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 22:56:46 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 0.215 0.487- 6 1.65 5 1.65 2 0.556 0.459 0.401- 8 1.64 6 1.65 3 0.332 0.355 0.674- 7 1.65 5 1.65 4 0.365 0.588 0.544- 7 1.64 8 1.65 5 0.334 0.221 0.578- 9 1.49 10 1.50 1 1.65 3 1.65 6 0.601 0.306 0.444- 11 1.48 12 1.50 2 1.65 1 1.65 7 0.298 0.516 0.674- 14 1.49 13 1.49 4 1.64 3 1.65 8 0.503 0.605 0.454- 16 1.48 17 1.49 2 1.64 4 1.65 9 0.333 0.104 0.669- 5 1.49 10 0.216 0.224 0.486- 5 1.50 11 0.662 0.242 0.325- 6 1.48 12 0.698 0.320 0.557- 6 1.50 13 0.150 0.537 0.667- 7 1.49 14 0.353 0.574 0.800- 7 1.49 15 0.333 0.835 0.415- 18 0.77 16 0.478 0.682 0.330- 8 1.48 17 0.605 0.671 0.540- 8 1.49 18 0.320 0.819 0.488- 15 0.77 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) 0.471702300 0.214753830 0.487179460 0.555555890 0.458589830 0.401149740 0.332413360 0.355248280 0.673957500 0.365424530 0.588422410 0.543520110 0.333912350 0.220902470 0.577839000 0.601401790 0.306329860 0.443611530 0.297515640 0.516412360 0.674123650 0.503372850 0.604810050 0.453719250 0.333173460 0.103575660 0.668918990 0.215989520 0.223663160 0.485737160 0.662273490 0.241766820 0.324564150 0.697694630 0.319546350 0.557205000 0.149789040 0.537257730 0.666967890 0.353496150 0.573996470 0.799929440 0.333210910 0.834798260 0.414511290 0.477868870 0.681919560 0.330206820 0.605208440 0.671234110 0.539590410 0.320082900 0.819290760 0.488326590 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) 0.47170230 0.21475383 0.48717946 0.55555589 0.45858983 0.40114974 0.33241336 0.35524828 0.67395750 0.36542453 0.58842241 0.54352011 0.33391235 0.22090247 0.57783900 0.60140179 0.30632986 0.44361153 0.29751564 0.51641236 0.67412365 0.50337285 0.60481005 0.45371925 0.33317346 0.10357566 0.66891899 0.21598952 0.22366316 0.48573716 0.66227349 0.24176682 0.32456415 0.69769463 0.31954635 0.55720500 0.14978904 0.53725773 0.66696789 0.35349615 0.57399647 0.79992944 0.33321091 0.83479826 0.41451129 0.47786887 0.68191956 0.33020682 0.60520844 0.67123411 0.53959041 0.32008290 0.81929076 0.48832659 position of ions in cartesian coordinates (Angst): 4.71702300 2.14753830 4.87179460 5.55555890 4.58589830 4.01149740 3.32413360 3.55248280 6.73957500 3.65424530 5.88422410 5.43520110 3.33912350 2.20902470 5.77839000 6.01401790 3.06329860 4.43611530 2.97515640 5.16412360 6.74123650 5.03372850 6.04810050 4.53719250 3.33173460 1.03575660 6.68918990 2.15989520 2.23663160 4.85737160 6.62273490 2.41766820 3.24564150 6.97694630 3.19546350 5.57205000 1.49789040 5.37257730 6.66967890 3.53496150 5.73996470 7.99929440 3.33210910 8.34798260 4.14511290 4.77868870 6.81919560 3.30206820 6.05208440 6.71234110 5.39590410 3.20082900 8.19290760 4.88326590 -------------------------------------------------------------------------------------------------------- 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 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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 1345 Maximum index for augmentation-charges 4065 (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) : 0.3752350E+03 (-0.1427350E+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 = 1093.66207884 -Hartree energ DENC = -2885.99007592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.15973120 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00630734 eigenvalues EBANDS = -265.32781426 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 375.23504520 eV energy without entropy = 375.22873786 energy(sigma->0) = 375.23294275 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3714794E+03 (-0.3578374E+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 = 1093.66207884 -Hartree energ DENC = -2885.99007592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.15973120 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00529518 eigenvalues EBANDS = -636.80619265 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.75565465 eV energy without entropy = 3.75035947 energy(sigma->0) = 3.75388959 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1002921E+03 (-0.9995964E+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 = 1093.66207884 -Hartree energ DENC = -2885.99007592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.15973120 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01542122 eigenvalues EBANDS = -737.10845781 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.53648447 eV energy without entropy = -96.55190570 energy(sigma->0) = -96.54162488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.4462258E+01 (-0.4452249E+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 = 1093.66207884 -Hartree energ DENC = -2885.99007592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.15973120 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02102006 eigenvalues EBANDS = -741.57631473 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.99874255 eV energy without entropy = -101.01976262 energy(sigma->0) = -101.00574924 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8906501E-01 (-0.8902464E-01) number of electron 49.9999898 magnetization augmentation part 2.6921375 magnetization Broyden mixing: rms(total) = 0.22566E+01 rms(broyden)= 0.22557E+01 rms(prec ) = 0.27585E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.66207884 -Hartree energ DENC = -2885.99007592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.15973120 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02062406 eigenvalues EBANDS = -741.66498375 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.08780757 eV energy without entropy = -101.10843163 energy(sigma->0) = -101.09468226 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.8561808E+01 (-0.3078045E+01) number of electron 49.9999914 magnetization augmentation part 2.1230473 magnetization Broyden mixing: rms(total) = 0.11815E+01 rms(broyden)= 0.11811E+01 rms(prec ) = 0.13133E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1872 1.1872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.66207884 -Hartree energ DENC = -2987.39685722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.93114187 PAW double counting = 3143.35831909 -3081.73249740 entropy T*S EENTRO = 0.01878951 eigenvalues EBANDS = -637.00212515 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.52599926 eV energy without entropy = -92.54478877 energy(sigma->0) = -92.53226243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8478237E+00 (-0.1669437E+00) number of electron 49.9999916 magnetization augmentation part 2.0376346 magnetization Broyden mixing: rms(total) = 0.47988E+00 rms(broyden)= 0.47981E+00 rms(prec ) = 0.58438E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2765 1.1146 1.4384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.66207884 -Hartree energ DENC = -3013.53344378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.06459478 PAW double counting = 4833.88174701 -4772.37246311 entropy T*S EENTRO = 0.01644164 eigenvalues EBANDS = -612.03228210 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67817553 eV energy without entropy = -91.69461717 energy(sigma->0) = -91.68365608 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3768773E+00 (-0.5569861E-01) number of electron 49.9999915 magnetization augmentation part 2.0576857 magnetization Broyden mixing: rms(total) = 0.16185E+00 rms(broyden)= 0.16184E+00 rms(prec ) = 0.22184E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4694 2.1895 1.1093 1.1093 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.66207884 -Hartree energ DENC = -3029.23705194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.35540623 PAW double counting = 5595.56013589 -5534.05727359 entropy T*S EENTRO = 0.01496455 eigenvalues EBANDS = -597.23470941 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30129822 eV energy without entropy = -91.31626278 energy(sigma->0) = -91.30628641 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8348736E-01 (-0.1273822E-01) number of electron 49.9999915 magnetization augmentation part 2.0592152 magnetization Broyden mixing: rms(total) = 0.42279E-01 rms(broyden)= 0.42256E-01 rms(prec ) = 0.86338E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5947 2.4789 1.0937 1.0937 1.7126 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.66207884 -Hartree energ DENC = -3045.11693886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35170015 PAW double counting = 5892.86138681 -5831.41223796 entropy T*S EENTRO = 0.01487333 eigenvalues EBANDS = -582.21382438 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.21781086 eV energy without entropy = -91.23268420 energy(sigma->0) = -91.22276864 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9482267E-02 (-0.4764233E-02) number of electron 49.9999915 magnetization augmentation part 2.0485026 magnetization Broyden mixing: rms(total) = 0.30976E-01 rms(broyden)= 0.30963E-01 rms(prec ) = 0.53795E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6542 2.5067 2.5067 0.9489 1.1542 1.1542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.66207884 -Hartree energ DENC = -3055.46916362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75838490 PAW double counting = 5908.90710203 -5847.47265604 entropy T*S EENTRO = 0.01515655 eigenvalues EBANDS = -572.24438245 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.20832860 eV energy without entropy = -91.22348514 energy(sigma->0) = -91.21338078 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.5026729E-02 (-0.1483175E-02) number of electron 49.9999915 magnetization augmentation part 2.0566505 magnetization Broyden mixing: rms(total) = 0.16632E-01 rms(broyden)= 0.16623E-01 rms(prec ) = 0.31092E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6865 2.8471 2.0274 2.0274 0.9369 1.1400 1.1400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.66207884 -Hartree energ DENC = -3056.50708504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.64044497 PAW double counting = 5814.28768844 -5752.80299015 entropy T*S EENTRO = 0.01508394 eigenvalues EBANDS = -571.14372752 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.21335533 eV energy without entropy = -91.22843927 energy(sigma->0) = -91.21838331 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 641 total energy-change (2. order) :-0.2808501E-02 (-0.3251061E-03) number of electron 49.9999915 magnetization augmentation part 2.0572951 magnetization Broyden mixing: rms(total) = 0.13416E-01 rms(broyden)= 0.13416E-01 rms(prec ) = 0.21096E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8061 3.7173 2.6227 1.9612 0.9640 1.0743 1.1517 1.1517 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.66207884 -Hartree energ DENC = -3059.51324182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74307677 PAW double counting = 5837.94799690 -5776.46033436 entropy T*S EENTRO = 0.01502690 eigenvalues EBANDS = -568.24591825 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.21616383 eV energy without entropy = -91.23119073 energy(sigma->0) = -91.22117279 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.4011082E-02 (-0.2645453E-03) number of electron 49.9999915 magnetization augmentation part 2.0529814 magnetization Broyden mixing: rms(total) = 0.53566E-02 rms(broyden)= 0.53494E-02 rms(prec ) = 0.93567E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8467 4.4249 2.5440 2.2015 1.3643 0.9824 0.9824 1.1371 1.1371 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.66207884 -Hartree energ DENC = -3061.28099957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77188602 PAW double counting = 5845.25308746 -5783.77077155 entropy T*S EENTRO = 0.01507621 eigenvalues EBANDS = -566.50568352 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.22017491 eV energy without entropy = -91.23525112 energy(sigma->0) = -91.22520031 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.2824146E-02 (-0.4794446E-04) number of electron 49.9999915 magnetization augmentation part 2.0530415 magnetization Broyden mixing: rms(total) = 0.40653E-02 rms(broyden)= 0.40644E-02 rms(prec ) = 0.61841E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9935 5.8186 2.7440 2.4553 1.6603 0.9173 1.0796 1.0796 1.0934 1.0934 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.66207884 -Hartree energ DENC = -3061.82342244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77940589 PAW double counting = 5850.80624316 -5789.32376372 entropy T*S EENTRO = 0.01509134 eigenvalues EBANDS = -565.97378332 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.22299905 eV energy without entropy = -91.23809039 energy(sigma->0) = -91.22802950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.2199915E-02 (-0.1983926E-04) number of electron 49.9999915 magnetization augmentation part 2.0531068 magnetization Broyden mixing: rms(total) = 0.31219E-02 rms(broyden)= 0.31218E-02 rms(prec ) = 0.42737E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0035 6.3529 2.7881 2.3773 2.0220 1.1720 1.1720 0.9541 0.9541 1.1211 1.1211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.66207884 -Hartree energ DENC = -3062.03146470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78021899 PAW double counting = 5850.09282869 -5788.61164432 entropy T*S EENTRO = 0.01508024 eigenvalues EBANDS = -565.76744790 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.22519897 eV energy without entropy = -91.24027921 energy(sigma->0) = -91.23022572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1027132E-02 (-0.3178559E-04) number of electron 49.9999915 magnetization augmentation part 2.0545828 magnetization Broyden mixing: rms(total) = 0.23379E-02 rms(broyden)= 0.23359E-02 rms(prec ) = 0.30567E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0224 6.8434 3.1839 2.5432 1.9931 1.1560 1.1560 1.1981 0.9319 0.9319 1.1548 1.1548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.66207884 -Hartree energ DENC = -3061.78428745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76251520 PAW double counting = 5841.21878512 -5779.73420382 entropy T*S EENTRO = 0.01505561 eigenvalues EBANDS = -566.00132080 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.22622610 eV energy without entropy = -91.24128171 energy(sigma->0) = -91.23124464 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3063440E-03 (-0.4058261E-05) number of electron 49.9999915 magnetization augmentation part 2.0543021 magnetization Broyden mixing: rms(total) = 0.13310E-02 rms(broyden)= 0.13308E-02 rms(prec ) = 0.17108E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0996 7.3045 3.8614 2.6922 2.2450 1.8048 1.1965 1.1965 1.1146 1.1146 0.9006 0.9006 0.8635 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.66207884 -Hartree energ DENC = -3061.83517346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76533012 PAW double counting = 5843.58905502 -5782.10555713 entropy T*S EENTRO = 0.01507211 eigenvalues EBANDS = -565.95248913 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.22653245 eV energy without entropy = -91.24160455 energy(sigma->0) = -91.23155648 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 567 total energy-change (2. order) :-0.2366595E-03 (-0.4924308E-05) number of electron 49.9999915 magnetization augmentation part 2.0539647 magnetization Broyden mixing: rms(total) = 0.76216E-03 rms(broyden)= 0.76162E-03 rms(prec ) = 0.95391E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0399 7.4214 4.1489 2.6024 2.4386 1.8125 1.1204 1.1204 1.0397 1.0397 0.9150 0.9150 0.9723 0.9723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.66207884 -Hartree energ DENC = -3061.82329069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76543103 PAW double counting = 5844.39025897 -5782.90704375 entropy T*S EENTRO = 0.01507549 eigenvalues EBANDS = -565.96443020 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.22676910 eV energy without entropy = -91.24184460 energy(sigma->0) = -91.23179427 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.3198894E-04 (-0.6091885E-06) number of electron 49.9999915 magnetization augmentation part 2.0539370 magnetization Broyden mixing: rms(total) = 0.34438E-03 rms(broyden)= 0.34416E-03 rms(prec ) = 0.44227E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0115 7.5647 4.1979 2.6212 2.4606 1.8244 1.1423 1.1423 1.1285 1.1285 1.0457 1.0457 0.9617 0.9617 0.9361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.66207884 -Hartree energ DENC = -3061.80611357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76458636 PAW double counting = 5844.27662885 -5782.79332960 entropy T*S EENTRO = 0.01506588 eigenvalues EBANDS = -565.98086904 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.22680109 eV energy without entropy = -91.24186698 energy(sigma->0) = -91.23182305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 398 total energy-change (2. order) :-0.3471677E-04 (-0.8975187E-06) number of electron 49.9999915 magnetization augmentation part 2.0539441 magnetization Broyden mixing: rms(total) = 0.43193E-03 rms(broyden)= 0.43169E-03 rms(prec ) = 0.55161E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0315 7.8082 4.6226 2.6788 2.6788 1.8460 1.8460 0.9367 0.9367 1.1276 1.1276 1.1025 1.1025 0.9311 0.9311 0.7968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.66207884 -Hartree energ DENC = -3061.80665205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76473803 PAW double counting = 5844.58964607 -5783.10638173 entropy T*S EENTRO = 0.01506458 eigenvalues EBANDS = -565.98048073 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.22683581 eV energy without entropy = -91.24190039 energy(sigma->0) = -91.23185734 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 469 total energy-change (2. order) :-0.1853638E-04 (-0.2192579E-06) number of electron 49.9999915 magnetization augmentation part 2.0539377 magnetization Broyden mixing: rms(total) = 0.36656E-03 rms(broyden)= 0.36655E-03 rms(prec ) = 0.46365E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0269 7.9349 4.8777 2.9092 2.5541 2.1303 1.9437 1.0246 1.0246 1.1159 1.1159 1.0688 1.0688 0.9381 0.9381 0.8927 0.8927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.66207884 -Hartree energ DENC = -3061.81032514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76498582 PAW double counting = 5845.02118846 -5783.53803334 entropy T*S EENTRO = 0.01506665 eigenvalues EBANDS = -565.97696684 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.22685435 eV energy without entropy = -91.24192099 energy(sigma->0) = -91.23187656 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 458 total energy-change (2. order) :-0.4644021E-05 (-0.2212966E-06) number of electron 49.9999915 magnetization augmentation part 2.0539377 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.66207884 -Hartree energ DENC = -3061.81910225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76550387 PAW double counting = 5845.36079982 -5783.87778219 entropy T*S EENTRO = 0.01507001 eigenvalues EBANDS = -565.96857829 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.22685899 eV energy without entropy = -91.24192900 energy(sigma->0) = -91.23188233 -------------------------------------------------------------------------------------------------------- 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 -79.6907 2 -79.6958 3 -79.7116 4 -79.7291 5 -93.1790 6 -93.1378 7 -93.1665 8 -93.1469 9 -39.6944 10 -39.6969 11 -39.6926 12 -39.6369 13 -39.6823 14 -39.6673 15 -40.2590 16 -39.7032 17 -39.6962 18 -40.2852 E-fermi : -5.7454 XC(G=0): -2.5854 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3133 2.00000 2 -23.7927 2.00000 3 -23.7716 2.00000 4 -23.2334 2.00000 5 -14.2386 2.00000 6 -13.0242 2.00000 7 -13.0021 2.00000 8 -11.0156 2.00000 9 -10.3471 2.00000 10 -9.7579 2.00000 11 -9.5358 2.00000 12 -9.2293 2.00000 13 -9.1398 2.00000 14 -8.8886 2.00000 15 -8.6528 2.00000 16 -8.4618 2.00000 17 -8.0595 2.00000 18 -7.7013 2.00000 19 -7.5984 2.00000 20 -7.1361 2.00000 21 -6.9412 2.00000 22 -6.7936 2.00000 23 -6.2425 2.00247 24 -6.1839 2.00817 25 -5.9084 1.98749 26 0.1814 0.00000 27 0.4095 0.00000 28 0.4443 0.00000 29 0.5995 0.00000 30 0.7760 0.00000 31 1.2848 0.00000 32 1.3838 0.00000 33 1.4848 0.00000 34 1.5251 0.00000 35 1.7647 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3137 2.00000 2 -23.7931 2.00000 3 -23.7722 2.00000 4 -23.2340 2.00000 5 -14.2387 2.00000 6 -13.0246 2.00000 7 -13.0025 2.00000 8 -11.0163 2.00000 9 -10.3457 2.00000 10 -9.7593 2.00000 11 -9.5361 2.00000 12 -9.2301 2.00000 13 -9.1409 2.00000 14 -8.8887 2.00000 15 -8.6529 2.00000 16 -8.4625 2.00000 17 -8.0598 2.00000 18 -7.7021 2.00000 19 -7.5994 2.00000 20 -7.1373 2.00000 21 -6.9423 2.00000 22 -6.7947 2.00000 23 -6.2398 2.00262 24 -6.1831 2.00830 25 -5.9153 2.00334 26 0.3142 0.00000 27 0.3550 0.00000 28 0.5614 0.00000 29 0.6608 0.00000 30 0.7468 0.00000 31 0.9306 0.00000 32 1.3525 0.00000 33 1.4072 0.00000 34 1.6880 0.00000 35 1.7215 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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--------------------------------------------------- free energy TOTEN = -91.2268589906 eV energy without entropy= -91.2419289994 energy(sigma->0) = -91.23188233 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.238 2.967 0.005 4.209 2 1.237 2.974 0.005 4.216 3 1.238 2.966 0.005 4.209 4 1.236 2.974 0.005 4.214 5 0.672 0.949 0.298 1.920 6 0.672 0.954 0.303 1.929 7 0.672 0.955 0.305 1.932 8 0.674 0.956 0.304 1.933 9 0.152 0.001 0.000 0.153 10 0.151 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.151 0.001 0.000 0.152 14 0.152 0.001 0.000 0.152 15 0.155 0.001 0.000 0.156 16 0.153 0.001 0.000 0.154 17 0.152 0.001 0.000 0.153 18 0.154 0.001 0.000 0.156 -------------------------------------------------- tot 9.16 15.70 1.23 26.10 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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): 157.994 User time (sec): 157.170 System time (sec): 0.824 Elapsed time (sec): 158.162 Maximum memory used (kb): 891252. Average memory used (kb): N/A Minor page faults: 175153 Major page faults: 0 Voluntary context switches: 2108