vasp.5.4.2 12Aug15 (build Oct 15 2015 11:28:04) complex executed on IFC91_ompi date 2015.11.18 15:34:41 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORES_PER_BAND= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: POTCAR: PAW_PBE V_pv 07Sep2000 POTCAR: PAW_PBE V_pv 07Sep2000 VRHFIN =V: p6 d4 s1 LEXCH = PE EATOM = 1321.6206 eV, 97.1364 Ry TITEL = PAW_PBE V_pv 07Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.700 partial core radius POMASS = 50.941; ZVAL = 11.000 mass and valenz RCORE = 2.300 outmost cutoff radius RWIGS = 2.300; RWIGS = 1.217 wigner-seitz radius (au A) ENMAX = 263.673; ENMIN = 197.755 eV RCLOC = 1.779 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 598.473 DEXC = 0.000 RMAX = 2.359 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.430 radius for radial grids RDEPT = 1.700 core radius for aug-charge Atomic configuration 8 entries n l j E occ. 1 0 0.50 -5360.7193 2.0000 2 0 0.50 -598.4546 2.0000 2 1 1.50 -499.0155 6.0000 3 0 0.50 -66.5711 2.0000 3 1 1.50 -40.5282 6.0000 3 2 2.50 -2.4291 4.0000 4 0 0.50 -3.8743 1.0000 4 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 1 -40.5282431 23 2.000 1 5.4423304 23 2.000 2 -2.4290905 23 2.300 2 -1.0472488 23 2.300 0 -3.8742754 23 2.300 0 27.2116520 23 2.300 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= 1 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= 2 read in real space projection operators read in non local Contribution for L= 2 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= 0 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 PAW_PBE V_pv 07Sep2000 : energy of atom 1 EATOM=-1321.6206 kinetic energy error for atom= 0.0051 (will be added to EATOM!!) POSCAR: V SF test positions in direct lattice velocities in cartesian coordinates 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 0.000 0.000 0.000- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. KPOINTS: Automatic kpoint scheme Automatic generation of k-mesh. Space group operators: irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z 1 1.000000 0.000001 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.500000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 0.000000 0.500000 1.000000 0.000000 0.500000 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 0.000000 0.500000 0.500000 1.000000 0.500000 0.000000 0.500000 1.000000 0.500000 0.500000 1.000000 1.000000 0.500000 0.500000 0.000000 1.000000 0.500000 1.000000 0.500000 1.000000 1.000000 0.500000 0.500000 1.000000 1.000000 1.000000 1.000000 1.000000 TETIRR: Found 24 inequivalent tetrahedra from 48 Subroutine IBZKPT_HF returns following result: ============================================== Found 8 k-points in 1st BZ the following 8 k-points will be used (e.g. in the exchange kernel) Following reciprocal coordinates: # in IRBZ 0.000000 0.000000 0.000000 0.12500000 1 t-inv F 0.500000 0.000000 0.000000 0.12500000 2 t-inv F 0.000000 0.500000 0.000000 0.12500000 3 t-inv F 0.500000 0.500000 0.000000 0.12500000 4 t-inv F 0.000000 0.000000 0.500000 0.12500000 5 t-inv F 0.500000 0.000000 0.500000 0.12500000 6 t-inv F 0.000000 0.500000 0.500000 0.12500000 7 t-inv F 0.500000 0.500000 0.500000 0.12500000 8 t-inv F -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 32 number of dos NEDOS = 501 number of ions NIONS = 1 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 8000 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 135207 dimension x,y,z NGX = 20 NGY = 20 NGZ = 20 dimension x,y,z NGXF= 40 NGYF= 40 NGZF= 40 support grid NGXF= 80 NGYF= 80 NGZF= 80 ions per type = 1 NGX,Y,Z is equivalent to a cutoff of 12.85, 12.85, 12.85 a.u. NGXF,Y,Z is equivalent to a cutoff of 25.70, 25.70, 25.70 a.u. I would recommend the setting: dimension x,y,z NGX = 20 NGY = 20 NGZ = 20 SYSTEM = unknown system POSCAR = V SF test Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 1 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 = T aspherical Exc in radial PAW METAGGA= F non-selfconsistent MetaGGA calc. Electronic Relaxation 1 ENCUT = 550.0 eV 40.42 Ry 6.36 a.u. 4.95 4.95 4.95*2*pi/ulx,y,z ENINI = 550.0 initial cutoff ENAUG = 1100.0 eV augmentation charge cutoff NELM = 100; NELMIN= 7; NELMDL= -7 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F 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 = 6 max onsite mixed and CHGCAR VOSKOWN= 0 Vosko Wilk Nusair interpolation ROPT = 0.00000 Ionic relaxation EDIFFG = -.2E-02 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 = 4 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = -1 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.4000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = 0.50 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.12E+11 period in steps =****** mass= 0.255E-28a.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 = 50.94 Ionic Valenz ZVAL = 11.00 Atomic Wigner-Seitz radii RWIGS = -1.00 virtual crystal weights VCA = 1.00 NELECT = 11.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = -2.00; EMAX = 13.00 energy-range for DOS EFERMI = 0.00 ISMEAR = -5; SIGMA = 0.10 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 = 0.78E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 13.34 90.00 Fermi-wavevector in a.u.,A,eV,Ry = 1.535315 2.901325 32.071552 2.357193 Thomas-Fermi vector in A = 2.642121 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = T 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) 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= 0 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 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 26 reciprocal 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) Fermi weights with tetrahedron method with Bloechl corrections -------------------------------------------------------------------------------------------------------- energy-cutoff : 550.00 volume of cell : 13.34 direct lattice vectors reciprocal lattice vectors -1.493900000 1.493900000 1.493900000 0.000000000 0.334694424 0.334694424 1.493900000 -1.493900000 1.493900000 0.334694424 0.000000000 0.334694424 1.493900000 1.493900000 -1.493900000 0.334694424 0.334694424 0.000000000 length of vectors 2.587510701 2.587510701 2.587510701 0.473329394 0.473329394 0.473329394 k-points in units of 2pi/SCALE and weight: Automatic kpoint scheme 0.00000000 0.00000000 0.00000000 0.125 0.00000000 0.50000000 0.50000000 0.125 0.50000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 1.00000000 0.125 0.50000000 0.50000000 0.00000000 0.125 0.50000000 1.00000000 0.50000000 0.125 1.00000000 0.50000000 0.50000000 0.125 1.00000000 1.00000000 1.00000000 0.125 k-points in reciprocal lattice and weights: Automatic kpoint scheme 0.00000000 0.00000000 0.00000000 0.125 0.50000000 0.00000000 0.00000000 0.125 0.00000000 0.50000000 0.00000000 0.125 0.50000000 0.50000000 0.00000000 0.125 0.00000000 0.00000000 0.50000000 0.125 0.50000000 0.00000000 0.50000000 0.125 0.00000000 0.50000000 0.50000000 0.125 0.50000000 0.50000000 0.50000000 0.125 position of ions in fractional coordinates (direct lattice) 0.00000000 0.00000000 0.00000000 position of ions in cartesian coordinates (Angst): 0.00000000 0.00000000 0.00000000 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 381 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 392 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 392 k-point 4 : 0.5000 0.5000 0.0000 plane waves: 392 k-point 5 : 0.0000 0.0000 0.5000 plane waves: 392 k-point 6 : 0.5000 0.0000 0.5000 plane waves: 392 k-point 7 : 0.0000 0.5000 0.5000 plane waves: 392 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 370 maximum and minimum number of plane-waves per node : 392 370 maximum number of plane-waves: 392 maximum index in each direction: IXMAX= 4 IYMAX= 4 IZMAX= 4 IXMIN= -5 IYMIN= -5 IZMIN= -5 NGX is ok and might be reduce to 20 NGY is ok and might be reduce to 20 NGZ is ok and might be reduce to 20 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 on root node 45259. kBytes ======================================================================== base : 30000. kBytes nonl-proj : 457. kBytes fftplans : 9608. kBytes grid : 3500. kBytes one-center: 15. kBytes wavefun : 1679. kBytes INWAV: cpu time 0.0010: real time 0.0001 Broyden mixing: mesh for mixing (old mesh) NGX = 9 NGY = 9 NGZ = 9 (NGX = 40 NGY = 40 NGZ = 40) gives a total of 729 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 11.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 131019 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.747 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 FEWALD executed in parallel FEWALD: cpu time 0.0160: real time 0.0013 ----------------------------------------- Iteration 1( 1) --------------------------------------- POTLOK: cpu time 0.4299: real time 0.0270 SETDIJ: cpu time 3.3215: real time 0.2070 EDDAV: cpu time 3.5965: real time 0.2296 BZINTS: Fermi energy: 12.870009; 11.000000 electrons Band energy: -71.042529; BLOECHL correction: -0.652963 DOS: cpu time 0.0140: real time 0.0008 -------------------------------------------- LOOP: cpu time 7.4109: real time 0.4677 eigenvalue-minimisations : 544 total energy-change (2. order) : 0.6289960E+02 (-0.5715071E+03) number of electron 11.0000000 magnetization augmentation part 11.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 103.27086567 Ewald energy TEWEN = -1061.13304792 -Hartree energ DENC = -282.27925117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 28.40633263 PAW double counting = 1088.23144157 -1064.16967936 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -71.04252909 atomic energy EATOM = 1321.61546807 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 62.89960040 eV energy without entropy = 62.89960040 energy(sigma->0) = 62.89960040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- EDDAV: cpu time 3.9594: real time 0.2478 BZINTS: Fermi energy: 8.184340; 11.000000 electrons Band energy:-144.289354; BLOECHL correction: -0.778393 DOS: cpu time 0.0140: real time 0.0009 -------------------------------------------- LOOP: cpu time 3.9874: real time 0.2496 eigenvalue-minimisations : 624 total energy-change (2. order) :-0.7324683E+02 (-0.7109355E+02) number of electron 11.0000000 magnetization augmentation part 11.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 103.27086567 Ewald energy TEWEN = -1061.13304792 -Hartree energ DENC = -282.27925117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 28.40633263 PAW double counting = 1088.23144157 -1064.16967936 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -144.28935444 atomic energy EATOM = 1321.61546807 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -10.34722495 eV energy without entropy = -10.34722495 energy(sigma->0) = -10.34722495 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- EDDAV: cpu time 3.6015: real time 0.2349 BZINTS: Fermi energy: 8.133989; 11.000000 electrons Band energy:-145.159708; BLOECHL correction: -0.785996 DOS: cpu time 0.0120: real time 0.0008 -------------------------------------------- LOOP: cpu time 3.6254: real time 0.2363 eigenvalue-minimisations : 560 total energy-change (2. order) :-0.8703537E+00 (-0.8583796E+00) number of electron 11.0000000 magnetization augmentation part 11.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 103.27086567 Ewald energy TEWEN = -1061.13304792 -Hartree energ DENC = -282.27925117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 28.40633263 PAW double counting = 1088.23144157 -1064.16967936 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -145.15970810 atomic energy EATOM = 1321.61546807 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -11.21757861 eV energy without entropy = -11.21757861 energy(sigma->0) = -11.21757861 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- EDDAV: cpu time 4.0314: real time 0.2520 BZINTS: Fermi energy: 8.133975; 11.000000 electrons Band energy:-145.160149; BLOECHL correction: -0.785999 DOS: cpu time 0.0110: real time 0.0007 -------------------------------------------- LOOP: cpu time 4.0544: real time 0.2534 eigenvalue-minimisations : 640 total energy-change (2. order) :-0.4413685E-03 (-0.4376078E-03) number of electron 11.0000000 magnetization augmentation part 11.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 103.27086567 Ewald energy TEWEN = -1061.13304792 -Hartree energ DENC = -282.27925117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 28.40633263 PAW double counting = 1088.23144157 -1064.16967936 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -145.16014947 atomic energy EATOM = 1321.61546807 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -11.21801998 eV energy without entropy = -11.21801998 energy(sigma->0) = -11.21801998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- EDDAV: cpu time 3.2665: real time 0.2042 BZINTS: Fermi energy: 8.133975; 11.000000 electrons Band energy:-145.160150; BLOECHL correction: -0.785999 DOS: cpu time 0.0110: real time 0.0007 -------------------------------------------- LOOP: cpu time 3.2895: real time 0.2056 eigenvalue-minimisations : 480 total energy-change (2. order) :-0.2979939E-06 (-0.2969800E-06) number of electron 11.0000000 magnetization augmentation part 11.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 103.27086567 Ewald energy TEWEN = -1061.13304792 -Hartree energ DENC = -282.27925117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 28.40633263 PAW double counting = 1088.23144157 -1064.16967936 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -145.16014977 atomic energy EATOM = 1321.61546807 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -11.21802028 eV energy without entropy = -11.21802028 energy(sigma->0) = -11.21802028 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- EDDAV: cpu time 3.3565: real time 0.2100 BZINTS: Fermi energy: 8.133975; 11.000000 electrons Band energy:-145.160150; BLOECHL correction: -0.785999 DOS: cpu time 0.0120: real time 0.0008 -------------------------------------------- LOOP: cpu time 3.3805: real time 0.2114 eigenvalue-minimisations : 496 total energy-change (2. order) :-0.7178187E-08 (-0.7725621E-08) number of electron 11.0000000 magnetization augmentation part 11.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 103.27086567 Ewald energy TEWEN = -1061.13304792 -Hartree energ DENC = -282.27925117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 28.40633263 PAW double counting = 1088.23144157 -1064.16967936 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -145.16014978 atomic energy EATOM = 1321.61546807 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -11.21802029 eV energy without entropy = -11.21802029 energy(sigma->0) = -11.21802029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- EDDAV: cpu time 2.5626: real time 0.1602 BZINTS: Fermi energy: 8.133975; 11.000000 electrons Band energy:-145.160150; BLOECHL correction: -0.785999 DOS: cpu time 0.0130: real time 0.0008 CHARGE: cpu time 0.6899: real time 0.0431 MIXING: cpu time 0.0150: real time 0.0009 -------------------------------------------- LOOP: cpu time 3.2925: real time 0.2058 eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1358558E-08 (-0.6072993E-09) number of electron 11.0000001 magnetization augmentation part 4.1488575 magnetization Broyden mixing: rms(total) = 0.22870E+01 rms(broyden)= 0.22868E+01 rms(prec ) = 0.42471E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 103.27086567 Ewald energy TEWEN = -1061.13304792 -Hartree energ DENC = -282.27925117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 28.40633263 PAW double counting = 1088.23144157 -1064.16967936 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -145.16014978 atomic energy EATOM = 1321.61546807 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -11.21802029 eV energy without entropy = -11.21802029 energy(sigma->0) = -11.21802029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- POTLOK: cpu time 0.4289: real time 0.0268 SETDIJ: cpu time 3.2885: real time 0.2067 EDDAV: cpu time 3.3345: real time 0.2088 BZINTS: Fermi energy: 7.583577; 11.000000 electrons Band energy:-169.955843; BLOECHL correction: -0.682510 DOS: cpu time 0.0160: real time 0.0009 CHARGE: cpu time 0.6079: real time 0.0382 MIXING: cpu time 0.0160: real time 0.0011 -------------------------------------------- LOOP: cpu time 7.7058: real time 0.4834 eigenvalue-minimisations : 512 total energy-change (2. order) : 0.1501294E+01 (-0.5886227E+00) number of electron 11.0000001 magnetization augmentation part 4.7697025 magnetization Broyden mixing: rms(total) = 0.30754E+00 rms(broyden)= 0.30617E+00 rms(prec ) = 0.78917E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9721 0.9721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 103.27086567 Ewald energy TEWEN = -1061.13304792 -Hartree energ DENC = -251.51932570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.02646708 PAW double counting = 1336.73099933 -1315.75231031 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -169.95584270 atomic energy EATOM = 1321.61546807 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -9.71672648 eV energy without entropy = -9.71672648 energy(sigma->0) = -9.71672648 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- POTLOK: cpu time 0.4249: real time 0.0268 SETDIJ: cpu time 3.3115: real time 0.2064 EDDAV: cpu time 3.3365: real time 0.2086 BZINTS: Fermi energy: 7.621517; 11.000000 electrons Band energy:-166.111115; BLOECHL correction: -0.571856 DOS: cpu time 0.0140: real time 0.0009 CHARGE: cpu time 0.6119: real time 0.0382 MIXING: cpu time 0.0170: real time 0.0010 -------------------------------------------- LOOP: cpu time 7.7398: real time 0.4834 eigenvalue-minimisations : 512 total energy-change (2. order) : 0.1283499E+00 (-0.2022860E-01) number of electron 11.0000001 magnetization augmentation part 4.6100179 magnetization Broyden mixing: rms(total) = 0.25156E+00 rms(broyden)= 0.25111E+00 rms(prec ) = 0.56918E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0238 1.3223 0.7253 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 103.27086567 Ewald energy TEWEN = -1061.13304792 -Hartree energ DENC = -255.81349021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.23640752 PAW double counting = 1389.75915542 -1368.41262054 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -166.11111463 atomic energy EATOM = 1321.61546807 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -9.58837661 eV energy without entropy = -9.58837661 energy(sigma->0) = -9.58837661 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- POTLOK: cpu time 0.4289: real time 0.0269 SETDIJ: cpu time 2.2837: real time 0.2017 EDDAV: cpu time 3.4645: real time 0.2199 BZINTS: Fermi energy: 7.600072; 11.000000 electrons Band energy:-168.121114; BLOECHL correction: -0.688525 DOS: cpu time 0.0140: real time 0.0009 CHARGE: cpu time 0.6129: real time 0.0383 MIXING: cpu time 0.0170: real time 0.0010 -------------------------------------------- LOOP: cpu time 6.8350: real time 0.4895 eigenvalue-minimisations : 544 total energy-change (2. order) :-0.1140701E+00 (-0.1149760E-01) number of electron 11.0000001 magnetization augmentation part 4.6815001 magnetization Broyden mixing: rms(total) = 0.13671E+00 rms(broyden)= 0.13570E+00 rms(prec ) = 0.32595E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1478 2.1051 0.9078 0.4307 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 103.27086567 Ewald energy TEWEN = -1061.13304792 -Hartree energ DENC = -253.51907677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.14476980 PAW double counting = 1435.99339036 -1414.95370172 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -168.12111417 atomic energy EATOM = 1321.61546807 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -9.70244668 eV energy without entropy = -9.70244668 energy(sigma->0) = -9.70244668 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- POTLOK: cpu time 0.4299: real time 0.0268 SETDIJ: cpu time 3.2995: real time 0.2065 EDDAV: cpu time 3.3355: real time 0.2085 BZINTS: Fermi energy: 7.592690; 11.000000 electrons Band energy:-168.790018; BLOECHL correction: -0.643360 DOS: cpu time 0.0140: real time 0.0009 CHARGE: cpu time 0.6119: real time 0.0382 MIXING: cpu time 0.0170: real time 0.0011 -------------------------------------------- LOOP: cpu time 7.7238: real time 0.4829 eigenvalue-minimisations : 512 total energy-change (2. order) : 0.3929198E-01 (-0.7251231E-03) number of electron 11.0000001 magnetization augmentation part 4.7331596 magnetization Broyden mixing: rms(total) = 0.12436E+00 rms(broyden)= 0.12416E+00 rms(prec ) = 0.41906E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0791 2.4651 0.9414 0.4549 0.4549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 103.27086567 Ewald energy TEWEN = -1061.13304792 -Hartree energ DENC = -252.64968172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.12568036 PAW double counting = 1491.66047299 -1470.76289452 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -168.79001763 atomic energy EATOM = 1321.61546807 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -9.66315470 eV energy without entropy = -9.66315470 energy(sigma->0) = -9.66315470 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- POTLOK: cpu time 0.4309: real time 0.0269 SETDIJ: cpu time 2.6996: real time 0.2018 EDDAV: cpu time 3.4655: real time 0.2199 BZINTS: Fermi energy: 7.602039; 11.000000 electrons Band energy:-167.905919; BLOECHL correction: -0.605416 DOS: cpu time 0.0140: real time 0.0009 CHARGE: cpu time 0.6139: real time 0.0383 MIXING: cpu time 0.0170: real time 0.0011 -------------------------------------------- LOOP: cpu time 7.2539: real time 0.4898 eigenvalue-minimisations : 544 total energy-change (2. order) : 0.4509008E-01 (-0.3543087E-02) number of electron 11.0000001 magnetization augmentation part 4.6968966 magnetization Broyden mixing: rms(total) = 0.81339E-01 rms(broyden)= 0.80075E-01 rms(prec ) = 0.23347E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9235 2.5498 0.9552 0.4516 0.4516 0.2094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 103.27086567 Ewald energy TEWEN = -1061.13304792 -Hartree energ DENC = -253.65618507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.17765651 PAW double counting = 1508.81345702 -1487.80036027 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -167.90591863 atomic energy EATOM = 1321.61546807 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -9.61806462 eV energy without entropy = -9.61806462 energy(sigma->0) = -9.61806462 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- POTLOK: cpu time 0.4289: real time 0.0269 SETDIJ: cpu time 3.2975: real time 0.2061 EDDAV: cpu time 3.5155: real time 0.2199 BZINTS: Fermi energy: 7.605509; 11.000000 electrons Band energy:-167.674046; BLOECHL correction: -0.629891 DOS: cpu time 0.0140: real time 0.0009 CHARGE: cpu time 0.6139: real time 0.0383 MIXING: cpu time 0.0170: real time 0.0011 -------------------------------------------- LOOP: cpu time 7.9018: real time 0.4941 eigenvalue-minimisations : 544 total energy-change (2. order) :-0.2289503E-01 (-0.1079252E-03) number of electron 11.0000001 magnetization augmentation part 4.6910620 magnetization Broyden mixing: rms(total) = 0.71200E-01 rms(broyden)= 0.71128E-01 rms(prec ) = 0.19223E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8075 2.5452 0.9596 0.4222 0.4222 0.3374 0.1584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 103.27086567 Ewald energy TEWEN = -1061.13304792 -Hartree energ DENC = -253.96567904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.19191485 PAW double counting = 1512.32265197 -1491.26908675 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -167.67404649 atomic energy EATOM = 1321.61546807 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -9.64095965 eV energy without entropy = -9.64095965 energy(sigma->0) = -9.64095965 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- POTLOK: cpu time 0.4299: real time 0.0269 SETDIJ: cpu time 2.9476: real time 0.2035 EDDAV: cpu time 3.4775: real time 0.2207 BZINTS: Fermi energy: 7.605572; 11.000000 electrons Band energy:-167.707764; BLOECHL correction: -0.633456 DOS: cpu time 0.0150: real time 0.0009 CHARGE: cpu time 0.6119: real time 0.0383 MIXING: cpu time 0.0180: real time 0.0011 -------------------------------------------- LOOP: cpu time 7.5149: real time 0.4924 eigenvalue-minimisations : 544 total energy-change (2. order) :-0.3579824E-02 (-0.1832670E-04) number of electron 11.0000001 magnetization augmentation part 4.6920016 magnetization Broyden mixing: rms(total) = 0.72937E-01 rms(broyden)= 0.72912E-01 rms(prec ) = 0.19739E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9313 2.5783 0.9852 0.8156 0.8156 0.5632 0.3807 0.3807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 103.27086567 Ewald energy TEWEN = -1061.13304792 -Hartree energ DENC = -253.92222532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.18989063 PAW double counting = 1511.52861546 -1490.48634245 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -167.70776361 atomic energy EATOM = 1321.61546807 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -9.64453947 eV energy without entropy = -9.64453947 energy(sigma->0) = -9.64453947 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- POTLOK: cpu time 0.4299: real time 0.0269 SETDIJ: cpu time 3.2945: real time 0.2059 EDDAV: cpu time 3.7114: real time 0.2322 BZINTS: Fermi energy: 7.606179; 11.000000 electrons Band energy:-167.669133; BLOECHL correction: -0.680071 DOS: cpu time 0.0140: real time 0.0009 CHARGE: cpu time 0.6129: real time 0.0383 MIXING: cpu time 0.0200: real time 0.0012 -------------------------------------------- LOOP: cpu time 8.0978: real time 0.5063 eigenvalue-minimisations : 576 total energy-change (2. order) :-0.4686910E-01 (-0.1278503E-02) number of electron 11.0000001 magnetization augmentation part 4.6728660 magnetization Broyden mixing: rms(total) = 0.70407E-01 rms(broyden)= 0.69502E-01 rms(prec ) = 0.19030E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9008 2.5901 0.7750 0.7750 0.9807 0.8446 0.4883 0.3764 0.3764 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 103.27086567 Ewald energy TEWEN = -1061.13304792 -Hartree energ DENC = -254.04674033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.19581500 PAW double counting = 1513.84174101 -1492.76637719 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -167.66913288 atomic energy EATOM = 1321.61546807 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -9.69140857 eV energy without entropy = -9.69140857 energy(sigma->0) = -9.69140857 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- POTLOK: cpu time 0.4299: real time 0.0269 SETDIJ: cpu time 2.9536: real time 0.2036 EDDAV: cpu time 3.2975: real time 0.2103 BZINTS: Fermi energy: 7.606961; 11.000000 electrons Band energy:-167.512997; BLOECHL correction: -0.639783 DOS: cpu time 0.0140: real time 0.0009 CHARGE: cpu time 0.6129: real time 0.0383 MIXING: cpu time 0.0200: real time 0.0012 -------------------------------------------- LOOP: cpu time 7.3439: real time 0.4822 eigenvalue-minimisations : 512 total energy-change (2. order) : 0.4098017E-01 (-0.1738372E-03) number of electron 11.0000001 magnetization augmentation part 4.6801109 magnetization Broyden mixing: rms(total) = 0.75400E-01 rms(broyden)= 0.75175E-01 rms(prec ) = 0.19526E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8248 2.5917 0.7466 0.7466 0.9180 0.8529 0.4948 0.4948 0.2888 0.2888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 103.27086567 Ewald energy TEWEN = -1061.13304792 -Hartree energ DENC = -254.21966003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.20400125 PAW double counting = 1516.21733086 -1495.09238972 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -167.51299658 atomic energy EATOM = 1321.61546807 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -9.65042840 eV energy without entropy = -9.65042840 energy(sigma->0) = -9.65042840 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- POTLOK: cpu time 0.4289: real time 0.0268 SETDIJ: cpu time 3.2985: real time 0.2061 EDDAV: cpu time 3.6234: real time 0.2271 BZINTS: Fermi energy: 7.607858; 11.000000 electrons Band energy:-167.432427; BLOECHL correction: -0.652807 DOS: cpu time 0.0160: real time 0.0009 CHARGE: cpu time 0.6079: real time 0.0383 MIXING: cpu time 0.0240: real time 0.0013 -------------------------------------------- LOOP: cpu time 8.0158: real time 0.5017 eigenvalue-minimisations : 560 total energy-change (2. order) :-0.1227664E-01 (-0.2840678E-04) number of electron 11.0000001 magnetization augmentation part 4.6732253 magnetization Broyden mixing: rms(total) = 0.74597E-01 rms(broyden)= 0.74590E-01 rms(prec ) = 0.19351E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9978 2.6485 2.2831 1.0740 0.9669 0.6280 0.6280 0.6174 0.4225 0.3546 0.3546 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 103.27086567 Ewald energy TEWEN = -1061.13304792 -Hartree energ DENC = -254.35282592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.21011661 PAW double counting = 1518.31254494 -1497.15339975 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -167.43242674 atomic energy EATOM = 1321.61546807 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -9.66270504 eV energy without entropy = -9.66270504 energy(sigma->0) = -9.66270504 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- POTLOK: cpu time 0.4289: real time 0.0268 SETDIJ: cpu time 3.2305: real time 0.2055 EDDAV: cpu time 4.0774: real time 0.2581 BZINTS: Fermi energy: 7.609294; 11.000000 electrons Band energy:-167.276064; BLOECHL correction: -0.636517 DOS: cpu time 0.0150: real time 0.0009 CHARGE: cpu time 0.6109: real time 0.0383 MIXING: cpu time 0.0210: real time 0.0013 -------------------------------------------- LOOP: cpu time 8.3937: real time 0.5318 eigenvalue-minimisations : 656 total energy-change (2. order) : 0.1711458E-01 (-0.2859699E-04) number of electron 11.0000001 magnetization augmentation part 4.6724956 magnetization Broyden mixing: rms(total) = 0.76948E-01 rms(broyden)= 0.76937E-01 rms(prec ) = 0.19352E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9913 2.6554 1.8353 1.7059 0.6716 0.6716 0.9592 0.7381 0.4873 0.4873 0.3460 0.3460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 103.27086567 Ewald energy TEWEN = -1061.13304792 -Hartree energ DENC = -254.55311541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.21880919 PAW double counting = 1521.41690589 -1500.20541177 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -167.27606418 atomic energy EATOM = 1321.61546807 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -9.64559046 eV energy without entropy = -9.64559046 energy(sigma->0) = -9.64559046 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- POTLOK: cpu time 0.4299: real time 0.0268 SETDIJ: cpu time 3.2955: real time 0.2060 EDDAV: cpu time 3.7834: real time 0.2367 BZINTS: Fermi energy: 7.609799; 11.000000 electrons Band energy:-167.213777; BLOECHL correction: -0.629904 DOS: cpu time 0.0150: real time 0.0009 CHARGE: cpu time 0.6119: real time 0.0383 MIXING: cpu time 0.0210: real time 0.0014 -------------------------------------------- LOOP: cpu time 8.1718: real time 0.5110 eigenvalue-minimisations : 592 total energy-change (2. order) : 0.7024048E-02 (-0.1058880E-04) number of electron 11.0000001 magnetization augmentation part 4.6721293 magnetization Broyden mixing: rms(total) = 0.76676E-01 rms(broyden)= 0.76663E-01 rms(prec ) = 0.18868E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9323 2.6680 1.8125 1.8125 0.6814 0.6814 0.9583 0.7117 0.4859 0.4859 0.3411 0.3411 0.2072 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 103.27086567 Ewald energy TEWEN = -1061.13304792 -Hartree energ DENC = -254.62106243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.22178312 PAW double counting = 1522.56090581 -1501.33970215 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -167.21377659 atomic energy EATOM = 1321.61546807 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -9.63856641 eV energy without entropy = -9.63856641 energy(sigma->0) = -9.63856641 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- POTLOK: cpu time 0.4289: real time 0.0268 SETDIJ: cpu time 2.5766: real time 0.2005 EDDAV: cpu time 3.2065: real time 0.2037 BZINTS: Fermi energy: 7.609422; 11.000000 electrons Band energy:-167.242735; BLOECHL correction: -0.631283 DOS: cpu time 0.0140: real time 0.0009 CHARGE: cpu time 0.6119: real time 0.0383 MIXING: cpu time 0.0240: real time 0.0014 -------------------------------------------- LOOP: cpu time 6.8770: real time 0.4726 eigenvalue-minimisations : 496 total energy-change (2. order) :-0.1710818E-02 (-0.2817434E-04) number of electron 11.0000001 magnetization augmentation part 4.6721465 magnetization Broyden mixing: rms(total) = 0.82916E-01 rms(broyden)= 0.82884E-01 rms(prec ) = 0.20061E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9525 2.6275 1.9517 1.9517 0.9566 0.8269 0.6879 0.6879 0.5241 0.4798 0.3479 0.3479 0.4964 0.4964 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 103.27086567 Ewald energy TEWEN = -1061.13304792 -Hartree energ DENC = -254.59016302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.22048511 PAW double counting = 1521.91788637 -1500.69903631 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -167.24273519 atomic energy EATOM = 1321.61546807 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -9.64027723 eV energy without entropy = -9.64027723 energy(sigma->0) = -9.64027723 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- POTLOK: cpu time 0.4289: real time 0.0268 SETDIJ: cpu time 3.3005: real time 0.2062 EDDAV: cpu time 3.5715: real time 0.2235 BZINTS: Fermi energy: 7.609591; 11.000000 electrons Band energy:-167.226672; BLOECHL correction: -0.629445 DOS: cpu time 0.0140: real time 0.0009 CHARGE: cpu time 0.6129: real time 0.0383 MIXING: cpu time 0.0240: real time 0.0015 -------------------------------------------- LOOP: cpu time 7.9658: real time 0.4982 eigenvalue-minimisations : 544 total energy-change (2. order) : 0.1806155E-02 (-0.5219915E-05) number of electron 11.0000001 magnetization augmentation part 4.6718518 magnetization Broyden mixing: rms(total) = 0.84579E-01 rms(broyden)= 0.84567E-01 rms(prec ) = 0.20352E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0924 2.6245 2.0562 2.0562 1.9750 1.1177 1.0023 1.0023 0.6599 0.6599 0.5664 0.3479 0.3479 0.4388 0.4388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 103.27086567 Ewald energy TEWEN = -1061.13304792 -Hartree energ DENC = -254.60832924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.22118509 PAW double counting = 1522.23686517 -1501.01480598 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -167.22667193 atomic energy EATOM = 1321.61546807 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -9.63847107 eV energy without entropy = -9.63847107 energy(sigma->0) = -9.63847107 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- POTLOK: cpu time 0.4259: real time 0.0268 SETDIJ: cpu time 3.0265: real time 0.2042 EDDAV: cpu time 3.4535: real time 0.2191 BZINTS: Fermi energy: 7.610163; 11.000000 electrons Band energy:-167.162196; BLOECHL correction: -0.615801 DOS: cpu time 0.0150: real time 0.0009 CHARGE: cpu time 0.6119: real time 0.0383 MIXING: cpu time 0.0250: real time 0.0016 -------------------------------------------- LOOP: cpu time 7.5728: real time 0.4919 eigenvalue-minimisations : 544 total energy-change (2. order) : 0.1406361E-01 (-0.7141785E-05) number of electron 11.0000001 magnetization augmentation part 4.6678642 magnetization Broyden mixing: rms(total) = 0.77536E-01 rms(broyden)= 0.77534E-01 rms(prec ) = 0.18794E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0480 2.5739 2.3217 2.3217 1.8224 1.0722 1.0036 1.0036 0.6609 0.6609 0.5632 0.3479 0.3479 0.4470 0.4470 0.1255 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 103.27086567 Ewald energy TEWEN = -1061.13304792 -Hartree energ DENC = -254.66955812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.22371110 PAW double counting = 1523.32847024 -1502.09812079 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -167.16219571 atomic energy EATOM = 1321.61546807 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -9.62440746 eV energy without entropy = -9.62440746 energy(sigma->0) = -9.62440746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- POTLOK: cpu time 0.4279: real time 0.0268 SETDIJ: cpu time 3.2985: real time 0.2062 EDDAV: cpu time 2.4546: real time 0.1537 BZINTS: Fermi energy: 7.610246; 11.000000 electrons Band energy:-167.154137; BLOECHL correction: -0.611931 DOS: cpu time 0.0140: real time 0.0009 CHARGE: cpu time 0.6149: real time 0.0384 MIXING: cpu time 0.0250: real time 0.0016 -------------------------------------------- LOOP: cpu time 6.8530: real time 0.4286 eigenvalue-minimisations : 304 total energy-change (2. order) : 0.3946918E-02 (-0.4709179E-06) number of electron 11.0000001 magnetization augmentation part 4.6665535 magnetization Broyden mixing: rms(total) = 0.75119E-01 rms(broyden)= 0.75119E-01 rms(prec ) = 0.18331E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0708 2.7004 2.7004 2.5079 1.6729 0.6664 0.6664 0.9692 0.9692 0.9707 0.5593 0.5593 0.5695 0.4630 0.4630 0.3478 0.3478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 103.27086567 Ewald energy TEWEN = -1061.13304792 -Hartree energ DENC = -254.67234435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.22375293 PAW double counting = 1523.39149064 -1502.16250903 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -167.15413656 atomic energy EATOM = 1321.61546807 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -9.62046054 eV energy without entropy = -9.62046054 energy(sigma->0) = -9.62046054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- POTLOK: cpu time 0.4289: real time 0.0268 SETDIJ: cpu time 3.2815: real time 0.2061 EDDAV: cpu time 3.9264: real time 0.2454 BZINTS: Fermi energy: 7.609749; 11.000000 electrons Band energy:-167.202821; BLOECHL correction: -0.605632 DOS: cpu time 0.0150: real time 0.0009 CHARGE: cpu time 0.6119: real time 0.0383 MIXING: cpu time 0.0300: real time 0.0018 -------------------------------------------- LOOP: cpu time 8.3087: real time 0.5203 eigenvalue-minimisations : 624 total energy-change (2. order) : 0.6602209E-02 ( 0.3141477E-04) number of electron 11.0000001 magnetization augmentation part 4.6672112 magnetization Broyden mixing: rms(total) = 0.72648E-01 rms(broyden)= 0.72546E-01 rms(prec ) = 0.17753E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9916 2.4916 2.0984 2.0984 1.7650 1.7650 0.9988 0.6642 0.6642 0.7111 0.5712 0.4851 0.4851 0.4538 0.4538 0.3479 0.3479 0.4562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 103.27086567 Ewald energy TEWEN = -1061.13304792 -Hartree energ DENC = -254.59169079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.22001076 PAW double counting = 1522.07203269 -1500.86467604 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -167.20282078 atomic energy EATOM = 1321.61546807 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -9.61385833 eV energy without entropy = -9.61385833 energy(sigma->0) = -9.61385833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- POTLOK: cpu time 0.4279: real time 0.0268 SETDIJ: cpu time 3.3045: real time 0.2066 EDDAV: cpu time 3.5195: real time 0.2202 BZINTS: Fermi energy: 7.609452; 11.000000 electrons Band energy:-167.226705; BLOECHL correction: -0.605666 DOS: cpu time 0.0150: real time 0.0009 CHARGE: cpu time 0.6119: real time 0.0383 MIXING: cpu time 0.0290: real time 0.0018 -------------------------------------------- LOOP: cpu time 7.9218: real time 0.4955 eigenvalue-minimisations : 544 total energy-change (2. order) : 0.7910034E-04 (-0.5893765E-05) number of electron 11.0000001 magnetization augmentation part 4.6683266 magnetization Broyden mixing: rms(total) = 0.65228E-01 rms(broyden)= 0.65153E-01 rms(prec ) = 0.16303E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9888 2.5014 2.4200 2.4200 1.5937 1.5937 1.0022 0.6739 0.6739 0.6837 0.6837 0.7002 0.6169 0.4598 0.4598 0.3479 0.3479 0.3094 0.3094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 103.27086567 Ewald energy TEWEN = -1061.13304792 -Hartree energ DENC = -254.55801838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.21867904 PAW double counting = 1521.57611629 -1500.37713730 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -167.22670471 atomic energy EATOM = 1321.61546807 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -9.61377923 eV energy without entropy = -9.61377923 energy(sigma->0) = -9.61377923 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- POTLOK: cpu time 0.4289: real time 0.0268 SETDIJ: cpu time 3.3015: real time 0.2063 EDDAV: cpu time 3.3335: real time 0.2085 BZINTS: Fermi energy: 7.609281; 11.000000 electrons Band energy:-167.238326; BLOECHL correction: -0.605489 DOS: cpu time 0.0160: real time 0.0009 CHARGE: cpu time 0.6129: real time 0.0382 MIXING: cpu time 0.0290: real time 0.0018 -------------------------------------------- LOOP: cpu time 7.7368: real time 0.4835 eigenvalue-minimisations : 512 total energy-change (2. order) : 0.1551370E-03 (-0.1313675E-04) number of electron 11.0000001 magnetization augmentation part 4.6687976 magnetization Broyden mixing: rms(total) = 0.76132E-01 rms(broyden)= 0.76049E-01 rms(prec ) = 0.18254E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0742 3.4549 3.4549 2.4597 1.4986 1.4986 0.9606 0.9606 0.9992 0.6650 0.6650 0.7444 0.5720 0.4398 0.4277 0.4277 0.3471 0.3471 0.2433 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 103.27086567 Ewald energy TEWEN = -1061.13304792 -Hartree energ DENC = -254.54245748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.21807182 PAW double counting = 1521.35457982 -1500.15877842 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -167.23832565 atomic energy EATOM = 1321.61546807 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -9.61362410 eV energy without entropy = -9.61362410 energy(sigma->0) = -9.61362410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- POTLOK: cpu time 0.4299: real time 0.0269 SETDIJ: cpu time 3.3015: real time 0.2063 EDDAV: cpu time 3.5575: real time 0.2226 BZINTS: Fermi energy: 7.609455; 11.000000 electrons Band energy:-167.231417; BLOECHL correction: -0.598582 DOS: cpu time 0.0150: real time 0.0009 CHARGE: cpu time 0.6129: real time 0.0383 MIXING: cpu time 0.0290: real time 0.0019 -------------------------------------------- LOOP: cpu time 7.9598: real time 0.4978 eigenvalue-minimisations : 544 total energy-change (2. order) : 0.6969021E-02 (-0.4520917E-03) number of electron 11.0000001 magnetization augmentation part 4.6672909 magnetization Broyden mixing: rms(total) = 0.66805E-01 rms(broyden)= 0.64639E-01 rms(prec ) = 0.16625E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9519 2.5750 1.8500 1.8500 1.8218 1.6878 1.6878 1.0107 0.8445 0.6791 0.6791 0.6298 0.6298 0.5087 0.4912 0.3476 0.3476 0.4239 0.4239 0.2748 0.2748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 103.27086567 Ewald energy TEWEN = -1061.13304792 -Hartree energ DENC = -254.53637817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.21765145 PAW double counting = 1521.35453600 -1500.16433357 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -167.23141660 atomic energy EATOM = 1321.61546807 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -9.60665508 eV energy without entropy = -9.60665508 energy(sigma->0) = -9.60665508 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- POTLOK: cpu time 0.4289: real time 0.0269 SETDIJ: cpu time 3.3055: real time 0.2065 EDDAV: cpu time 3.3335: real time 0.2083 BZINTS: Fermi energy: 7.610030; 11.000000 electrons Band energy:-167.215984; BLOECHL correction: -0.602404 DOS: cpu time 0.0140: real time 0.0009 CHARGE: cpu time 0.6109: real time 0.0382 MIXING: cpu time 0.0310: real time 0.0020 -------------------------------------------- LOOP: cpu time 7.7398: real time 0.4837 eigenvalue-minimisations : 512 total energy-change (2. order) :-0.4406658E-02 (-0.6230785E-04) number of electron 11.0000001 magnetization augmentation part 4.6667034 magnetization Broyden mixing: rms(total) = 0.49623E-01 rms(broyden)= 0.49389E-01 rms(prec ) = 0.12695E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0107 2.6172 2.6172 2.6932 2.4287 1.4050 1.2004 1.2004 0.9868 0.6722 0.6722 0.6501 0.6501 0.5173 0.5173 0.4637 0.4637 0.3477 0.3477 0.2605 0.2605 0.2525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 103.27086567 Ewald energy TEWEN = -1061.13304792 -Hartree energ DENC = -254.56967926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.21827983 PAW double counting = 1521.59473587 -1500.39169976 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -167.21598423 atomic energy EATOM = 1321.61546807 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -9.61106173 eV energy without entropy = -9.61106173 energy(sigma->0) = -9.61106173 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- POTLOK: cpu time 0.4299: real time 0.0269 SETDIJ: cpu time 3.0175: real time 0.2045 EDDAV: cpu time 3.5865: real time 0.2276 BZINTS: Fermi energy: 7.609341; 11.000000 electrons Band energy:-167.288508; BLOECHL correction: -0.627863 DOS: cpu time 0.0150: real time 0.0010 CHARGE: cpu time 0.6129: real time 0.0383 MIXING: cpu time 0.0330: real time 0.0021 -------------------------------------------- LOOP: cpu time 7.7078: real time 0.5013 eigenvalue-minimisations : 560 total energy-change (2. order) :-0.2588526E-01 (-0.5690688E-03) number of electron 11.0000001 magnetization augmentation part 4.6758050 magnetization Broyden mixing: rms(total) = 0.74981E-01 rms(broyden)= 0.73878E-01 rms(prec ) = 0.18245E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0520 3.1160 3.1160 2.6556 2.5323 1.4603 1.4603 1.0948 1.0088 0.6695 0.6695 0.5536 0.5536 0.6467 0.5980 0.5980 0.4398 0.4398 0.3477 0.3477 0.3047 0.2656 0.2656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 103.27086567 Ewald energy TEWEN = -1061.13304792 -Hartree energ DENC = -254.51712155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.21624337 PAW double counting = 1520.61338136 -1499.41422767 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -167.28850833 atomic energy EATOM = 1321.61546807 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -9.63694699 eV energy without entropy = -9.63694699 energy(sigma->0) = -9.63694699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- POTLOK: cpu time 0.4289: real time 0.0269 SETDIJ: cpu time 3.3065: real time 0.2066 EDDAV: cpu time 3.3365: real time 0.2085 BZINTS: Fermi energy: 7.608629; 11.000000 electrons Band energy:-167.298582; BLOECHL correction: -0.611755 DOS: cpu time 0.0150: real time 0.0009 CHARGE: cpu time 0.6119: real time 0.0382 MIXING: cpu time 0.0340: real time 0.0021 -------------------------------------------- LOOP: cpu time 7.7498: real time 0.4843 eigenvalue-minimisations : 512 total energy-change (2. order) : 0.1652992E-01 ( 0.2055008E-04) number of electron 11.0000001 magnetization augmentation part 4.6728224 magnetization Broyden mixing: rms(total) = 0.70872E-01 rms(broyden)= 0.70784E-01 rms(prec ) = 0.17359E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0503 3.2113 3.2113 2.7476 2.5384 1.3082 1.3082 1.1676 1.0298 0.6690 0.6690 0.7970 0.7327 0.7327 0.5354 0.5354 0.5674 0.4366 0.4366 0.3478 0.3478 0.3002 0.2638 0.2638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 103.27086567 Ewald energy TEWEN = -1061.13304792 -Hartree energ DENC = -254.47724176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.21503932 PAW double counting = 1520.10232527 -1498.91524390 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -167.29858182 atomic energy EATOM = 1321.61546807 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -9.62041707 eV energy without entropy = -9.62041707 energy(sigma->0) = -9.62041707 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- POTLOK: cpu time 0.4309: real time 0.0269 SETDIJ: cpu time 3.2395: real time 0.2061 EDDAV: cpu time 3.5445: real time 0.2252 BZINTS: Fermi energy: 7.608723; 11.000000 electrons Band energy:-167.284386; BLOECHL correction: -0.607676 DOS: cpu time 0.0150: real time 0.0009 CHARGE: cpu time 0.6119: real time 0.0383 MIXING: cpu time 0.0350: real time 0.0022 -------------------------------------------- LOOP: cpu time 7.8928: real time 0.5006 eigenvalue-minimisations : 560 total energy-change (2. order) : 0.4465143E-02 (-0.2849091E-04) number of electron 11.0000001 magnetization augmentation part 4.6713369 magnetization Broyden mixing: rms(total) = 0.51739E-01 rms(broyden)= 0.51307E-01 rms(prec ) = 0.13060E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0172 3.0590 3.0590 2.6861 2.5613 1.4528 1.2595 1.2595 1.0210 0.9058 0.6684 0.6684 0.6528 0.6528 0.5476 0.5476 0.5198 0.5198 0.4340 0.4340 0.3478 0.3478 0.2830 0.2623 0.2623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 103.27086567 Ewald energy TEWEN = -1061.13304792 -Hartree energ DENC = -254.48789513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.21568496 PAW double counting = 1520.31881131 -1499.13145290 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -167.28438599 atomic energy EATOM = 1321.61546807 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -9.61595193 eV energy without entropy = -9.61595193 energy(sigma->0) = -9.61595193 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- POTLOK: cpu time 0.4299: real time 0.0269 SETDIJ: cpu time 3.2845: real time 0.2066 EDDAV: cpu time 3.3505: real time 0.2103 BZINTS: Fermi energy: 7.608766; 11.000000 electrons Band energy:-167.286893; BLOECHL correction: -0.613097 DOS: cpu time 0.0140: real time 0.0009 CHARGE: cpu time 0.6109: real time 0.0382 MIXING: cpu time 0.0380: real time 0.0024 -------------------------------------------- LOOP: cpu time 7.7428: real time 0.4862 eigenvalue-minimisations : 512 total energy-change (2. order) :-0.5762997E-02 (-0.1479914E-03) number of electron 11.0000001 magnetization augmentation part 4.6725584 magnetization Broyden mixing: rms(total) = 0.80165E-01 rms(broyden)= 0.79772E-01 rms(prec ) = 0.19079E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9926 2.8901 2.8901 2.7008 2.5316 1.7204 1.3500 1.3500 1.0178 0.9519 0.6678 0.6678 0.5062 0.5062 0.6034 0.6034 0.5704 0.4421 0.4421 0.4460 0.4460 0.3478 0.3478 0.2914 0.2626 0.2626 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 103.27086567 Ewald energy TEWEN = -1061.13304792 -Hartree energ DENC = -254.49533632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.21595594 PAW double counting = 1520.36835936 -1499.17708722 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -167.28689251 atomic energy EATOM = 1321.61546807 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -9.62171493 eV energy without entropy = -9.62171493 energy(sigma->0) = -9.62171493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- POTLOK: cpu time 0.4289: real time 0.0268 SETDIJ: cpu time 3.3075: real time 0.2067 EDDAV: cpu time 3.3605: real time 0.2104 BZINTS: Fermi energy: 7.608953; 11.000000 electrons Band energy:-167.265528; BLOECHL correction: -0.608117 DOS: cpu time 0.0130: real time 0.0009 CHARGE: cpu time 0.6109: real time 0.0382 MIXING: cpu time 0.0390: real time 0.0024 -------------------------------------------- LOOP: cpu time 7.7768: real time 0.4864 eigenvalue-minimisations : 512 total energy-change (2. order) : 0.5362738E-02 (-0.8006628E-05) number of electron 11.0000001 magnetization augmentation part 4.6706354 magnetization Broyden mixing: rms(total) = 0.70474E-01 rms(broyden)= 0.70461E-01 rms(prec ) = 0.17219E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9647 2.8896 2.8896 2.6938 2.5370 1.5857 1.3280 1.3280 1.0148 0.6674 0.6674 0.9374 0.5538 0.5538 0.4958 0.4958 0.5972 0.5972 0.5673 0.4489 0.4489 0.3478 0.3478 0.2633 0.2633 0.2818 0.2818 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 103.27086567 Ewald energy TEWEN = -1061.13304792 -Hartree energ DENC = -254.51374772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.21680943 PAW double counting = 1520.73208860 -1499.53926046 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -167.26552786 atomic energy EATOM = 1321.61546807 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -9.61635219 eV energy without entropy = -9.61635219 energy(sigma->0) = -9.61635219 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- POTLOK: cpu time 0.4299: real time 0.0269 SETDIJ: cpu time 3.3065: real time 0.2067 EDDAV: cpu time 2.8556: real time 0.1784 BZINTS: Fermi energy: 7.608786; 11.000000 electrons Band energy:-167.279179; BLOECHL correction: -0.609955 DOS: cpu time 0.0130: real time 0.0009 CHARGE: cpu time 0.6109: real time 0.0382 MIXING: cpu time 0.0390: real time 0.0025 -------------------------------------------- LOOP: cpu time 7.2709: real time 0.4545 eigenvalue-minimisations : 400 total energy-change (2. order) :-0.1820873E-02 (-0.4253367E-06) number of electron 11.0000001 magnetization augmentation part 4.6715901 magnetization Broyden mixing: rms(total) = 0.70487E-01 rms(broyden)= 0.70483E-01 rms(prec ) = 0.17256E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0111 2.9208 2.9208 2.6620 2.6109 1.3533 1.7681 1.0024 1.0024 1.0415 1.0415 1.0002 0.6682 0.6682 0.8680 0.5798 0.5798 0.5370 0.5370 0.5767 0.5767 0.4357 0.4357 0.3478 0.3478 0.2919 0.2625 0.2625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 103.27086567 Ewald energy TEWEN = -1061.13304792 -Hartree energ DENC = -254.49916896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.21624146 PAW double counting = 1520.46535682 -1499.27470890 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -167.27917931 atomic energy EATOM = 1321.61546807 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -9.61817306 eV energy without entropy = -9.61817306 energy(sigma->0) = -9.61817306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- POTLOK: cpu time 0.4289: real time 0.0269 SETDIJ: cpu time 3.3075: real time 0.2067 EDDAV: cpu time 2.2347: real time 0.1400 BZINTS: Fermi energy: 7.608781; 11.000000 electrons Band energy:-167.279101; BLOECHL correction: -0.610134 DOS: cpu time 0.0160: real time 0.0009 CHARGE: cpu time 0.6089: real time 0.0382 MIXING: cpu time 0.0470: real time 0.0026 -------------------------------------------- LOOP: cpu time 6.6580: real time 0.4161 eigenvalue-minimisations : 272 total energy-change (2. order) :-0.1650866E-03 (-0.6691638E-07) number of electron 11.0000001 magnetization augmentation part 4.6716121 magnetization Broyden mixing: rms(total) = 0.71088E-01 rms(broyden)= 0.71088E-01 rms(prec ) = 0.17378E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9925 2.9270 2.9270 2.6825 2.5689 1.6768 1.8084 0.9981 0.9981 1.0816 1.0816 0.9985 0.6684 0.6684 0.8221 0.5750 0.5750 0.5410 0.5410 0.5721 0.5721 0.4357 0.4357 0.3478 0.3478 0.2919 0.2625 0.2625 0.1237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 103.27086567 Ewald energy TEWEN = -1061.13304792 -Hartree energ DENC = -254.49953897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.21628550 PAW double counting = 1520.46979179 -1499.27906162 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -167.27910066 atomic energy EATOM = 1321.61546807 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -9.61833815 eV energy without entropy = -9.61833815 energy(sigma->0) = -9.61833815 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- POTLOK: cpu time 0.4289: real time 0.0269 SETDIJ: cpu time 3.3155: real time 0.2068 EDDAV: cpu time 2.4156: real time 0.1510 BZINTS: Fermi energy: 7.608780; 11.000000 electrons Band energy:-167.279114; BLOECHL correction: -0.610141 DOS: cpu time 0.0140: real time 0.0009 -------------------------------------------- LOOP: cpu time 6.1791: real time 0.3864 eigenvalue-minimisations : 304 total energy-change (2. order) : 0.2174719E-05 (-0.1899801E-08) number of electron 11.0000001 magnetization augmentation part 4.6716121 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 103.27086567 Ewald energy TEWEN = -1061.13304792 -Hartree energ DENC = -254.49952491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.21628968 PAW double counting = 1520.46915566 -1499.27842788 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -167.27911434 atomic energy EATOM = 1321.61546807 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -9.61833598 eV energy without entropy = -9.61833598 energy(sigma->0) = -9.61833598 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9339 (the norm of the test charge is 1.0000) 1 -46.2075 E-fermi : 7.6088 XC(G=0): -12.8306 alpha+bet :-14.9690 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.0207 2.00000 2 -31.0199 2.00000 3 -30.9427 2.00000 4 -0.6794 2.00000 5 6.3648 2.00000 6 6.4043 2.83107 7 6.4054 1.31241 8 8.4278 0.00000 9 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Average memory used (kb): 0. Minor page faults: 15810 Major page faults: 74 Voluntary context switches: 1133