1873.74933680 -1774.47184728 entropy T*S EENTRO = 0.02547479 eigenvalues EBANDS = -491.33612160 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -110.39929332 eV energy without entropy = -110.42476811 energy(sigma->0) = -110.40778492 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 545 total energy-change (2. order) : 0.5495069E+02 (-0.6182166E+01) number of electron 64.0000016 magnetization augmentation part -1.0268739 magnetization Broyden mixing: rms(total) = 0.28237E+01 rms(broyden)= 0.28228E+01 rms(prec ) = 0.38534E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2490 0.2490 0.2490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -433.64252067 -Hartree energ DENC = -1332.33078663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 55.35764338 PAW double counting = 1744.77666443 -1644.80670725 entropy T*S EENTRO = 0.05876598 eigenvalues EBANDS = -531.50765863 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -55.44860796 eV energy without entropy = -55.50737395 energy(sigma->0) = -55.46819662 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.9396141E+01 (-0.2204502E+01) number of electron 64.0000022 magnetization augmentation part -0.8902522 magnetization Broyden mixing: rms(total) = 0.23536E+01 rms(broyden)= 0.23532E+01 rms(prec ) = 0.32312E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2812 0.3338 0.2548 0.2548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -433.64252067 -Hartree energ DENC = -1328.24397731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 55.06807549 PAW double counting = 1743.41635068 -1643.42626167 entropy T*S EENTRO = -0.00417578 eigenvalues EBANDS = -525.86594962 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -46.05246743 eV energy without entropy = -46.04829165 energy(sigma->0) = -46.05107551 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) : 0.2728542E+01 (-0.3987087E+00) number of electron 64.0000011 magnetization augmentation part -1.0924640 magnetization Broyden mixing: rms(total) = 0.22814E+01 rms(broyden)= 0.22809E+01 rms(prec ) = 0.31241E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3267 0.3924 0.3924 0.2610 0.2610 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -433.64252067 -Hartree energ DENC = -1328.82538495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 55.05712856 PAW double counting = 1728.17008187 -1628.17996017 entropy T*S EENTRO = 0.04522750 eigenvalues EBANDS = -522.59448892 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -43.32392535 eV energy without entropy = -43.36915285 energy(sigma->0) = -43.33900119 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.1123242E+01 (-0.3604867E+01) number of electron 63.9999969 magnetization augmentation part -0.9403182 magnetization Broyden mixing: rms(total) = 0.25795E+01 rms(broyden)= 0.25763E+01 rms(prec ) = 0.35258E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3410 0.4622 0.4622 0.3111 0.3111 0.1581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -433.64252067 -Hartree energ DENC = -1321.79739282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 54.65888720 PAW double counting = 1677.88126151 -1577.84286081 entropy T*S EENTRO = -0.09248215 eigenvalues EBANDS = -528.01156691 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -42.20068321 eV energy without entropy = -42.10820106 energy(sigma->0) = -42.16985583 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4386767E+01 (-0.2889453E+01) number of electron 64.0000009 magnetization augmentation part -0.2951581 magnetization Broyden mixing: rms(total) = 0.25383E+01 rms(broyden)= 0.25365E+01 rms(prec ) = 0.35023E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3530 0.6784 0.3361 0.3361 0.3687 0.2565 0.1422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -433.64252067 -Hartree energ DENC = -1307.74999091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.87474218 PAW double counting = 1641.84898122 -1541.64187731 entropy T*S EENTRO = -0.06721235 eigenvalues EBANDS = -545.85556347 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -46.58744987 eV energy without entropy = -46.52023752 energy(sigma->0) = -46.56504576 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 649 total energy-change (2. order) : 0.4527819E+01 (-0.9839008E+00) number of electron 64.0000037 magnetization augmentation part 0.0853335 magnetization Broyden mixing: rms(total) = 0.18213E+01 rms(broyden)= 0.18199E+01 rms(prec ) = 0.25870E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3732 0.9745 0.3547 0.3547 0.3050 0.3050 0.1591 0.1591 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -433.64252067 -Hartree energ DENC = -1312.13501965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.87289455 PAW double counting = 1697.01571113 -1596.85755417 entropy T*S EENTRO = 0.01253493 eigenvalues EBANDS = -536.97166858 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -42.05963102 eV energy without entropy = -42.07216595 energy(sigma->0) = -42.06380933 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 625 total energy-change (2. order) : 0.1916082E+01 (-0.5534906E+00) number of electron 64.0000030 magnetization augmentation part -0.5075244 magnetization Broyden mixing: rms(total) = 0.97147E+00 rms(broyden)= 0.96844E+00 rms(prec ) = 0.13568E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3699 1.1211 0.3665 0.3665 0.2466 0.2466 0.2743 0.2203 0.1169 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -433.64252067 -Hartree energ DENC = -1318.46351924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 54.12680502 PAW double counting = 1729.03254768 -1628.90229848 entropy T*S EENTRO = -0.10677923 eigenvalues EBANDS = -528.83377503 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -40.14354852 eV energy without entropy = -40.03676929 energy(sigma->0) = -40.10795544 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 602 total energy-change (2. order) :-0.6106006E+00 (-0.4140266E+00) number of electron 64.0000033 magnetization augmentation part -0.7743217 magnetization Broyden mixing: rms(total) = 0.17183E+01 rms(broyden)= 0.17163E+01 rms(prec ) = 0.23809E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3649 1.2276 0.3465 0.3465 0.3739 0.2647 0.2647 0.2050 0.1275 0.1275 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -433.64252067 -Hartree energ DENC = -1319.00428041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 54.05143817 PAW double counting = 1746.10016756 -1645.94735700 entropy T*S EENTRO = 0.01141523 eigenvalues EBANDS = -528.96900340 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -40.75414908 eV energy without entropy = -40.76556431 energy(sigma->0) = -40.75795416 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) : 0.2944487E+00 (-0.6466498E+00) number of electron 64.0000024 magnetization augmentation part -0.4595157 magnetization Broyden mixing: rms(total) = 0.14888E+01 rms(broyden)= 0.14862E+01 rms(prec ) = 0.20776E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3752 1.1452 0.7957 0.3385 0.3385 0.2715 0.2715 0.2446 0.1382 0.1382 0.0698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -433.64252067 -Hartree energ DENC = -1318.22876076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.89147619 PAW double counting = 1741.48867377 -1641.33411632 entropy T*S EENTRO = -0.03108316 eigenvalues EBANDS = -529.24936086 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -40.45970038 eV energy without entropy = -40.42861722 energy(sigma->0) = -40.44933932 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1898054E+00 (-0.4052271E+00) number of electron 64.0000036 magnetization augmentation part -0.2915194 magnetization Broyden mixing: rms(total) = 0.14490E+01 rms(broyden)= 0.14467E+01 rms(prec ) = 0.20580E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3825 1.4008 0.7929 0.3379 0.3379 0.3977 0.2444 0.2444 0.1420 0.1420 0.1079 0.0589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -433.64252067 -Hartree energ DENC = -1315.87067345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.66604567 PAW double counting = 1734.59351646 -1634.42632756 entropy T*S EENTRO = -0.07567286 eigenvalues EBANDS = -531.53986484 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -40.64950581 eV energy without entropy = -40.57383295 energy(sigma->0) = -40.62428153 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) : 0.7751250E+00 (-0.1941314E+00) number of electron 64.0000021 magnetization augmentation part -0.7107531 magnetization Broyden mixing: rms(total) = 0.79714E+00 rms(broyden)= 0.79590E+00 rms(prec ) = 0.10499E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3989 1.5932 1.0234 0.3374 0.3374 0.3046 0.3046 0.2388 0.1675 0.1675 0.1535 0.0963 0.0631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -433.64252067 -Hartree energ DENC = -1319.87363074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.81100975 PAW double counting = 1748.87243595 -1648.74064969 entropy T*S EENTRO = -0.15509774 eigenvalues EBANDS = -526.79191914 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.87438085 eV energy without entropy = -39.71928311 energy(sigma->0) = -39.82268160 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.5746858E-01 (-0.9541694E-01) number of electron 64.0000031 magnetization augmentation part -0.4755856 magnetization Broyden mixing: rms(total) = 0.88651E+00 rms(broyden)= 0.88602E+00 rms(prec ) = 0.12263E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4055 1.6002 1.1402 0.3393 0.3393 0.3511 0.3511 0.2343 0.2343 0.2516 0.1356 0.1356 0.0980 0.0605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -433.64252067 -Hartree energ DENC = -1317.12835057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.58183839 PAW double counting = 1747.10673839 -1646.94050621 entropy T*S EENTRO = -0.11486431 eigenvalues EBANDS = -529.32523872 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.81691227 eV energy without entropy = -39.70204796 energy(sigma->0) = -39.77862417 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 489 total energy-change (2. order) : 0.4890075E-02 (-0.1642973E-01) number of electron 64.0000034 magnetization augmentation part -0.4012290 magnetization Broyden mixing: rms(total) = 0.81709E+00 rms(broyden)= 0.81697E+00 rms(prec ) = 0.11366E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4510 1.6068 1.6068 0.4635 0.4635 0.3389 0.3389 0.3504 0.2486 0.2486 0.2088 0.1406 0.1406 0.0966 0.0609 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -433.64252067 -Hartree energ DENC = -1316.18123782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.47775362 PAW double counting = 1743.95946769 -1643.78601009 entropy T*S EENTRO = -0.16316127 eigenvalues EBANDS = -530.12230510 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.81202220 eV energy without entropy = -39.64886093 energy(sigma->0) = -39.75763511 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.8780251E-01 (-0.4615166E-01) number of electron 64.0000015 magnetization augmentation part -0.5247958 magnetization Broyden mixing: rms(total) = 0.10956E+01 rms(broyden)= 0.10944E+01 rms(prec ) = 0.15114E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4664 1.8092 1.8092 0.5554 0.5554 0.3386 0.3386 0.2493 0.2493 0.2614 0.2614 0.1409 0.1409 0.1292 0.0963 0.0609 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -433.64252067 -Hartree energ DENC = -1317.01344463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.40644889 PAW double counting = 1735.04598948 -1634.89888122 entropy T*S EENTRO = -0.11661046 eigenvalues EBANDS = -529.32679752 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.89982470 eV energy without entropy = -39.78321424 energy(sigma->0) = -39.86095455 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1557446E-01 (-0.2170890E-01) number of electron 64.0000020 magnetization augmentation part -0.3437762 magnetization Broyden mixing: rms(total) = 0.11196E+01 rms(broyden)= 0.11192E+01 rms(prec ) = 0.15539E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4756 1.9576 1.9576 0.6954 0.3389 0.3389 0.3974 0.3974 0.2446 0.2446 0.1991 0.1991 0.2000 0.1410 0.1410 0.0965 0.0609 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -433.64252067 -Hartree energ DENC = -1315.70948066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.32082797 PAW double counting = 1729.29253100 -1629.13836560 entropy T*S EENTRO = -0.09450425 eigenvalues EBANDS = -530.58987838 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.91539917 eV energy without entropy = -39.82089492 energy(sigma->0) = -39.88389775 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) : 0.9034087E-01 (-0.5336525E-01) number of electron 64.0000003 magnetization augmentation part -0.6610128 magnetization Broyden mixing: rms(total) = 0.10168E+01 rms(broyden)= 0.10163E+01 rms(prec ) = 0.14075E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4591 1.8300 1.8300 0.7149 0.3396 0.3396 0.4763 0.4763 0.2997 0.2997 0.2359 0.2359 0.1977 0.1403 0.1403 0.0609 0.0971 0.0898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -433.64252067 -Hartree energ DENC = -1316.99267900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.34641404 PAW double counting = 1730.92652452 -1630.78474654 entropy T*S EENTRO = -0.19705390 eigenvalues EBANDS = -529.12698818 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.82505830 eV energy without entropy = -39.62800440 energy(sigma->0) = -39.75937366 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.7305336E-01 (-0.7089254E-01) number of electron 64.0000015 magnetization augmentation part -0.7352740 magnetization Broyden mixing: rms(total) = 0.60312E+00 rms(broyden)= 0.60101E+00 rms(prec ) = 0.82481E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4451 1.9079 1.9079 0.3395 0.3395 0.4689 0.4611 0.4611 0.3818 0.3818 0.2418 0.2418 0.1936 0.1394 0.1394 0.1401 0.0609 0.0961 0.1097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -433.64252067 -Hartree energ DENC = -1317.49463980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.34645386 PAW double counting = 1737.05413246 -1636.91001373 entropy T*S EENTRO = -0.21210640 eigenvalues EBANDS = -528.53930208 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.75200494 eV energy without entropy = -39.53989854 energy(sigma->0) = -39.68130280 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.5682151E-01 (-0.9674404E-02) number of electron 64.0000019 magnetization augmentation part -0.6476088 magnetization Broyden mixing: rms(total) = 0.36963E+00 rms(broyden)= 0.36955E+00 rms(prec ) = 0.49710E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4523 1.9336 1.9336 0.6145 0.5084 0.5084 0.3401 0.3401 0.3865 0.3865 0.2503 0.2503 0.2110 0.2110 0.1834 0.1398 0.1398 0.0609 0.0954 0.1004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -433.64252067 -Hartree energ DENC = -1316.98205568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.30640297 PAW double counting = 1736.69932382 -1636.55036021 entropy T*S EENTRO = -0.21750415 eigenvalues EBANDS = -528.95446094 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.69518343 eV energy without entropy = -39.47767927 energy(sigma->0) = -39.62268204 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.3721181E-02 (-0.3294781E-02) number of electron 64.0000019 magnetization augmentation part -0.6472317 magnetization Broyden mixing: rms(total) = 0.31126E+00 rms(broyden)= 0.31107E+00 rms(prec ) = 0.43986E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4597 1.9530 1.9530 0.6907 0.6907 0.5251 0.5251 0.3399 0.3399 0.2878 0.2759 0.2759 0.2372 0.2372 0.1966 0.1395 0.1395 0.0609 0.1287 0.0956 0.1018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -433.64252067 -Hartree energ DENC = -1316.80693965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.27950419 PAW double counting = 1736.16401715 -1636.01181925 entropy T*S EENTRO = -0.24975945 eigenvalues EBANDS = -529.07737835 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.69890461 eV energy without entropy = -39.44914515 energy(sigma->0) = -39.61565145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.3922159E-01 (-0.2345328E-01) number of electron 64.0000024 magnetization augmentation part -0.4490836 magnetization Broyden mixing: rms(total) = 0.51549E+00 rms(broyden)= 0.51467E+00 rms(prec ) = 0.71500E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4593 1.9788 1.9788 0.7140 0.7140 0.5460 0.5460 0.3398 0.3398 0.3095 0.3095 0.2957 0.2480 0.2480 0.1952 0.1952 0.1390 0.1390 0.1507 0.0609 0.0956 0.1018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -433.64252067 -Hartree energ DENC = -1315.70336402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.21346138 PAW double counting = 1732.61366547 -1632.45194565 entropy T*S EENTRO = -0.19348414 eigenvalues EBANDS = -530.21993001 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.73812619 eV energy without entropy = -39.54464206 energy(sigma->0) = -39.67363148 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3093690E-01 (-0.5435742E-02) number of electron 64.0000021 magnetization augmentation part -0.5146872 magnetization Broyden mixing: rms(total) = 0.26581E+00 rms(broyden)= 0.26574E+00 rms(prec ) = 0.36702E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4707 2.0698 2.0698 0.8603 0.8603 0.3398 0.3398 0.4544 0.4544 0.4170 0.4170 0.2474 0.2474 0.2562 0.2562 0.2234 0.1749 0.1395 0.1395 0.0609 0.1305 0.0957 0.1022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -433.64252067 -Hartree energ DENC = -1315.95387945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.21048607 PAW double counting = 1733.23636099 -1633.07495853 entropy T*S EENTRO = -0.22539507 eigenvalues EBANDS = -529.90327406 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.70718929 eV energy without entropy = -39.48179422 energy(sigma->0) = -39.63205760 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 660 total energy-change (2. order) :-0.5513688E-02 (-0.1365033E-02) number of electron 64.0000021 magnetization augmentation part -0.5445970 magnetization Broyden mixing: rms(total) = 0.22687E+00 rms(broyden)= 0.22678E+00 rms(prec ) = 0.31407E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5004 2.1304 2.1304 1.1110 1.1110 0.5043 0.5043 0.5255 0.3399 0.3399 0.3844 0.3844 0.2453 0.2453 0.2589 0.2589 0.1936 0.1649 0.1393 0.1393 0.0609 0.1392 0.0957 0.1021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -433.64252067 -Hartree energ DENC = -1316.01493718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.18708127 PAW double counting = 1733.03998014 -1632.87934896 entropy T*S EENTRO = -0.22644222 eigenvalues EBANDS = -529.82250679 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.71270298 eV energy without entropy = -39.48626076 energy(sigma->0) = -39.63722224 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1072948E-01 (-0.2588807E-02) number of electron 64.0000016 magnetization augmentation part -0.6134648 magnetization Broyden mixing: rms(total) = 0.26391E+00 rms(broyden)= 0.26378E+00 rms(prec ) = 0.35970E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5280 2.2532 2.2532 1.7136 0.9905 0.5421 0.5421 0.3399 0.3399 0.4815 0.4815 0.3328 0.3328 0.2457 0.2457 0.2684 0.2684 0.1951 0.1710 0.1393 0.1393 0.0609 0.1371 0.0957 0.1021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -433.64252067 -Hartree energ DENC = -1316.29142012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.18533436 PAW double counting = 1733.79334889 -1633.63533471 entropy T*S EENTRO = -0.24250292 eigenvalues EBANDS = -529.53632872 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.72343246 eV energy without entropy = -39.48092954 energy(sigma->0) = -39.64259816 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 660 total energy-change (2. order) : 0.4689024E-02 (-0.4867002E-02) number of electron 64.0000022 magnetization augmentation part -0.5255289 magnetization Broyden mixing: rms(total) = 0.13481E+00 rms(broyden)= 0.13456E+00 rms(prec ) = 0.18709E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5579 2.6276 2.6276 1.5439 1.0038 0.7991 0.5521 0.5521 0.3399 0.3399 0.4215 0.4215 0.3905 0.2794 0.2794 0.2450 0.2450 0.2382 0.1964 0.1709 0.1393 0.1393 0.0609 0.1370 0.0957 0.1021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -433.64252067 -Hartree energ DENC = -1315.78181623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.16129026 PAW double counting = 1733.71419564 -1633.55121955 entropy T*S EENTRO = -0.22578201 eigenvalues EBANDS = -530.03888230 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.71874344 eV energy without entropy = -39.49296142 energy(sigma->0) = -39.64348277 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 482 total energy-change (2. order) :-0.5191024E-02 (-0.2323894E-02) number of electron 64.0000019 magnetization augmentation part -0.5783868 magnetization Broyden mixing: rms(total) = 0.99144E-01 rms(broyden)= 0.98723E-01 rms(prec ) = 0.13511E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5550 2.4142 2.4142 2.0534 0.9224 0.9224 0.5516 0.5516 0.4913 0.4913 0.3399 0.3399 0.3333 0.3333 0.2455 0.2455 0.2658 0.2658 0.2092 0.1944 0.1718 0.1393 0.1393 0.0609 0.1370 0.0957 0.1021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -433.64252067 -Hartree energ DENC = -1316.00253645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.15576263 PAW double counting = 1734.34852684 -1634.18920886 entropy T*S EENTRO = -0.23553111 eigenvalues EBANDS = -529.80441828 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.72393446 eV energy without entropy = -39.48840335 energy(sigma->0) = -39.64542409 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.1915250E-02 (-0.1674462E-03) number of electron 64.0000020 magnetization augmentation part -0.5681072 magnetization Broyden mixing: rms(total) = 0.71766E-01 rms(broyden)= 0.71755E-01 rms(prec ) = 0.97794E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5660 2.4789 2.4789 1.9356 1.0824 1.0824 0.5439 0.5439 0.5579 0.5579 0.3399 0.3399 0.3764 0.3450 0.3450 0.2456 0.2456 0.2651 0.2651 0.2082 0.1985 0.1712 0.1393 0.1393 0.0609 0.1370 0.0957 0.1021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -433.64252067 -Hartree energ DENC = -1315.94809877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.15484532 PAW double counting = 1734.41487699 -1634.25451872 entropy T*S EENTRO = -0.23490066 eigenvalues EBANDS = -529.86152462 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.72584971 eV energy without entropy = -39.49094905 energy(sigma->0) = -39.64754949 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) :-0.2516389E-02 (-0.9146010E-03) number of electron 64.0000022 magnetization augmentation part -0.5538621 magnetization Broyden mixing: rms(total) = 0.11722E+00 rms(broyden)= 0.11710E+00 rms(prec ) = 0.16211E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5884 2.4209 2.3995 2.3995 1.2438 1.2438 0.5474 0.5474 0.6204 0.6204 0.3399 0.3399 0.4110 0.3937 0.3937 0.2455 0.2455 0.2663 0.2663 0.2679 0.2185 0.1974 0.1711 0.1393 0.1393 0.0609 0.1370 0.0957 0.1021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -433.64252067 -Hartree energ DENC = -1315.86197757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.15036601 PAW double counting = 1734.85507620 -1634.69465045 entropy T*S EENTRO = -0.22901301 eigenvalues EBANDS = -529.95163804 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.72836610 eV energy without entropy = -39.49935309 energy(sigma->0) = -39.65202843 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 432 total energy-change (2. order) : 0.1215103E-02 (-0.1912913E-03) number of electron 64.0000022 magnetization augmentation part -0.5498300 magnetization Broyden mixing: rms(total) = 0.55383E-01 rms(broyden)= 0.55343E-01 rms(prec ) = 0.75411E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6119 2.8061 2.2022 2.1349 2.1349 1.0707 0.6672 0.6672 0.5458 0.5458 0.5973 0.3399 0.3399 0.3891 0.3891 0.3420 0.2455 0.2455 0.2948 0.2675 0.2675 0.2096 0.1982 0.1711 0.1393 0.1393 0.0609 0.1370 0.0957 0.1021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -433.64252067 -Hartree energ DENC = -1315.84338390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.15121535 PAW double counting = 1734.88444269 -1634.72433531 entropy T*S EENTRO = -0.23163176 eigenvalues EBANDS = -529.96692883 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.72715100 eV energy without entropy = -39.49551924 energy(sigma->0) = -39.64994041 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 442 total energy-change (2. order) :-0.7559696E-03 (-0.7769767E-04) number of electron 64.0000022 magnetization augmentation part -0.5507219 magnetization Broyden mixing: rms(total) = 0.25694E-01 rms(broyden)= 0.25636E-01 rms(prec ) = 0.34156E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6461 3.4550 2.0826 2.0826 2.0645 1.3461 0.8758 0.8758 0.5445 0.5445 0.3399 0.3399 0.5727 0.5143 0.4027 0.4027 0.3681 0.2455 0.2455 0.2914 0.2665 0.2665 0.2120 0.1980 0.1711 0.1393 0.1393 0.0609 0.1370 0.0957 0.1021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -433.64252067 -Hartree energ DENC = -1315.83504408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.14891977 PAW double counting = 1734.94791565 -1634.78916233 entropy T*S EENTRO = -0.23264303 eigenvalues EBANDS = -529.97136371 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.72790697 eV energy without entropy = -39.49526393 energy(sigma->0) = -39.65035929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 556 total energy-change (2. order) :-0.8696154E-03 (-0.5547377E-04) number of electron 64.0000021 magnetization augmentation part -0.5597444 magnetization Broyden mixing: rms(total) = 0.35013E-01 rms(broyden)= 0.34998E-01 rms(prec ) = 0.48093E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6672 3.7954 2.2299 2.2299 2.1118 1.1569 0.9289 0.9289 0.6782 0.6782 0.5450 0.5450 0.3399 0.3399 0.4446 0.3948 0.3948 0.3720 0.2455 0.2455 0.2892 0.2666 0.2666 0.2118 0.1980 0.1711 0.1393 0.1393 0.0609 0.1370 0.0957 0.1021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -433.64252067 -Hartree energ DENC = -1315.85626891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.14753654 PAW double counting = 1735.44521103 -1635.28711764 entropy T*S EENTRO = -0.23456956 eigenvalues EBANDS = -529.94703882 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.72877658 eV energy without entropy = -39.49420702 energy(sigma->0) = -39.65058673 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 569 total energy-change (2. order) :-0.1900365E-04 (-0.4892546E-04) number of electron 64.0000021 magnetization augmentation part -0.5623134 magnetization Broyden mixing: rms(total) = 0.18655E-01 rms(broyden)= 0.18620E-01 rms(prec ) = 0.26090E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6713 3.9998 2.1946 2.0749 2.0749 1.2177 1.2177 0.8511 0.8511 0.5452 0.5452 0.5793 0.5793 0.3399 0.3399 0.3973 0.3973 0.3521 0.3521 0.2455 0.2455 0.2918 0.2666 0.2666 0.2118 0.1980 0.1711 0.1393 0.1393 0.0609 0.1370 0.0957 0.1021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -433.64252067 -Hartree energ DENC = -1315.86138154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.14646407 PAW double counting = 1735.56486326 -1635.40708546 entropy T*S EENTRO = -0.23503054 eigenvalues EBANDS = -529.94009614 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.72879559 eV energy without entropy = -39.49376505 energy(sigma->0) = -39.65045207 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 482 total energy-change (2. order) :-0.2231018E-03 (-0.4751124E-04) number of electron 64.0000021 magnetization augmentation part -0.5550449 magnetization Broyden mixing: rms(total) = 0.23948E-01 rms(broyden)= 0.23887E-01 rms(prec ) = 0.32959E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6882 4.1143 2.0311 2.0311 2.0157 2.0157 1.0046 1.0046 0.8221 0.7086 0.7086 0.5451 0.5451 0.3399 0.3399 0.4089 0.4089 0.3914 0.3803 0.2455 0.2455 0.3262 0.2883 0.2667 0.2667 0.2118 0.1980 0.1711 0.1393 0.1393 0.0609 0.1370 0.0957 0.1021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -433.64252067 -Hartree energ DENC = -1315.82413189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.14427849 PAW double counting = 1735.46514321 -1635.30685793 entropy T*S EENTRO = -0.23384817 eigenvalues EBANDS = -529.97707316 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.72901869 eV energy without entropy = -39.49517052 energy(sigma->0) = -39.65106930 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 443 total energy-change (2. order) :-0.1167533E-03 (-0.1006351E-04) number of electron 64.0000021 magnetization augmentation part -0.5524241 magnetization Broyden mixing: rms(total) = 0.23425E-01 rms(broyden)= 0.23418E-01 rms(prec ) = 0.32559E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7254 4.5121 2.6155 2.1278 2.1278 1.8882 1.2333 0.9043 0.9043 0.7796 0.5451 0.5451 0.6478 0.6478 0.3399 0.3399 0.4065 0.4065 0.4064 0.3581 0.3581 0.2455 0.2455 0.2900 0.2667 0.2667 0.2118 0.1980 0.1711 0.1393 0.1393 0.0609 0.1370 0.0957 0.1021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -433.64252067 -Hartree energ DENC = -1315.80184317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.14265567 PAW double counting = 1735.43304336 -1635.27410272 entropy T*S EENTRO = -0.23337120 eigenvalues EBANDS = -529.99898816 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.72913544 eV energy without entropy = -39.49576424 energy(sigma->0) = -39.65134504 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 380 total energy-change (2. order) : 0.1608693E-04 (-0.5145443E-04) number of electron 64.0000021 magnetization augmentation part -0.5566564 magnetization Broyden mixing: rms(total) = 0.16954E-01 rms(broyden)= 0.16892E-01 rms(prec ) = 0.23204E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7425 4.8334 2.8707 2.1083 2.1083 1.8614 1.3095 0.9410 0.9410 0.8237 0.5451 0.5451 0.6425 0.6425 0.6281 0.3399 0.3399 0.4047 0.4047 0.3931 0.3931 0.3417 0.2455 0.2455 0.2908 0.2667 0.2667 0.2118 0.1980 0.1711 0.1393 0.1393 0.0609 0.1370 0.0957 0.1021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -433.64252067 -Hartree energ DENC = -1315.82392045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.14386194 PAW double counting = 1735.60732332 -1635.44828195 entropy T*S EENTRO = -0.23365864 eigenvalues EBANDS = -529.97791434 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.72911935 eV energy without entropy = -39.49546071 energy(sigma->0) = -39.65123314 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 407 total energy-change (2. order) :-0.4936038E-04 (-0.8325558E-05) number of electron 64.0000021 magnetization augmentation part -0.5562245 magnetization Broyden mixing: rms(total) = 0.64482E-02 rms(broyden)= 0.64444E-02 rms(prec ) = 0.87108E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7643 5.2452 3.0365 2.1152 2.1152 1.5534 1.5534 1.0587 1.0587 0.8194 0.8194 0.5451 0.5451 0.6428 0.6428 0.3399 0.3399 0.5827 0.4044 0.4044 0.3967 0.3797 0.3475 0.2455 0.2455 0.2906 0.2667 0.2667 0.2118 0.1980 0.1711 0.1393 0.1393 0.0609 0.1370 0.0957 0.1021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -433.64252067 -Hartree energ DENC = -1315.82377286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.14390131 PAW double counting = 1735.57632354 -1635.41720393 entropy T*S EENTRO = -0.23374324 eigenvalues EBANDS = -529.97814429 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.72916871 eV energy without entropy = -39.49542547 energy(sigma->0) = -39.65125430 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 216 total energy-change (2. order) :-0.2299247E-04 (-0.5290413E-05) number of electron 64.0000021 magnetization augmentation part -0.5566230 magnetization Broyden mixing: rms(total) = 0.56594E-02 rms(broyden)= 0.56433E-02 rms(prec ) = 0.78594E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7844 5.4276 3.0169 2.0873 2.0873 1.8960 1.8960 1.0449 0.9967 0.9967 0.7291 0.7291 0.6542 0.6542 0.5451 0.5451 0.3399 0.3399 0.5316 0.4038 0.4038 0.4093 0.3664 0.3521 0.2455 0.2455 0.2905 0.2667 0.2667 0.2118 0.1980 0.1711 0.1393 0.1393 0.0609 0.1370 0.0957 0.1021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -433.64252067 -Hartree energ DENC = -1315.82562873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.14384245 PAW double counting = 1735.50187724 -1635.34276253 entropy T*S EENTRO = -0.23399414 eigenvalues EBANDS = -529.97599676 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.72919171 eV energy without entropy = -39.49519756 energy(sigma->0) = -39.65119366 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- eigenvalue-minimisations : 209 total energy-change (2. order) :-0.9900229E-05 (-0.1809990E-05) number of electron 64.0000021 magnetization augmentation part -0.5566230 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -433.64252067 -Hartree energ DENC = -1315.83176174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.14416533 PAW double counting = 1735.47824560 -1635.31918651 entropy T*S EENTRO = -0.23428176 eigenvalues EBANDS = -529.96985330 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.72920161 eV energy without entropy = -39.49491985 energy(sigma->0) = -39.65110769 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8229 2 -74.0464 3 -74.1213 4 -96.2524 5 -95.8640 6 -96.0428 7 -95.6402 8 -94.7837 9 -95.6972 10 -79.1892 11 -41.0679 12 -40.6572 13 -39.8712 14 -40.7278 15 -40.0833 16 -40.3108 17 -40.3464 18 -40.9074 19 -40.3705 20 -43.2203 21 -40.9854 22 -40.8821 23 -40.8485 24 -40.2591 25 -41.0024 26 -40.8370 27 -41.0531 28 -40.4703 29 -41.0117 E-fermi : -4.8724 XC(G=0): -3.1375 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -20.0702 2.00000 2 -16.5300 2.00000 3 -16.3640 2.00000 4 -16.3583 2.00000 5 -13.0883 2.00000 6 -12.1192 2.00000 7 -11.7778 2.00000 8 -11.6469 2.00000 9 -11.5705 2.00000 10 -11.0477 2.00000 11 -7.6395 2.00000 12 -7.2059 2.00000 13 -7.1350 2.00000 14 -6.5440 2.00000 15 -6.4652 2.00000 16 -6.3285 2.00000 17 -6.0619 2.00000 18 -5.6070 2.00000 19 -5.4768 2.00017 20 -5.3063 2.00890 21 -5.2968 2.01057 22 -5.2200 2.03384 23 -5.2003 2.04250 24 -5.1437 2.06649 25 -5.1109 2.07058 26 -5.0754 2.05316 27 -5.0470 2.01275 28 -4.9813 1.78704 29 -4.9433 1.56018 30 -4.9217 1.40302 31 -4.8988 1.22099 32 -4.8895 1.14396 33 -4.8592 0.88836 34 -4.8523 0.83057 35 -4.8263 0.62104 36 -4.7748 0.27314 37 -4.7484 0.14218 38 -4.7334 0.08372 39 -4.6502 -0.06629 40 -4.6130 -0.06945 41 -4.4625 -0.01357 42 -4.3930 -0.00362 43 -4.3284 -0.00082 44 -4.2749 -0.00020 45 -4.1640 -0.00001 46 -4.0552 -0.00000 47 -3.9507 -0.00000 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -20.0701 2.00000 2 -16.5300 2.00000 3 -16.3639 2.00000 4 -16.3583 2.00000 5 -13.0883 2.00000 6 -12.1192 2.00000 7 -11.7777 2.00000 8 -11.6468 2.00000 9 -11.5705 2.00000 10 -11.0476 2.00000 11 -7.6393 2.00000 12 -7.2066 2.00000 13 -7.1349 2.00000 14 -6.5434 2.00000 15 -6.4668 2.00000 16 -6.3268 2.00000 17 -6.0649 2.00000 18 -5.6028 2.00000 19 -5.4903 2.00011 20 -5.3299 2.00568 21 -5.2823 2.01359 22 -5.1907 2.04695 23 -5.1738 2.05470 24 -5.1458 2.06584 25 -5.1202 2.07085 26 -5.0980 2.06762 27 -5.0305 1.97504 28 -4.9489 1.59800 29 -4.9414 1.54729 30 -4.9111 1.32093 31 -4.9015 1.24304 32 -4.8771 1.03933 33 -4.8665 0.95013 34 -4.8558 0.85981 35 -4.8278 0.63287 36 -4.7857 0.33687 37 -4.7614 0.20210 38 -4.7423 0.11697 39 -4.6599 -0.06095 40 -4.6276 -0.07092 41 -4.4875 -0.02024 42 -4.3865 -0.00315 43 -4.3306 -0.00087 44 -4.2685 -0.00017 45 -4.1590 -0.00001 46 -4.0549 -0.00000 47 -3.9484 -0.00000 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -20.0701 2.00000 2 -16.5300 2.00000 3 -16.3639 2.00000 4 -16.3583 2.00000 5 -13.0883 2.00000 6 -12.1192 2.00000 7 -11.7776 2.00000 8 -11.6470 2.00000 9 -11.5705 2.00000 10 -11.0477 2.00000 11 -7.6394 2.00000 12 -7.2056 2.00000 13 -7.1350 2.00000 14 -6.5435 2.00000 15 -6.4651 2.00000 16 -6.3278 2.00000 17 -6.0616 2.00000 18 -5.6089 2.00000 19 -5.4764 2.00017 20 -5.3100 2.00832 21 -5.2597 2.01953 22 -5.2408 2.02573 23 -5.2032 2.04119 24 -5.1711 2.05589 25 -5.1095 2.07041 26 -5.0732 2.05106 27 -5.0278 1.96773 28 -4.9788 1.77432 29 -4.9546 1.63486 30 -4.9264 1.43891 31 -4.9069 1.28661 32 -4.8941 1.18222 33 -4.8555 0.85740 34 -4.8447 0.76822 35 -4.8041 0.45750 36 -4.7800 0.30272 37 -4.7444 0.12575 38 -4.7345 0.08756 39 -4.6480 -0.06720 40 -4.6132 -0.06949 41 -4.4640 -0.01392 42 -4.3954 -0.00381 43 -4.3305 -0.00086 44 -4.2751 -0.00020 45 -4.1661 -0.00001 46 -4.0561 -0.00000 47 -3.9581 -0.00000 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -20.0700 2.00000 2 -16.5300 2.00000 3 -16.3639 2.00000 4 -16.3583 2.00000 5 -13.0882 2.00000 6 -12.1192 2.00000 7 -11.7776 2.00000 8 -11.6470 2.00000 9 -11.5705 2.00000 10 -11.0477 2.00000 11 -7.6393 2.00000 12 -7.2063 2.00000 13 -7.1349 2.00000 14 -6.5428 2.00000 15 -6.4667 2.00000 16 -6.3263 2.00000 17 -6.0647 2.00000 18 -5.6041 2.00000 19 -5.4913 2.00011 20 -5.2930 2.01131 21 -5.2821 2.01364 22 -5.2484 2.02310 23 -5.1728 2.05514 24 -5.1499 2.06444 25 -5.1156 2.07089 26 -5.0629 2.03895 27 -5.0493 2.01715 28 -4.9456 1.57538 29 -4.9346 1.49880 30 -4.9306 1.46988 31 -4.9019 1.24648 32 -4.8792 1.05718 33 -4.8620 0.91229 34 -4.8435 0.75812 35 -4.8152 0.53716 36 -4.7990 0.42280 37 -4.7566 0.17911 38 -4.7418 0.11510 39 -4.6573 -0.06260 40 -4.6273 -0.07092 41 -4.4880 -0.02040 42 -4.3876 -0.00323 43 -4.3327 -0.00091 44 -4.2684 -0.00017 45 -4.1606 -0.00001 46 -4.0534 -0.00000 47 -3.9579 -0.00000 -------------------------------------------------------------------------------------------------------- soft 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 13.918 16.714 -0.000 0.001 0.000 0.001 -0.002 0.001 16.714 20.073 -0.000 0.001 0.000 0.001 -0.002 0.001 -0.000 -0.000 -7.348 0.002 -0.001 -10.190 0.003 -0.001 0.001 0.001 0.002 -7.353 -0.003 0.003 -10.198 -0.004 0.000 0.000 -0.001 -0.003 -7.341 -0.001 -0.004 -10.180 0.001 0.001 -10.190 0.003 -0.001 -13.485 0.005 -0.002 -0.002 -0.002 0.003 -10.198 -0.004 0.005 -13.497 -0.006 0.001 0.001 -0.001 -0.004 -10.180 -0.002 -0.006 -13.469 total augmentation occupancy for first ion, spin component: 1 2.793 -0.449 -0.096 0.227 -0.004 0.016 -0.030 0.001 -0.449 0.174 0.124 -0.301 0.004 -0.015 0.029 -0.001 -0.096 0.124 1.145 -0.060 0.037 -0.051 0.037 -0.020 0.227 -0.301 -0.060 1.170 -0.052 0.037 -0.086 0.011 -0.004 0.004 0.037 -0.052 1.208 -0.020 0.011 -0.049 0.016 -0.015 -0.051 0.037 -0.020 0.004 -0.004 0.002 -0.030 0.029 0.037 -0.086 0.011 -0.004 0.008 -0.001 0.001 -0.001 -0.020 0.011 -0.049 0.002 -0.001 0.003 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -263.42281 136.61096 -306.83278 7.75276 -66.77897 20.94501 Hartree 336.47514 676.04824 302.84667 4.80093 -52.54987 4.38334 E(xc) -195.47098 -195.67079 -195.59213 -0.11510 -0.53148 -0.04490 Local -712.72655 -1433.52656 -629.54680 -23.33703 113.14798 -26.00008 n-local 165.56178 173.20905 164.21855 3.36082 3.98817 2.55275 augment -33.17852 -34.58227 -32.68839 -0.58740 0.09840 -0.41879 Kinetic 669.61232 648.41235 666.98141 12.19094 13.08102 -0.58074 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -27.6803306 -24.0297363 -25.1441817 4.0659220 10.4552425 0.8365783 in kB -20.5318510 -17.8240272 -18.6506657 3.0158926 7.7551632 0.6205309 external PRESSURE = -19.0021813 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.126E+02 -.503E+01 0.146E+02 -.120E+02 0.841E+01 -.231E+02 0.257E-01 -.509E+01 0.128E+02 -.108E-02 -.258E-02 -.372E-02 0.170E+02 0.173E+02 -.251E+02 -.148E+02 -.199E+02 0.277E+02 -.319E+01 0.412E+01 -.371E+01 0.507E-02 -.269E-02 -.384E-02 -.555E+01 -.142E+02 0.919E+01 0.468E+01 0.153E+02 -.895E+01 0.170E+01 -.190E+01 -.555E+00 -.424E-02 0.472E-03 -.980E-03 -.233E+01 -.692E+01 -.233E+02 0.368E+01 0.685E+01 0.249E+02 -.228E+01 0.876E-01 -.264E+01 -.144E-02 0.360E-02 -.422E-02 -.259E+02 -.188E+01 0.225E+02 0.217E+02 -.110E+00 -.211E+02 0.555E+01 0.284E+01 -.238E+01 -.505E-02 0.158E-02 -.409E-02 -.232E+02 -.637E+01 -.164E+02 0.250E+02 0.721E+01 0.172E+02 -.278E+01 -.134E+01 -.118E+01 -.660E-03 0.122E-02 -.346E-03 -.297E+02 0.200E+01 -.369E+02 0.295E+02 -.315E+01 0.400E+02 -.585E+00 0.146E+01 -.464E+01 -.896E-02 -.316E-02 -.234E-02 0.397E+02 0.276E+02 0.180E+02 -.415E+02 -.306E+02 -.150E+02 -.250E+01 -.409E+01 -.863E+01 0.416E-02 0.154E-02 -.181E-02 0.224E+02 -.323E+02 0.228E+02 -.240E+02 0.332E+02 -.223E+02 0.243E+01 -.139E+01 -.810E+00 0.670E-02 -.162E-01 0.427E-02 -.147E+02 0.421E+02 0.125E+02 0.164E+02 -.473E+02 -.101E+02 -.235E+01 0.715E+01 -.312E+01 -.129E-02 0.123E-02 0.400E-03 0.921E-01 -.692E+01 0.185E+02 0.100E+01 0.393E+01 -.182E+02 -.761E+00 0.161E+01 0.316E+00 0.264E-02 -.114E-01 0.631E-02 -.267E+01 -.949E+00 0.189E+01 0.263E+01 0.927E+00 -.183E+01 -.171E-02 0.151E-01 -.109E-01 -.719E-03 -.448E-03 0.927E-03 -.124E+02 -.454E+01 0.128E+02 0.118E+02 0.408E+01 -.121E+02 -.936E+00 -.633E+00 0.788E+00 -.869E-03 0.127E-02 -.460E-03 0.936E+01 -.267E+01 -.874E+01 -.954E+01 0.201E+01 0.833E+01 -.804E-02 -.431E-01 -.118E+00 0.119E-02 -.179E-03 0.262E-03 -.204E+01 -.353E+00 -.253E+00 0.194E+01 0.310E+00 0.577E+00 -.241E-01 0.273E-01 0.894E-01 -.541E-03 -.827E-03 0.901E-03 -.109E+02 -.790E+00 0.397E+01 0.105E+02 0.877E+00 -.398E+01 -.120E+00 0.102E+00 0.168E-01 -.284E-02 -.204E-02 0.773E-03 -.487E+01 0.321E+00 -.345E+01 0.512E+01 -.231E+00 0.345E+01 0.270E-01 -.228E-01 0.288E-01 -.157E-02 0.190E-03 -.171E-02 0.348E+01 0.198E+01 -.395E+01 -.327E+01 -.163E+01 0.381E+01 0.893E-02 0.700E-01 -.106E-01 0.122E-02 -.327E-03 -.154E-03 0.471E+01 -.335E+00 0.430E+01 -.432E+01 0.417E+00 -.372E+01 0.569E-01 -.808E-01 0.176E+00 0.253E-02 0.277E-02 -.258E-02 -.234E+01 -.168E+02 -.130E+02 0.858E+01 0.279E+02 0.200E+02 -.208E+01 -.381E+01 -.261E+01 0.118E-02 0.225E-03 -.923E-03 -.164E+00 -.479E+01 0.194E+01 0.141E+00 0.427E+01 -.223E+01 0.770E-01 -.158E+00 0.305E-01 -.465E-03 0.733E-03 -.488E-03 0.269E+01 -.166E+01 0.125E+02 -.275E+01 0.147E+01 -.117E+02 0.190E-01 -.584E-01 0.332E+00 0.950E-03 0.994E-03 -.199E-03 0.979E+01 0.125E+02 -.224E+02 -.910E+01 -.110E+02 0.202E+02 0.382E+00 0.633E+00 -.759E+00 0.824E-04 -.643E-03 -.887E-03 0.864E+01 -.280E+01 -.705E+01 -.806E+01 0.280E+01 0.705E+01 0.990E-01 -.788E-01 0.871E-03 0.999E-03 0.581E-03 -.463E-03 0.156E+02 -.425E+01 0.722E+01 -.148E+02 0.328E+01 -.583E+01 0.186E+00 -.190E+00 0.254E+00 0.198E-02 -.149E-02 0.418E-04 -.363E+01 -.224E+01 -.620E+00 0.330E+01 0.425E+00 0.711E+00 -.116E+00 -.327E+00 0.242E-01 -.445E-04 -.118E-02 -.849E-03 -.256E+01 0.488E+01 -.206E+01 0.274E+01 -.325E+01 0.207E+01 0.646E-01 0.371E+00 0.125E-01 -.235E-03 -.710E-03 -.103E-02 0.482E+01 0.205E+01 0.864E+01 -.495E+01 -.161E+01 -.843E+01 0.104E-01 0.468E-01 0.600E-01 0.111E-02 0.252E-03 -.192E-03 -.682E+00 0.556E+01 0.781E+01 0.475E+00 -.489E+01 -.738E+01 -.366E-01 0.535E-01 0.385E-01 -.397E-03 0.116E-02 0.571E-03 ----------------------------------------------------------------------------------------------- 0.712E+01 0.633E+00 0.162E+02 -.387E-13 0.000E+00 0.142E-13 -.712E+01 -.613E+00 -.162E+02 -.599E-03 -.261E-01 -.168E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.06586 11.80395 7.70623 0.633536 -1.724431 4.327901 14.50162 7.81955 9.32948 -1.074375 1.511567 -1.111018 7.50200 4.61134 5.22246 0.830495 -0.821792 -0.309468 0.96984 3.93182 9.45140 -0.931532 0.028562 -1.019762 3.71905 0.76817 5.89748 1.342576 0.853414 -0.955216 6.44722 1.49338 10.05589 -1.024958 -0.496958 -0.379588 3.12377 11.98623 9.76507 -0.742946 0.308860 -1.548648 12.01703 1.37297 7.02383 -4.323996 -7.037444 -5.641773 0.51752 9.08214 3.94918 0.847942 -0.455814 -0.221781 1.46880 6.08680 4.61512 -0.662291 1.998134 -0.763840 1.13108 7.56040 3.82699 0.337124 -1.388115 0.635821 7.47099 7.93498 2.02668 -0.041725 -0.006778 0.044406 5.07167 1.65187 4.77605 -1.592934 -1.096189 1.488470 12.54392 10.78245 9.76695 -0.185506 -0.703647 -0.535597 1.63143 9.68980 0.68639 -0.124950 -0.016338 0.413855 4.03264 8.95823 4.05947 -0.560158 0.187350 0.013687 4.40660 6.63488 8.86098 0.274303 0.067793 0.023234 10.03975 9.12308 10.01085 0.215028 0.415807 -0.143931 14.62305 3.96898 6.38295 0.452017 0.004619 0.758667 12.52974 2.29491 7.63732 4.167672 7.353526 4.389893 10.31371 3.71853 5.52295 0.053081 -0.676877 -0.262048 11.81048 2.17628 4.43142 -0.035074 -0.250585 1.192695 0.53906 10.84455 9.02874 1.071840 2.114052 -2.939530 12.36144 4.20255 9.35438 0.672702 -0.080641 0.008187 13.39360 9.32192 8.26405 0.961352 -1.162301 1.645564 7.50322 9.72809 8.87339 -0.447963 -2.146434 0.114016 6.92385 7.87703 8.84447 0.250604 2.008194 0.028558 13.02941 11.91752 4.14021 -0.118414 0.488514 0.274130 8.79126 2.14597 3.76657 -0.243451 0.723952 0.473118 ----------------------------------------------------------------------------------- total drift: -0.002815 -0.006606 -0.006982 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -39.7292016074 eV energy without entropy= -39.4949198465 energy(sigma->0) = -39.65110769 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.2 % volume of typ 2: 1.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.123 1.594 0.001 2.718 2 1.137 1.566 0.000 2.703 3 1.140 1.561 0.000 2.701 4 0.960 0.423 0.000 1.384 5 0.947 0.447 0.011 1.404 6 0.946 0.470 0.001 1.417 7 0.942 0.446 0.003 1.391 8 0.924 0.674 0.063 1.660 9 0.934 0.492 0.016 1.442 10 1.324 2.528 0.000 3.852 11 0.120 0.001 0.000 0.121 12 0.098 0.000 0.000 0.098 13 0.116 0.000 0.000 0.116 14 0.094 0.000 0.000 0.094 15 0.100 0.000 0.000 0.100 16 0.098 0.000 0.000 0.098 17 0.099 0.000 0.000 0.099 18 0.094 0.000 0.000 0.094 19 0.096 0.000 0.000 0.096 20 0.195 0.001 0.000 0.196 21 0.091 0.000 0.000 0.091 22 0.092 0.000 0.000 0.092 23 0.094 0.000 0.000 0.094 24 0.099 0.000 0.000 0.099 25 0.088 0.000 0.000 0.088 26 0.093 0.000 0.000 0.093 27 0.089 0.000 0.000 0.089 28 0.098 0.000 0.000 0.098 29 0.093 0.000 0.000 0.093 -------------------------------------------------- tot 12.32 10.20 0.10 22.62 total amount of memory used by VASP MPI-rank0 411350. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3183. kBytes fftplans : 79712. kBytes grid : 179635. kBytes one-center: 89. kBytes wavefun : 118731. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 40.096 User time (sec): 38.297 System time (sec): 1.799 Elapsed time (sec): 40.205 Maximum memory used (kb): 1239380. Average memory used (kb): N/A Minor page faults: 216743 Major page faults: 0 Voluntary context switches: 512