vasp.5.3.5 31Mar14 (build Sep 19 2014 09:35:15) complex executed on LinuxIFC date 2015.04.24 21:57:37 running on 4 total cores distrk: each k-point on 4 cores, 1 groups distr: one band on NCORES_PER_BAND= 1 cores, 4 groups -------------------------------------------------------------------------------------------------------- INCAR: POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE C 08Apr2002 VRHFIN =C: s2p2 LEXCH = PE EATOM = 147.1560 eV, 10.8157 Ry TITEL = PAW_PBE C 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 12.011; ZVAL = 4.000 mass and valenz RCORE = 1.500 outmost cutoff radius RWIGS = 1.630; RWIGS = 0.863 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 644.873 DEXC = 0.000 RMAX = 1.529 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.501 radius for radial grids RDEPT = 1.300 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -273.3789 2.0000 2 0 0.50 -13.7508 2.0000 2 1 0.50 -5.2854 2.0000 3 2 1.50 -5.4423 0.0000 Description l E TYP RCUT TYP RCUT 0 -13.7508458 23 1.200 0 -8.2022199 23 1.200 1 -5.2854383 23 1.500 1 34.0145650 23 1.500 2 -5.4423304 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 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 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) POSCAR: C O positions 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 0.500 0.500 0.412- 2 1.36 2 0.500 0.500 0.588- 1 1.36 LATTYP: Found a simple tetragonal cell. ALAT = 6.5000000000 C/A-ratio = 1.1846153846 Lattice vectors: A1 = ( 6.5000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 6.5000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 7.7000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 8 space group operations (whereof 8 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_4v. Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 8 space group operations (whereof 8 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_4v. KPOINTS: KPOINTS created by Atomic Simulation Env 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 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 1.000000 90.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 3 1.000000 180.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 4 1.000000 90.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 5 -1.000000 180.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 6 -1.000000 180.000000 0.707107 0.707107 0.000000 0.000000 0.000000 0.000000 7 -1.000000 180.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 -1.000000 180.000000 0.707107 -0.707107 0.000000 0.000000 0.000000 0.000000 Subroutine IBZKPT returns following result: =========================================== Found 1 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 12 number of dos NEDOS = 301 number of ions NIONS = 2 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 88200 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 3716 dimension x,y,z NGX = 42 NGY = 42 NGZ = 50 dimension x,y,z NGXF= 84 NGYF= 84 NGZF= 100 support grid NGXF= 84 NGYF= 84 NGZF= 100 ions per type = 1 1 NGX,Y,Z is equivalent to a cutoff of 10.74, 10.74, 10.80 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.48, 21.48, 21.59 a.u. I would recommend the setting: dimension x,y,z NGX = 42 NGY = 42 NGZ = 50 SYSTEM = unknown system POSCAR = C O 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 = 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 METAGGA= F non-selfconsistent MetaGGA calc. Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 10.60 10.60 12.56*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-03 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 = 2 max onsite mixed and CHGCAR VOSKOWN= 0 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 Ionic relaxation EDIFFG = 0.1E-02 stopping-criterion for IOM NSW = 20 number of steps for IOM NBLOCK = 1; KBLOCK = 20 inner block; outer block IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 1 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 11 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 =****** mass= -0.966E-27a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 12.01 16.00 Ionic Valenz ZVAL = 4.00 6.00 Atomic Wigner-Seitz radii RWIGS = -1.00 -1.00 virtual crystal weights VCA = 1.00 1.00 NELECT = 10.0000 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 = 0.0010 energy-eigenvalue tresh-hold EBREAK = 0.21E-05 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 162.66 1097.70 Fermi-wavevector in a.u.,A,eV,Ry = 0.512825 0.969098 3.578186 0.262989 Thomas-Fermi vector in A = 1.526998 Write flags LWAVE = T write 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 -------------------------------------------------------------------------------------------------------- conjugate gradient relaxation of ions 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 7 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) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 325.33 direct lattice vectors reciprocal lattice vectors 6.500000000 0.000000000 0.000000000 0.153846154 0.000000000 0.000000000 0.000000000 6.500000000 0.000000000 0.000000000 0.153846154 0.000000000 0.000000000 0.000000000 7.700000000 0.000000000 0.000000000 0.129870130 length of vectors 6.500000000 6.500000000 7.700000000 0.153846154 0.153846154 0.129870130 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env 0.00000000 0.00000000 0.00000000 1.000 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env 0.00000000 0.00000000 0.00000000 1.000 position of ions in fractional coordinates (direct lattice) 0.50000000 0.50000000 0.41163636 0.50000000 0.50000000 0.58836364 position of ions in cartesian coordinates (Angst): 3.25000000 3.25000000 3.16960000 3.25000000 3.25000000 4.53040000 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 5957 maximum and minimum number of plane-waves per node : 5957 5957 maximum number of plane-waves: 5957 maximum index in each direction: IXMAX= 10 IYMAX= 10 IZMAX= 12 IXMIN= -10 IYMIN= -10 IZMIN= -12 NGX is ok and might be reduce to 42 NGY is ok and might be reduce to 42 NGZ is ok and might be reduce to 50 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 51227. kBytes ======================================================================== base : 30000. kBytes nonl-proj : 953. kBytes fftplans : 6407. kBytes grid : 13575. kBytes one-center: 6. kBytes wavefun : 286. kBytes INWAV: cpu time 0.00: real time 0.00 Broyden mixing: mesh for mixing (old mesh) NGX = 21 NGY = 21 NGZ = 25 (NGX = 84 NGY = 84 NGZ =100) gives a total of 11025 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 10.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 854 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.258 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 FEWALD executed in parallel FEWALD: cpu time 0.00: real time 0.00 ----------------------------------------- Iteration 1( 1) --------------------------------------- POTLOK: cpu time 0.22: real time 0.22 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.07: real time 0.07 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 0.29: real time 0.29 eigenvalue-minimisations : 24 total energy-change (2. order) : 0.8597799E+02 (-0.2404154E+03) number of electron 10.0000000 magnetization augmentation part 10.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = -37.82129582 -Hartree energ DENC = -445.23952539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 38.34947979 PAW double counting = 455.07152327 -457.43959975 entropy T*S EENTRO = 0.01830378 eigenvalues EBANDS = -47.69445420 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = 85.97799322 eV energy without entropy = 85.95968945 energy(sigma->0) = 85.97189196 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- EDDAV: cpu time 0.11: real time 0.11 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 0.11: real time 0.11 eigenvalue-minimisations : 40 total energy-change (2. order) :-0.8422290E+02 (-0.8302825E+02) number of electron 10.0000000 magnetization augmentation part 10.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = -37.82129582 -Hartree energ DENC = -445.23952539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 38.34947979 PAW double counting = 455.07152327 -457.43959975 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -131.91065102 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = 1.75508844 eV energy without entropy = 1.74349263 energy(sigma->0) = 1.75122317 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- EDDAV: cpu time 0.09: real time 0.09 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 0.09: real time 0.09 eigenvalue-minimisations : 32 total energy-change (2. order) :-0.1538017E+02 (-0.1536003E+02) number of electron 10.0000000 magnetization augmentation part 10.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = -37.82129582 -Hartree energ DENC = -445.23952539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 38.34947979 PAW double counting = 455.07152327 -457.43959975 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -147.29082331 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -13.62508386 eV energy without entropy = -13.63667967 energy(sigma->0) = -13.62894913 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- EDDAV: cpu time 0.09: real time 0.09 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 0.09: real time 0.09 eigenvalue-minimisations : 32 total energy-change (2. order) :-0.1547804E+00 (-0.1547404E+00) number of electron 10.0000000 magnetization augmentation part 10.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = -37.82129582 -Hartree energ DENC = -445.23952539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 38.34947979 PAW double counting = 455.07152327 -457.43959975 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -147.44560373 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -13.77986428 eV energy without entropy = -13.79146009 energy(sigma->0) = -13.78372955 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- EDDAV: cpu time 0.08: real time 0.08 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.11: real time 0.11 eigenvalue-minimisations : 24 total energy-change (2. order) :-0.1686231E-02 (-0.1686229E-02) number of electron 10.0000023 magnetization augmentation part 0.6545793 magnetization Broyden mixing: rms(total) = 0.60460E+00 rms(broyden)= 0.60303E+00 rms(prec ) = 0.90478E+00 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = -37.82129582 -Hartree energ DENC = -445.23952539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 38.34947979 PAW double counting = 455.07152327 -457.43959975 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -147.44728996 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -13.78155051 eV energy without entropy = -13.79314632 energy(sigma->0) = -13.78541578 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- POTLOK: cpu time 0.21: real time 0.21 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.07: real time 0.07 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.32: real time 0.32 eigenvalue-minimisations : 24 total energy-change (2. order) : 0.3320499E+00 (-0.1110419E+01) number of electron 10.0000016 magnetization augmentation part 0.4984261 magnetization Broyden mixing: rms(total) = 0.46643E+00 rms(broyden)= 0.46575E+00 rms(prec ) = 0.68306E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5932 0.5932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = -37.82129582 -Hartree energ DENC = -457.03076024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 39.02398591 PAW double counting = 531.36985596 -533.83491922 entropy T*S EENTRO = 0.04141543 eigenvalues EBANDS = -135.93134413 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -13.44950057 eV energy without entropy = -13.49091601 energy(sigma->0) = -13.46330572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- POTLOK: cpu time 0.20: real time 0.20 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.07: real time 0.07 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.31: real time 0.31 eigenvalue-minimisations : 24 total energy-change (2. order) : 0.2805287E+00 (-0.3168564E+00) number of electron 10.0000019 magnetization augmentation part 0.5668055 magnetization Broyden mixing: rms(total) = 0.18920E+00 rms(broyden)= 0.18907E+00 rms(prec ) = 0.23791E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4901 2.4149 0.5653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = -37.82129582 -Hartree energ DENC = -453.47941057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 38.83295265 PAW double counting = 547.20068511 -549.55766500 entropy T*S EENTRO = 0.01159613 eigenvalues EBANDS = -139.08939596 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -13.16897192 eV energy without entropy = -13.18056805 energy(sigma->0) = -13.17283730 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- POTLOK: cpu time 0.20: real time 0.20 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.07: real time 0.07 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.32: real time 0.32 eigenvalue-minimisations : 24 total energy-change (2. order) : 0.3295865E-01 (-0.1828739E-01) number of electron 10.0000019 magnetization augmentation part 0.5669586 magnetization Broyden mixing: rms(total) = 0.38865E-01 rms(broyden)= 0.38792E-01 rms(prec ) = 0.59690E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2730 0.5720 0.8220 2.4251 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = -37.82129582 -Hartree energ DENC = -456.07916232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 39.00761130 PAW double counting = 619.28647934 -621.55312898 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -136.72167414 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -13.13601327 eV energy without entropy = -13.14760908 energy(sigma->0) = -13.13987854 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- POTLOK: cpu time 0.20: real time 0.20 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.08: real time 0.08 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.33: real time 0.33 eigenvalue-minimisations : 28 total energy-change (2. order) : 0.1033258E-02 (-0.1447805E-02) number of electron 10.0000018 magnetization augmentation part 0.5620493 magnetization Broyden mixing: rms(total) = 0.12857E-01 rms(broyden)= 0.12827E-01 rms(prec ) = 0.20413E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4691 0.5713 0.9300 2.1876 2.1876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = -37.82129582 -Hartree energ DENC = -456.45370854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 39.02200526 PAW double counting = 619.41445177 -621.68022989 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -136.36136014 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -13.13498001 eV energy without entropy = -13.14657582 energy(sigma->0) = -13.13884528 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- POTLOK: cpu time 0.21: real time 0.22 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.08: real time 0.08 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.34: real time 0.34 eigenvalue-minimisations : 24 total energy-change (2. order) :-0.2002191E-02 (-0.1709769E-03) number of electron 10.0000018 magnetization augmentation part 0.5615178 magnetization Broyden mixing: rms(total) = 0.33629E-02 rms(broyden)= 0.33536E-02 rms(prec ) = 0.84045E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3821 2.4417 2.0813 0.5710 0.9082 0.9082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = -37.82129582 -Hartree energ DENC = -456.66575562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 39.02618697 PAW double counting = 618.65525290 -620.91466576 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -136.16186221 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -13.13698220 eV energy without entropy = -13.14857801 energy(sigma->0) = -13.14084747 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- POTLOK: cpu time 0.21: real time 0.21 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.07: real time 0.07 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.04: real time 0.04 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.32: real time 0.32 eigenvalue-minimisations : 24 total energy-change (2. order) :-0.8105178E-03 (-0.1310874E-04) number of electron 10.0000018 magnetization augmentation part 0.5615456 magnetization Broyden mixing: rms(total) = 0.23840E-02 rms(broyden)= 0.23835E-02 rms(prec ) = 0.59437E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5049 2.4877 2.4877 0.5712 0.9391 1.2718 1.2718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = -37.82129582 -Hartree energ DENC = -456.72343054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 39.02824545 PAW double counting = 618.57896324 -620.83702576 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -136.10840664 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -13.13779272 eV energy without entropy = -13.14938853 energy(sigma->0) = -13.14165799 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- POTLOK: cpu time 0.22: real time 0.22 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.08: real time 0.08 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.04: real time 0.04 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.35: real time 0.35 eigenvalue-minimisations : 24 total energy-change (2. order) :-0.1409627E-02 (-0.2398420E-04) number of electron 10.0000018 magnetization augmentation part 0.5614641 magnetization Broyden mixing: rms(total) = 0.10764E-02 rms(broyden)= 0.10762E-02 rms(prec ) = 0.21601E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6431 3.5893 2.4385 1.9407 0.5711 0.9537 1.0041 1.0041 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = -37.82129582 -Hartree energ DENC = -456.78604135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 39.03022367 PAW double counting = 617.74350033 -620.00115143 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -136.04959510 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -13.13920234 eV energy without entropy = -13.15079816 energy(sigma->0) = -13.14306761 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- POTLOK: cpu time 0.21: real time 0.21 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.07: real time 0.07 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.33: real time 0.33 eigenvalue-minimisations : 24 total energy-change (2. order) :-0.3444684E-03 (-0.3824408E-05) number of electron 10.0000018 magnetization augmentation part 0.5614562 magnetization Broyden mixing: rms(total) = 0.66829E-03 rms(broyden)= 0.66810E-03 rms(prec ) = 0.11767E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9926 5.1311 2.9948 2.3112 1.9591 0.5711 0.9402 1.0166 1.0166 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = -37.82129582 -Hartree energ DENC = -456.79342171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 39.03042274 PAW double counting = 617.72626473 -619.98404441 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -136.04262969 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -13.13954681 eV energy without entropy = -13.15114262 energy(sigma->0) = -13.14341208 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- POTLOK: cpu time 0.22: real time 0.22 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.07: real time 0.07 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.33: real time 0.33 eigenvalue-minimisations : 24 total energy-change (2. order) :-0.1970410E-03 (-0.3049639E-05) number of electron 10.0000018 magnetization augmentation part 0.5614819 magnetization Broyden mixing: rms(total) = 0.28802E-03 rms(broyden)= 0.28791E-03 rms(prec ) = 0.44838E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8413 5.1777 2.9017 2.3665 1.9278 0.5711 1.0076 1.0076 0.9439 0.6678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = -37.82129582 -Hartree energ DENC = -456.77730390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 39.02929388 PAW double counting = 617.90120853 -620.15922034 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -136.05758356 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -13.13974385 eV energy without entropy = -13.15133967 energy(sigma->0) = -13.14360912 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- POTLOK: cpu time 0.21: real time 0.21 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.07: real time 0.07 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 0.28: real time 0.28 eigenvalue-minimisations : 24 total energy-change (2. order) :-0.4096035E-05 (-0.5935249E-07) number of electron 10.0000018 magnetization augmentation part 0.5614819 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = -37.82129582 -Hartree energ DENC = -456.77620948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 39.02930534 PAW double counting = 617.93000275 -620.18797194 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -136.05873614 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -13.13974795 eV energy without entropy = -13.15134376 energy(sigma->0) = -13.14361322 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7215 (the norm of the test charge is 1.0000) 1 -62.2261 2 -82.3682 E-fermi : -8.7519 XC(G=0): -1.7897 alpha+bet : -0.5383 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.9351 2.00000 2 -13.8071 2.00000 3 -9.6835 2.00000 4 -9.6835 2.00000 5 -8.9202 2.00000 6 -3.3910 -0.00000 7 -3.3910 -0.00000 8 -0.2866 0.00000 9 1.6255 0.00000 10 2.0924 0.00000 11 2.6375 0.00000 12 3.0550 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.421 13.864 0.000 0.014 0.000 -0.000 -0.044 -0.000 13.864 18.444 0.000 0.019 0.000 -0.000 -0.058 -0.000 0.000 0.000 -4.596 -0.000 -0.000 9.016 0.000 0.000 0.014 0.019 -0.000 -4.578 0.000 0.000 8.977 -0.000 0.000 0.000 -0.000 0.000 -4.596 0.000 -0.000 9.016 -0.000 -0.000 9.016 0.000 0.000 -19.837 -0.000 -0.000 -0.044 -0.058 0.000 8.977 -0.000 -0.000 -19.748 0.000 -0.000 -0.000 0.000 -0.000 9.016 -0.000 0.000 -19.837 total augmentation occupancy for first ion, spin component: 1 3.792 -1.251 0.000 0.951 0.000 0.000 0.160 0.000 -1.251 0.817 0.000 -0.904 0.000 0.000 -0.103 0.000 0.000 0.000 0.627 0.000 0.000 0.034 0.000 0.000 0.951 -0.904 0.000 1.564 -0.000 -0.000 0.120 0.000 0.000 0.000 0.000 -0.000 0.627 0.000 0.000 0.034 0.000 0.000 0.034 -0.000 0.000 0.002 0.000 0.000 0.160 -0.103 -0.000 0.120 0.000 0.000 0.013 0.000 -0.000 0.000 0.000 0.000 0.034 0.000 0.000 0.002 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- CHARGE: cpu time 0.04: real time 0.04 FORLOC: cpu time 0.01: real time 0.01 FORNL : cpu time 0.00: real time 0.00 STRESS: cpu time 0.04: real time 0.04 FORCOR: cpu time 0.20: real time 0.20 FORHAR: cpu time 0.05: real time 0.05 MIXING: cpu time 0.01: real time 0.01 OFIELD: cpu time 0.00: real time 0.00 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1.34314 1.34314 1.34314 Ewald -83.90377 -83.90377 129.98626 0.00000 -0.00000 0.00000 Hartree 127.94097 127.94097 200.87752 -0.00000 -0.00000 -0.00000 E(xc) -42.54967 -42.54967 -41.52206 -0.00000 -0.00000 -0.00000 Local -177.03879 -177.03879 -456.04462 0.00000 -0.00000 0.00000 n-local -16.02897 -16.02897 -23.70827 0.00000 -0.00000 0.00000 augment 6.01298 6.01298 5.90225 -0.00000 0.00000 0.00000 Kinetic 183.44546 183.44548 166.52025 -0.00000 -0.00000 -0.00000 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -0.77863 -0.77863 -16.64553 0.00000 0.00000 -0.00000 in kB -3.83466 -3.83466 -81.97675 0.00000 0.00000 -0.00000 external pressure = -29.88 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 325.33 direct lattice vectors reciprocal lattice vectors 6.500000000 0.000000000 0.000000000 0.153846154 0.000000000 0.000000000 0.000000000 6.500000000 0.000000000 0.000000000 0.153846154 0.000000000 0.000000000 0.000000000 7.700000000 0.000000000 0.000000000 0.129870130 length of vectors 6.500000000 6.500000000 7.700000000 0.153846154 0.153846154 0.129870130 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.540E-13 0.617E-13 0.169E+03 -.134E-16 -.480E-16 -.183E+03 0.000E+00 0.000E+00 0.261E+02 -.964E-14 -.131E-13 0.220E-02 0.294E-12 -.103E-11 -.149E+03 0.536E-16 0.174E-15 0.183E+03 0.000E+00 0.000E+00 -.453E+02 -.405E-13 -.651E-13 -.110E-01 ----------------------------------------------------------------------------------------------- 0.348E-12 -.970E-12 0.192E+02 0.402E-16 0.126E-15 0.000E+00 0.000E+00 0.000E+00 -.192E+02 -.501E-13 -.781E-13 -.885E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.25000 3.25000 3.16960 0.000000 0.000000 11.776562 3.25000 3.25000 4.53040 0.000000 0.000000 -11.776562 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.001747 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -13.13974795 eV energy without entropy= -13.15134376 energy(sigma->0) = -13.14361322 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.20: real time 0.20 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.04: real time 0.04 FEWALD executed in parallel FEWALD: cpu time 0.00: real time 0.00 ORTHCH: cpu time 0.00: real time 0.00 LOOP+: cpu time 5.05: real time 5.05 ----------------------------------------- Iteration 2( 1) --------------------------------------- POTLOK: cpu time 0.24: real time 0.24 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.07: real time 0.07 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.35: real time 0.35 eigenvalue-minimisations : 24 total energy-change (2. order) : 0.9067983E+03 (-0.2871832E+03) number of electron 10.0000012 magnetization augmentation part 1.6018092 magnetization Broyden mixing: rms(total) = 0.27014E+02 rms(broyden)= 0.27013E+02 rms(prec ) = 0.27050E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = 1245.13941970 -Hartree energ DENC = -616.60305627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 44.43333571 PAW double counting = 617.97428135 -620.23208799 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -357.79845971 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = 893.65859013 eV energy without entropy = 893.64699432 energy(sigma->0) = 893.65472486 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 2) --------------------------------------- POTLOK: cpu time 0.23: real time 0.24 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.08: real time 0.08 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.36: real time 0.36 eigenvalue-minimisations : 28 total energy-change (2. order) :-0.3290165E+01 (-0.9939610E+01) number of electron 10.0000015 magnetization augmentation part 1.6536388 magnetization Broyden mixing: rms(total) = 0.92345E+01 rms(broyden)= 0.92337E+01 rms(prec ) = 0.93211E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5044 1.5044 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = 1245.13941970 -Hartree energ DENC = -615.44941627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 44.54330543 PAW double counting = 31996.65773954 -32001.92961532 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -359.33816578 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = 890.36842465 eV energy without entropy = 890.35682884 energy(sigma->0) = 890.36455938 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 3) --------------------------------------- POTLOK: cpu time 0.21: real time 0.21 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.11: real time 0.11 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.07: real time 0.07 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.41: real time 0.41 eigenvalue-minimisations : 24 total energy-change (2. order) : 0.6305794E+01 (-0.1131571E+01) number of electron 10.0000015 magnetization augmentation part 1.5871833 magnetization Broyden mixing: rms(total) = 0.22657E+01 rms(broyden)= 0.22656E+01 rms(prec ) = 0.23079E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2745 1.2745 1.2745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = 1245.13941970 -Hartree energ DENC = -637.07700960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 46.13296215 PAW double counting = 66202.40854756 -66211.98746481 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -328.68739354 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = 896.67421880 eV energy without entropy = 896.66262299 energy(sigma->0) = 896.67035353 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 4) --------------------------------------- POTLOK: cpu time 0.43: real time 0.43 SETDIJ: cpu time 0.01: real time 0.01 EDDAV: cpu time 0.13: real time 0.13 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.07: real time 0.07 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.66: real time 0.66 eigenvalue-minimisations : 28 total energy-change (2. order) : 0.2337905E+00 (-0.1197594E-01) number of electron 10.0000015 magnetization augmentation part 1.5840780 magnetization Broyden mixing: rms(total) = 0.10074E+01 rms(broyden)= 0.10074E+01 rms(prec ) = 0.10627E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7937 0.9936 1.7788 2.6086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = 1245.13941970 -Hartree energ DENC = -630.52316703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 45.98602860 PAW double counting = 55759.26693009 -55769.19457809 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -334.51178131 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = 896.90800930 eV energy without entropy = 896.89641349 energy(sigma->0) = 896.90414403 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 5) --------------------------------------- POTLOK: cpu time 0.34: real time 0.34 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.10: real time 0.10 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.05: real time 0.05 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.50: real time 0.50 eigenvalue-minimisations : 28 total energy-change (2. order) : 0.3297351E+00 (-0.3830709E-01) number of electron 10.0000015 magnetization augmentation part 1.5639993 magnetization Broyden mixing: rms(total) = 0.82669E+00 rms(broyden)= 0.82664E+00 rms(prec ) = 0.82941E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5162 2.3966 1.5177 1.1836 0.9670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = 1245.13941970 -Hartree energ DENC = -620.28186680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 46.08549911 PAW double counting = 42266.22995299 -42277.49843366 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -343.18198431 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = 897.23774436 eV energy without entropy = 897.22614855 energy(sigma->0) = 897.23387909 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 6) --------------------------------------- POTLOK: cpu time 0.23: real time 0.23 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.09: real time 0.09 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.37: real time 0.37 eigenvalue-minimisations : 32 total energy-change (2. order) :-0.1004424E-01 (-0.3719804E-02) number of electron 10.0000015 magnetization augmentation part 1.5615287 magnetization Broyden mixing: rms(total) = 0.14037E+00 rms(broyden)= 0.14035E+00 rms(prec ) = 0.15070E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7847 2.5438 2.5438 1.7029 0.9886 1.1442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = 1245.13941970 -Hartree energ DENC = -621.56854817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 46.14414782 PAW double counting = 47568.04583332 -47579.29172391 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -341.98658598 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = 897.22770012 eV energy without entropy = 897.21610431 energy(sigma->0) = 897.22383485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 7) --------------------------------------- POTLOK: cpu time 0.21: real time 0.21 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.11: real time 0.11 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.36: real time 0.36 eigenvalue-minimisations : 28 total energy-change (2. order) :-0.2166846E-03 (-0.1240688E-02) number of electron 10.0000015 magnetization augmentation part 1.5621036 magnetization Broyden mixing: rms(total) = 0.98209E-02 rms(broyden)= 0.98178E-02 rms(prec ) = 0.26908E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7365 2.9404 1.8098 1.8098 1.8437 1.0077 1.0077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = 1245.13941970 -Hartree energ DENC = -618.84749784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 46.06832705 PAW double counting = 47380.06968379 -47391.20654813 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -344.74105848 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = 897.22748344 eV energy without entropy = 897.21588763 energy(sigma->0) = 897.22361817 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 8) --------------------------------------- POTLOK: cpu time 0.22: real time 0.22 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.07: real time 0.07 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.33: real time 0.33 eigenvalue-minimisations : 24 total energy-change (2. order) :-0.3906150E-02 (-0.5205190E-03) number of electron 10.0000015 magnetization augmentation part 1.5622003 magnetization Broyden mixing: rms(total) = 0.88619E-01 rms(broyden)= 0.88618E-01 rms(prec ) = 0.89664E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8047 3.4916 2.5819 1.6902 0.9663 1.0515 1.4258 1.4258 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = 1245.13941970 -Hartree energ DENC = -617.73110033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 46.03750350 PAW double counting = 47153.46555117 -47164.56863559 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -345.86431851 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = 897.22357729 eV energy without entropy = 897.21198148 energy(sigma->0) = 897.21971202 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 9) --------------------------------------- POTLOK: cpu time 0.23: real time 0.23 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.07: real time 0.07 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.34: real time 0.34 eigenvalue-minimisations : 24 total energy-change (2. order) :-0.1822218E-02 (-0.1417821E-03) number of electron 10.0000015 magnetization augmentation part 1.5620255 magnetization Broyden mixing: rms(total) = 0.24781E-01 rms(broyden)= 0.24781E-01 rms(prec ) = 0.25640E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8503 3.8846 2.5140 1.9151 1.9151 1.3249 1.3249 0.9257 0.9980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = 1245.13941970 -Hartree energ DENC = -617.61612656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 46.03377317 PAW double counting = 47823.46844403 -47834.55400469 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -345.99490792 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = 897.22175507 eV energy without entropy = 897.21015926 energy(sigma->0) = 897.21788980 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 10) --------------------------------------- POTLOK: cpu time 0.22: real time 0.22 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.08: real time 0.08 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.34: real time 0.34 eigenvalue-minimisations : 24 total energy-change (2. order) :-0.9894186E-03 (-0.9531939E-04) number of electron 10.0000015 magnetization augmentation part 1.5620166 magnetization Broyden mixing: rms(total) = 0.60593E-02 rms(broyden)= 0.60592E-02 rms(prec ) = 0.66489E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1371 6.1156 3.1174 2.4630 1.5950 1.5950 0.9668 0.9668 1.2072 1.2072 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = 1245.13941970 -Hartree energ DENC = -617.51995595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 46.02961774 PAW double counting = 47597.49945997 -47608.59396423 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -346.07896892 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = 897.22076565 eV energy without entropy = 897.20916984 energy(sigma->0) = 897.21690038 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 11) --------------------------------------- POTLOK: cpu time 0.22: real time 0.22 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.07: real time 0.07 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.33: real time 0.33 eigenvalue-minimisations : 24 total energy-change (2. order) :-0.3202836E-03 (-0.5289591E-04) number of electron 10.0000015 magnetization augmentation part 1.5620196 magnetization Broyden mixing: rms(total) = 0.50529E-02 rms(broyden)= 0.50528E-02 rms(prec ) = 0.51582E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.3181 6.9253 3.4795 2.8993 2.4309 1.7787 1.3405 1.3405 1.0052 0.9982 0.9830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = 1245.13941970 -Hartree energ DENC = -617.50383256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 46.02842383 PAW double counting = 47566.30031668 -47577.40069452 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -346.08834511 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = 897.22044537 eV energy without entropy = 897.20884956 energy(sigma->0) = 897.21658010 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 12) --------------------------------------- POTLOK: cpu time 0.26: real time 0.27 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.08: real time 0.08 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 0.35: real time 0.35 eigenvalue-minimisations : 24 total energy-change (2. order) :-0.4480063E-04 (-0.9429560E-05) number of electron 10.0000015 magnetization augmentation part 1.5620196 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = 1245.13941970 -Hartree energ DENC = -617.46108512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 46.02644997 PAW double counting = 47607.30495332 -47618.40457849 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -346.12991616 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = 897.22040057 eV energy without entropy = 897.20880476 energy(sigma->0) = 897.21653530 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7215 (the norm of the test charge is 1.0000) 1-111.0089 2-117.4652 E-fermi : -2.7728 XC(G=0): -3.2207 alpha+bet : -0.5383 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -47.6083 2.00000 2 -47.6083 2.00000 3 -44.5365 2.00000 4 -30.3706 2.00000 5 -2.9412 2.00000 6 -1.6592 -0.00000 7 -1.5679 -0.00000 8 -1.5679 -0.00000 9 0.1038 -0.00000 10 0.4300 -0.00000 11 1.1376 -0.00000 12 2.7653 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.933 18.598 -0.000 0.120 -0.000 0.000 -0.417 0.000 18.598 24.824 -0.000 0.158 -0.000 0.000 -0.552 0.000 -0.000 -0.000 -7.043 -0.000 0.000 13.494 0.000 -0.000 0.120 0.158 -0.000 -6.924 -0.000 0.000 13.286 0.000 -0.000 -0.000 0.000 -0.000 -7.043 -0.000 0.000 13.494 0.000 0.000 13.494 0.000 -0.000 -28.137 -0.000 0.000 -0.417 -0.552 0.000 13.286 0.000 -0.000 -27.770 -0.000 0.000 0.000 -0.000 0.000 13.494 0.000 -0.000 -28.137 total augmentation occupancy for first ion, spin component: 1 241.695 ******* 0.000 15.921 -0.000 0.000 -4.056 -0.000 ******* 156.511 0.000 -11.855 -0.000 0.000 3.054 -0.000 0.000 0.000 1.118 0.000 0.000 -0.459 0.000 0.000 15.921 -11.855 0.000 1.646 0.000 0.000 -0.409 0.000 -0.000 0.000 0.000 0.000 1.118 0.000 -0.000 -0.459 0.000 0.000 -0.459 0.000 0.000 0.188 0.000 0.000 -4.056 3.054 0.000 -0.409 -0.000 0.000 0.103 0.000 0.000 -0.000 0.000 0.000 -0.459 0.000 0.000 0.188 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- CHARGE: cpu time 0.03: real time 0.03 FORLOC: cpu time 0.01: real time 0.01 FORNL : cpu time 0.00: real time 0.00 STRESS: cpu time 0.04: real time 0.04 FORCOR: cpu time 0.21: real time 0.21 FORHAR: cpu time 0.05: real time 0.05 MIXING: cpu time 0.01: real time 0.01 OFIELD: cpu time 0.00: real time 0.00 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1.34314 1.34314 1.34314 Ewald -80.46374 -80.46374 1406.06563 -0.00000 -0.00000 -0.00000 Hartree 218.25789 218.25789 180.95674 -0.00000 -0.00000 -0.00000 E(xc) -50.38594 -50.38594 -50.25262 -0.00000 0.00000 -0.00000 Local -302.49713 -302.49713 -261.24660 -0.00000 0.00000 -0.00000 n-local -19.44758 -19.44758 -44.74095 -0.00000 -0.00000 0.00000 augment 10.89638 10.89638 18.31925 -0.00000 0.00000 -0.00000 Kinetic 216.70581 216.70581 217.66679 0.00000 0.00000 -0.00000 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -5.59117 -5.59117 1468.11137 0.00000 0.00000 -0.00000 in kB -27.53571 -27.53571 7230.23057 0.00000 0.00000 -0.00000 external pressure = 2391.72 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 325.33 direct lattice vectors reciprocal lattice vectors 6.500000000 0.000000000 0.000000000 0.153846154 0.000000000 0.000000000 0.000000000 6.500000000 0.000000000 0.000000000 0.153846154 0.000000000 0.000000000 0.000000000 7.700000000 0.000000000 0.000000000 0.129870130 length of vectors 6.500000000 6.500000000 7.700000000 0.153846154 0.153846154 0.129870130 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.230E-12 0.824E-12 0.195E+03 0.415E-16 0.116E-15 -.685E+04 0.000E+00 -.129E-25 0.104E+03 -.241E-13 -.279E-13 0.103E-02 0.511E-12 0.445E-12 -.201E+03 -.128E-17 0.106E-16 0.685E+04 0.000E+00 0.194E-25 -.974E+02 -.536E-13 -.564E-13 0.506E-02 ----------------------------------------------------------------------------------------------- 0.741E-12 0.127E-11 -.634E+01 0.402E-16 0.126E-15 0.000E+00 0.000E+00 0.646E-26 0.633E+01 -.777E-13 -.842E-13 0.609E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.25000 3.25000 3.73773 0.000000 0.000000 -6555.846565 3.25000 3.25000 3.96227 0.000000 -0.000000 6555.846565 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.006487 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = 897.22040057 eV energy without entropy= 897.20880476 energy(sigma->0) = 897.21653530 d Force =-0.3717900E+04[-0.745E+04, 0.134E+02] d Energy =-0.9103601E+03-0.281E+04 d Force =-0.3998124E+04[-0.779E+04,-0.208E+03] d Ewald =-0.1282961E+04-0.272E+04 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.22: real time 0.22 -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: 910.360149 1 .order 3717.899610 -13.381298 7449.180519 (g-gl).g = 0.134E+02 g.g = 0.134E+02 gl.gl = 0.000E+00 g(Force) = 0.134E+02 g(Stress)= 0.000E+00 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.00179 (harmonic = 0.00179) maximal distance =0.00101873 next E = -13.151745 (d E = -0.01200) -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.05: real time 0.05 FEWALD executed in parallel FEWALD: cpu time 0.00: real time 0.00 ORTHCH: cpu time 0.00: real time 0.00 LOOP+: cpu time 5.33: real time 5.33 ----------------------------------------- Iteration 3( 1) --------------------------------------- POTLOK: cpu time 0.22: real time 0.22 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.07: real time 0.07 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.33: real time 0.33 eigenvalue-minimisations : 24 total energy-change (2. order) :-0.9120496E+03 (-0.2385871E+03) number of electron 10.0000019 magnetization augmentation part 0.6233348 magnetization Broyden mixing: rms(total) = 0.13098E+02 rms(broyden)= 0.13096E+02 rms(prec ) = 0.13181E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = -37.44799793 -Hartree energ DENC = -413.90157357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 38.42766494 PAW double counting = 47624.40864185 -47635.50735533 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -171.55370949 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -14.82917220 eV energy without entropy = -14.84076801 energy(sigma->0) = -14.83303747 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 2) --------------------------------------- POTLOK: cpu time 0.22: real time 0.22 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.10: real time 0.10 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.35: real time 0.35 eigenvalue-minimisations : 36 total energy-change (2. order) :-0.4012008E+01 (-0.1013130E+02) number of electron 10.0000022 magnetization augmentation part 0.6412150 magnetization Broyden mixing: rms(total) = 0.84987E+01 rms(broyden)= 0.84986E+01 rms(prec ) = 0.86005E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.7371 2.7371 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = -37.44799793 -Hartree energ DENC = -409.65514824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 37.35235844 PAW double counting = 20161.83908790 -20169.03122851 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -182.64340904 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -18.84118003 eV energy without entropy = -18.85277584 energy(sigma->0) = -18.84504530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 3) --------------------------------------- POTLOK: cpu time 0.21: real time 0.21 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.07: real time 0.07 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.33: real time 0.33 eigenvalue-minimisations : 24 total energy-change (2. order) :-0.3874312E+01 (-0.1272735E+02) number of electron 10.0000000 magnetization augmentation part 0.1860954 magnetization Broyden mixing: rms(total) = 0.23629E+01 rms(broyden)= 0.23606E+01 rms(prec ) = 0.38819E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5856 2.6701 0.5010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = -37.44799793 -Hartree energ DENC = -465.89536790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 40.10188557 PAW double counting = 550.24143536 -552.40444865 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -138.05615548 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -22.71549170 eV energy without entropy = -22.72708751 energy(sigma->0) = -22.71935697 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 4) --------------------------------------- POTLOK: cpu time 0.21: real time 0.21 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.09: real time 0.09 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.34: real time 0.34 eigenvalue-minimisations : 32 total energy-change (2. order) : 0.9673983E+01 (-0.6197455E+01) number of electron 10.0000016 magnetization augmentation part 0.5045130 magnetization Broyden mixing: rms(total) = 0.64212E+00 rms(broyden)= 0.63893E+00 rms(prec ) = 0.80630E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3040 2.5461 0.7975 0.5684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = -37.44799793 -Hartree energ DENC = -447.18318037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 39.11030649 PAW double counting = 489.93239851 -491.84398597 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -146.35420718 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -13.04150910 eV energy without entropy = -13.05310491 energy(sigma->0) = -13.04537437 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 5) --------------------------------------- POTLOK: cpu time 0.21: real time 0.21 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.11: real time 0.11 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.04: real time 0.04 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.36: real time 0.36 eigenvalue-minimisations : 32 total energy-change (2. order) :-0.1329339E+00 (-0.4871819E+00) number of electron 10.0000018 magnetization augmentation part 0.5746159 magnetization Broyden mixing: rms(total) = 0.17617E+00 rms(broyden)= 0.17480E+00 rms(prec ) = 0.28857E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2140 2.5248 0.8943 0.8943 0.5424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = -37.44799793 -Hartree energ DENC = -446.19350795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 38.83860495 PAW double counting = 604.92791819 -607.07229330 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -146.97232432 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -13.17444302 eV energy without entropy = -13.18603883 energy(sigma->0) = -13.17830829 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 6) --------------------------------------- POTLOK: cpu time 0.22: real time 0.23 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.10: real time 0.10 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.37: real time 0.37 eigenvalue-minimisations : 32 total energy-change (2. order) : 0.4171920E-01 (-0.2894108E-01) number of electron 10.0000018 magnetization augmentation part 0.5578328 magnetization Broyden mixing: rms(total) = 0.87187E-01 rms(broyden)= 0.87139E-01 rms(prec ) = 0.17509E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3722 2.4761 1.9715 0.5673 1.0483 0.7976 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = -37.44799793 -Hartree energ DENC = -450.21596151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 38.93368151 PAW double counting = 630.71377270 -632.94975774 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -142.91161819 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -13.13272381 eV energy without entropy = -13.14431963 energy(sigma->0) = -13.13658908 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 7) --------------------------------------- POTLOK: cpu time 0.21: real time 0.21 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.07: real time 0.07 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.33: real time 0.33 eigenvalue-minimisations : 24 total energy-change (2. order) : 0.5627985E-02 (-0.1114427E-01) number of electron 10.0000018 magnetization augmentation part 0.5593185 magnetization Broyden mixing: rms(total) = 0.49523E-01 rms(broyden)= 0.49518E-01 rms(prec ) = 0.94836E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3841 2.5355 1.6690 1.6690 0.5605 0.9170 0.9534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = -37.44799793 -Hartree energ DENC = -454.50806928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 39.00418531 PAW double counting = 633.30836171 -635.58536852 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -138.64336448 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -13.12709583 eV energy without entropy = -13.13869165 energy(sigma->0) = -13.13096110 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 8) --------------------------------------- POTLOK: cpu time 0.21: real time 0.21 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.08: real time 0.08 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.34: real time 0.34 eigenvalue-minimisations : 28 total energy-change (2. order) :-0.9784396E-02 (-0.4936048E-02) number of electron 10.0000018 magnetization augmentation part 0.5661251 magnetization Broyden mixing: rms(total) = 0.26812E-01 rms(broyden)= 0.26720E-01 rms(prec ) = 0.55959E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4842 2.5874 2.2220 2.2220 0.5598 0.8772 0.8772 1.0441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = -37.44799793 -Hartree energ DENC = -455.17841729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 39.00190892 PAW double counting = 623.54596645 -625.81542993 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -137.98806779 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -13.13688023 eV energy without entropy = -13.14847604 energy(sigma->0) = -13.14074550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 9) --------------------------------------- POTLOK: cpu time 0.22: real time 0.22 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.08: real time 0.08 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.34: real time 0.34 eigenvalue-minimisations : 28 total energy-change (2. order) :-0.1377780E-01 (-0.6531204E-03) number of electron 10.0000018 magnetization augmentation part 0.5648834 magnetization Broyden mixing: rms(total) = 0.18880E-01 rms(broyden)= 0.18877E-01 rms(prec ) = 0.31256E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6439 4.1203 2.5172 0.5605 1.5259 1.5259 0.8707 1.0154 1.0154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = -37.44799793 -Hartree energ DENC = -456.70291777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 39.04298414 PAW double counting = 619.17515483 -621.44193135 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -136.52110729 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -13.15065803 eV energy without entropy = -13.16225384 energy(sigma->0) = -13.15452330 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 10) --------------------------------------- POTLOK: cpu time 0.21: real time 0.21 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.10: real time 0.10 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.04: real time 0.04 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.36: real time 0.36 eigenvalue-minimisations : 32 total energy-change (2. order) :-0.5736472E-02 (-0.7057700E-03) number of electron 10.0000018 magnetization augmentation part 0.5612842 magnetization Broyden mixing: rms(total) = 0.65331E-02 rms(broyden)= 0.64877E-02 rms(prec ) = 0.12591E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7262 4.5060 2.3198 2.3198 1.7716 0.5605 1.2742 0.9756 0.9756 0.8327 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = -37.44799793 -Hartree energ DENC = -457.30929170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 39.06065754 PAW double counting = 619.76590837 -622.03052943 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -135.94029870 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -13.15639450 eV energy without entropy = -13.16799031 energy(sigma->0) = -13.16025977 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 11) --------------------------------------- POTLOK: cpu time 0.21: real time 0.21 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.07: real time 0.07 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.33: real time 0.33 eigenvalue-minimisations : 24 total energy-change (2. order) :-0.5603257E-02 (-0.1156490E-03) number of electron 10.0000018 magnetization augmentation part 0.5613417 magnetization Broyden mixing: rms(total) = 0.68653E-02 rms(broyden)= 0.68643E-02 rms(prec ) = 0.95770E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8025 4.7590 3.2812 2.4836 1.7673 0.5605 1.2220 1.2220 0.9430 0.9430 0.8438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = -37.44799793 -Hartree energ DENC = -457.19407888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 39.04717728 PAW double counting = 617.39348576 -619.64757416 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -136.05816717 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -13.16199775 eV energy without entropy = -13.17359357 energy(sigma->0) = -13.16586303 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 12) --------------------------------------- POTLOK: cpu time 0.21: real time 0.21 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.09: real time 0.09 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.04: real time 0.04 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.35: real time 0.35 eigenvalue-minimisations : 24 total energy-change (2. order) :-0.1340526E-02 (-0.6094822E-04) number of electron 10.0000018 magnetization augmentation part 0.5622613 magnetization Broyden mixing: rms(total) = 0.17463E-02 rms(broyden)= 0.17383E-02 rms(prec ) = 0.26367E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8675 5.1470 3.5214 2.4924 1.8684 1.8684 0.5605 1.2135 0.8601 1.0124 1.0124 0.9859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = -37.44799793 -Hartree energ DENC = -457.05947713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 39.03835764 PAW double counting = 619.76842353 -622.02503477 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -136.18276697 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -13.16333828 eV energy without entropy = -13.17493409 energy(sigma->0) = -13.16720355 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 13) --------------------------------------- POTLOK: cpu time 0.21: real time 0.21 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.08: real time 0.08 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.34: real time 0.34 eigenvalue-minimisations : 24 total energy-change (2. order) :-0.2890543E-03 (-0.6930109E-05) number of electron 10.0000018 magnetization augmentation part 0.5622919 magnetization Broyden mixing: rms(total) = 0.15511E-02 rms(broyden)= 0.15503E-02 rms(prec ) = 0.23384E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8994 5.4630 3.8046 2.4770 2.4770 1.7964 0.5605 1.2568 1.2568 0.9463 0.9463 0.8549 0.9530 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = -37.44799793 -Hartree energ DENC = -457.06963031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 39.03913575 PAW double counting = 619.25151138 -621.51078094 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -136.17102263 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -13.16362734 eV energy without entropy = -13.17522315 energy(sigma->0) = -13.16749261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 14) --------------------------------------- POTLOK: cpu time 0.22: real time 0.22 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.08: real time 0.08 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 0.30: real time 0.30 eigenvalue-minimisations : 24 total energy-change (2. order) :-0.6023630E-04 (-0.2293226E-05) number of electron 10.0000018 magnetization augmentation part 0.5622919 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = -37.44799793 -Hartree energ DENC = -457.08247355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 39.03948776 PAW double counting = 619.26870120 -621.52845301 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -136.15810937 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -13.16368757 eV energy without entropy = -13.17528338 energy(sigma->0) = -13.16755284 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7215 (the norm of the test charge is 1.0000) 1 -62.2167 2 -82.3757 E-fermi : -8.7510 XC(G=0): -1.7913 alpha+bet : -0.5383 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.9598 2.00000 2 -13.8052 2.00000 3 -9.6973 2.00000 4 -9.6973 2.00000 5 -8.9193 2.00000 6 -3.3787 -0.00000 7 -3.3787 -0.00000 8 -0.2828 0.00000 9 1.6224 0.00000 10 2.0864 0.00000 11 2.6092 0.00000 12 3.0524 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.421 13.864 0.000 0.014 0.000 -0.000 -0.044 -0.000 13.864 18.443 0.000 0.019 0.000 -0.000 -0.058 -0.000 0.000 0.000 -4.596 0.000 -0.000 9.015 -0.000 0.000 0.014 0.019 0.000 -4.578 -0.000 -0.000 8.975 0.000 0.000 0.000 -0.000 -0.000 -4.596 0.000 0.000 9.015 -0.000 -0.000 9.015 -0.000 0.000 -19.834 0.000 -0.000 -0.044 -0.058 -0.000 8.975 0.000 0.000 -19.745 -0.000 -0.000 -0.000 0.000 0.000 9.015 -0.000 -0.000 -19.834 total augmentation occupancy for first ion, spin component: 1 3.815 -1.265 0.000 0.958 -0.000 0.000 0.162 0.000 -1.265 0.824 0.000 -0.909 -0.000 0.000 -0.104 -0.000 0.000 0.000 0.628 0.000 0.000 0.034 0.000 0.000 0.958 -0.909 0.000 1.568 -0.000 0.000 0.120 0.000 -0.000 -0.000 0.000 -0.000 0.628 0.000 0.000 0.034 0.000 0.000 0.034 0.000 0.000 0.002 0.000 0.000 0.162 -0.104 0.000 0.120 0.000 0.000 0.013 0.000 0.000 -0.000 0.000 0.000 0.034 0.000 0.000 0.002 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- CHARGE: cpu time 0.04: real time 0.04 FORLOC: cpu time 0.01: real time 0.01 FORNL : cpu time 0.00: real time 0.00 STRESS: cpu time 0.04: real time 0.04 FORCOR: cpu time 0.22: real time 0.22 FORHAR: cpu time 0.05: real time 0.05 MIXING: cpu time 0.01: real time 0.01 OFIELD: cpu time 0.00: real time 0.00 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1.34314 1.34314 1.34314 Ewald -83.89432 -83.89432 130.34068 -0.00000 -0.00000 -0.00000 Hartree 128.06925 128.06925 200.95145 -0.00000 -0.00000 -0.00000 E(xc) -42.56022 -42.56022 -41.53165 -0.00000 -0.00000 -0.00000 Local -177.19876 -177.19876 -456.39121 -0.00000 0.00000 0.00000 n-local -16.04789 -16.04791 -23.76027 -0.00000 -0.00000 0.00000 augment 6.01522 6.01522 5.90542 0.00000 0.00000 -0.00000 Kinetic 183.50030 183.50040 166.57317 0.00002 0.00000 -0.00000 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -0.77324 -0.77324 -16.56928 0.00000 0.00000 0.00000 in kB -3.80810 -3.80810 -81.60125 0.00000 0.00000 0.00000 external pressure = -29.74 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 325.33 direct lattice vectors reciprocal lattice vectors 6.500000000 0.000000000 0.000000000 0.153846154 0.000000000 0.000000000 0.000000000 6.500000000 0.000000000 0.000000000 0.153846154 0.000000000 0.000000000 0.000000000 7.700000000 0.000000000 0.000000000 0.129870130 length of vectors 6.500000000 6.500000000 7.700000000 0.153846154 0.153846154 0.129870130 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.580E-13 -.389E-12 0.169E+03 0.109E-15 0.134E-15 -.184E+03 0.827E-24 0.000E+00 0.261E+02 -.114E-13 -.214E-13 -.786E-02 0.292E-12 -.219E-12 -.150E+03 -.690E-16 -.719E-17 0.184E+03 -.662E-23 0.000E+00 -.454E+02 -.402E-13 -.341E-13 0.146E-04 ----------------------------------------------------------------------------------------------- 0.350E-12 -.607E-12 0.193E+02 0.402E-16 0.126E-15 0.000E+00 -.579E-23 0.000E+00 -.193E+02 -.516E-13 -.555E-13 -.785E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.25000 3.25000 3.17062 0.000000 0.000000 11.741810 3.25000 3.25000 4.52938 0.000000 -0.000000 -11.741810 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000901 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -13.16368757 eV energy without entropy= -13.17528338 energy(sigma->0) = -13.16755284 d Force = 0.3711253E+04[-0.133E+02, 0.744E+04] d Energy = 0.9103841E+03 0.280E+04 d Force = 0.3991277E+04[ 0.208E+03, 0.777E+04] d Ewald = 0.1282587E+04 0.271E+04 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.22: real time 0.22 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.05: real time 0.05 FEWALD executed in parallel FEWALD: cpu time 0.00: real time 0.00 ORTHCH: cpu time 0.00: real time 0.00 LOOP+: cpu time 5.42: real time 5.42 ----------------------------------------- Iteration 4( 1) --------------------------------------- POTLOK: cpu time 0.22: real time 0.22 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.09: real time 0.09 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.35: real time 0.35 eigenvalue-minimisations : 24 total energy-change (2. order) :-0.2387732E-01 (-0.9160129E-03) number of electron 10.0000017 magnetization augmentation part 0.5624802 magnetization Broyden mixing: rms(total) = 0.32810E-02 rms(broyden)= 0.32702E-02 rms(prec ) = 0.44911E-02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = -37.07531628 -Hartree energ DENC = -457.34236516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 39.04567266 PAW double counting = 619.30469332 -621.56380518 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -136.30154135 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -13.18750465 eV energy without entropy = -13.19910046 energy(sigma->0) = -13.19136992 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 2) --------------------------------------- POTLOK: cpu time 0.23: real time 0.23 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.09: real time 0.09 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 0.32: real time 0.32 eigenvalue-minimisations : 28 total energy-change (2. order) :-0.6413295E-05 (-0.3164249E-04) number of electron 10.0000017 magnetization augmentation part 0.5624802 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = -37.07531628 -Hartree energ DENC = -457.35168530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 39.04684697 PAW double counting = 619.87620619 -622.13529800 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -136.29342198 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -13.18751107 eV energy without entropy = -13.19910688 energy(sigma->0) = -13.19137634 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7215 (the norm of the test charge is 1.0000) 1 -62.2148 2 -82.3907 E-fermi : -8.7539 XC(G=0): -1.8188 alpha+bet : -0.5383 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.9888 2.00000 2 -13.8069 2.00000 3 -9.7144 2.00000 4 -9.7144 2.00000 5 -8.9223 2.00000 6 -3.3691 -0.00000 7 -3.3691 -0.00000 8 -0.3097 0.00000 9 1.6145 0.00000 10 2.0632 0.00000 11 2.6060 0.00000 12 3.0329 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.421 13.863 0.000 0.014 0.000 -0.000 -0.045 -0.000 13.863 18.443 0.000 0.019 0.000 -0.000 -0.058 -0.000 0.000 0.000 -4.595 0.000 -0.000 9.014 -0.000 0.000 0.014 0.019 0.000 -4.578 -0.000 -0.000 8.975 0.000 0.000 0.000 -0.000 -0.000 -4.595 0.000 0.000 9.014 -0.000 -0.000 9.014 -0.000 0.000 -19.833 0.000 -0.000 -0.045 -0.058 -0.000 8.975 0.000 0.000 -19.745 -0.000 -0.000 -0.000 0.000 0.000 9.014 -0.000 -0.000 -19.833 total augmentation occupancy for first ion, spin component: 1 3.843 -1.283 0.000 0.971 0.000 -0.000 0.163 0.000 -1.283 0.836 0.000 -0.918 -0.000 0.000 -0.105 0.000 -0.000 0.000 0.630 0.000 0.000 0.034 0.000 0.000 0.971 -0.918 0.000 1.574 -0.000 0.000 0.121 -0.000 0.000 -0.000 0.000 -0.000 0.630 0.000 0.000 0.034 -0.000 0.000 0.034 0.000 0.000 0.002 0.000 0.000 0.163 -0.105 0.000 0.121 0.000 0.000 0.013 0.000 0.000 -0.000 0.000 -0.000 0.034 0.000 -0.000 0.002 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- CHARGE: cpu time 0.04: real time 0.04 FORLOC: cpu time 0.01: real time 0.01 FORNL : cpu time 0.00: real time 0.00 STRESS: cpu time 0.04: real time 0.04 FORCOR: cpu time 0.20: real time 0.20 FORHAR: cpu time 0.05: real time 0.05 MIXING: cpu time 0.01: real time 0.01 OFIELD: cpu time 0.00: real time 0.00 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1.34314 1.34314 1.34314 Ewald -83.88494 -83.88494 130.69458 -0.00000 -0.00000 -0.00000 Hartree 128.21486 128.21486 201.05437 -0.00000 -0.00000 -0.00000 E(xc) -42.56734 -42.56734 -41.53791 -0.00000 -0.00000 -0.00000 Local -177.35861 -177.35861 -456.76503 0.00000 0.00000 -0.00000 n-local -16.07119 -16.07123 -23.81559 -0.00001 -0.00000 0.00000 augment 6.02039 6.02039 5.91037 0.00000 0.00000 0.00000 Kinetic 183.58246 183.58250 166.64484 -0.00003 0.00000 -0.00000 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -0.72122 -0.72122 -16.47123 0.00000 0.00000 0.00000 in kB -3.55189 -3.55189 -81.11835 0.00000 0.00000 0.00000 external pressure = -29.41 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 325.33 direct lattice vectors reciprocal lattice vectors 6.500000000 0.000000000 0.000000000 0.153846154 0.000000000 0.000000000 0.000000000 6.500000000 0.000000000 0.000000000 0.153846154 0.000000000 0.000000000 0.000000000 7.700000000 0.000000000 0.000000000 0.129870130 length of vectors 6.500000000 6.500000000 7.700000000 0.153846154 0.153846154 0.129870130 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.586E-13 -.381E-12 0.170E+03 -.218E-16 -.390E-16 -.184E+03 0.000E+00 0.000E+00 0.262E+02 -.198E-13 -.168E-12 -.235E-01 0.290E-12 0.582E-12 -.150E+03 0.620E-16 0.165E-15 0.184E+03 0.000E+00 0.000E+00 -.456E+02 -.565E-13 -.318E-12 0.272E-03 ----------------------------------------------------------------------------------------------- 0.349E-12 0.201E-12 0.194E+02 0.402E-16 0.126E-15 0.000E+00 0.000E+00 0.000E+00 -.194E+02 -.762E-13 -.486E-12 -.232E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.25000 3.25000 3.17163 0.000000 0.000000 11.710646 3.25000 3.25000 4.52837 0.000000 -0.000000 -11.710646 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.007858 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -13.18751107 eV energy without entropy= -13.19910688 energy(sigma->0) = -13.19137634 d Force = 0.2377868E-01[ 0.237E-01, 0.238E-01] d Energy = 0.2382349E-01-0.448E-04 d Force =-0.3726821E+00[-0.373E+00,-0.372E+00] d Ewald =-0.3726817E+00-0.423E-06 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.21: real time 0.21 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.05: real time 0.05 FEWALD executed in parallel FEWALD: cpu time 0.00: real time 0.00 ORTHCH: cpu time 0.00: real time 0.00 LOOP+: cpu time 1.29: real time 1.29 ----------------------------------------- Iteration 5( 1) --------------------------------------- POTLOK: cpu time 0.22: real time 0.22 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.09: real time 0.09 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.35: real time 0.35 eigenvalue-minimisations : 24 total energy-change (2. order) : 0.1521239E+02 (-0.8526705E+02) number of electron 10.0000027 magnetization augmentation part 0.9523560 magnetization Broyden mixing: rms(total) = 0.11098E+01 rms(broyden)= 0.10996E+01 rms(prec ) = 0.13942E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = 143.75684113 -Hartree energ DENC = -543.34403881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 41.69279225 PAW double counting = 620.09861959 -622.35835084 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -218.56613570 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = 2.02488496 eV energy without entropy = 2.01328915 energy(sigma->0) = 2.02101969 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 2) --------------------------------------- POTLOK: cpu time 0.23: real time 0.23 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.09: real time 0.09 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.36: real time 0.36 eigenvalue-minimisations : 24 total energy-change (2. order) : 0.1962368E+00 (-0.2405642E+01) number of electron 10.0000028 magnetization augmentation part 0.9905013 magnetization Broyden mixing: rms(total) = 0.99879E+00 rms(broyden)= 0.99852E+00 rms(prec ) = 0.11922E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8718 0.8718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = 143.75684113 -Hartree energ DENC = -564.10624797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 42.81545204 PAW double counting = 961.91250402 -964.88708227 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -198.01550252 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = 2.22112177 eV energy without entropy = 2.20952596 energy(sigma->0) = 2.21725650 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 3) --------------------------------------- POTLOK: cpu time 0.21: real time 0.21 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.12: real time 0.12 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.36: real time 0.36 eigenvalue-minimisations : 40 total energy-change (2. order) : 0.1345661E+01 (-0.3586107E+00) number of electron 10.0000027 magnetization augmentation part 0.9368706 magnetization Broyden mixing: rms(total) = 0.36138E+00 rms(broyden)= 0.36101E+00 rms(prec ) = 0.40190E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3456 1.2334 1.4577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = 143.75684113 -Hartree energ DENC = -585.75142975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 43.93293361 PAW double counting = 1348.20725056 -1351.81842530 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -175.50554497 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = 3.56678262 eV energy without entropy = 3.55518681 energy(sigma->0) = 3.56291735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 4) --------------------------------------- POTLOK: cpu time 0.21: real time 0.21 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.10: real time 0.10 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.35: real time 0.35 eigenvalue-minimisations : 40 total energy-change (2. order) : 0.6605548E-01 (-0.2732810E-01) number of electron 10.0000027 magnetization augmentation part 0.9289791 magnetization Broyden mixing: rms(total) = 0.14831E+00 rms(broyden)= 0.14818E+00 rms(prec ) = 0.16145E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5199 0.9049 1.8275 1.8275 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = 143.75684113 -Hartree energ DENC = -590.02993005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 44.14946792 PAW double counting = 1597.97451329 -1601.73217873 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -171.23103280 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = 3.63283810 eV energy without entropy = 3.62124229 energy(sigma->0) = 3.62897283 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 5) --------------------------------------- POTLOK: cpu time 0.21: real time 0.21 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.08: real time 0.08 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.33: real time 0.33 eigenvalue-minimisations : 28 total energy-change (2. order) :-0.6506427E-02 (-0.1134389E-02) number of electron 10.0000027 magnetization augmentation part 0.9308635 magnetization Broyden mixing: rms(total) = 0.71205E-01 rms(broyden)= 0.71196E-01 rms(prec ) = 0.84147E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6254 2.8012 0.9442 1.3780 1.3780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = 143.75684113 -Hartree energ DENC = -589.12584766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 44.10513340 PAW double counting = 1735.43077975 -1739.17521743 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -172.11051486 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = 3.62633167 eV energy without entropy = 3.61473586 energy(sigma->0) = 3.62246640 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 6) --------------------------------------- POTLOK: cpu time 0.21: real time 0.21 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.12: real time 0.12 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.04: real time 0.04 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.38: real time 0.38 eigenvalue-minimisations : 40 total energy-change (2. order) :-0.1955585E-02 (-0.2915713E-02) number of electron 10.0000027 magnetization augmentation part 0.9250636 magnetization Broyden mixing: rms(total) = 0.22060E-01 rms(broyden)= 0.22010E-01 rms(prec ) = 0.31288E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4863 2.6141 1.5735 1.3326 0.9558 0.9558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = 143.75684113 -Hartree energ DENC = -590.90729668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 44.20596954 PAW double counting = 1842.90001699 -1846.69119206 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -170.38512016 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = 3.62437609 eV energy without entropy = 3.61278028 energy(sigma->0) = 3.62051082 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 7) --------------------------------------- POTLOK: cpu time 0.21: real time 0.21 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.08: real time 0.08 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.33: real time 0.33 eigenvalue-minimisations : 24 total energy-change (2. order) :-0.2467703E-02 (-0.3128234E-03) number of electron 10.0000027 magnetization augmentation part 0.9266444 magnetization Broyden mixing: rms(total) = 0.57793E-02 rms(broyden)= 0.57765E-02 rms(prec ) = 0.14776E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5161 2.2680 2.2680 1.5582 1.0125 1.0125 0.9771 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = 143.75684113 -Hartree energ DENC = -590.28325969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 44.17227621 PAW double counting = 1822.88379369 -1826.65482834 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -170.99807196 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = 3.62190839 eV energy without entropy = 3.61031258 energy(sigma->0) = 3.61804312 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 8) --------------------------------------- POTLOK: cpu time 0.21: real time 0.21 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.08: real time 0.08 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.32: real time 0.32 eigenvalue-minimisations : 24 total energy-change (2. order) :-0.5058683E-02 (-0.1173301E-03) number of electron 10.0000027 magnetization augmentation part 0.9269399 magnetization Broyden mixing: rms(total) = 0.63046E-02 rms(broyden)= 0.63041E-02 rms(prec ) = 0.86938E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7056 3.6029 2.3281 1.6331 1.3775 0.9405 1.0285 1.0285 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = 143.75684113 -Hartree energ DENC = -590.23797542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 44.16962605 PAW double counting = 1807.82892170 -1811.59429178 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -171.05142932 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = 3.61684970 eV energy without entropy = 3.60525389 energy(sigma->0) = 3.61298443 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 9) --------------------------------------- POTLOK: cpu time 0.21: real time 0.21 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.10: real time 0.10 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.36: real time 0.36 eigenvalue-minimisations : 32 total energy-change (2. order) :-0.1452349E-02 (-0.2215704E-04) number of electron 10.0000027 magnetization augmentation part 0.9267838 magnetization Broyden mixing: rms(total) = 0.20631E-02 rms(broyden)= 0.20614E-02 rms(prec ) = 0.31837E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9305 4.5985 2.9108 2.2616 1.6224 1.0821 1.0094 1.0094 0.9498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = 143.75684113 -Hartree energ DENC = -590.29487650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 44.17292917 PAW double counting = 1816.92549468 -1820.69320307 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -170.99694539 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = 3.61539736 eV energy without entropy = 3.60380154 energy(sigma->0) = 3.61153208 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 10) --------------------------------------- POTLOK: cpu time 0.21: real time 0.21 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.08: real time 0.08 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.33: real time 0.33 eigenvalue-minimisations : 24 total energy-change (2. order) :-0.9237518E-03 (-0.1299917E-04) number of electron 10.0000027 magnetization augmentation part 0.9267372 magnetization Broyden mixing: rms(total) = 0.65667E-03 rms(broyden)= 0.65608E-03 rms(prec ) = 0.10791E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9465 5.4750 2.7309 2.1787 1.7151 1.4105 1.0397 1.0397 0.9642 0.9642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = 143.75684113 -Hartree energ DENC = -590.30392933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 44.17256042 PAW double counting = 1813.58606670 -1817.35657909 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -170.98564358 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = 3.61447360 eV energy without entropy = 3.60287779 energy(sigma->0) = 3.61060833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 11) --------------------------------------- POTLOK: cpu time 0.23: real time 0.23 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.14: real time 0.14 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.40: real time 0.40 eigenvalue-minimisations : 36 total energy-change (2. order) :-0.1024450E-03 (-0.1229940E-05) number of electron 10.0000027 magnetization augmentation part 0.9267440 magnetization Broyden mixing: rms(total) = 0.48544E-03 rms(broyden)= 0.48536E-03 rms(prec ) = 0.68324E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9408 5.5392 2.8345 2.1447 2.1447 1.6443 1.0963 0.9776 0.9776 1.0248 1.0248 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = 143.75684113 -Hartree energ DENC = -590.27704046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 44.17141531 PAW double counting = 1814.20048557 -1817.97088358 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -171.01160415 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = 3.61437116 eV energy without entropy = 3.60277535 energy(sigma->0) = 3.61050589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 12) --------------------------------------- POTLOK: cpu time 0.22: real time 0.22 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.08: real time 0.08 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 0.30: real time 0.30 eigenvalue-minimisations : 24 total energy-change (2. order) :-0.7403733E-04 (-0.1314508E-05) number of electron 10.0000027 magnetization augmentation part 0.9267440 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = 143.75684113 -Hartree energ DENC = -590.26135641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 44.17087684 PAW double counting = 1814.81531789 -1818.58572134 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -171.02681834 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = 3.61429712 eV energy without entropy = 3.60270131 energy(sigma->0) = 3.61043185 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7215 (the norm of the test charge is 1.0000) 1 -63.4273 2 -87.1144 E-fermi : -7.4471 XC(G=0): -1.6609 alpha+bet : -0.5383 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.3132 2.00000 2 -15.7034 2.00000 3 -15.7034 2.00000 4 -13.1779 2.00000 5 -7.6155 2.00000 6 -0.2655 0.00000 7 1.8398 0.00000 8 1.9075 0.00000 9 1.9075 0.00000 10 2.1023 0.00000 11 2.5835 0.00000 12 3.1508 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.660 14.184 0.000 0.116 0.000 -0.000 -0.423 -0.000 14.184 18.871 0.000 0.153 0.000 -0.000 -0.561 -0.000 0.000 0.000 -4.487 -0.000 -0.000 8.730 0.000 0.000 0.116 0.153 -0.000 -4.781 0.000 0.000 9.227 -0.000 0.000 0.000 -0.000 0.000 -4.487 0.000 -0.000 8.730 -0.000 -0.000 8.730 0.000 0.000 -19.119 -0.000 -0.000 -0.423 -0.561 0.000 9.227 -0.000 -0.000 -19.967 0.000 -0.000 -0.000 0.000 -0.000 8.730 -0.000 0.000 -19.119 total augmentation occupancy for first ion, spin component: 1 19.696 -13.158 0.000 0.496 -0.000 0.000 1.107 0.000 -13.158 9.899 0.000 0.066 0.000 -0.000 -0.846 0.000 0.000 0.000 1.526 0.000 0.000 0.111 0.000 0.000 0.496 0.066 0.000 2.883 0.000 -0.000 0.116 0.000 -0.000 0.000 0.000 -0.000 1.526 0.000 0.000 0.111 0.000 -0.000 0.111 -0.000 0.000 0.008 0.000 0.000 1.107 -0.846 0.000 0.116 0.000 0.000 0.078 0.000 0.000 0.000 0.000 0.000 0.111 0.000 0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- CHARGE: cpu time 0.03: real time 0.03 FORLOC: cpu time 0.01: real time 0.01 FORNL : cpu time 0.00: real time 0.00 STRESS: cpu time 0.04: real time 0.04 FORCOR: cpu time 0.22: real time 0.22 FORHAR: cpu time 0.06: real time 0.06 MIXING: cpu time 0.01: real time 0.01 OFIELD: cpu time 0.00: real time 0.00 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1.34314 1.34314 1.34314 Ewald -81.64490 -81.64490 307.04667 0.00000 0.00000 0.00000 Hartree 181.24491 181.24491 227.76088 -0.00000 -0.00000 -0.00000 E(xc) -48.04283 -48.04283 -46.93282 -0.00000 -0.00000 -0.00000 Local -245.60575 -245.60575 -532.51591 -0.00000 0.00000 -0.00000 n-local -26.24632 -26.24632 -41.83737 -0.00000 0.00000 -0.00000 augment 8.12908 8.12908 1.28221 0.00000 0.00000 0.00000 Kinetic 209.76420 209.76421 210.43356 0.00000 0.00000 -0.00000 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -1.05846 -1.05846 126.58037 0.00000 0.00000 -0.00000 in kB -5.21275 -5.21275 623.38952 0.00000 0.00000 -0.00000 external pressure = 204.32 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 325.33 direct lattice vectors reciprocal lattice vectors 6.500000000 0.000000000 0.000000000 0.153846154 0.000000000 0.000000000 0.000000000 6.500000000 0.000000000 0.000000000 0.153846154 0.000000000 0.000000000 0.000000000 7.700000000 0.000000000 0.000000000 0.129870130 length of vectors 6.500000000 6.500000000 7.700000000 0.153846154 0.153846154 0.129870130 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.139E-12 -.652E-12 0.363E+03 0.177E-15 0.238E-15 -.551E+03 0.000E+00 0.000E+00 0.268E+02 -.206E-13 -.219E-13 -.900E-03 0.387E-12 -.131E-13 -.299E+03 -.137E-15 -.112E-15 0.551E+03 0.000E+00 0.646E-26 -.912E+02 -.585E-13 -.608E-13 0.424E-03 ----------------------------------------------------------------------------------------------- 0.526E-12 -.665E-12 0.644E+02 0.402E-16 0.126E-15 0.000E+00 0.000E+00 0.646E-26 -.644E+02 -.792E-13 -.827E-13 -.476E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.25000 3.25000 3.45468 -0.000000 0.000000 -160.732488 3.25000 3.25000 4.24532 0.000000 0.000000 160.732488 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.002295 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = 3.61429712 eV energy without entropy= 3.60270131 energy(sigma->0) = 3.61043185 d Force =-0.4218063E+02[-0.910E+02, 0.663E+01] d Energy =-0.1680181E+02-0.254E+02 d Force =-0.2080515E+03[-0.312E+03,-0.104E+03] d Ewald =-0.1808322E+03-0.272E+02 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.21: real time 0.21 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.05: real time 0.05 FEWALD executed in parallel FEWALD: cpu time 0.00: real time 0.00 ORTHCH: cpu time 0.00: real time 0.00 LOOP+: cpu time 4.82: real time 4.82 ----------------------------------------- Iteration 6( 1) --------------------------------------- POTLOK: cpu time 0.21: real time 0.21 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.07: real time 0.07 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.33: real time 0.33 eigenvalue-minimisations : 24 total energy-change (2. order) :-0.2016219E+02 (-0.7770567E+02) number of electron 10.0000001 magnetization augmentation part 0.5217006 magnetization Broyden mixing: rms(total) = 0.14216E+01 rms(broyden)= 0.14178E+01 rms(prec ) = 0.18096E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = -29.78583160 -Hartree energ DENC = -496.77168529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 41.19705422 PAW double counting = 1814.98090527 -1818.75136272 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -108.16205751 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -16.54782028 eV energy without entropy = -16.55941609 energy(sigma->0) = -16.55168555 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 2) --------------------------------------- POTLOK: cpu time 0.21: real time 0.21 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.10: real time 0.10 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.35: real time 0.35 eigenvalue-minimisations : 36 total energy-change (2. order) : 0.2354147E+01 (-0.1690575E+01) number of electron 10.0000003 magnetization augmentation part 0.5869422 magnetization Broyden mixing: rms(total) = 0.67861E+00 rms(broyden)= 0.67769E+00 rms(prec ) = 0.83227E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4323 1.4323 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = -29.78583160 -Hartree energ DENC = -472.24612532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 39.74312178 PAW double counting = 1241.85243093 -1244.88040399 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -129.62202253 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -14.19367339 eV energy without entropy = -14.20526920 energy(sigma->0) = -14.19753866 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 3) --------------------------------------- POTLOK: cpu time 0.20: real time 0.20 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.09: real time 0.09 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.33: real time 0.33 eigenvalue-minimisations : 32 total energy-change (2. order) : 0.4669044E+00 (-0.4446791E+00) number of electron 10.0000001 magnetization augmentation part 0.5293919 magnetization Broyden mixing: rms(total) = 0.38609E+00 rms(broyden)= 0.38578E+00 rms(prec ) = 0.50841E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2725 1.8791 0.6660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = -29.78583160 -Hartree energ DENC = -467.09080779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 39.45627491 PAW double counting = 894.23804019 -896.82509191 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -134.46451012 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -13.72676898 eV energy without entropy = -13.73836479 energy(sigma->0) = -13.73063425 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 4) --------------------------------------- POTLOK: cpu time 0.20: real time 0.20 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.07: real time 0.07 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.31: real time 0.31 eigenvalue-minimisations : 24 total energy-change (2. order) : 0.1181852E+00 (-0.1198185E+00) number of electron 10.0000002 magnetization augmentation part 0.5783472 magnetization Broyden mixing: rms(total) = 0.19583E+00 rms(broyden)= 0.19567E+00 rms(prec ) = 0.20938E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3514 2.3913 1.1090 0.5541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = -29.78583160 -Hartree energ DENC = -462.93582414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 39.23571488 PAW double counting = 788.99352712 -791.39606752 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -138.46525984 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -13.60858377 eV energy without entropy = -13.62017958 energy(sigma->0) = -13.61244904 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 5) --------------------------------------- POTLOK: cpu time 0.20: real time 0.20 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.07: real time 0.07 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.31: real time 0.31 eigenvalue-minimisations : 24 total energy-change (2. order) :-0.9767578E-02 (-0.5404517E-02) number of electron 10.0000002 magnetization augmentation part 0.5790020 magnetization Broyden mixing: rms(total) = 0.49980E-01 rms(broyden)= 0.49947E-01 rms(prec ) = 0.65662E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3655 2.3972 1.5462 0.9515 0.5673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = -29.78583160 -Hartree energ DENC = -462.81070082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 39.22980166 PAW double counting = 672.62196453 -674.90460147 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -138.71414099 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -13.61835135 eV energy without entropy = -13.62994716 energy(sigma->0) = -13.62221662 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 6) --------------------------------------- POTLOK: cpu time 0.20: real time 0.20 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.07: real time 0.07 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.31: real time 0.31 eigenvalue-minimisations : 24 total energy-change (2. order) :-0.1596624E-03 (-0.1066702E-02) number of electron 10.0000002 magnetization augmentation part 0.5761801 magnetization Broyden mixing: rms(total) = 0.12241E-01 rms(broyden)= 0.12199E-01 rms(prec ) = 0.21548E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4184 2.4495 1.9476 0.5672 1.2259 0.9021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = -29.78583160 -Hartree energ DENC = -463.69010303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 39.27228713 PAW double counting = 653.92896930 -656.20924735 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -137.87974281 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -13.61851101 eV energy without entropy = -13.63010682 energy(sigma->0) = -13.62237628 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 7) --------------------------------------- POTLOK: cpu time 0.21: real time 0.21 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.07: real time 0.07 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.32: real time 0.32 eigenvalue-minimisations : 24 total energy-change (2. order) :-0.1473123E-02 (-0.1582800E-03) number of electron 10.0000002 magnetization augmentation part 0.5754067 magnetization Broyden mixing: rms(total) = 0.58311E-02 rms(broyden)= 0.58255E-02 rms(prec ) = 0.13058E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4479 2.5868 1.7717 1.7717 0.5653 0.9339 1.0583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = -29.78583160 -Hartree energ DENC = -463.81256739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 39.27362757 PAW double counting = 648.24281245 -650.52530771 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -137.75787481 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -13.61998413 eV energy without entropy = -13.63157994 energy(sigma->0) = -13.62384940 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 8) --------------------------------------- POTLOK: cpu time 0.22: real time 0.22 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.09: real time 0.09 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.34: real time 0.35 eigenvalue-minimisations : 24 total energy-change (2. order) :-0.1492084E-02 (-0.1092877E-03) number of electron 10.0000002 magnetization augmentation part 0.5765372 magnetization Broyden mixing: rms(total) = 0.46332E-02 rms(broyden)= 0.46274E-02 rms(prec ) = 0.87702E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6191 3.2713 2.4989 0.5652 1.5370 1.5370 0.9622 0.9622 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = -29.78583160 -Hartree energ DENC = -463.48727809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 39.25275024 PAW double counting = 647.01150684 -649.29314666 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -138.06463429 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -13.62147621 eV energy without entropy = -13.63307203 energy(sigma->0) = -13.62534148 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 9) --------------------------------------- POTLOK: cpu time 0.21: real time 0.21 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.07: real time 0.07 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.32: real time 0.32 eigenvalue-minimisations : 24 total energy-change (2. order) :-0.1291341E-02 (-0.5197164E-04) number of electron 10.0000002 magnetization augmentation part 0.5759873 magnetization Broyden mixing: rms(total) = 0.15167E-02 rms(broyden)= 0.15139E-02 rms(prec ) = 0.22855E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7078 4.1019 2.5284 1.7590 1.7590 0.5652 0.9790 0.9790 0.9908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = -29.78583160 -Hartree energ DENC = -463.54123851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 39.25377871 PAW double counting = 648.67091584 -650.95745620 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -138.00809315 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -13.62276756 eV energy without entropy = -13.63436337 energy(sigma->0) = -13.62663283 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 10) --------------------------------------- POTLOK: cpu time 0.21: real time 0.21 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.07: real time 0.07 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.32: real time 0.32 eigenvalue-minimisations : 24 total energy-change (2. order) :-0.1940318E-03 (-0.4584950E-05) number of electron 10.0000002 magnetization augmentation part 0.5757423 magnetization Broyden mixing: rms(total) = 0.83659E-03 rms(broyden)= 0.83430E-03 rms(prec ) = 0.12628E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8142 4.2990 2.9504 2.4612 1.5716 1.5716 0.5652 0.9351 0.9868 0.9868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = -29.78583160 -Hartree energ DENC = -463.56025386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 39.25533890 PAW double counting = 648.69165370 -650.97661134 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -137.99241472 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -13.62296159 eV energy without entropy = -13.63455740 energy(sigma->0) = -13.62682686 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 11) --------------------------------------- POTLOK: cpu time 0.23: real time 0.23 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.08: real time 0.08 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.35: real time 0.35 eigenvalue-minimisations : 24 total energy-change (2. order) :-0.1093666E-03 (-0.1925171E-05) number of electron 10.0000002 magnetization augmentation part 0.5758430 magnetization Broyden mixing: rms(total) = 0.34894E-03 rms(broyden)= 0.34879E-03 rms(prec ) = 0.47230E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8910 5.7258 2.8191 2.4814 1.7042 1.7042 0.5652 0.9586 0.9586 0.9967 0.9967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = -29.78583160 -Hartree energ DENC = -463.54646902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 39.25452870 PAW double counting = 648.70289573 -650.98614883 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -138.00720328 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -13.62307095 eV energy without entropy = -13.63466676 energy(sigma->0) = -13.62693622 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 12) --------------------------------------- POTLOK: cpu time 0.24: real time 0.24 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.10: real time 0.10 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 0.34: real time 0.34 eigenvalue-minimisations : 28 total energy-change (2. order) :-0.1145528E-04 (-0.1128670E-06) number of electron 10.0000002 magnetization augmentation part 0.5758430 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = -29.78583160 -Hartree energ DENC = -463.54852845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 39.25447134 PAW double counting = 648.61060535 -650.89375774 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -138.00519865 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -13.62308241 eV energy without entropy = -13.63467822 energy(sigma->0) = -13.62694768 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7215 (the norm of the test charge is 1.0000) 1 -62.0469 2 -82.4933 E-fermi : -8.7189 XC(G=0): -1.8299 alpha+bet : -0.5383 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -26.4383 2.00000 2 -13.7596 2.00000 3 -9.9587 2.00000 4 -9.9587 2.00000 5 -8.8872 2.00000 6 -3.1105 0.00000 7 -3.1105 0.00000 8 -0.3192 0.00000 9 1.6453 0.00000 10 2.0625 0.00000 11 2.6029 0.00000 12 3.0123 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.413 13.854 -0.000 0.016 0.000 0.000 -0.049 -0.000 13.854 18.429 -0.000 0.021 0.000 0.000 -0.065 -0.000 -0.000 -0.000 -4.584 0.000 0.000 8.990 -0.000 -0.000 0.016 0.021 0.000 -4.569 0.000 -0.000 8.955 -0.000 0.000 0.000 0.000 0.000 -4.584 -0.000 -0.000 8.990 0.000 0.000 8.990 -0.000 -0.000 -19.781 0.000 0.000 -0.049 -0.065 -0.000 8.955 -0.000 0.000 -19.698 0.000 -0.000 -0.000 -0.000 -0.000 8.990 0.000 0.000 -19.781 total augmentation occupancy for first ion, spin component: 1 4.283 -1.541 0.000 1.100 0.000 -0.000 0.192 0.000 -1.541 0.966 0.000 -0.998 0.000 -0.000 -0.122 0.000 0.000 0.000 0.655 0.000 0.000 0.038 0.000 0.000 1.100 -0.998 0.000 1.671 0.000 0.000 0.135 0.000 0.000 0.000 0.000 0.000 0.655 0.000 0.000 0.038 -0.000 -0.000 0.038 0.000 0.000 0.002 0.000 0.000 0.192 -0.122 0.000 0.135 0.000 0.000 0.015 0.000 0.000 0.000 0.000 0.000 0.038 0.000 0.000 0.002 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- CHARGE: cpu time 0.04: real time 0.04 FORLOC: cpu time 0.01: real time 0.01 FORNL : cpu time 0.00: real time 0.00 STRESS: cpu time 0.04: real time 0.04 FORCOR: cpu time 0.21: real time 0.21 FORHAR: cpu time 0.05: real time 0.05 MIXING: cpu time 0.01: real time 0.01 OFIELD: cpu time 0.00: real time 0.00 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1.34314 1.34314 1.34314 Ewald -83.70838 -83.70838 137.63097 -0.00000 -0.00000 -0.00000 Hartree 130.57072 130.57072 202.41597 -0.00000 -0.00000 -0.00000 E(xc) -42.78200 -42.78200 -41.73421 0.00000 -0.00000 -0.00000 Local -180.40957 -180.40957 -463.42044 -0.00000 0.00000 -0.00000 n-local -16.43825 -16.43825 -24.82147 -0.00000 0.00000 -0.00000 augment 6.04091 6.04091 5.94355 0.00000 0.00000 -0.00000 Kinetic 184.60920 184.60923 167.67355 0.00000 0.00000 0.00000 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -0.77421 -0.77421 -14.96893 0.00000 0.00000 0.00000 in kB -3.81288 -3.81288 -73.71977 0.00000 0.00000 0.00000 external pressure = -27.12 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 325.33 direct lattice vectors reciprocal lattice vectors 6.500000000 0.000000000 0.000000000 0.153846154 0.000000000 0.000000000 0.000000000 6.500000000 0.000000000 0.000000000 0.153846154 0.000000000 0.000000000 0.000000000 7.700000000 0.000000000 0.000000000 0.129870130 length of vectors 6.500000000 6.500000000 7.700000000 0.153846154 0.153846154 0.129870130 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.745E-13 -.372E-12 0.179E+03 -.715E-16 0.494E-17 -.195E+03 0.000E+00 -.404E-27 0.268E+02 -.185E-13 -.118E-13 -.171E-02 0.318E-12 0.748E-12 -.158E+03 0.112E-15 0.121E-15 0.195E+03 0.000E+00 0.000E+00 -.480E+02 -.446E-13 -.495E-13 0.252E-02 ----------------------------------------------------------------------------------------------- 0.392E-12 0.375E-12 0.212E+02 0.402E-16 0.126E-15 0.000E+00 0.000E+00 -.404E-27 -.212E+02 -.631E-13 -.613E-13 0.809E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.25000 3.25000 3.19085 0.000000 -0.000000 10.891790 3.25000 3.25000 4.50915 0.000000 0.000000 -10.891790 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000397 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -13.62308241 eV energy without entropy= -13.63467822 energy(sigma->0) = -13.62694768 d Force = 0.3953217E+02[-0.575E+01, 0.848E+02] d Energy = 0.1723738E+02 0.223E+02 d Force = 0.1968905E+03[ 0.103E+03, 0.291E+03] d Ewald = 0.1735427E+03 0.233E+02 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.21: real time 0.21 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.05: real time 0.05 FEWALD executed in parallel FEWALD: cpu time 0.00: real time 0.00 ORTHCH: cpu time 0.00: real time 0.00 LOOP+: cpu time 4.56: real time 4.57 ----------------------------------------- Iteration 7( 1) --------------------------------------- POTLOK: cpu time 0.23: real time 0.23 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.08: real time 0.08 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.36: real time 0.36 eigenvalue-minimisations : 24 total energy-change (2. order) :-0.6924291E+00 (-0.1735346E+02) number of electron 10.0000020 magnetization augmentation part 0.6850302 magnetization Broyden mixing: rms(total) = 0.67183E+00 rms(broyden)= 0.67075E+00 rms(prec ) = 0.75635E+00 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = 34.98992933 -Hartree energ DENC = -501.90381509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 40.34533397 PAW double counting = 648.57598744 -650.85941669 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -166.20867635 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -14.31550006 eV energy without entropy = -14.32709587 energy(sigma->0) = -14.31936533 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 2) --------------------------------------- POTLOK: cpu time 0.21: real time 0.21 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.07: real time 0.07 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.32: real time 0.32 eigenvalue-minimisations : 24 total energy-change (2. order) :-0.8273147E-01 (-0.4463671E+00) number of electron 10.0000021 magnetization augmentation part 0.7272860 magnetization Broyden mixing: rms(total) = 0.27415E+00 rms(broyden)= 0.27400E+00 rms(prec ) = 0.36328E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9962 0.9962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = 34.98992933 -Hartree energ DENC = -507.01642180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 40.65676785 PAW double counting = 853.32982638 -855.71627632 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -161.38721431 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -14.39823152 eV energy without entropy = -14.40982733 energy(sigma->0) = -14.40209679 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 3) --------------------------------------- POTLOK: cpu time 0.22: real time 0.22 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.09: real time 0.09 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.34: real time 0.34 eigenvalue-minimisations : 32 total energy-change (2. order) : 0.1450647E+00 (-0.3357409E-01) number of electron 10.0000021 magnetization augmentation part 0.7095331 magnetization Broyden mixing: rms(total) = 0.12171E+00 rms(broyden)= 0.12165E+00 rms(prec ) = 0.15777E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3412 0.8900 1.7925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = 34.98992933 -Hartree energ DENC = -512.95604451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 40.98609804 PAW double counting = 916.50295028 -919.03264732 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -155.48860993 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -14.25316678 eV energy without entropy = -14.26476259 energy(sigma->0) = -14.25703205 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 4) --------------------------------------- POTLOK: cpu time 0.20: real time 0.20 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.09: real time 0.09 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.33: real time 0.33 eigenvalue-minimisations : 32 total energy-change (2. order) : 0.2412618E-01 (-0.1253171E-01) number of electron 10.0000021 magnetization augmentation part 0.7040720 magnetization Broyden mixing: rms(total) = 0.35603E-01 rms(broyden)= 0.35562E-01 rms(prec ) = 0.46417E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3647 1.9739 1.0100 1.1101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = 34.98992933 -Hartree energ DENC = -516.27173347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 41.17318743 PAW double counting = 993.67094945 -996.29049280 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -152.24603788 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -14.22904060 eV energy without entropy = -14.24063641 energy(sigma->0) = -14.23290587 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 5) --------------------------------------- POTLOK: cpu time 0.21: real time 0.21 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.07: real time 0.07 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.32: real time 0.32 eigenvalue-minimisations : 24 total energy-change (2. order) :-0.7301742E-03 (-0.2986607E-03) number of electron 10.0000021 magnetization augmentation part 0.7052845 magnetization Broyden mixing: rms(total) = 0.16474E-01 rms(broyden)= 0.16467E-01 rms(prec ) = 0.24258E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4887 2.4253 0.9259 1.1810 1.4226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = 34.98992933 -Hartree energ DENC = -515.82530708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 41.15062908 PAW double counting = 1014.69767612 -1017.31568350 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -152.67217208 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -14.22977077 eV energy without entropy = -14.24136658 energy(sigma->0) = -14.23363604 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 6) --------------------------------------- POTLOK: cpu time 0.23: real time 0.23 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.07: real time 0.07 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.34: real time 0.34 eigenvalue-minimisations : 24 total energy-change (2. order) :-0.1658459E-02 (-0.5577058E-04) number of electron 10.0000021 magnetization augmentation part 0.7048528 magnetization Broyden mixing: rms(total) = 0.39001E-02 rms(broyden)= 0.38971E-02 rms(prec ) = 0.10272E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4134 2.4358 1.6771 0.9567 0.9985 0.9985 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = 34.98992933 -Hartree energ DENC = -515.72548989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 41.14819503 PAW double counting = 1034.13097450 -1036.75070440 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -152.76949115 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -14.23142923 eV energy without entropy = -14.24302504 energy(sigma->0) = -14.23529450 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 7) --------------------------------------- POTLOK: cpu time 0.20: real time 0.20 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.07: real time 0.07 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.31: real time 0.31 eigenvalue-minimisations : 24 total energy-change (2. order) :-0.8301269E-03 (-0.3002574E-04) number of electron 10.0000021 magnetization augmentation part 0.7054478 magnetization Broyden mixing: rms(total) = 0.28075E-02 rms(broyden)= 0.28051E-02 rms(prec ) = 0.74170E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5990 2.8829 2.2786 1.6195 0.9075 0.9075 0.9980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = 34.98992933 -Hartree energ DENC = -515.61166168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 41.14236620 PAW double counting = 1033.86932489 -1036.48618436 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -152.88119109 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -14.23225936 eV energy without entropy = -14.24385517 energy(sigma->0) = -14.23612463 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 8) --------------------------------------- POTLOK: cpu time 0.21: real time 0.21 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.07: real time 0.07 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.32: real time 0.32 eigenvalue-minimisations : 24 total energy-change (2. order) :-0.1996961E-02 (-0.3718579E-04) number of electron 10.0000021 magnetization augmentation part 0.7052399 magnetization Broyden mixing: rms(total) = 0.12216E-02 rms(broyden)= 0.12204E-02 rms(prec ) = 0.23445E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7286 3.8779 2.4686 1.4867 1.4867 0.9087 0.9087 0.9629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = 34.98992933 -Hartree energ DENC = -515.68675131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 41.14750306 PAW double counting = 1032.70498372 -1035.32150813 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -152.81357034 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -14.23425632 eV energy without entropy = -14.24585213 energy(sigma->0) = -14.23812159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 9) --------------------------------------- POTLOK: cpu time 0.21: real time 0.21 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.09: real time 0.09 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.34: real time 0.34 eigenvalue-minimisations : 24 total energy-change (2. order) :-0.5248651E-03 (-0.5178427E-05) number of electron 10.0000021 magnetization augmentation part 0.7053738 magnetization Broyden mixing: rms(total) = 0.65782E-03 rms(broyden)= 0.65725E-03 rms(prec ) = 0.11631E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9751 5.2902 2.7395 2.3580 1.6185 1.0417 0.9642 0.8945 0.8945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = 34.98992933 -Hartree energ DENC = -515.65537307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 41.14548318 PAW double counting = 1031.85169164 -1034.46797082 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -152.84369880 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -14.23478118 eV energy without entropy = -14.24637700 energy(sigma->0) = -14.23864645 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 10) --------------------------------------- POTLOK: cpu time 0.21: real time 0.21 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.07: real time 0.07 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.32: real time 0.32 eigenvalue-minimisations : 24 total energy-change (2. order) :-0.2238720E-03 (-0.2793794E-05) number of electron 10.0000021 magnetization augmentation part 0.7053244 magnetization Broyden mixing: rms(total) = 0.22548E-03 rms(broyden)= 0.22532E-03 rms(prec ) = 0.38507E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1108 5.6687 3.1964 2.5328 2.1428 1.6763 0.9963 0.9963 0.8939 0.8939 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = 34.98992933 -Hartree energ DENC = -515.65866887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 41.14541860 PAW double counting = 1031.90454417 -1034.52174080 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -152.83964483 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -14.23500506 eV energy without entropy = -14.24660087 energy(sigma->0) = -14.23887033 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 11) --------------------------------------- POTLOK: cpu time 0.21: real time 0.21 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.07: real time 0.07 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 0.29: real time 0.29 eigenvalue-minimisations : 24 total energy-change (2. order) :-0.4194635E-04 (-0.7119507E-06) number of electron 10.0000021 magnetization augmentation part 0.7053244 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = 34.98992933 -Hartree energ DENC = -515.65309639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 41.14535196 PAW double counting = 1032.08714342 -1034.70446055 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -152.84507213 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -14.23504700 eV energy without entropy = -14.24664281 energy(sigma->0) = -14.23891227 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7215 (the norm of the test charge is 1.0000) 1 -61.0186 2 -83.6158 E-fermi : -8.2460 XC(G=0): -1.7280 alpha+bet : -0.5383 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -30.1664 2.00000 2 -13.5506 2.00000 3 -12.1456 2.00000 4 -12.1456 2.00000 5 -8.4144 2.00000 6 -0.7696 0.00000 7 -0.7696 0.00000 8 -0.2657 0.00000 9 1.7909 0.00000 10 2.1123 0.00000 11 2.6102 0.00000 12 2.9525 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.393 13.825 -0.000 0.035 0.000 0.000 -0.118 -0.000 13.825 18.390 -0.000 0.046 0.000 0.000 -0.156 -0.000 -0.000 -0.000 -4.490 0.000 0.000 8.782 -0.000 -0.000 0.035 0.046 0.000 -4.531 0.000 -0.000 8.840 -0.000 0.000 0.000 0.000 0.000 -4.490 -0.000 -0.000 8.782 0.000 0.000 8.782 -0.000 -0.000 -19.319 0.000 0.000 -0.118 -0.156 -0.000 8.840 -0.000 0.000 -19.396 0.000 -0.000 -0.000 -0.000 -0.000 8.782 0.000 0.000 -19.319 total augmentation occupancy for first ion, spin component: 1 9.737 -4.719 0.000 2.676 0.000 0.000 0.470 0.000 -4.719 2.653 0.000 -1.927 0.000 -0.000 -0.289 0.000 0.000 0.000 0.968 0.000 0.000 0.081 0.000 0.000 2.676 -1.927 0.000 2.537 0.000 0.000 0.238 0.000 0.000 0.000 0.000 0.000 0.968 0.000 0.000 0.081 0.000 -0.000 0.081 0.000 0.000 0.007 0.000 0.000 0.470 -0.289 0.000 0.238 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.000 0.081 0.000 0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- CHARGE: cpu time 0.03: real time 0.03 FORLOC: cpu time 0.01: real time 0.01 FORNL : cpu time 0.00: real time 0.00 STRESS: cpu time 0.04: real time 0.04 FORCOR: cpu time 0.19: real time 0.19 FORHAR: cpu time 0.05: real time 0.05 MIXING: cpu time 0.01: real time 0.01 OFIELD: cpu time 0.00: real time 0.00 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1.34314 1.34314 1.34314 Ewald -82.58277 -82.58277 200.15548 0.00000 0.00000 0.00000 Hartree 151.07089 151.07089 213.49218 -0.00000 -0.00000 -0.00000 E(xc) -44.76901 -44.76901 -43.64714 -0.00000 -0.00000 0.00000 Local -207.24539 -207.24539 -510.82166 -0.00000 0.00000 -0.00000 n-local -19.75900 -19.75900 -32.28666 0.00000 0.00000 -0.00000 augment 6.40931 6.40931 4.96587 0.00000 0.00000 0.00000 Kinetic 194.73893 194.73892 180.87726 -0.00000 -0.00000 0.00000 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -0.79390 -0.79390 14.07847 0.00000 0.00000 0.00000 in kB -3.90985 -3.90985 69.33435 0.00000 0.00000 0.00000 external pressure = 20.50 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 325.33 direct lattice vectors reciprocal lattice vectors 6.500000000 0.000000000 0.000000000 0.153846154 0.000000000 0.000000000 0.000000000 6.500000000 0.000000000 0.000000000 0.153846154 0.000000000 0.000000000 0.000000000 7.700000000 0.000000000 0.000000000 0.129870130 length of vectors 6.500000000 6.500000000 7.700000000 0.153846154 0.153846154 0.129870130 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.894E-13 -.363E-12 0.266E+03 -.182E-16 -.114E-15 -.308E+03 0.000E+00 0.000E+00 0.279E+02 -.514E-14 -.160E-13 0.112E-02 0.320E-12 0.112E-11 -.228E+03 0.584E-16 0.240E-15 0.308E+03 0.000E+00 0.969E-26 -.662E+02 -.494E-13 -.619E-13 -.370E-02 ----------------------------------------------------------------------------------------------- 0.410E-12 0.756E-12 0.384E+02 0.402E-16 0.126E-15 0.000E+00 0.000E+00 0.969E-26 -.384E+02 -.545E-13 -.779E-13 -.259E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.25000 3.25000 3.32277 0.000000 -0.000000 -14.025711 3.25000 3.25000 4.37723 0.000000 0.000000 14.025711 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.003767 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -14.23504700 eV energy without entropy= -14.24664281 energy(sigma->0) = -14.23891227 d Force =-0.4134080E+00[-0.370E+01, 0.287E+01] d Energy = 0.6119646E+00-0.103E+01 d Force =-0.6641515E+02[-0.813E+02,-0.515E+02] d Ewald =-0.6477576E+02-0.164E+01 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.20: real time 0.20 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.05: real time 0.05 FEWALD executed in parallel FEWALD: cpu time 0.00: real time 0.00 ORTHCH: cpu time 0.00: real time 0.00 LOOP+: cpu time 4.17: real time 4.17 ----------------------------------------- Iteration 8( 1) --------------------------------------- POTLOK: cpu time 0.21: real time 0.21 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.07: real time 0.07 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.31: real time 0.31 eigenvalue-minimisations : 24 total energy-change (2. order) :-0.5269462E+00 (-0.5857027E+01) number of electron 10.0000017 magnetization augmentation part 0.6233324 magnetization Broyden mixing: rms(total) = 0.33642E+00 rms(broyden)= 0.33555E+00 rms(prec ) = 0.42232E+00 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = -5.03945245 -Hartree energ DENC = -492.25512089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 40.44527518 PAW double counting = 1032.07855974 -1034.69574188 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -136.04062826 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -14.76195123 eV energy without entropy = -14.77354704 energy(sigma->0) = -14.76581650 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 2) --------------------------------------- POTLOK: cpu time 0.21: real time 0.21 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.08: real time 0.08 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.32: real time 0.32 eigenvalue-minimisations : 24 total energy-change (2. order) : 0.1092618E+00 (-0.9328840E-01) number of electron 10.0000017 magnetization augmentation part 0.6154486 magnetization Broyden mixing: rms(total) = 0.15672E+00 rms(broyden)= 0.15657E+00 rms(prec ) = 0.19515E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5714 1.5714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = -5.03945245 -Hartree energ DENC = -487.61458212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 40.17135099 PAW double counting = 913.20773971 -915.72538385 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -140.39751905 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -14.65268942 eV energy without entropy = -14.66428523 energy(sigma->0) = -14.65655469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 3) --------------------------------------- POTLOK: cpu time 0.20: real time 0.20 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.09: real time 0.09 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.34: real time 0.34 eigenvalue-minimisations : 32 total energy-change (2. order) : 0.3685472E-01 (-0.1685020E-01) number of electron 10.0000018 magnetization augmentation part 0.6234403 magnetization Broyden mixing: rms(total) = 0.47195E-01 rms(broyden)= 0.47101E-01 rms(prec ) = 0.53172E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4766 1.0001 1.9532 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = -5.03945245 -Hartree energ DENC = -483.91980619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 39.96515143 PAW double counting = 820.73473489 -823.13222957 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -143.96939014 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -14.61583469 eV energy without entropy = -14.62743050 energy(sigma->0) = -14.61969996 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 4) --------------------------------------- POTLOK: cpu time 0.20: real time 0.20 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.07: real time 0.07 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.32: real time 0.32 eigenvalue-minimisations : 24 total energy-change (2. order) :-0.1066344E-02 (-0.4107013E-03) number of electron 10.0000017 magnetization augmentation part 0.6227994 magnetization Broyden mixing: rms(total) = 0.24999E-01 rms(broyden)= 0.24985E-01 rms(prec ) = 0.28877E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6336 1.0573 1.3384 2.5052 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = -5.03945245 -Hartree energ DENC = -483.87345866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 39.96253216 PAW double counting = 793.17937328 -795.56105546 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -144.02999726 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -14.61690103 eV energy without entropy = -14.62849685 energy(sigma->0) = -14.62076631 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 5) --------------------------------------- POTLOK: cpu time 0.20: real time 0.20 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.07: real time 0.07 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.31: real time 0.31 eigenvalue-minimisations : 24 total energy-change (2. order) :-0.1200282E-02 (-0.1053878E-03) number of electron 10.0000018 magnetization augmentation part 0.6235356 magnetization Broyden mixing: rms(total) = 0.41618E-02 rms(broyden)= 0.41572E-02 rms(prec ) = 0.85967E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4806 2.4317 1.5489 1.1249 0.8170 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = -5.03945245 -Hartree energ DENC = -483.99420864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 39.96897228 PAW double counting = 772.23298806 -774.60858160 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -143.92297632 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -14.61810132 eV energy without entropy = -14.62969713 energy(sigma->0) = -14.62196659 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 6) --------------------------------------- POTLOK: cpu time 0.20: real time 0.20 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.08: real time 0.08 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.32: real time 0.32 eigenvalue-minimisations : 28 total energy-change (2. order) :-0.3460771E-03 (-0.2151341E-04) number of electron 10.0000017 magnetization augmentation part 0.6230883 magnetization Broyden mixing: rms(total) = 0.21472E-02 rms(broyden)= 0.21437E-02 rms(prec ) = 0.53593E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5406 2.1744 2.1744 1.5517 1.0449 0.7576 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = -5.03945245 -Hartree energ DENC = -484.07390873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 39.97238061 PAW double counting = 769.98098045 -772.35857913 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -143.84502550 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -14.61844739 eV energy without entropy = -14.63004321 energy(sigma->0) = -14.62231266 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 7) --------------------------------------- POTLOK: cpu time 0.20: real time 0.20 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.07: real time 0.07 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.32: real time 0.32 eigenvalue-minimisations : 24 total energy-change (2. order) :-0.7896141E-03 (-0.2046565E-04) number of electron 10.0000017 magnetization augmentation part 0.6232722 magnetization Broyden mixing: rms(total) = 0.21459E-02 rms(broyden)= 0.21456E-02 rms(prec ) = 0.33446E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5968 2.8730 2.4311 1.5582 1.0863 0.8957 0.7366 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = -5.03945245 -Hartree energ DENC = -484.04464321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 39.96829983 PAW double counting = 771.91546345 -774.29738639 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -143.86667559 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -14.61923701 eV energy without entropy = -14.63083282 energy(sigma->0) = -14.62310228 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 8) --------------------------------------- POTLOK: cpu time 0.21: real time 0.21 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.07: real time 0.07 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.32: real time 0.32 eigenvalue-minimisations : 24 total energy-change (2. order) :-0.1486354E-03 (-0.3467535E-05) number of electron 10.0000017 magnetization augmentation part 0.6231036 magnetization Broyden mixing: rms(total) = 0.10726E-02 rms(broyden)= 0.10722E-02 rms(prec ) = 0.16463E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6968 3.3174 2.4647 1.6593 1.6593 1.0175 1.0175 0.7422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = -5.03945245 -Hartree energ DENC = -484.03645065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 39.96775717 PAW double counting = 770.40924988 -772.79063717 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -143.87500976 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -14.61938564 eV energy without entropy = -14.63098145 energy(sigma->0) = -14.62325091 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 9) --------------------------------------- POTLOK: cpu time 0.21: real time 0.21 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.07: real time 0.07 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.32: real time 0.32 eigenvalue-minimisations : 24 total energy-change (2. order) :-0.1457625E-03 (-0.2202049E-05) number of electron 10.0000017 magnetization augmentation part 0.6230462 magnetization Broyden mixing: rms(total) = 0.24495E-03 rms(broyden)= 0.24432E-03 rms(prec ) = 0.44450E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8786 4.6161 2.4407 2.3639 1.6137 0.7439 1.2332 1.0085 1.0085 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = -5.03945245 -Hartree energ DENC = -484.02118787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 39.96720991 PAW double counting = 770.71088935 -773.09108747 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -143.89106022 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -14.61953141 eV energy without entropy = -14.63112722 energy(sigma->0) = -14.62339668 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 10) --------------------------------------- POTLOK: cpu time 0.21: real time 0.21 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.07: real time 0.07 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 0.29: real time 0.29 eigenvalue-minimisations : 24 total energy-change (2. order) :-0.4860036E-04 (-0.4771466E-06) number of electron 10.0000017 magnetization augmentation part 0.6230462 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = -5.03945245 -Hartree energ DENC = -484.02090334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 39.96722233 PAW double counting = 770.73119753 -773.11090976 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -143.89189166 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -14.61958001 eV energy without entropy = -14.63117582 energy(sigma->0) = -14.62344528 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7215 (the norm of the test charge is 1.0000) 1 -61.5365 2 -82.8838 E-fermi : -8.5621 XC(G=0): -1.7820 alpha+bet : -0.5383 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9598 2.00000 2 -13.6494 2.00000 3 -10.8032 2.00000 4 -10.8032 2.00000 5 -8.7304 2.00000 6 -2.2174 0.00000 7 -2.2174 0.00000 8 -0.2895 0.00000 9 1.7241 0.00000 10 2.0954 0.00000 11 2.6088 0.00000 12 2.9923 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.395 13.828 0.000 0.021 0.000 -0.000 -0.069 -0.000 13.828 18.395 0.000 0.028 0.000 -0.000 -0.090 -0.000 0.000 0.000 -4.546 -0.000 0.000 8.908 0.000 -0.000 0.021 0.028 -0.000 -4.543 0.000 0.000 8.892 -0.000 0.000 0.000 0.000 0.000 -4.546 -0.000 -0.000 8.908 -0.000 -0.000 8.908 0.000 -0.000 -19.603 -0.000 0.000 -0.069 -0.090 0.000 8.892 -0.000 -0.000 -19.551 0.000 -0.000 -0.000 -0.000 -0.000 8.908 0.000 0.000 -19.603 total augmentation occupancy for first ion, spin component: 1 6.207 -2.669 0.000 1.686 0.000 0.000 0.306 0.000 -2.669 1.557 0.000 -1.358 0.000 0.000 -0.189 0.000 0.000 0.000 0.759 0.000 0.000 0.053 0.000 0.000 1.686 -1.358 0.000 2.025 0.000 -0.000 0.186 0.000 0.000 0.000 0.000 0.000 0.759 0.000 0.000 0.053 0.000 0.000 0.053 0.000 0.000 0.004 0.000 0.000 0.306 -0.189 0.000 0.186 0.000 0.000 0.024 0.000 0.000 0.000 0.000 0.000 0.053 0.000 0.000 0.004 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- CHARGE: cpu time 0.03: real time 0.03 FORLOC: cpu time 0.01: real time 0.01 FORNL : cpu time 0.00: real time 0.00 STRESS: cpu time 0.04: real time 0.04 FORCOR: cpu time 0.20: real time 0.20 FORHAR: cpu time 0.05: real time 0.05 MIXING: cpu time 0.01: real time 0.01 OFIELD: cpu time 0.00: real time 0.00 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1.34314 1.34314 1.34314 Ewald -83.19657 -83.19657 161.35368 -0.00000 0.00000 0.00000 Hartree 138.55005 138.55005 206.92516 -0.00000 -0.00000 -0.00000 E(xc) -43.52451 -43.52451 -42.43138 -0.00000 -0.00000 -0.00000 Local -190.76966 -190.76966 -484.30466 0.00000 -0.00000 -0.00000 n-local -17.72485 -17.72486 -28.06164 -0.00000 0.00000 -0.00000 augment 6.14386 6.14386 5.93706 -0.00000 0.00000 0.00000 Kinetic 188.40003 188.40009 171.96407 0.00001 -0.00000 0.00000 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -0.77849 -0.77849 -7.27457 0.00000 0.00000 0.00000 in kB -3.83393 -3.83393 -35.82616 0.00000 0.00000 0.00000 external pressure = -14.50 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 325.33 direct lattice vectors reciprocal lattice vectors 6.500000000 0.000000000 0.000000000 0.153846154 0.000000000 0.000000000 0.000000000 6.500000000 0.000000000 0.000000000 0.153846154 0.000000000 0.000000000 0.000000000 7.700000000 0.000000000 0.000000000 0.129870130 length of vectors 6.500000000 6.500000000 7.700000000 0.153846154 0.153846154 0.129870130 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.684E-13 -.127E-12 0.213E+03 -.136E-15 0.270E-16 -.236E+03 -.808E-27 0.000E+00 0.279E+02 -.140E-13 -.149E-13 -.180E-02 0.321E-12 -.577E-12 -.186E+03 0.176E-15 0.994E-16 0.236E+03 0.305E-26 0.000E+00 -.554E+02 -.604E-13 -.592E-13 0.920E-02 ----------------------------------------------------------------------------------------------- 0.390E-12 -.705E-12 0.276E+02 0.402E-16 0.126E-15 0.000E+00 0.225E-26 0.000E+00 -.276E+02 -.744E-13 -.742E-13 0.740E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.25000 3.25000 3.24852 0.000000 0.000000 5.494716 3.25000 3.25000 4.45148 0.000000 0.000000 -5.494716 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.002881 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -14.61958001 eV energy without entropy= -14.63117582 energy(sigma->0) = -14.62344528 d Force = 0.6334480E+00[-0.816E+00, 0.208E+01] d Energy = 0.3845330E+00 0.249E+00 d Force = 0.4038062E+02[ 0.350E+02, 0.458E+02] d Ewald = 0.4002938E+02 0.351E+00 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.21: real time 0.21 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.05: real time 0.05 FEWALD executed in parallel FEWALD: cpu time 0.00: real time 0.00 ORTHCH: cpu time 0.00: real time 0.00 LOOP+: cpu time 3.76: real time 3.76 ----------------------------------------- Iteration 9( 1) --------------------------------------- POTLOK: cpu time 0.22: real time 0.22 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.07: real time 0.07 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.32: real time 0.32 eigenvalue-minimisations : 24 total energy-change (2. order) :-0.1587158E+00 (-0.1820758E+01) number of electron 10.0000011 magnetization augmentation part 0.6615403 magnetization Broyden mixing: rms(total) = 0.20889E+00 rms(broyden)= 0.20849E+00 rms(prec ) = 0.24243E+00 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = 16.37308278 -Hartree energ DENC = -496.66619967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 40.33367586 PAW double counting = 770.67902022 -773.05869783 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -153.18428594 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -14.77824722 eV energy without entropy = -14.78984304 energy(sigma->0) = -14.78211250 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 2) --------------------------------------- POTLOK: cpu time 0.21: real time 0.21 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.07: real time 0.07 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.32: real time 0.32 eigenvalue-minimisations : 24 total energy-change (2. order) : 0.5865542E-02 (-0.4010422E-01) number of electron 10.0000011 magnetization augmentation part 0.6721374 magnetization Broyden mixing: rms(total) = 0.86895E-01 rms(broyden)= 0.86828E-01 rms(prec ) = 0.11291E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2055 1.2055 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = 16.37308278 -Hartree energ DENC = -498.70940379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 40.45660085 PAW double counting = 836.80633655 -839.22366618 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -151.22048924 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -14.77238168 eV energy without entropy = -14.78397749 energy(sigma->0) = -14.77624695 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 3) --------------------------------------- POTLOK: cpu time 0.21: real time 0.21 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.10: real time 0.10 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.35: real time 0.35 eigenvalue-minimisations : 36 total energy-change (2. order) : 0.1438572E-01 (-0.4159709E-02) number of electron 10.0000011 magnetization augmentation part 0.6664692 magnetization Broyden mixing: rms(total) = 0.33520E-01 rms(broyden)= 0.33487E-01 rms(prec ) = 0.40959E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3705 0.9142 1.8268 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = 16.37308278 -Hartree energ DENC = -500.78059818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 40.57169062 PAW double counting = 871.05915045 -873.53157643 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -149.19490255 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -14.75799597 eV energy without entropy = -14.76959178 energy(sigma->0) = -14.76186124 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 4) --------------------------------------- POTLOK: cpu time 0.21: real time 0.21 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.08: real time 0.08 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.02: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.32: real time 0.32 eigenvalue-minimisations : 24 total energy-change (2. order) : 0.8072213E-03 (-0.6146089E-03) number of electron 10.0000011 magnetization augmentation part 0.6665813 magnetization Broyden mixing: rms(total) = 0.13363E-01 rms(broyden)= 0.13354E-01 rms(prec ) = 0.16097E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3756 2.1232 1.0017 1.0017 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = 16.37308278 -Hartree energ DENC = -501.30148833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 40.60115771 PAW double counting = 893.43437738 -895.92574722 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -148.68372841 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -14.75718875 eV energy without entropy = -14.76878456 energy(sigma->0) = -14.76105402 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 5) --------------------------------------- POTLOK: cpu time 0.22: real time 0.22 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.08: real time 0.08 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.33: real time 0.33 eigenvalue-minimisations : 24 total energy-change (2. order) :-0.2124602E-03 (-0.3049464E-04) number of electron 10.0000011 magnetization augmentation part 0.6660776 magnetization Broyden mixing: rms(total) = 0.64072E-02 rms(broyden)= 0.64049E-02 rms(prec ) = 0.88358E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4599 2.4099 1.5841 1.0385 0.8072 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = 16.37308278 -Hartree energ DENC = -501.28464323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 40.60048632 PAW double counting = 901.03112944 -903.52474724 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -148.69786662 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -14.75740121 eV energy without entropy = -14.76899702 energy(sigma->0) = -14.76126648 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 6) --------------------------------------- POTLOK: cpu time 0.21: real time 0.21 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.08: real time 0.08 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.32: real time 0.32 eigenvalue-minimisations : 24 total energy-change (2. order) :-0.2242908E-03 (-0.1187246E-04) number of electron 10.0000011 magnetization augmentation part 0.6663330 magnetization Broyden mixing: rms(total) = 0.10959E-02 rms(broyden)= 0.10943E-02 rms(prec ) = 0.30967E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5056 2.3662 1.9075 1.4473 1.0201 0.7869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = 16.37308278 -Hartree energ DENC = -501.17539932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 40.59509758 PAW double counting = 907.42188785 -909.91436960 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -148.80308214 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -14.75762550 eV energy without entropy = -14.76922131 energy(sigma->0) = -14.76149077 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 7) --------------------------------------- POTLOK: cpu time 0.21: real time 0.21 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.08: real time 0.08 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.33: real time 0.33 eigenvalue-minimisations : 24 total energy-change (2. order) :-0.3413780E-03 (-0.2975456E-05) number of electron 10.0000011 magnetization augmentation part 0.6663309 magnetization Broyden mixing: rms(total) = 0.48747E-03 rms(broyden)= 0.48682E-03 rms(prec ) = 0.15464E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6272 2.9810 2.3736 1.5980 1.0609 0.9551 0.7944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = 16.37308278 -Hartree energ DENC = -501.17139743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 40.59548509 PAW double counting = 907.20083725 -909.69213732 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -148.80899460 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -14.75796688 eV energy without entropy = -14.76956269 energy(sigma->0) = -14.76183215 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 8) --------------------------------------- POTLOK: cpu time 0.22: real time 0.22 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.08: real time 0.08 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.33: real time 0.33 eigenvalue-minimisations : 24 total energy-change (2. order) :-0.1883426E-03 (-0.1423415E-05) number of electron 10.0000011 magnetization augmentation part 0.6663459 magnetization Broyden mixing: rms(total) = 0.39696E-03 rms(broyden)= 0.39679E-03 rms(prec ) = 0.72259E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8748 4.1326 2.2919 2.2919 1.6329 1.0046 0.9790 0.7911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = 16.37308278 -Hartree energ DENC = -501.18560770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 40.59646331 PAW double counting = 907.18286753 -909.67405000 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -148.79606848 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -14.75815522 eV energy without entropy = -14.76975103 energy(sigma->0) = -14.76202049 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 9) --------------------------------------- POTLOK: cpu time 0.22: real time 0.22 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.08: real time 0.08 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 0.30: real time 0.30 eigenvalue-minimisations : 24 total energy-change (2. order) :-0.9660081E-04 (-0.8052165E-06) number of electron 10.0000011 magnetization augmentation part 0.6663459 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = 16.37308278 -Hartree energ DENC = -501.18686032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 40.59635113 PAW double counting = 906.94702917 -909.43858037 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -148.79443156 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -14.75825182 eV energy without entropy = -14.76984763 energy(sigma->0) = -14.76211709 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7215 (the norm of the test charge is 1.0000) 1 -61.1922 2 -83.2499 E-fermi : -8.3961 XC(G=0): -1.7575 alpha+bet : -0.5383 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -29.1919 2.00000 2 -13.5891 2.00000 3 -11.5259 2.00000 4 -11.5259 2.00000 5 -8.5645 2.00000 6 -1.4351 0.00000 7 -1.4351 0.00000 8 -0.2820 0.00000 9 1.7801 0.00000 10 2.0964 0.00000 11 2.6103 0.00000 12 2.9640 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.388 13.819 0.000 0.027 0.000 -0.000 -0.091 -0.000 13.819 18.382 0.000 0.036 0.000 -0.000 -0.120 -0.000 0.000 0.000 -4.515 -0.000 0.000 8.838 0.000 -0.000 0.027 0.036 -0.000 -4.530 0.000 0.000 8.853 -0.000 0.000 0.000 0.000 0.000 -4.515 -0.000 -0.000 8.838 -0.000 -0.000 8.838 0.000 -0.000 -19.447 -0.000 0.000 -0.091 -0.120 0.000 8.853 -0.000 -0.000 -19.448 0.000 -0.000 -0.000 -0.000 -0.000 8.838 0.000 0.000 -19.447 total augmentation occupancy for first ion, spin component: 1 8.187 -3.827 0.000 2.271 0.000 0.000 0.407 0.000 -3.827 2.179 -0.000 -1.707 0.000 -0.000 -0.250 0.000 0.000 -0.000 0.865 0.000 0.000 0.068 0.000 0.000 2.271 -1.707 0.000 2.322 0.000 0.000 0.222 0.000 0.000 0.000 0.000 0.000 0.865 0.000 0.000 0.068 0.000 -0.000 0.068 0.000 0.000 0.005 -0.000 0.000 0.407 -0.250 0.000 0.222 0.000 0.000 0.030 0.000 0.000 0.000 0.000 0.000 0.068 0.000 0.000 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- CHARGE: cpu time 0.03: real time 0.03 FORLOC: cpu time 0.01: real time 0.01 FORNL : cpu time 0.00: real time 0.00 STRESS: cpu time 0.04: real time 0.04 FORCOR: cpu time 0.20: real time 0.20 FORHAR: cpu time 0.05: real time 0.05 MIXING: cpu time 0.01: real time 0.01 OFIELD: cpu time 0.00: real time 0.00 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1.34314 1.34314 1.34314 Ewald -82.84110 -82.84110 182.05531 0.00000 0.00000 0.00000 Hartree 145.31579 145.31579 210.54900 -0.00000 -0.00000 -0.00000 E(xc) -44.18669 -44.18669 -43.07278 0.00000 -0.00000 -0.00000 Local -199.65784 -199.65784 -499.72162 0.00000 0.00000 -0.00000 n-local -18.81957 -18.81956 -30.48028 0.00000 0.00000 -0.00000 augment 6.26488 6.26488 5.59291 0.00000 -0.00000 -0.00000 Kinetic 191.80015 191.80012 176.47964 -0.00001 -0.00000 0.00000 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -0.78126 -0.78126 2.74532 0.00000 0.00000 0.00000 in kB -3.84757 -3.84757 13.52029 0.00000 0.00000 0.00000 external pressure = 1.94 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 325.33 direct lattice vectors reciprocal lattice vectors 6.500000000 0.000000000 0.000000000 0.153846154 0.000000000 0.000000000 0.000000000 6.500000000 0.000000000 0.000000000 0.153846154 0.000000000 0.000000000 0.000000000 7.700000000 0.000000000 0.000000000 0.129870130 length of vectors 6.500000000 6.500000000 7.700000000 0.153846154 0.153846154 0.129870130 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.832E-13 -.402E-12 0.242E+03 -.951E-17 0.131E-16 -.273E+03 0.808E-27 0.121E-26 0.280E+02 -.132E-13 -.123E-13 0.284E-03 0.316E-12 -.708E-12 -.209E+03 0.498E-16 0.113E-15 0.273E+03 0.323E-26 0.000E+00 -.613E+02 -.649E-13 -.565E-13 -.736E-02 ----------------------------------------------------------------------------------------------- 0.399E-12 -.111E-11 0.333E+02 0.402E-16 0.126E-15 0.000E+00 0.404E-26 0.121E-26 -.333E+02 -.781E-13 -.688E-13 -.708E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.25000 3.25000 3.29070 -0.000000 0.000000 -3.084955 3.25000 3.25000 4.40930 0.000000 -0.000000 3.084955 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.003305 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -14.75825182 eV energy without entropy= -14.76984763 energy(sigma->0) = -14.76211709 d Force = 0.1016441E+00[-0.260E+00, 0.464E+00] d Energy = 0.1386718E+00-0.370E-01 d Force =-0.2146974E+02[-0.231E+02,-0.199E+02] d Ewald =-0.2141254E+02-0.572E-01 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.21: real time 0.21 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.05: real time 0.05 FEWALD executed in parallel FEWALD: cpu time 0.00: real time 0.00 ORTHCH: cpu time 0.00: real time 0.00 LOOP+: cpu time 3.55: real time 3.55 ----------------------------------------- Iteration 10( 1) --------------------------------------- POTLOK: cpu time 0.22: real time 0.22 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.07: real time 0.07 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.33: real time 0.33 eigenvalue-minimisations : 24 total energy-change (2. order) :-0.3988952E-01 (-0.2414034E+00) number of electron 9.9999999 magnetization augmentation part 0.6507448 magnetization Broyden mixing: rms(total) = 0.71466E-01 rms(broyden)= 0.71290E-01 rms(prec ) = 0.86869E-01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = 8.30485856 -Hartree energ DENC = -496.49279933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 40.45710459 PAW double counting = 906.88997141 -909.38161211 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -145.32072520 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -14.79804474 eV energy without entropy = -14.80964055 energy(sigma->0) = -14.80191001 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 2) --------------------------------------- POTLOK: cpu time 0.21: real time 0.21 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.07: real time 0.07 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.32: real time 0.32 eigenvalue-minimisations : 24 total energy-change (2. order) : 0.2974061E-02 (-0.4743122E-02) number of electron 9.9999999 magnetization augmentation part 0.6480968 magnetization Broyden mixing: rms(total) = 0.32755E-01 rms(broyden)= 0.32726E-01 rms(prec ) = 0.41186E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4462 1.4462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = 8.30485856 -Hartree energ DENC = -495.57846718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 40.40315213 PAW double counting = 882.51747369 -884.99168728 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -146.19555794 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -14.79507068 eV energy without entropy = -14.80666649 energy(sigma->0) = -14.79893595 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 3) --------------------------------------- POTLOK: cpu time 0.20: real time 0.20 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.07: real time 0.07 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.32: real time 0.32 eigenvalue-minimisations : 24 total energy-change (2. order) : 0.1829190E-02 (-0.6728596E-03) number of electron 9.9999999 magnetization augmentation part 0.6497727 magnetization Broyden mixing: rms(total) = 0.10583E-01 rms(broyden)= 0.10565E-01 rms(prec ) = 0.11942E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4521 0.9646 1.9397 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = 8.30485856 -Hartree energ DENC = -494.79887904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 40.36008085 PAW double counting = 864.79385608 -867.24391052 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -146.95440476 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -14.79324149 eV energy without entropy = -14.80483730 energy(sigma->0) = -14.79710676 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 4) --------------------------------------- POTLOK: cpu time 0.20: real time 0.20 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.07: real time 0.07 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 0.28: real time 0.28 eigenvalue-minimisations : 24 total energy-change (2. order) :-0.8546304E-04 (-0.2689403E-04) number of electron 9.9999999 magnetization augmentation part 0.6497727 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = 8.30485856 -Hartree energ DENC = -494.73706883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 40.35672273 PAW double counting = 858.08751018 -860.53314687 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -147.01736007 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -14.79332695 eV energy without entropy = -14.80492276 energy(sigma->0) = -14.79719222 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7215 (the norm of the test charge is 1.0000) 1 -61.3194 2 -83.1119 E-fermi : -8.4623 XC(G=0): -1.6780 alpha+bet : -0.5383 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.7448 2.00000 2 -13.6143 2.00000 3 -11.2594 2.00000 4 -11.2594 2.00000 5 -8.6307 2.00000 6 -1.7330 0.00000 7 -1.7330 0.00000 8 -0.1979 0.00000 9 1.8032 0.00000 10 2.1884 0.00000 11 2.6834 0.00000 12 3.0485 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.390 13.821 0.000 0.025 0.000 -0.000 -0.081 -0.000 13.821 18.385 0.000 0.032 0.000 -0.000 -0.107 -0.000 0.000 0.000 -4.527 -0.000 0.000 8.865 0.000 -0.000 0.025 0.032 -0.000 -4.534 0.000 0.000 8.866 -0.000 0.000 0.000 0.000 0.000 -4.527 -0.000 -0.000 8.865 -0.000 -0.000 8.865 0.000 -0.000 -19.508 -0.000 0.000 -0.081 -0.107 0.000 8.866 -0.000 -0.000 -19.484 0.000 -0.000 -0.000 -0.000 -0.000 8.865 0.000 0.000 -19.508 total augmentation occupancy for first ion, spin component: 1 7.438 -3.392 -0.000 2.063 0.000 -0.000 0.372 -0.000 -3.392 1.946 0.000 -1.586 0.000 0.000 -0.229 0.000 -0.000 0.000 0.822 -0.000 0.000 0.062 0.000 0.000 2.063 -1.586 -0.000 2.215 0.000 0.000 0.210 0.000 0.000 0.000 0.000 0.000 0.822 0.000 0.000 0.062 -0.000 0.000 0.062 -0.000 0.000 0.005 -0.000 0.000 0.372 -0.229 0.000 0.210 0.000 -0.000 0.028 0.000 -0.000 0.000 0.000 0.000 0.062 0.000 0.000 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- CHARGE: cpu time 0.03: real time 0.03 FORLOC: cpu time 0.01: real time 0.01 FORNL : cpu time 0.00: real time 0.00 STRESS: cpu time 0.04: real time 0.04 FORCOR: cpu time 0.20: real time 0.20 FORHAR: cpu time 0.05: real time 0.05 MIXING: cpu time 0.01: real time 0.01 OFIELD: cpu time 0.00: real time 0.00 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1.34314 1.34314 1.34314 Ewald -82.96694 -82.96694 174.23874 -0.00000 0.00000 0.00000 Hartree 142.80093 142.80093 209.24399 -0.00000 -0.00000 -0.00000 E(xc) -43.93274 -43.93274 -42.82583 -0.00000 -0.00000 -0.00000 Local -196.32872 -196.32872 -494.25454 0.00000 0.00000 -0.00000 n-local -18.41252 -18.41241 -29.62429 0.00001 0.00000 -0.00000 augment 6.21570 6.21570 5.76967 0.00000 0.00000 -0.00000 Kinetic 190.54064 190.54042 174.73519 -0.00006 -0.00000 -0.00000 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -0.74055 -0.74055 -1.37393 0.00000 0.00000 0.00000 in kB -3.64710 -3.64710 -6.76642 0.00000 0.00000 0.00000 external pressure = -4.69 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 325.33 direct lattice vectors reciprocal lattice vectors 6.500000000 0.000000000 0.000000000 0.153846154 0.000000000 0.000000000 0.000000000 6.500000000 0.000000000 0.000000000 0.153846154 0.000000000 0.000000000 0.000000000 7.700000000 0.000000000 0.000000000 0.129870130 length of vectors 6.500000000 6.500000000 7.700000000 0.153846154 0.153846154 0.129870130 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.870E-13 -.293E-12 0.231E+03 -.151E-15 0.119E-15 -.259E+03 0.000E+00 0.404E-27 0.280E+02 -.171E-13 0.791E-14 -.259E-01 0.316E-12 -.695E-12 -.200E+03 0.192E-15 0.707E-17 0.259E+03 -.323E-26 0.000E+00 -.591E+02 -.596E-13 -.504E-13 -.538E-02 ----------------------------------------------------------------------------------------------- 0.403E-12 -.988E-12 0.311E+02 0.402E-16 0.126E-15 0.000E+00 -.323E-26 0.404E-27 -.311E+02 -.767E-13 -.425E-13 -.313E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.25000 3.25000 3.27553 -0.000000 0.000000 0.635669 3.25000 3.25000 4.42447 0.000000 0.000000 -0.635669 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.019002 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -14.79332695 eV energy without entropy= -14.80492276 energy(sigma->0) = -14.79719222 d Force = 0.3714717E-01[-0.193E-01, 0.936E-01] d Energy = 0.3507513E-01 0.207E-02 d Force = 0.8071140E+01[ 0.785E+01, 0.829E+01] d Ewald = 0.8068224E+01 0.292E-02 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.20: real time 0.20 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.05: real time 0.05 FEWALD executed in parallel FEWALD: cpu time 0.00: real time 0.00 ORTHCH: cpu time 0.00: real time 0.00 LOOP+: cpu time 1.85: real time 1.85 ----------------------------------------- Iteration 11( 1) --------------------------------------- POTLOK: cpu time 0.20: real time 0.20 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.08: real time 0.08 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.32: real time 0.32 eigenvalue-minimisations : 24 total energy-change (2. order) :-0.2033571E-02 (-0.6917786E-02) number of electron 10.0000000 magnetization augmentation part 0.6523831 magnetization Broyden mixing: rms(total) = 0.12503E-01 rms(broyden)= 0.12477E-01 rms(prec ) = 0.15002E-01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = 9.65245981 -Hartree energ DENC = -495.57279516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 40.38240595 PAW double counting = 853.44976316 -855.89462255 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -147.55764361 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -14.79527506 eV energy without entropy = -14.80687087 energy(sigma->0) = -14.79914033 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 2) --------------------------------------- POTLOK: cpu time 0.21: real time 0.21 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.08: real time 0.08 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.32: real time 0.32 eigenvalue-minimisations : 24 total energy-change (2. order) :-0.4029298E-05 (-0.1549433E-03) number of electron 10.0000000 magnetization augmentation part 0.6528642 magnetization Broyden mixing: rms(total) = 0.54083E-02 rms(broyden)= 0.54031E-02 rms(prec ) = 0.68900E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3379 1.3379 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = 9.65245981 -Hartree energ DENC = -495.72579238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 40.39134889 PAW double counting = 857.50680398 -859.95468776 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -147.41056897 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -14.79527909 eV energy without entropy = -14.80687490 energy(sigma->0) = -14.79914436 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 3) --------------------------------------- POTLOK: cpu time 0.21: real time 0.21 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 0.07: real time 0.07 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 0.28: real time 0.28 eigenvalue-minimisations : 24 total energy-change (2. order) : 0.3174200E-06 (-0.1816710E-04) number of electron 10.0000000 magnetization augmentation part 0.6528642 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.34314163 Ewald energy TEWEN = 9.65245981 -Hartree energ DENC = -495.84927049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 40.39800632 PAW double counting = 860.07209598 -862.52400352 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -147.28972420 atomic energy EATOM = 579.39041991 --------------------------------------------------- free energy TOTEN = -14.79527877 eV energy without entropy = -14.80687458 energy(sigma->0) = -14.79914404 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7215 (the norm of the test charge is 1.0000) 1 -61.2897 2 -83.1316 E-fermi : -8.4502 XC(G=0): -1.7332 alpha+bet : -0.5383 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.8192 2.00000 2 -13.6053 2.00000 3 -11.3008 2.00000 4 -11.3008 2.00000 5 -8.6186 2.00000 6 -1.6806 0.00000 7 -1.6806 0.00000 8 -0.2527 0.00000 9 1.7600 0.00000 10 2.1332 0.00000 11 2.6330 0.00000 12 2.9973 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.389 13.820 0.000 0.025 0.000 -0.000 -0.083 -0.000 13.820 18.384 0.000 0.033 0.000 -0.000 -0.110 -0.000 0.000 0.000 -4.525 -0.000 0.000 8.860 0.000 -0.000 0.025 0.033 -0.000 -4.533 0.000 0.000 8.863 -0.000 0.000 0.000 0.000 0.000 -4.525 -0.000 -0.000 8.860 -0.000 -0.000 8.860 0.000 -0.000 -19.497 -0.000 0.000 -0.083 -0.110 0.000 8.863 -0.000 -0.000 -19.477 0.000 -0.000 -0.000 -0.000 -0.000 8.860 0.000 0.000 -19.497 total augmentation occupancy for first ion, spin component: 1 7.556 -3.460 0.000 2.093 0.000 0.000 0.377 0.000 -3.460 1.982 -0.000 -1.603 0.000 0.000 -0.232 -0.000 0.000 -0.000 0.831 -0.000 0.000 0.063 0.000 0.000 2.093 -1.603 -0.000 2.233 0.000 -0.000 0.212 0.000 0.000 0.000 0.000 0.000 0.831 0.000 0.000 0.063 0.000 0.000 0.063 0.000 0.000 0.005 0.000 0.000 0.377 -0.232 0.000 0.212 0.000 0.000 0.028 0.000 0.000 -0.000 0.000 0.000 0.063 0.000 0.000 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- CHARGE: cpu time 0.03: real time 0.03 FORLOC: cpu time 0.01: real time 0.01 FORNL : cpu time 0.00: real time 0.00 STRESS: cpu time 0.04: real time 0.04 FORCOR: cpu time 0.20: real time 0.20 FORHAR: cpu time 0.05: real time 0.05 MIXING: cpu time 0.01: real time 0.01 OFIELD: cpu time 0.00: real time 0.00 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1.34314 1.34314 1.34314 Ewald -82.94528 -82.94528 175.54302 -0.00000 -0.00000 -0.00000 Hartree 143.20920 143.20920 209.44718 -0.00000 -0.00000 -0.00000 E(xc) -43.97737 -43.97737 -42.86850 -0.00000 0.00000 -0.00000 Local -196.87954 -196.87954 -495.18922 0.00000 -0.00000 -0.00000 n-local -18.47759 -18.47760 -29.76285 -0.00000 0.00000 -0.00000 augment 6.22326 6.22326 5.74297 -0.00000 0.00000 -0.00000 Kinetic 190.73850 190.73847 174.99217 0.00002 0.00000 0.00000 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -0.76569 -0.76569 -0.75209 0.00000 0.00000 0.00000 in kB -3.77091 -3.77091 -3.70395 0.00000 0.00000 0.00000 external pressure = -3.75 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 325.33 direct lattice vectors reciprocal lattice vectors 6.500000000 0.000000000 0.000000000 0.153846154 0.000000000 0.000000000 0.000000000 6.500000000 0.000000000 0.000000000 0.153846154 0.000000000 0.000000000 0.000000000 7.700000000 0.000000000 0.000000000 0.129870130 length of vectors 6.500000000 6.500000000 7.700000000 0.153846154 0.153846154 0.129870130 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.962E-13 -.253E-12 0.233E+03 0.977E-16 0.492E-16 -.261E+03 -.404E-27 0.000E+00 0.280E+02 -.133E-13 -.130E-12 -.726E-02 0.311E-12 -.149E-12 -.202E+03 -.575E-16 0.772E-16 0.261E+03 0.000E+00 0.323E-26 -.595E+02 -.638E-13 -.221E-12 0.502E-01 ----------------------------------------------------------------------------------------------- 0.408E-12 -.402E-12 0.314E+02 0.402E-16 0.126E-15 0.000E+00 -.404E-27 0.323E-26 -.315E+02 -.770E-13 -.351E-12 0.429E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.25000 3.25000 3.27812 0.000000 0.000000 0.045444 3.25000 3.25000 4.42188 -0.000000 -0.000000 -0.045444 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.001671 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -14.79527877 eV energy without entropy= -14.80687458 energy(sigma->0) = -14.79914404 d Force = 0.1764901E-02[ 0.236E-03, 0.329E-02] d Energy = 0.1951820E-02-0.187E-03 d Force =-0.1347615E+01[-0.135E+01,-0.134E+01] d Ewald =-0.1347601E+01-0.139E-04 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.20: real time 0.20 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- reached required accuracy - stopping structural energy minimisation writing wavefunctions LOOP+: cpu time 2.00: real time 2.00 4ORBIT: cpu time 0.00: real time 0.00 total amount of memory used by VASP on root node 51227. kBytes ======================================================================== base : 30000. kBytes nonl-proj : 953. kBytes fftplans : 6407. kBytes grid : 13575. kBytes one-center: 6. kBytes wavefun : 286. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 42.659 User time (sec): 41.640 System time (sec): 1.020 Elapsed time (sec): 43.683 Maximum memory used (kb): 54184. Average memory used (kb): 0. Minor page faults: 261082 Major page faults: 2 Voluntary context switches: 18