vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 20:32:29 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 = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 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 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 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 = 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 = 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 = 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 O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (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 H 15Jun2001 : energy of atom 3 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 0.472 0.214 0.497- 6 1.64 5 1.64 2 0.565 0.449 0.398- 8 1.64 6 1.64 3 0.326 0.357 0.675- 7 1.61 5 1.64 4 0.360 0.587 0.546- 7 1.61 8 1.86 5 0.337 0.217 0.590- 9 1.48 10 1.49 1 1.64 3 1.64 6 0.604 0.296 0.445- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.292 0.515 0.673- 13 1.47 14 1.48 4 1.61 3 1.61 8 0.512 0.598 0.440- 16 1.44 17 1.46 2 1.64 4 1.86 9 0.344 0.106 0.688- 5 1.48 10 0.219 0.204 0.500- 5 1.49 11 0.657 0.225 0.326- 6 1.48 12 0.704 0.304 0.555- 6 1.49 13 0.146 0.532 0.659- 7 1.47 14 0.346 0.573 0.797- 7 1.48 15 0.322 0.901 0.406- 16 0.495 0.675 0.320- 8 1.44 17 0.607 0.663 0.530- 8 1.46 18 0.301 0.859 0.485- LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) 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 cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 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 cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 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 : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.472044290 0.214493660 0.497088160 0.565082920 0.448796310 0.398245390 0.326075630 0.356739210 0.674771080 0.359975940 0.587036590 0.546041600 0.336551450 0.216617720 0.589806790 0.604389590 0.296351330 0.444808220 0.291761420 0.514500040 0.672857420 0.512350710 0.597717530 0.440476280 0.344239000 0.105618920 0.687558440 0.218776510 0.203838060 0.500152030 0.657401430 0.225139730 0.326358400 0.704154060 0.303578310 0.554891600 0.146079190 0.532090830 0.659350280 0.346166480 0.572665140 0.797405070 0.321766250 0.900526480 0.406088980 0.495089530 0.674695780 0.320318540 0.607445600 0.662918110 0.530311390 0.300736130 0.859194210 0.484528330 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 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 Length of vectors 0.050000000 0.050000000 0.050000000 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 8 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 0.500000 0.000000 1.000000 0.000000 0.500000 0.500000 1.000000 0.500000 0.000000 0.500000 1.000000 0.500000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.050000 0.000000 0.000000 1.000000 0.000000 0.050000 0.000000 1.000000 0.000000 0.000000 0.050000 1.000000 0.050000 0.050000 0.000000 1.000000 0.000000 0.050000 0.050000 1.000000 0.050000 0.000000 0.050000 1.000000 0.050000 0.050000 0.050000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 35 number of dos NEDOS = 301 number of ions NIONS = 18 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 125000 max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378 dimension x,y,z NGX = 50 NGY = 50 NGZ = 50 dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100 support grid NGXF= 100 NGYF= 100 NGZF= 100 ions per type = 4 4 10 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.62, 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. 16.31 16.31 16.31*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 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 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= -0.229E-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 = 16.00 28.09 1.00 Ionic Valenz ZVAL = 6.00 4.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.73 1.11 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 50.0000 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 = 0.71E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 55.56 374.91 Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744 Thomas-Fermi vector in A = 1.655972 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 10 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 : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.05000000 0.00000000 0.00000000 0.125 0.00000000 0.05000000 0.00000000 0.125 0.00000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.00000000 0.125 0.00000000 0.05000000 0.05000000 0.125 0.05000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.05000000 0.125 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.50000000 0.00000000 0.00000000 0.125 0.00000000 0.50000000 0.00000000 0.125 0.00000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.00000000 0.125 0.00000000 0.50000000 0.50000000 0.125 0.50000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.50000000 0.125 position of ions in fractional coordinates (direct lattice) 0.47204429 0.21449366 0.49708816 0.56508292 0.44879631 0.39824539 0.32607563 0.35673921 0.67477108 0.35997594 0.58703659 0.54604160 0.33655145 0.21661772 0.58980679 0.60438959 0.29635133 0.44480822 0.29176142 0.51450004 0.67285742 0.51235071 0.59771753 0.44047628 0.34423900 0.10561892 0.68755844 0.21877651 0.20383806 0.50015203 0.65740143 0.22513973 0.32635840 0.70415406 0.30357831 0.55489160 0.14607919 0.53209083 0.65935028 0.34616648 0.57266514 0.79740507 0.32176625 0.90052648 0.40608898 0.49508953 0.67469578 0.32031854 0.60744560 0.66291811 0.53031139 0.30073613 0.85919421 0.48452833 position of ions in cartesian coordinates (Angst): 4.72044290 2.14493660 4.97088160 5.65082920 4.48796310 3.98245390 3.26075630 3.56739210 6.74771080 3.59975940 5.87036590 5.46041600 3.36551450 2.16617720 5.89806790 6.04389590 2.96351330 4.44808220 2.91761420 5.14500040 6.72857420 5.12350710 5.97717530 4.40476280 3.44239000 1.05618920 6.87558440 2.18776510 2.03838060 5.00152030 6.57401430 2.25139730 3.26358400 7.04154060 3.03578310 5.54891600 1.46079190 5.32090830 6.59350280 3.46166480 5.72665140 7.97405070 3.21766250 9.00526480 4.06088980 4.95089530 6.74695780 3.20318540 6.07445600 6.62918110 5.30311390 3.00736130 8.59194210 4.84528330 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 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 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 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 218261. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1511. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1337 Maximum index for augmentation-charges 4069 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3712114E+03 (-0.1425750E+04) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1034.22519266 -Hartree energ DENC = -2830.33694132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.77488735 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01630878 eigenvalues EBANDS = -265.19283755 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 371.21142790 eV energy without entropy = 371.19511912 energy(sigma->0) = 371.20599164 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 880 total energy-change (2. order) :-0.3682535E+03 (-0.3554932E+03) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1034.22519266 -Hartree energ DENC = -2830.33694132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.77488735 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00537318 eigenvalues EBANDS = -633.43544814 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.95788171 eV energy without entropy = 2.95250854 energy(sigma->0) = 2.95609065 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.9871960E+02 (-0.9835853E+02) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1034.22519266 -Hartree energ DENC = -2830.33694132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.77488735 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01510322 eigenvalues EBANDS = -732.16477325 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.76171335 eV energy without entropy = -95.77681657 energy(sigma->0) = -95.76674776 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4567679E+01 (-0.4555837E+01) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1034.22519266 -Hartree energ DENC = -2830.33694132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.77488735 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01952617 eigenvalues EBANDS = -736.73687534 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.32939250 eV energy without entropy = -100.34891866 energy(sigma->0) = -100.33590122 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9174069E-01 (-0.9170178E-01) number of electron 49.9999865 magnetization augmentation part 2.6862069 magnetization Broyden mixing: rms(total) = 0.22540E+01 rms(broyden)= 0.22531E+01 rms(prec ) = 0.27614E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1034.22519266 -Hartree energ DENC = -2830.33694132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.77488735 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01922185 eigenvalues EBANDS = -736.82831171 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.42113319 eV energy without entropy = -100.44035504 energy(sigma->0) = -100.42754047 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) : 0.8630422E+01 (-0.3127681E+01) number of electron 49.9999885 magnetization augmentation part 2.1063467 magnetization Broyden mixing: rms(total) = 0.11807E+01 rms(broyden)= 0.11803E+01 rms(prec ) = 0.13129E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1673 1.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1034.22519266 -Hartree energ DENC = -2932.54690950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.56060879 PAW double counting = 3137.76647053 -3076.15158457 entropy T*S EENTRO = 0.01282495 eigenvalues EBANDS = -631.29246549 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.79071143 eV energy without entropy = -91.80353638 energy(sigma->0) = -91.79498641 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8428312E+00 (-0.1601999E+00) number of electron 49.9999886 magnetization augmentation part 2.0297223 magnetization Broyden mixing: rms(total) = 0.48322E+00 rms(broyden)= 0.48316E+00 rms(prec ) = 0.58820E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2743 1.0913 1.4572 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1034.22519266 -Hartree energ DENC = -2957.17501849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.58859140 PAW double counting = 4786.71862421 -4725.20208947 entropy T*S EENTRO = 0.01294585 eigenvalues EBANDS = -607.75127758 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.94788023 eV energy without entropy = -90.96082608 energy(sigma->0) = -90.95219551 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3770691E+00 (-0.5741427E-01) number of electron 49.9999887 magnetization augmentation part 2.0485456 magnetization Broyden mixing: rms(total) = 0.16351E+00 rms(broyden)= 0.16349E+00 rms(prec ) = 0.22438E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4636 2.1816 1.1045 1.1045 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1034.22519266 -Hartree energ DENC = -2973.58936188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.91435442 PAW double counting = 5576.79387381 -5515.29744129 entropy T*S EENTRO = 0.01244998 eigenvalues EBANDS = -592.26503001 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.57081110 eV energy without entropy = -90.58326109 energy(sigma->0) = -90.57496110 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.8501647E-01 (-0.1289701E-01) number of electron 49.9999887 magnetization augmentation part 2.0467020 magnetization Broyden mixing: rms(total) = 0.44574E-01 rms(broyden)= 0.44554E-01 rms(prec ) = 0.88258E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4859 2.3571 1.0566 1.0566 1.4732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1034.22519266 -Hartree energ DENC = -2989.52759696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.90159942 PAW double counting = 5867.95582493 -5806.51922735 entropy T*S EENTRO = 0.01201332 eigenvalues EBANDS = -577.16875184 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48579463 eV energy without entropy = -90.49780795 energy(sigma->0) = -90.48979907 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 776 total energy-change (2. order) : 0.9470331E-02 (-0.2478620E-02) number of electron 49.9999887 magnetization augmentation part 2.0417197 magnetization Broyden mixing: rms(total) = 0.26284E-01 rms(broyden)= 0.26277E-01 rms(prec ) = 0.56111E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5966 2.3852 2.3852 0.9521 1.1303 1.1303 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1034.22519266 -Hartree energ DENC = -2996.77516825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.18236124 PAW double counting = 5881.78355220 -5820.35096799 entropy T*S EENTRO = 0.01203646 eigenvalues EBANDS = -570.18848183 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47632430 eV energy without entropy = -90.48836076 energy(sigma->0) = -90.48033645 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 602 total energy-change (2. order) :-0.3115777E-02 (-0.9325504E-03) number of electron 49.9999887 magnetization augmentation part 2.0457809 magnetization Broyden mixing: rms(total) = 0.15498E-01 rms(broyden)= 0.15490E-01 rms(prec ) = 0.33439E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5196 2.5657 2.2239 1.0597 1.0597 1.1043 1.1043 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1034.22519266 -Hartree energ DENC = -3000.50984571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.21272329 PAW double counting = 5825.17179523 -5763.70718934 entropy T*S EENTRO = 0.01209025 eigenvalues EBANDS = -566.51935765 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47944008 eV energy without entropy = -90.49153033 energy(sigma->0) = -90.48347016 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.2205973E-02 (-0.3435640E-03) number of electron 49.9999887 magnetization augmentation part 2.0424475 magnetization Broyden mixing: rms(total) = 0.95147E-02 rms(broyden)= 0.95097E-02 rms(prec ) = 0.22985E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5869 2.8691 2.6024 1.2922 1.2922 0.9728 1.0400 1.0400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1034.22519266 -Hartree energ DENC = -3002.78114760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28996581 PAW double counting = 5840.27596840 -5778.81351263 entropy T*S EENTRO = 0.01196735 eigenvalues EBANDS = -564.32523124 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48164605 eV energy without entropy = -90.49361340 energy(sigma->0) = -90.48563517 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 617 total energy-change (2. order) :-0.4194076E-02 (-0.2493509E-03) number of electron 49.9999887 magnetization augmentation part 2.0453763 magnetization Broyden mixing: rms(total) = 0.89506E-02 rms(broyden)= 0.89476E-02 rms(prec ) = 0.15057E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6891 3.6385 2.5596 2.1179 0.9169 1.0933 1.0933 1.0466 1.0466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1034.22519266 -Hartree energ DENC = -3004.24440360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.27456975 PAW double counting = 5816.36970672 -5754.89007024 entropy T*S EENTRO = 0.01193985 eigenvalues EBANDS = -562.86792645 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48584013 eV energy without entropy = -90.49777997 energy(sigma->0) = -90.48982008 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.2791383E-02 (-0.8214354E-04) number of electron 49.9999887 magnetization augmentation part 2.0437684 magnetization Broyden mixing: rms(total) = 0.32308E-02 rms(broyden)= 0.32290E-02 rms(prec ) = 0.71665E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8168 4.9891 2.5749 2.2106 1.3172 0.9132 1.1080 1.1080 1.0651 1.0651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1034.22519266 -Hartree energ DENC = -3005.56328906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31131425 PAW double counting = 5827.91781462 -5766.44208797 entropy T*S EENTRO = 0.01195624 eigenvalues EBANDS = -561.58468345 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48863151 eV energy without entropy = -90.50058775 energy(sigma->0) = -90.49261692 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.2992805E-02 (-0.5162994E-04) number of electron 49.9999887 magnetization augmentation part 2.0429815 magnetization Broyden mixing: rms(total) = 0.34561E-02 rms(broyden)= 0.34544E-02 rms(prec ) = 0.52432E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8840 5.7326 2.5852 2.5852 1.6279 1.1114 1.1114 0.9735 1.0516 1.0305 1.0305 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1034.22519266 -Hartree energ DENC = -3005.98707726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31236230 PAW double counting = 5830.07445978 -5768.60100779 entropy T*S EENTRO = 0.01197485 eigenvalues EBANDS = -561.16268005 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.49162432 eV energy without entropy = -90.50359917 energy(sigma->0) = -90.49561593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 792 total energy-change (2. order) :-0.1522393E-02 (-0.2415220E-04) number of electron 49.9999887 magnetization augmentation part 2.0434793 magnetization Broyden mixing: rms(total) = 0.17117E-02 rms(broyden)= 0.17107E-02 rms(prec ) = 0.27329E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9073 6.4077 2.7896 2.6413 1.8649 1.1233 1.1233 1.0388 1.0388 1.0419 1.0419 0.8685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1034.22519266 -Hartree energ DENC = -3006.00561811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30750175 PAW double counting = 5829.92177912 -5768.44779069 entropy T*S EENTRO = 0.01195423 eigenvalues EBANDS = -561.14131686 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.49314671 eV energy without entropy = -90.50510094 energy(sigma->0) = -90.49713145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.5826179E-03 (-0.8815798E-05) number of electron 49.9999887 magnetization augmentation part 2.0437613 magnetization Broyden mixing: rms(total) = 0.18022E-02 rms(broyden)= 0.18017E-02 rms(prec ) = 0.24518E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9390 7.0062 3.2825 2.4620 2.1798 1.3179 1.0225 1.0225 1.0909 1.0909 0.9060 0.9437 0.9437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1034.22519266 -Hartree energ DENC = -3005.92396097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30101707 PAW double counting = 5828.22191669 -5766.74739034 entropy T*S EENTRO = 0.01195481 eigenvalues EBANDS = -561.21761043 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.49372933 eV energy without entropy = -90.50568413 energy(sigma->0) = -90.49771426 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.2771395E-03 (-0.5333634E-05) number of electron 49.9999887 magnetization augmentation part 2.0438305 magnetization Broyden mixing: rms(total) = 0.96961E-03 rms(broyden)= 0.96894E-03 rms(prec ) = 0.13063E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9255 7.1849 3.5428 2.4192 2.2337 1.4582 1.1323 1.1323 0.9454 0.9454 1.0420 1.0420 0.9769 0.9769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1034.22519266 -Hartree energ DENC = -3005.89599704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29872203 PAW double counting = 5827.99027121 -5766.51561387 entropy T*S EENTRO = 0.01196620 eigenvalues EBANDS = -561.24369886 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.49400647 eV energy without entropy = -90.50597266 energy(sigma->0) = -90.49799520 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.1366742E-03 (-0.3014314E-05) number of electron 49.9999887 magnetization augmentation part 2.0435507 magnetization Broyden mixing: rms(total) = 0.56064E-03 rms(broyden)= 0.55981E-03 rms(prec ) = 0.77573E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9461 7.2569 4.0449 2.4821 2.4821 1.8275 0.9365 0.9778 0.9778 1.0629 1.0629 1.0785 1.0785 0.9885 0.9885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1034.22519266 -Hartree energ DENC = -3005.91925959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30040098 PAW double counting = 5828.78346761 -5767.30910327 entropy T*S EENTRO = 0.01197128 eigenvalues EBANDS = -561.22196401 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.49414314 eV energy without entropy = -90.50611442 energy(sigma->0) = -90.49813357 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 437 total energy-change (2. order) :-0.7268295E-04 (-0.7106034E-06) number of electron 49.9999887 magnetization augmentation part 2.0435605 magnetization Broyden mixing: rms(total) = 0.26828E-03 rms(broyden)= 0.26821E-03 rms(prec ) = 0.37593E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9911 7.6682 4.5724 2.6479 2.5935 1.9977 1.2734 0.9388 0.9644 0.9644 1.0575 1.0575 1.0906 1.0906 0.9748 0.9748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1034.22519266 -Hartree energ DENC = -3005.91048570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30020911 PAW double counting = 5828.63265488 -5767.15802810 entropy T*S EENTRO = 0.01196797 eigenvalues EBANDS = -561.23087783 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.49421582 eV energy without entropy = -90.50618379 energy(sigma->0) = -90.49820514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 453 total energy-change (2. order) :-0.2977633E-04 (-0.5682948E-06) number of electron 49.9999887 magnetization augmentation part 2.0435761 magnetization Broyden mixing: rms(total) = 0.16826E-03 rms(broyden)= 0.16803E-03 rms(prec ) = 0.22747E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9908 7.8858 4.7538 2.8462 2.4954 2.0191 1.8002 1.0064 1.0064 1.0689 1.0689 1.0684 1.0684 0.9873 0.9873 0.8950 0.8950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1034.22519266 -Hartree energ DENC = -3005.90567613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30016560 PAW double counting = 5828.49188313 -5767.01723991 entropy T*S EENTRO = 0.01196644 eigenvalues EBANDS = -561.23568859 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.49424560 eV energy without entropy = -90.50621204 energy(sigma->0) = -90.49823441 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 445 total energy-change (2. order) :-0.1016792E-04 (-0.1378932E-06) number of electron 49.9999887 magnetization augmentation part 2.0435873 magnetization Broyden mixing: rms(total) = 0.59831E-04 rms(broyden)= 0.59789E-04 rms(prec ) = 0.87778E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0135 7.9359 5.0070 3.0191 2.4095 2.4095 2.0227 1.0042 1.0042 1.0836 1.0836 1.2146 1.0696 1.0696 1.0744 0.9206 0.9509 0.9509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1034.22519266 -Hartree energ DENC = -3005.90965451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30034782 PAW double counting = 5828.39418017 -5766.91962590 entropy T*S EENTRO = 0.01196791 eigenvalues EBANDS = -561.23181510 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.49425577 eV energy without entropy = -90.50622367 energy(sigma->0) = -90.49824507 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 447 total energy-change (2. order) :-0.2986743E-05 (-0.1147914E-06) number of electron 49.9999887 magnetization augmentation part 2.0435873 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1034.22519266 -Hartree energ DENC = -3005.91183020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30039991 PAW double counting = 5828.34430744 -5766.86980583 entropy T*S EENTRO = 0.01196895 eigenvalues EBANDS = -561.22964287 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.49425875 eV energy without entropy = -90.50622770 energy(sigma->0) = -90.49824840 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7215 0.9892 0.5201 (the norm of the test charge is 1.0000) 1 -79.7132 2 -80.0352 3 -79.5922 4 -79.1058 5 -93.0688 6 -93.2459 7 -92.6510 8 -93.6262 9 -39.6231 10 -39.6074 11 -39.7957 12 -39.7365 13 -39.4149 14 -39.3629 15 -39.7929 16 -40.5108 17 -39.9915 18 -39.8162 E-fermi : -5.5056 XC(G=0): -2.6163 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3278 2.00000 2 -23.9182 2.00000 3 -23.5316 2.00000 4 -22.6951 2.00000 5 -14.2748 2.00000 6 -13.2026 2.00000 7 -12.7039 2.00000 8 -10.8688 2.00000 9 -10.3705 2.00000 10 -9.6007 2.00000 11 -9.2915 2.00000 12 -9.2597 2.00000 13 -9.0348 2.00000 14 -8.6118 2.00000 15 -8.5325 2.00000 16 -8.4374 2.00000 17 -8.1393 2.00000 18 -7.5966 2.00000 19 -7.5263 2.00000 20 -7.0793 2.00000 21 -7.0333 2.00000 22 -6.5552 2.00000 23 -6.2934 2.00000 24 -6.0451 2.00092 25 -5.6710 1.99325 26 0.0543 0.00000 27 0.1784 0.00000 28 0.4370 0.00000 29 0.5072 0.00000 30 0.8235 0.00000 31 1.0927 0.00000 32 1.3407 0.00000 33 1.4340 0.00000 34 1.5380 0.00000 35 1.7366 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3282 2.00000 2 -23.9187 2.00000 3 -23.5321 2.00000 4 -22.6956 2.00000 5 -14.2751 2.00000 6 -13.2028 2.00000 7 -12.7044 2.00000 8 -10.8694 2.00000 9 -10.3689 2.00000 10 -9.6027 2.00000 11 -9.2929 2.00000 12 -9.2590 2.00000 13 -9.0354 2.00000 14 -8.6128 2.00000 15 -8.5322 2.00000 16 -8.4378 2.00000 17 -8.1398 2.00000 18 -7.5976 2.00000 19 -7.5274 2.00000 20 -7.0800 2.00000 21 -7.0349 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-.933E+01 0.477E+01 0.201E+02 0.753E-03 -.533E-03 0.215E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.72044 2.14494 4.97088 0.128157 0.058310 -0.090617 5.65083 4.48796 3.98245 -0.244973 0.296715 -0.071627 3.26076 3.56739 6.74771 0.213303 -1.157811 0.098177 3.59976 5.87037 5.46042 2.862177 0.686299 -2.932777 3.36551 2.16618 5.89807 -0.075756 0.056167 0.100972 6.04390 2.96351 4.44808 -0.076109 -0.316164 0.149986 2.91761 5.14500 6.72857 -0.078746 0.584328 0.170253 5.12351 5.97718 4.40476 -2.234474 -0.846141 2.714741 3.44239 1.05619 6.87558 0.019414 -0.068552 0.028716 2.18777 2.03838 5.00152 -0.042226 -0.019192 -0.048101 6.57401 2.25140 3.26358 0.021319 0.000652 -0.062335 7.04154 3.03578 5.54892 0.038640 0.029718 0.025483 1.46079 5.32091 6.59350 -0.319844 0.067453 0.075055 3.46166 5.72665 7.97405 -0.021487 0.058238 0.258957 3.21766 9.00526 4.06089 -0.784045 -1.485844 2.905331 4.95090 6.74696 3.20319 -0.540280 0.366816 -0.665716 6.07446 6.62918 5.30311 0.352010 0.174934 0.259858 3.00736 8.59194 4.84528 0.782922 1.514075 -2.916358 ----------------------------------------------------------------------------------- total drift: -0.013154 -0.016560 0.008542 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.4942587533 eV energy without entropy= -90.5062276995 energy(sigma->0) = -90.49824840 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.235 2.977 0.005 4.217 2 1.236 2.977 0.005 4.217 3 1.236 2.989 0.005 4.230 4 1.237 2.919 0.004 4.160 5 0.673 0.959 0.308 1.940 6 0.672 0.959 0.308 1.939 7 0.678 0.990 0.341 2.009 8 0.677 0.908 0.249 1.833 9 0.153 0.001 0.000 0.154 10 0.153 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.155 0.001 0.000 0.155 14 0.154 0.001 0.000 0.155 15 0.133 0.001 0.000 0.133 16 0.156 0.001 0.000 0.157 17 0.155 0.001 0.000 0.156 18 0.131 0.001 0.000 0.132 -------------------------------------------------- tot 9.14 15.68 1.22 26.05 total amount of memory used by VASP MPI-rank0 218261. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1511. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 162.310 User time (sec): 161.438 System time (sec): 0.872 Elapsed time (sec): 162.460 Maximum memory used (kb): 888108. Average memory used (kb): N/A Minor page faults: 175858 Major page faults: 0 Voluntary context switches: 2223