vasp.5.4.4 18Apr17 (build Jan 07 2020 13:47:42) complex executed on MaryLou date 2020.05.20 08:28:11 serial version -------------------------------------------------------------------------------------------------------- INCAR: POTCAR: PAW_PBE V_sv 02Aug2007 POTCAR: PAW_PBE Nb_sv 25May2007 POTCAR: PAW_PBE Co 02Aug2007 POTCAR: PAW_PBE V_sv 02Aug2007 VRHFIN =V: p6 d4 s1 LEXCH = PE EATOM = 1952.1149 eV, 143.4764 Ry TITEL = PAW_PBE V_sv 02Aug2007 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.000 partial core radius POMASS = 50.941; ZVAL = 13.000 mass and valenz RCORE = 2.300 outmost cutoff radius RWIGS = 2.300; RWIGS = 1.217 wigner-seitz radius (au A) ENMAX = 263.673; ENMIN = 197.755 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 526.568 RMAX = 2.359 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.430 radius for radial grids RDEPT = 1.870 core radius for aug-charge Atomic configuration 8 entries n l j E occ. 1 0 0.50 -5360.7193 2.0000 2 0 0.50 -598.4546 2.0000 2 1 1.50 -499.0155 6.0000 3 0 0.50 -66.5711 2.0000 4 0 0.50 -3.8743 1.0000 3 1 1.50 -40.5282 6.0000 3 2 2.50 -2.4291 4.0000 4 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 0 -66.5711413 23 1.800 0 -3.8742736 23 2.300 1 -40.5282350 23 2.000 1 5.4423304 23 2.000 2 -2.4290848 23 2.300 2 -1.0472431 23 2.300 3 -1.3605826 23 2.300 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 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 non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE Nb_sv 25May2007 VRHFIN =Nb: 4p5s4d LEXCH = PE EATOM = 1555.1913 eV, 114.3033 Ry TITEL = PAW_PBE Nb_sv 25May2007 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.800 partial core radius POMASS = 92.910; ZVAL = 13.000 mass and valenz RCORE = 2.400 outmost cutoff radius RWIGS = 2.400; RWIGS = 1.270 wigner-seitz radius (au A) ENMAX = 293.235; ENMIN = 219.927 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 455.659 DEXC = 0.000 RMAX = 2.456 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.451 radius for radial grids RDEPT = 1.956 core radius for aug-charge Atomic configuration 11 entries n l j E occ. 1 0 0.50 -18805.2457 2.0000 2 0 0.50 -2630.2869 2.0000 2 1 1.50 -2348.4046 6.0000 3 0 0.50 -438.8757 2.0000 3 1 1.50 -346.7588 6.0000 3 2 2.50 -196.2560 10.0000 4 0 0.50 -58.3859 2.0000 5 0 0.50 -3.9816 1.0000 4 1 1.50 -34.5141 6.0000 4 2 2.50 -3.0408 4.0000 4 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 0 -58.3859094 23 2.200 0 -3.9816262 23 2.200 1 -34.5140738 23 2.200 1 13.6058260 23 2.200 2 -3.0408010 23 2.200 2 -0.1283038 23 2.200 3 -1.3605826 23 2.400 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 non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE Co 02Aug2007 VRHFIN =Co: d8 s1 LEXCH = PE EATOM = 813.3670 eV, 59.7808 Ry TITEL = PAW_PBE Co 02Aug2007 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.000 partial core radius POMASS = 58.933; ZVAL = 9.000 mass and valenz RCORE = 2.300 outmost cutoff radius RWIGS = 2.460; RWIGS = 1.302 wigner-seitz radius (au A) ENMAX = 267.968; ENMIN = 200.976 eV RCLOC = 1.203 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 477.818 DEXC = 0.000 RMAX = 2.360 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.393 radius for radial grids RDEPT = 1.864 core radius for aug-charge Atomic configuration 9 entries n l j E occ. 1 0 0.50 -7587.6674 2.0000 2 0 0.50 -893.6084 2.0000 2 1 1.50 -764.5805 6.0000 3 0 0.50 -97.5973 2.0000 3 1 1.50 -60.9648 6.0000 3 2 2.50 -4.2382 8.0000 4 0 0.50 -4.3746 1.0000 4 1 1.50 -4.0817 0.0000 4 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -4.2382362 23 2.300 2 -5.5988188 23 2.300 0 -4.3745797 23 2.300 0 5.7660125 23 2.300 1 -2.7211652 23 2.300 1 16.9860234 23 2.300 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in 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 = 6 number of lm-projection operators is LMMAX = 18 PAW_PBE V_sv 02Aug2007 : energy of atom 1 EATOM=-1952.1149 kinetic energy error for atom= 0.0270 (will be added to EATOM!!) PAW_PBE Nb_sv 25May2007 : energy of atom 2 EATOM=-1555.1913 kinetic energy error for atom= 0.0186 (will be added to EATOM!!) PAW_PBE Co 02Aug2007 : energy of atom 3 EATOM= -813.3670 kinetic energy error for atom= 0.0075 (will be added to EATOM!!) POSCAR: V_4Nb_2Co_2 Enum_fcc Terna str 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 0.000 0.000 0.000- 4 2.71 5 2.71 3 2.71 8 2.71 3 2.71 8 2.71 2 2.71 7 2.71 7 2.71 2 2.71 2 0.500 0.375 0.125- 8 2.71 6 2.71 5 2.71 5 2.71 6 2.71 4 2.71 4 2.71 7 2.71 1 2.71 1 2.71 3 0.500 0.875 0.625- 7 2.71 4 2.71 4 2.71 1 2.71 1 2.71 8 2.71 5 2.71 6 2.71 5 2.71 6 2.71 4 0.000 0.250 0.750- 1 2.71 3 2.71 3 2.71 7 2.71 7 2.71 2 2.71 2 2.71 6 2.71 8 2.71 8 2.71 5 0.000 0.750 0.250- 1 2.71 8 2.71 8 2.71 2 2.71 2 2.71 7 2.71 7 2.71 6 2.71 3 2.71 3 2.71 6 0.000 0.500 0.500- 2 2.71 7 2.71 2 2.71 7 2.71 5 2.71 4 2.71 3 2.71 3 2.71 8 2.71 8 2.71 7 0.500 0.125 0.375- 3 2.71 4 2.71 6 2.71 4 2.71 6 2.71 5 2.71 5 2.71 2 2.71 1 2.71 1 2.71 8 0.500 0.625 0.875- 2 2.71 5 2.71 5 2.71 1 2.71 1 2.71 3 2.71 4 2.71 4 2.71 6 2.71 6 2.71 LATTYP: Found a base centered orthorhombic cell. ALAT = 7.6587820000 B/A-ratio = 1.4142135624 C/A-ratio = 0.3535534829 Lattice vectors: A1 = ( -3.8293910000, 3.8293910000, -3.8293910000) A2 = ( 3.8293910000, -3.8293910000, -3.8293910000) A3 = ( -1.9146960000, -1.9146960000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a base centered orthorhombic supercell. Subroutine GETGRP returns: Found 8 space group operations (whereof 4 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_2v. The point group associated with its full space group is D_2h. 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 base centered orthorhombic supercell. Subroutine GETGRP returns: Found 8 space group operations (whereof 4 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_2v. The point group associated with its full space group is D_2h. Analysis of structural, dynamic, and magnetic symmetry: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a base centered orthorhombic supercell. Subroutine GETGRP returns: Found 8 space group operations (whereof 4 operations were pure point group operations) out of a pool of 8 trial point group operations. The magnetic configuration has the point symmetry C_2v. The point group associated with its full space group is D_2h. Subroutine INISYM returns: Found 8 space group operations (whereof 4 operations are pure point group operations), and found 1 'primitive' translations KPOINTS: Dynamic K-point generation: number of ir k-points in reciprocal lattice Space group operators: irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z 1 1.000000 0.000001 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 -1.000000 180.000000 0.707107 0.707107 0.000000 0.000000 0.000000 0.000000 3 1.000000 180.000000 0.707107 -0.707107 0.000000 0.000000 0.000000 0.000000 4 -1.000000 180.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 5 -1.000000 0.000001 1.000000 0.000000 0.000000 0.000000 -0.750000 -0.250000 6 1.000000 180.000000 0.707107 0.707107 0.000000 0.000000 -0.750000 -0.250000 7 -1.000000 180.000000 0.707107 -0.707107 0.000000 0.000000 -0.750000 -0.250000 8 1.000000 180.000000 0.000000 0.000000 1.000000 0.000000 -0.750000 -0.250000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 225 k-points in BZ NKDIM = 225 number of bands NBANDS= 98 number of dos NEDOS = 301 number of ions NIONS = 8 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 41472 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 6666 dimension x,y,z NGX = 18 NGY = 48 NGZ = 48 dimension x,y,z NGXF= 28 NGYF= 70 NGZF= 70 support grid NGXF= 28 NGYF= 70 NGZF= 70 ions per type = 4 2 2 NGX,Y,Z is equivalent to a cutoff of 11.05, 12.03, 12.03 a.u. NGXF,Y,Z is equivalent to a cutoff of 17.19, 17.55, 17.55 a.u. SYSTEM = VNbCo POSCAR = V_4Nb_2Co_2 Enum_fcc Terna str Startparameter for this run: NWRITE = 2 write-flag & timer PREC = high 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 = 2 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 = 410.5 eV 30.17 Ry 5.49 a.u. 4.47 10.96 10.96*2*pi/ulx,y,z ENINI = 410.5 initial cutoff ENAUG = 526.6 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 0.00000 Ionic relaxation EDIFFG = 0.1E-02 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 0 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= -0.168E-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 = 50.94 92.91 58.93 Ionic Valenz ZVAL = 13.00 13.00 9.00 Atomic Wigner-Seitz radii RWIGS = -1.00 -1.00 -1.00 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 96.0000 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 = 0.10 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.26E-06 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 14.04 94.74 Fermi-wavevector in a.u.,A,eV,Ry = 1.553670 2.936011 32.842981 2.413891 Thomas-Fermi vector in A = 2.657867 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = T write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 10 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 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 (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run 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 50 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 = 0.10 -------------------------------------------------------------------------------------------------------- energy-cutoff : 410.53 volume of cell : 112.31 direct lattice vectors reciprocal lattice vectors 1.914696000 1.914696000 0.000000000 0.261138061 0.261138061 0.000000000 -3.829391000 3.829391000 3.829391000 -0.065284532 0.065284532 0.130569064 3.829391000 -3.829391000 3.829391000 0.065284532 -0.065284532 0.130569064 length of vectors 2.707789051 6.632699774 6.632699774 0.369304987 0.159913792 0.159913792 k-points in units of 2pi/SCALE and weight: Dynamic K-point generation: number of ir 0.00000000 0.00000000 0.00000000 0.001 0.01536106 0.01536106 0.00000000 0.001 0.03072212 0.03072212 0.00000000 0.001 0.04608319 0.04608319 0.00000000 0.001 0.06144425 0.06144425 0.00000000 0.001 0.07680531 0.07680531 0.00000000 0.001 0.09216637 0.09216637 0.00000000 0.001 0.10752744 0.10752744 0.00000000 0.001 0.12288850 0.12288850 0.00000000 0.001 0.00725384 -0.00725384 0.01450767 0.003 0.02261490 0.00810723 0.01450767 0.006 0.03797596 0.02346829 0.01450767 0.006 0.05333702 0.03882935 0.01450767 0.006 0.06869809 0.05419041 0.01450767 0.006 0.08405915 0.06955148 0.01450767 0.006 0.09942021 0.08491254 0.01450767 0.006 0.11478127 0.10027360 0.01450767 0.006 0.13014234 0.11563466 0.01450767 0.006 0.01450767 -0.01450767 0.02901535 0.003 0.02986874 0.00085339 0.02901535 0.006 0.04522980 0.01621445 0.02901535 0.006 0.06059086 0.03157551 0.02901535 0.006 0.07595192 0.04693658 0.02901535 0.006 0.09131299 0.06229764 0.02901535 0.006 0.10667405 0.07765870 0.02901535 0.006 0.12203511 0.09301976 0.02901535 0.006 0.13739617 0.10838083 0.02901535 0.006 0.02176151 -0.02176151 0.04352302 0.003 0.03712257 -0.00640045 0.04352302 0.006 0.05248364 0.00896061 0.04352302 0.006 0.06784470 0.02432168 0.04352302 0.006 0.08320576 0.03968274 0.04352302 0.006 0.09856682 0.05504380 0.04352302 0.006 0.11392789 0.07040486 0.04352302 0.006 0.12928895 0.08576593 0.04352302 0.006 0.14465001 0.10112699 0.04352302 0.006 0.02901535 -0.02901535 0.05803070 0.003 0.04437641 -0.01365429 0.05803070 0.006 0.05973747 0.00170678 0.05803070 0.006 0.07509853 0.01706784 0.05803070 0.006 0.09045960 0.03242890 0.05803070 0.006 0.10582066 0.04778996 0.05803070 0.006 0.12118172 0.06315103 0.05803070 0.006 0.13654278 0.07851209 0.05803070 0.006 0.15190385 0.09387315 0.05803070 0.006 0.00000000 0.00000000 0.02901535 0.001 0.01536106 0.01536106 0.02901535 0.003 0.03072212 0.03072212 0.02901535 0.003 0.04608319 0.04608319 0.02901535 0.003 0.06144425 0.06144425 0.02901535 0.003 0.07680531 0.07680531 0.02901535 0.003 0.09216637 0.09216637 0.02901535 0.003 0.10752744 0.10752744 0.02901535 0.003 0.12288850 0.12288850 0.02901535 0.003 0.00725384 -0.00725384 0.04352302 0.003 0.02261490 0.00810723 0.04352302 0.006 0.03797596 0.02346829 0.04352302 0.006 0.05333702 0.03882935 0.04352302 0.006 0.06869809 0.05419041 0.04352302 0.006 0.08405915 0.06955148 0.04352302 0.006 0.09942021 0.08491254 0.04352302 0.006 0.11478127 0.10027360 0.04352302 0.006 0.13014234 0.11563466 0.04352302 0.006 0.01450767 -0.01450767 0.05803070 0.003 0.02986874 0.00085339 0.05803070 0.006 0.04522980 0.01621445 0.05803070 0.006 0.06059086 0.03157551 0.05803070 0.006 0.07595192 0.04693658 0.05803070 0.006 0.09131299 0.06229764 0.05803070 0.006 0.10667405 0.07765870 0.05803070 0.006 0.12203511 0.09301976 0.05803070 0.006 0.13739617 0.10838083 0.05803070 0.006 0.02176151 -0.02176151 0.07253837 0.003 0.03712257 -0.00640045 0.07253837 0.006 0.05248364 0.00896061 0.07253837 0.006 0.06784470 0.02432168 0.07253837 0.006 0.08320576 0.03968274 0.07253837 0.006 0.09856682 0.05504380 0.07253837 0.006 0.11392789 0.07040486 0.07253837 0.006 0.12928895 0.08576593 0.07253837 0.006 0.14465001 0.10112699 0.07253837 0.006 -0.03626918 0.03626918 -0.04352302 0.003 -0.02090812 0.05163025 -0.04352302 0.006 -0.00554706 0.06699131 -0.04352302 0.006 0.00981400 0.08235237 -0.04352302 0.006 0.02517506 0.09771343 -0.04352302 0.006 0.04053613 0.11307450 -0.04352302 0.006 0.05589719 0.12843556 -0.04352302 0.006 0.07125825 0.14379662 -0.04352302 0.006 0.08661931 0.15915768 -0.04352302 0.006 -0.02901535 0.02901535 -0.02901535 0.003 -0.01365429 0.04437641 -0.02901535 0.006 0.00170678 0.05973747 -0.02901535 0.006 0.01706784 0.07509853 -0.02901535 0.006 0.03242890 0.09045960 -0.02901535 0.006 0.04778996 0.10582066 -0.02901535 0.006 0.06315103 0.12118172 -0.02901535 0.006 0.07851209 0.13654278 -0.02901535 0.006 0.09387315 0.15190385 -0.02901535 0.006 -0.02176151 0.02176151 -0.01450767 0.003 -0.00640045 0.03712257 -0.01450767 0.006 0.00896061 0.05248364 -0.01450767 0.006 0.02432168 0.06784470 -0.01450767 0.006 0.03968274 0.08320576 -0.01450767 0.006 0.05504380 0.09856682 -0.01450767 0.006 0.07040486 0.11392789 -0.01450767 0.006 0.08576593 0.12928895 -0.01450767 0.006 0.10112699 0.14465001 -0.01450767 0.006 -0.01450767 0.01450767 0.00000000 0.001 0.00085339 0.02986874 0.00000000 0.003 0.01621445 0.04522980 0.00000000 0.003 0.03157551 0.06059086 0.00000000 0.003 0.04693658 0.07595192 0.00000000 0.003 0.06229764 0.09131299 0.00000000 0.003 0.07765870 0.10667405 0.00000000 0.003 0.09301976 0.12203511 0.00000000 0.003 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0.00000000 0.44444444 -0.44444444 0.001 0.05882353 0.44444444 -0.44444444 0.003 0.11764706 0.44444444 -0.44444444 0.003 0.17647059 0.44444444 -0.44444444 0.003 0.23529412 0.44444444 -0.44444444 0.003 0.29411765 0.44444444 -0.44444444 0.003 0.35294118 0.44444444 -0.44444444 0.003 0.41176471 0.44444444 -0.44444444 0.003 0.47058824 0.44444444 -0.44444444 0.003 position of ions in fractional coordinates (direct lattice) 0.00000000 0.00000000 0.00000000 0.50000000 0.37500010 0.12500003 0.50000000 0.87500010 0.62500003 0.00000000 0.24999993 0.75000007 0.00000000 0.75000007 0.24999993 0.00000000 0.50000000 0.50000000 0.50000000 0.12500003 0.37500010 0.50000000 0.62500003 0.87500010 position of ions in cartesian coordinates (Angst): 0.00000000 0.00000000 0.00000000 0.00000000 1.91469600 1.91469600 0.00000000 1.91469600 5.74408700 1.91469600 -1.91469600 3.82939100 -1.91469600 1.91469600 3.82939100 0.00000000 0.00000000 3.82939100 1.91469600 0.00000000 1.91469600 1.91469600 0.00000000 5.74408700 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 2133 k-point 2 : 0.0588 0.0000 0.0000 plane waves: 2113 k-point 3 : 0.1176 0.0000 0.0000 plane waves: 2127 k-point 4 : 0.1765 0.0000 0.0000 plane waves: 2119 k-point 5 : 0.2353 0.0000 0.0000 plane waves: 2119 k-point 6 : 0.2941 0.0000 0.0000 plane waves: 2121 k-point 7 : 0.3529 0.0000 0.0000 plane waves: 2111 k-point 8 : 0.4118 0.0000 0.0000 plane waves: 2097 k-point 9 : 0.4706 0.0000 0.0000 plane waves: 2073 k-point 10 : 0.0000 0.0000 0.1111 plane waves: 2128 k-point 11 : 0.0588 0.0000 0.1111 plane waves: 2128 k-point 12 : 0.1176 0.0000 0.1111 plane waves: 2127 k-point 13 : 0.1765 0.0000 0.1111 plane waves: 2122 k-point 14 : 0.2353 0.0000 0.1111 plane waves: 2119 k-point 15 : 0.2941 0.0000 0.1111 plane waves: 2118 k-point 16 : 0.3529 0.0000 0.1111 plane waves: 2118 k-point 17 : 0.4118 0.0000 0.1111 plane waves: 2102 k-point 18 : 0.4706 0.0000 0.1111 plane waves: 2083 k-point 19 : 0.0000 0.0000 0.2222 plane waves: 2128 k-point 20 : 0.0588 0.0000 0.2222 plane waves: 2134 k-point 21 : 0.1176 0.0000 0.2222 plane waves: 2132 k-point 22 : 0.1765 0.0000 0.2222 plane waves: 2122 k-point 23 : 0.2353 0.0000 0.2222 plane waves: 2126 k-point 24 : 0.2941 0.0000 0.2222 plane waves: 2121 k-point 25 : 0.3529 0.0000 0.2222 plane waves: 2123 k-point 26 : 0.4118 0.0000 0.2222 plane waves: 2109 k-point 27 : 0.4706 0.0000 0.2222 plane waves: 2102 k-point 28 : 0.0000 0.0000 0.3333 plane waves: 2120 k-point 29 : 0.0588 0.0000 0.3333 plane waves: 2124 k-point 30 : 0.1176 0.0000 0.3333 plane waves: 2128 k-point 31 : 0.1765 0.0000 0.3333 plane waves: 2121 k-point 32 : 0.2353 0.0000 0.3333 plane waves: 2128 k-point 33 : 0.2941 0.0000 0.3333 plane waves: 2123 k-point 34 : 0.3529 0.0000 0.3333 plane waves: 2112 k-point 35 : 0.4118 0.0000 0.3333 plane waves: 2106 k-point 36 : 0.4706 0.0000 0.3333 plane waves: 2103 k-point 37 : 0.0000 0.0000 0.4444 plane waves: 2134 k-point 38 : 0.0588 0.0000 0.4444 plane waves: 2126 k-point 39 : 0.1176 0.0000 0.4444 plane waves: 2127 k-point 40 : 0.1765 0.0000 0.4444 plane waves: 2129 k-point 41 : 0.2353 0.0000 0.4444 plane waves: 2125 k-point 42 : 0.2941 0.0000 0.4444 plane waves: 2125 k-point 43 : 0.3529 0.0000 0.4444 plane waves: 2114 k-point 44 : 0.4118 0.0000 0.4444 plane waves: 2111 k-point 45 : 0.4706 0.0000 0.4444 plane waves: 2105 k-point 46 : 0.0000 0.1111 0.1111 plane waves: 2125 k-point 47 : 0.0588 0.1111 0.1111 plane waves: 2128 k-point 48 : 0.1176 0.1111 0.1111 plane waves: 2125 k-point 49 : 0.1765 0.1111 0.1111 plane waves: 2127 k-point 50 : 0.2353 0.1111 0.1111 plane waves: 2120 k-point 51 : 0.2941 0.1111 0.1111 plane waves: 2125 k-point 52 : 0.3529 0.1111 0.1111 plane waves: 2119 k-point 53 : 0.4118 0.1111 0.1111 plane waves: 2109 k-point 54 : 0.4706 0.1111 0.1111 plane waves: 2092 k-point 55 : 0.0000 0.1111 0.2222 plane waves: 2112 k-point 56 : 0.0588 0.1111 0.2222 plane waves: 2122 k-point 57 : 0.1176 0.1111 0.2222 plane waves: 2126 k-point 58 : 0.1765 0.1111 0.2222 plane waves: 2130 k-point 59 : 0.2353 0.1111 0.2222 plane waves: 2125 k-point 60 : 0.2941 0.1111 0.2222 plane waves: 2125 k-point 61 : 0.3529 0.1111 0.2222 plane waves: 2124 k-point 62 : 0.4118 0.1111 0.2222 plane waves: 2107 k-point 63 : 0.4706 0.1111 0.2222 plane waves: 2094 k-point 64 : 0.0000 0.1111 0.3333 plane waves: 2122 k-point 65 : 0.0588 0.1111 0.3333 plane waves: 2125 k-point 66 : 0.1176 0.1111 0.3333 plane waves: 2123 k-point 67 : 0.1765 0.1111 0.3333 plane waves: 2125 k-point 68 : 0.2353 0.1111 0.3333 plane waves: 2125 k-point 69 : 0.2941 0.1111 0.3333 plane waves: 2125 k-point 70 : 0.3529 0.1111 0.3333 plane waves: 2118 k-point 71 : 0.4118 0.1111 0.3333 plane waves: 2108 k-point 72 : 0.4706 0.1111 0.3333 plane waves: 2094 k-point 73 : 0.0000 0.1111 0.4444 plane waves: 2130 k-point 74 : 0.0588 0.1111 0.4444 plane waves: 2130 k-point 75 : 0.1176 0.1111 0.4444 plane waves: 2131 k-point 76 : 0.1765 0.1111 0.4444 plane waves: 2128 k-point 77 : 0.2353 0.1111 0.4444 plane waves: 2128 k-point 78 : 0.2941 0.1111 0.4444 plane waves: 2120 k-point 79 : 0.3529 0.1111 0.4444 plane waves: 2115 k-point 80 : 0.4118 0.1111 0.4444 plane waves: 2106 k-point 81 : 0.4706 0.1111 0.4444 plane waves: 2103 k-point 82 : 0.0000 0.1111-0.4444 plane waves: 2127 k-point 83 : 0.0588 0.1111-0.4444 plane waves: 2138 k-point 84 : 0.1176 0.1111-0.4444 plane waves: 2134 k-point 85 : 0.1765 0.1111-0.4444 plane waves: 2131 k-point 86 : 0.2353 0.1111-0.4444 plane waves: 2122 k-point 87 : 0.2941 0.1111-0.4444 plane waves: 2118 k-point 88 : 0.3529 0.1111-0.4444 plane waves: 2117 k-point 89 : 0.4118 0.1111-0.4444 plane waves: 2110 k-point 90 : 0.4706 0.1111-0.4444 plane waves: 2106 k-point 91 : 0.0000 0.1111-0.3333 plane waves: 2130 k-point 92 : 0.0588 0.1111-0.3333 plane waves: 2135 k-point 93 : 0.1176 0.1111-0.3333 plane waves: 2137 k-point 94 : 0.1765 0.1111-0.3333 plane waves: 2131 k-point 95 : 0.2353 0.1111-0.3333 plane waves: 2126 k-point 96 : 0.2941 0.1111-0.3333 plane waves: 2119 k-point 97 : 0.3529 0.1111-0.3333 plane waves: 2111 k-point 98 : 0.4118 0.1111-0.3333 plane waves: 2104 k-point 99 : 0.4706 0.1111-0.3333 plane waves: 2103 k-point ** : 0.0000 0.1111-0.2222 plane waves: 2138 k-point ** : 0.0588 0.1111-0.2222 plane waves: 2137 k-point ** : 0.1176 0.1111-0.2222 plane waves: 2137 k-point ** : 0.1765 0.1111-0.2222 plane waves: 2121 k-point ** : 0.2353 0.1111-0.2222 plane waves: 2122 k-point ** : 0.2941 0.1111-0.2222 plane waves: 2114 k-point ** : 0.3529 0.1111-0.2222 plane waves: 2113 k-point ** : 0.4118 0.1111-0.2222 plane waves: 2107 k-point ** : 0.4706 0.1111-0.2222 plane waves: 2097 k-point ** : 0.0000 0.1111-0.1111 plane waves: 2128 k-point ** : 0.0588 0.1111-0.1111 plane waves: 2132 k-point ** : 0.1176 0.1111-0.1111 plane waves: 2132 k-point ** : 0.1765 0.1111-0.1111 plane waves: 2123 k-point ** : 0.2353 0.1111-0.1111 plane waves: 2127 k-point ** : 0.2941 0.1111-0.1111 plane waves: 2116 k-point ** : 0.3529 0.1111-0.1111 plane waves: 2106 k-point ** : 0.4118 0.1111-0.1111 plane waves: 2102 k-point ** : 0.4706 0.1111-0.1111 plane waves: 2086 k-point ** : 0.0000 0.2222 0.2222 plane waves: 2121 k-point ** : 0.0588 0.2222 0.2222 plane waves: 2128 k-point ** : 0.1176 0.2222 0.2222 plane waves: 2131 k-point ** : 0.1765 0.2222 0.2222 plane waves: 2122 k-point ** : 0.2353 0.2222 0.2222 plane waves: 2129 k-point ** : 0.2941 0.2222 0.2222 plane waves: 2128 k-point ** : 0.3529 0.2222 0.2222 plane waves: 2125 k-point ** : 0.4118 0.2222 0.2222 plane waves: 2103 k-point ** : 0.4706 0.2222 0.2222 plane waves: 2102 k-point ** : 0.0000 0.2222 0.3333 plane waves: 2130 k-point ** : 0.0588 0.2222 0.3333 plane waves: 2128 k-point ** : 0.1176 0.2222 0.3333 plane waves: 2131 k-point ** : 0.1765 0.2222 0.3333 plane waves: 2135 k-point ** : 0.2353 0.2222 0.3333 plane waves: 2134 k-point ** : 0.2941 0.2222 0.3333 plane waves: 2120 k-point ** : 0.3529 0.2222 0.3333 plane waves: 2110 k-point ** : 0.4118 0.2222 0.3333 plane waves: 2103 k-point ** : 0.4706 0.2222 0.3333 plane waves: 2093 k-point ** : 0.0000 0.2222-0.5556 plane waves: 2139 k-point ** : 0.0588 0.2222-0.5556 plane waves: 2134 k-point ** : 0.1176 0.2222-0.5556 plane waves: 2136 k-point ** : 0.1765 0.2222-0.5556 plane waves: 2135 k-point ** : 0.2353 0.2222-0.5556 plane waves: 2128 k-point ** : 0.2941 0.2222-0.5556 plane waves: 2116 k-point ** : 0.3529 0.2222-0.5556 plane waves: 2106 k-point ** : 0.4118 0.2222-0.5556 plane waves: 2106 k-point ** : 0.4706 0.2222-0.5556 plane waves: 2101 k-point ** : 0.0000 0.2222-0.4444 plane waves: 2141 k-point ** : 0.0588 0.2222-0.4444 plane waves: 2135 k-point ** : 0.1176 0.2222-0.4444 plane waves: 2132 k-point ** : 0.1765 0.2222-0.4444 plane waves: 2130 k-point ** : 0.2353 0.2222-0.4444 plane waves: 2123 k-point ** : 0.2941 0.2222-0.4444 plane waves: 2121 k-point ** : 0.3529 0.2222-0.4444 plane waves: 2111 k-point ** : 0.4118 0.2222-0.4444 plane waves: 2113 k-point ** : 0.4706 0.2222-0.4444 plane waves: 2104 k-point ** : 0.0000 0.2222-0.3333 plane waves: 2137 k-point ** : 0.0588 0.2222-0.3333 plane waves: 2136 k-point ** : 0.1176 0.2222-0.3333 plane waves: 2136 k-point ** : 0.1765 0.2222-0.3333 plane waves: 2131 k-point ** : 0.2353 0.2222-0.3333 plane waves: 2128 k-point ** : 0.2941 0.2222-0.3333 plane waves: 2120 k-point ** : 0.3529 0.2222-0.3333 plane waves: 2121 k-point ** : 0.4118 0.2222-0.3333 plane waves: 2115 k-point ** : 0.4706 0.2222-0.3333 plane waves: 2106 k-point ** : 0.0000 0.2222-0.2222 plane waves: 2142 k-point ** : 0.0588 0.2222-0.2222 plane waves: 2132 k-point ** : 0.1176 0.2222-0.2222 plane waves: 2139 k-point ** : 0.1765 0.2222-0.2222 plane waves: 2133 k-point ** : 0.2353 0.2222-0.2222 plane waves: 2120 k-point ** : 0.2941 0.2222-0.2222 plane waves: 2124 k-point ** : 0.3529 0.2222-0.2222 plane waves: 2117 k-point ** : 0.4118 0.2222-0.2222 plane waves: 2112 k-point ** : 0.4706 0.2222-0.2222 plane waves: 2101 k-point ** : 0.0000 0.3333 0.3333 plane waves: 2132 k-point ** : 0.0588 0.3333 0.3333 plane waves: 2133 k-point ** : 0.1176 0.3333 0.3333 plane waves: 2127 k-point ** : 0.1765 0.3333 0.3333 plane waves: 2138 k-point ** : 0.2353 0.3333 0.3333 plane waves: 2137 k-point ** : 0.2941 0.3333 0.3333 plane waves: 2118 k-point ** : 0.3529 0.3333 0.3333 plane waves: 2105 k-point ** : 0.4118 0.3333 0.3333 plane waves: 2102 k-point ** : 0.4706 0.3333 0.3333 plane waves: 2094 k-point ** : 0.0000 0.3333-0.5556 plane waves: 2151 k-point ** : 0.0588 0.3333-0.5556 plane waves: 2143 k-point ** : 0.1176 0.3333-0.5556 plane waves: 2134 k-point ** : 0.1765 0.3333-0.5556 plane waves: 2133 k-point ** : 0.2353 0.3333-0.5556 plane waves: 2133 k-point ** : 0.2941 0.3333-0.5556 plane waves: 2122 k-point ** : 0.3529 0.3333-0.5556 plane waves: 2104 k-point ** : 0.4118 0.3333-0.5556 plane waves: 2104 k-point ** : 0.4706 0.3333-0.5556 plane waves: 2099 k-point ** : 0.0000 0.3333-0.4444 plane waves: 2154 k-point ** : 0.0588 0.3333-0.4444 plane waves: 2149 k-point ** : 0.1176 0.3333-0.4444 plane waves: 2136 k-point ** : 0.1765 0.3333-0.4444 plane waves: 2143 k-point ** : 0.2353 0.3333-0.4444 plane waves: 2125 k-point ** : 0.2941 0.3333-0.4444 plane waves: 2122 k-point ** : 0.3529 0.3333-0.4444 plane waves: 2116 k-point ** : 0.4118 0.3333-0.4444 plane waves: 2107 k-point ** : 0.4706 0.3333-0.4444 plane waves: 2104 k-point ** : 0.0000 0.3333-0.3333 plane waves: 2158 k-point ** : 0.0588 0.3333-0.3333 plane waves: 2147 k-point ** : 0.1176 0.3333-0.3333 plane waves: 2138 k-point ** : 0.1765 0.3333-0.3333 plane waves: 2130 k-point ** : 0.2353 0.3333-0.3333 plane waves: 2121 k-point ** : 0.2941 0.3333-0.3333 plane waves: 2126 k-point ** : 0.3529 0.3333-0.3333 plane waves: 2126 k-point ** : 0.4118 0.3333-0.3333 plane waves: 2119 k-point ** : 0.4706 0.3333-0.3333 plane waves: 2102 k-point ** : 0.0000-0.5556 0.4444 plane waves: 2162 k-point ** : 0.0588-0.5556 0.4444 plane waves: 2158 k-point ** : 0.1176-0.5556 0.4444 plane waves: 2138 k-point ** : 0.1765-0.5556 0.4444 plane waves: 2138 k-point ** : 0.2353-0.5556 0.4444 plane waves: 2127 k-point ** : 0.2941-0.5556 0.4444 plane waves: 2121 k-point ** : 0.3529-0.5556 0.4444 plane waves: 2109 k-point ** : 0.4118-0.5556 0.4444 plane waves: 2104 k-point ** : 0.4706-0.5556 0.4444 plane waves: 2098 k-point ** : 0.0000 0.4444-0.4444 plane waves: 2150 k-point ** : 0.0588 0.4444-0.4444 plane waves: 2157 k-point ** : 0.1176 0.4444-0.4444 plane waves: 2134 k-point ** : 0.1765 0.4444-0.4444 plane waves: 2136 k-point ** : 0.2353 0.4444-0.4444 plane waves: 2124 k-point ** : 0.2941 0.4444-0.4444 plane waves: 2119 k-point ** : 0.3529 0.4444-0.4444 plane waves: 2111 k-point ** : 0.4118 0.4444-0.4444 plane waves: 2109 k-point ** : 0.4706 0.4444-0.4444 plane waves: 2099 maximum number of plane-waves: 2162 maximum index in each direction: IXMAX= 4 IYMAX= 11 IZMAX= 11 IXMIN= -4 IYMIN= -11 IZMIN= -11 total amount of memory used by VASP MPI-rank0 1883955. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 210423. kBytes grid : 16171. kBytes one-center: 248. kBytes wavefun : 1627113. kBytes INWAV: cpu time 0.0000: real time 0.0000 Broyden mixing: mesh for mixing (old mesh) NGX = 9 NGY = 21 NGZ = 21 (NGX = 28 NGY = 70 NGZ = 70) gives a total of 3969 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 96.0000000 magnetization 8.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 6290 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.367 Maximum number of real-space cells 5x 2x 2 Maximum number of reciprocal cells 2x 4x 4 FEWALD: cpu time 0.0019: real time 0.0019 --------------------------------------- Iteration 1( 1) --------------------------------------- POTLOK: cpu time 0.1788: real time 0.1809 SETDIJ: cpu time 0.0576: real time 0.0576 EDDAV: cpu time 290.3165: real time 290.3448 DOS: cpu time 0.0985: real time 0.0985 -------------------------------------------- LOOP: cpu time 290.6514: real time 290.6818 eigenvalue-minimisations : 88408 total energy-change (2. order) : 0.1213410E+04 (-0.3796868E+04) number of electron 96.0000000 magnetization 8.0000000 augmentation part 96.0000000 magnetization 8.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 597.81592500 Ewald energy TEWEN = -10009.03995085 -Hartree energ DENC = -2596.33235259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 434.63798389 PAW double counting = 10093.00178853 -10222.51564187 entropy T*S EENTRO = 0.00075442 eigenvalues EBANDS = 370.42514932 atomic energy EATOM = 12545.41586096 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1213.40951680 eV energy without entropy = 1213.40876239 energy(sigma->0) = 1213.40926533 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- EDDAV: cpu time 289.5995: real time 289.6300 DOS: cpu time 0.1053: real time 0.1053 -------------------------------------------- LOOP: cpu time 289.7048: real time 289.7353 eigenvalue-minimisations : 88208 total energy-change (2. order) :-0.1189033E+04 (-0.1109948E+04) number of electron 96.0000000 magnetization 8.0000000 augmentation part 96.0000000 magnetization 8.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 597.81592500 Ewald energy TEWEN = -10009.03995085 -Hartree energ DENC = -2596.33235259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 434.63798389 PAW double counting = 10093.00178853 -10222.51564187 entropy T*S EENTRO = -0.00009479 eigenvalues EBANDS = -818.60676812 atomic energy EATOM = 12545.41586096 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 24.37675015 eV energy without entropy = 24.37684495 energy(sigma->0) = 24.37678175 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- EDDAV: cpu time 327.5051: real time 327.5371 DOS: cpu time 0.1045: real time 0.1045 -------------------------------------------- LOOP: cpu time 327.6096: real time 327.6417 eigenvalue-minimisations :104646 total energy-change (2. order) :-0.9668598E+02 (-0.8650275E+02) number of electron 96.0000000 magnetization 8.0000000 augmentation part 96.0000000 magnetization 8.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 597.81592500 Ewald energy TEWEN = -10009.03995085 -Hartree energ DENC = -2596.33235259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 434.63798389 PAW double counting = 10093.00178853 -10222.51564187 entropy T*S EENTRO = -0.00049674 eigenvalues EBANDS = -915.29234710 atomic energy EATOM = 12545.41586096 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -72.30923078 eV energy without entropy = -72.30873403 energy(sigma->0) = -72.30906519 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- EDDAV: cpu time 386.2739: real time 386.3141 DOS: cpu time 0.1055: real time 0.1055 -------------------------------------------- LOOP: cpu time 386.3794: real time 386.4196 eigenvalue-minimisations :130006 total energy-change (2. order) :-0.6495869E+01 (-0.6232269E+01) number of electron 96.0000000 magnetization 8.0000000 augmentation part 96.0000000 magnetization 8.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 597.81592500 Ewald energy TEWEN = -10009.03995085 -Hartree energ DENC = -2596.33235259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 434.63798389 PAW double counting = 10093.00178853 -10222.51564187 entropy T*S EENTRO = -0.00015174 eigenvalues EBANDS = -921.78856142 atomic energy EATOM = 12545.41586096 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -78.80510010 eV energy without entropy = -78.80494836 energy(sigma->0) = -78.80504952 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- EDDAV: cpu time 374.4284: real time 374.4655 DOS: cpu time 0.1009: real time 0.1010 CHARGE: cpu time 19.9585: real time 19.9599 MIXING: cpu time 0.0036: real time 0.0036 -------------------------------------------- LOOP: cpu time 394.4914: real time 394.5299 eigenvalue-minimisations :125112 total energy-change (2. order) :-0.1864726E+00 (-0.1855189E+00) number of electron 96.0000075 magnetization 4.6179511 augmentation part 27.1821954 magnetization 2.8563336 Broyden mixing: rms(total) = 0.43195E+01 rms(broyden)= 0.43193E+01 rms(prec ) = 0.58986E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 597.81592500 Ewald energy TEWEN = -10009.03995085 -Hartree energ DENC = -2596.33235259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 434.63798389 PAW double counting = 10093.00178853 -10222.51564187 entropy T*S EENTRO = 0.00002857 eigenvalues EBANDS = -921.97521431 atomic energy EATOM = 12545.41586096 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -78.99157267 eV energy without entropy = -78.99160124 energy(sigma->0) = -78.99158220 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- POTLOK: cpu time 0.1756: real time 0.1768 SETDIJ: cpu time 0.0573: real time 0.0573 EDDAV: cpu time 334.5249: real time 334.5585 DOS: cpu time 0.1029: real time 0.1029 CHARGE: cpu time 19.5487: real time 19.5501 MIXING: cpu time 0.0039: real time 0.0039 -------------------------------------------- LOOP: cpu time 354.4133: real time 354.4494 eigenvalue-minimisations :108054 total energy-change (2. order) :-0.2899028E+02 (-0.9861124E+01) number of electron 96.0000043 magnetization 3.8735527 augmentation part 36.7470568 magnetization 2.5419924 Broyden mixing: rms(total) = 0.56965E+01 rms(broyden)= 0.56963E+01 rms(prec ) = 0.10572E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4119 0.4119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 597.81592500 Ewald energy TEWEN = -10009.03995085 -Hartree energ DENC = -2391.13710017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85970536 PAW double counting = 11473.51384754 -11581.19531437 entropy T*S EENTRO = -0.00131596 eigenvalues EBANDS = -1167.21351250 atomic energy EATOM = 12545.41586096 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -107.98185500 eV energy without entropy = -107.98053904 energy(sigma->0) = -107.98141635 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- POTLOK: cpu time 0.1751: real time 0.1761 SETDIJ: cpu time 0.0566: real time 0.0566 EDDAV: cpu time 332.1520: real time 332.1851 DOS: cpu time 0.1027: real time 0.1028 CHARGE: cpu time 19.6703: real time 19.6717 MIXING: cpu time 0.0048: real time 0.0048 -------------------------------------------- LOOP: cpu time 352.1617: real time 352.1971 eigenvalue-minimisations :107028 total energy-change (2. order) : 0.3260799E+02 (-0.4239895E+01) number of electron 96.0000068 magnetization 3.3524642 augmentation part 32.8574937 magnetization 2.0028489 Broyden mixing: rms(total) = 0.28193E+01 rms(broyden)= 0.28188E+01 rms(prec ) = 0.61121E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4744 0.6850 0.2639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 597.81592500 Ewald energy TEWEN = -10009.03995085 -Hartree energ DENC = -2416.67195135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.25244234 PAW double counting = 11641.46411156 -11770.47382142 entropy T*S EENTRO = 0.00109926 eigenvalues EBANDS = -1089.13757593 atomic energy EATOM = 12545.41586096 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -75.37386044 eV energy without entropy = -75.37495970 energy(sigma->0) = -75.37422686 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- POTLOK: cpu time 0.1750: real time 0.1759 SETDIJ: cpu time 0.0568: real time 0.0568 EDDAV: cpu time 318.9467: real time 318.9770 DOS: cpu time 0.1013: real time 0.1013 CHARGE: cpu time 20.4359: real time 20.4391 MIXING: cpu time 0.0051: real time 0.0051 -------------------------------------------- LOOP: cpu time 339.7208: real time 339.7552 eigenvalue-minimisations :101294 total energy-change (2. order) : 0.1886584E+01 (-0.2573577E+01) number of electron 96.0000085 magnetization 2.6030946 augmentation part 29.9905302 magnetization 1.5101632 Broyden mixing: rms(total) = 0.27404E+01 rms(broyden)= 0.27400E+01 rms(prec ) = 0.54068E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4785 0.9860 0.2832 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 597.81592500 Ewald energy TEWEN = -10009.03995085 -Hartree energ DENC = -2430.46967959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.73818433 PAW double counting = 11776.45526491 -11911.79746693 entropy T*S EENTRO = -0.00047618 eigenvalues EBANDS = -1067.60493810 atomic energy EATOM = 12545.41586096 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -73.48727647 eV energy without entropy = -73.48680028 energy(sigma->0) = -73.48711774 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- POTLOK: cpu time 0.1767: real time 0.1769 SETDIJ: cpu time 0.0567: real time 0.0567 EDDAV: cpu time 341.3199: real time 341.3523 DOS: cpu time 0.1040: real time 0.1040 CHARGE: cpu time 20.3636: real time 20.3667 MIXING: cpu time 0.0049: real time 0.0049 -------------------------------------------- LOOP: cpu time 362.0258: real time 362.0614 eigenvalue-minimisations :110846 total energy-change (2. order) :-0.3458033E+00 (-0.1291925E+01) number of electron 96.0000036 magnetization 2.1204604 augmentation part 31.6736773 magnetization 1.3935926 Broyden mixing: rms(total) = 0.21644E+01 rms(broyden)= 0.21642E+01 rms(prec ) = 0.47740E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4423 1.0851 0.3468 0.1686 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 597.81592500 Ewald energy TEWEN = -10009.03995085 -Hartree energ DENC = -2431.36412772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.50188400 PAW double counting = 11989.56190091 -12120.49980161 entropy T*S EENTRO = 0.00008895 eigenvalues EBANDS = -1071.22485940 atomic energy EATOM = 12545.41586096 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -73.83307976 eV energy without entropy = -73.83316871 energy(sigma->0) = -73.83310941 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- POTLOK: cpu time 0.1771: real time 0.1773 SETDIJ: cpu time 0.0567: real time 0.0567 EDDAV: cpu time 333.5110: real time 333.5429 DOS: cpu time 0.1051: real time 0.1051 CHARGE: cpu time 20.4172: real time 20.4204 MIXING: cpu time 0.0053: real time 0.0053 -------------------------------------------- LOOP: cpu time 354.2724: real time 354.3077 eigenvalue-minimisations :107604 total energy-change (2. order) : 0.4820890E+01 (-0.2699718E+00) number of electron 96.0000064 magnetization 1.8252950 augmentation part 31.2022448 magnetization 1.1466010 Broyden mixing: rms(total) = 0.65250E+00 rms(broyden)= 0.65219E+00 rms(prec ) = 0.11604E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5015 1.1417 0.5145 0.5145 0.1685 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 597.81592500 Ewald energy TEWEN = -10009.03995085 -Hartree energ DENC = -2414.16099490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.84181941 PAW double counting = 12102.23591748 -12236.66724083 entropy T*S EENTRO = -0.00151407 eigenvalues EBANDS = -1079.45201168 atomic energy EATOM = 12545.41586096 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -69.01218948 eV energy without entropy = -69.01067541 energy(sigma->0) = -69.01168479 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- POTLOK: cpu time 0.1748: real time 0.1750 SETDIJ: cpu time 0.0574: real time 0.0575 EDDAV: cpu time 329.2642: real time 329.2949 DOS: cpu time 0.1075: real time 0.1075 CHARGE: cpu time 20.5937: real time 20.5950 MIXING: cpu time 0.0055: real time 0.0055 -------------------------------------------- LOOP: cpu time 350.2031: real time 350.2354 eigenvalue-minimisations :107454 total energy-change (2. order) : 0.1810294E+00 (-0.2273140E-01) number of electron 96.0000068 magnetization 1.5127546 augmentation part 31.2267574 magnetization 0.8574130 Broyden mixing: rms(total) = 0.44362E+00 rms(broyden)= 0.44358E+00 rms(prec ) = 0.70168E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6390 1.1719 1.1719 0.7819 0.3699 0.1692 0.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 597.81592500 Ewald energy TEWEN = -10009.03995085 -Hartree energ DENC = -2404.20812797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.35682471 PAW double counting = 12187.23736852 -12321.70604019 entropy T*S EENTRO = -0.00065243 eigenvalues EBANDS = -1088.70236779 atomic energy EATOM = 12545.41586096 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -68.83116005 eV energy without entropy = -68.83050762 energy(sigma->0) = -68.83094257 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- POTLOK: cpu time 0.1737: real time 0.1739 SETDIJ: cpu time 0.0564: real time 0.0564 EDDAV: cpu time 331.8271: real time 331.8572 DOS: cpu time 0.1077: real time 0.1077 CHARGE: cpu time 21.9061: real time 21.9073 MIXING: cpu time 0.0062: real time 0.0062 -------------------------------------------- LOOP: cpu time 354.0771: real time 354.1086 eigenvalue-minimisations :105402 total energy-change (2. order) : 0.3692572E-01 (-0.1476041E-01) number of electron 96.0000067 magnetization 1.3950638 augmentation part 31.7043797 magnetization 0.8465069 Broyden mixing: rms(total) = 0.31387E+00 rms(broyden)= 0.31384E+00 rms(prec ) = 0.58971E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7390 1.6139 1.6139 0.6187 0.6187 0.3693 0.1693 0.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 597.81592500 Ewald energy TEWEN = -10009.03995085 -Hartree energ DENC = -2393.18788526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.82168698 PAW double counting = 12326.64080921 -12459.71628346 entropy T*S EENTRO = -0.00011813 eigenvalues EBANDS = -1100.54427877 atomic energy EATOM = 12545.41586096 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -68.79423433 eV energy without entropy = -68.79411620 energy(sigma->0) = -68.79419495 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- POTLOK: cpu time 0.1844: real time 0.1849 SETDIJ: cpu time 0.0603: real time 0.0603 EDDAV: cpu time 365.2755: real time 365.3065 DOS: cpu time 0.1127: real time 0.1127 CHARGE: cpu time 21.9558: real time 21.9590 MIXING: cpu time 0.0066: real time 0.0066 -------------------------------------------- LOOP: cpu time 387.5953: real time 387.6300 eigenvalue-minimisations :116882 total energy-change (2. order) : 0.4434856E-01 (-0.5465136E-02) number of electron 96.0000072 magnetization 1.3494144 augmentation part 31.4793066 magnetization 0.8184371 Broyden mixing: rms(total) = 0.94818E-01 rms(broyden)= 0.94746E-01 rms(prec ) = 0.15867E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8243 2.2095 1.4412 0.8456 0.6974 0.6974 0.3650 0.1693 0.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 597.81592500 Ewald energy TEWEN = -10009.03995085 -Hartree energ DENC = -2390.77920332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72393316 PAW double counting = 12400.72272568 -12533.56465972 entropy T*S EENTRO = 0.00053646 eigenvalues EBANDS = -1103.04505312 atomic energy EATOM = 12545.41586096 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -68.74988577 eV energy without entropy = -68.75042223 energy(sigma->0) = -68.75006459 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- POTLOK: cpu time 0.1853: real time 0.1860 SETDIJ: cpu time 0.0604: real time 0.0604 EDDAV: cpu time 358.9077: real time 358.9383 DOS: cpu time 0.1152: real time 0.1152 CHARGE: cpu time 21.9268: real time 21.9281 MIXING: cpu time 0.0071: real time 0.0071 -------------------------------------------- LOOP: cpu time 381.2024: real time 381.2351 eigenvalue-minimisations :114308 total energy-change (2. order) : 0.8137024E-03 (-0.1257715E-02) number of electron 96.0000071 magnetization 1.3715508 augmentation part 31.5639050 magnetization 0.8554804 Broyden mixing: rms(total) = 0.44898E-01 rms(broyden)= 0.44889E-01 rms(prec ) = 0.72309E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8725 2.4257 1.3429 1.3429 0.1693 0.1693 0.8368 0.3639 0.6011 0.6011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 597.81592500 Ewald energy TEWEN = -10009.03995085 -Hartree energ DENC = -2390.06094618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.68670947 PAW double counting = 12431.80528105 -12564.48132384 entropy T*S EENTRO = -0.00003071 eigenvalues EBANDS = -1103.89059695 atomic energy EATOM = 12545.41586096 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -68.74907207 eV energy without entropy = -68.74904136 energy(sigma->0) = -68.74906183 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- POTLOK: cpu time 0.1855: real time 0.1863 SETDIJ: cpu time 0.0604: real time 0.0604 EDDAV: cpu time 338.0095: real time 338.0388 DOS: cpu time 0.1232: real time 0.1232 CHARGE: cpu time 21.9287: real time 21.9300 MIXING: cpu time 0.0075: real time 0.0075 -------------------------------------------- LOOP: cpu time 360.3148: real time 360.3461 eigenvalue-minimisations :105528 total energy-change (2. order) : 0.1237832E-02 (-0.2776173E-03) number of electron 96.0000071 magnetization 1.3803371 augmentation part 31.5227151 magnetization 0.8630135 Broyden mixing: rms(total) = 0.18572E-01 rms(broyden)= 0.18567E-01 rms(prec ) = 0.29903E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8801 2.4554 1.4257 1.4257 0.1693 0.1693 0.3641 0.7872 0.7872 0.6086 0.6086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 597.81592500 Ewald energy TEWEN = -10009.03995085 -Hartree energ DENC = -2391.21738535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.74494708 PAW double counting = 12433.15824302 -12565.83768826 entropy T*S EENTRO = -0.00010178 eigenvalues EBANDS = -1102.78768405 atomic energy EATOM = 12545.41586096 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -68.74783424 eV energy without entropy = -68.74773246 energy(sigma->0) = -68.74780031 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- POTLOK: cpu time 0.1858: real time 0.1865 SETDIJ: cpu time 0.0617: real time 0.0617 EDDAV: cpu time 316.1113: real time 316.1374 DOS: cpu time 0.1152: real time 0.1152 -------------------------------------------- LOOP: cpu time 316.4740: real time 316.5008 eigenvalue-minimisations : 96064 total energy-change (2. order) : 0.2177697E-04 (-0.2281731E-04) number of electron 96.0000071 magnetization 1.3803371 augmentation part 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8.259 8 0.481 0.460 7.272 8.213 -------------------------------------------------- tot 14.798 37.818 31.839 84.455 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.001 0.001 0.035 0.036 2 0.005 0.007 0.319 0.331 3 0.005 0.007 0.319 0.331 4 -0.001 0.001 0.035 0.036 5 -0.001 0.001 0.001 0.002 6 -0.001 0.001 0.001 0.002 7 0.002 -0.001 0.271 0.273 8 0.003 -0.001 0.289 0.291 -------------------------------------------------- tot 0.012 0.017 1.271 1.300 CHARGE: cpu time 21.9616: real time 21.9647 FORLOC: cpu time 0.0130: real time 0.0130 FORNL : cpu time 122.0646: real time 122.0714 STRESS: cpu time 117.7300: real time 117.7390 FORCOR: cpu time 0.1994: real time 0.1994 FORHAR: cpu time 0.0247: real time 0.0247 MIXING: cpu time 0.0081: real time 0.0081 OFIELD: cpu time 0.0000: real time 0.0000 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 597.81592 597.81592 597.81592 Ewald -3338.81164 -3338.81164 -3331.42844 73.98091 0.00000 -0.00000 Hartree 789.81328 789.81328 812.08918 56.62688 -0.00000 0.00000 E(xc) -500.45644 -500.45644 -500.77462 0.10658 -0.00000 0.00000 Local 576.06425 576.06425 551.70080 -126.54929 0.00000 -0.00000 n-local -189.92027 -189.83064 -183.03693 0.00174 0.55968 0.10197 augment 642.16034 642.16034 638.68561 -1.89935 0.00000 -0.00000 Kinetic 1426.82682 1427.86868 1411.81135 -3.31531 -0.08841 -1.48162 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 4.05801 4.05801 -3.13713 -1.04673 -0.00000 0.00000 in kB 57.89012 57.89012 -44.75311 -14.93221 -0.00000 0.00000 external pressure = 23.68 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 410.53 volume of cell : 112.31 direct lattice vectors reciprocal lattice vectors 1.914696000 1.914696000 0.000000000 0.261138061 0.261138061 0.000000000 -3.829391000 3.829391000 3.829391000 -0.065284532 0.065284532 0.130569064 3.829391000 -3.829391000 3.829391000 0.065284532 -0.065284532 0.130569064 length of vectors 2.707789051 6.632699774 6.632699774 0.369304987 0.159913792 0.159913792 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.940E+02 0.940E+02 -.140E-03 0.933E+02 -.933E+02 0.313E-03 0.106E+01 -.106E+01 0.000E+00 -.271E+00 0.271E+00 -.418E-05 -.462E-03 0.463E-03 -.262E+01 0.287E-03 -.287E-03 0.522E-04 0.000E+00 0.000E+00 0.769E+00 -.105E-04 0.105E-04 -.170E-01 -.463E-03 0.462E-03 0.261E+01 0.287E-03 -.287E-03 -.791E-03 0.000E+00 0.000E+00 -.769E+00 -.105E-04 0.105E-04 0.170E-01 0.940E+02 -.940E+02 -.140E-03 -.933E+02 0.933E+02 0.313E-03 -.106E+01 0.106E+01 0.000E+00 0.271E+00 -.271E+00 -.418E-05 0.922E+02 -.922E+02 -.140E-03 -.933E+02 0.933E+02 0.313E-03 -.795E+00 0.795E+00 0.694E-17 0.265E+00 -.265E+00 -.368E-05 -.922E+02 0.922E+02 -.140E-03 0.933E+02 -.933E+02 0.313E-03 0.795E+00 -.795E+00 -.139E-16 -.265E+00 0.265E+00 -.368E-05 0.782E-04 -.784E-04 -.136E-03 -.274E-03 0.274E-03 0.361E-04 -.271E-19 0.271E-19 0.000E+00 0.816E-05 -.816E-05 0.844E-05 0.776E-04 -.774E-04 0.450E-03 -.274E-03 0.274E-03 -.548E-03 -.678E-20 0.678E-20 0.000E+00 0.810E-05 -.810E-05 -.334E-05 ----------------------------------------------------------------------------------------------- -.243E-02 0.243E-02 -.164E-02 -.113E-12 -.842E-13 0.987E-13 0.111E-15 -.111E-15 0.104E-15 0.426E-07 -.426E-07 0.441E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 0.00000 0.125619 -0.125619 0.000000 0.00000 1.91470 1.91470 -0.000000 0.000000 -1.862217 0.00000 1.91470 5.74409 -0.000000 0.000000 1.862217 1.91470 -1.91470 3.82939 -0.125619 0.125619 0.000000 -1.91470 1.91470 3.82939 -1.621107 1.621107 0.000000 0.00000 0.00000 3.82939 1.621107 -1.621107 0.000000 1.91470 0.00000 1.91470 -0.000000 0.000000 0.000000 1.91470 0.00000 5.74409 -0.000000 0.000000 -0.000000 ----------------------------------------------------------------------------------- total drift: -0.002434 0.002434 -0.001632 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -68.74781246 eV energy without entropy= -68.74768866 energy(sigma->0) = -68.74777119 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.2433: real time 0.2433 -------------------------------------------------------------------------------------------------------- LOOP+: cpu time 5864.3982: real time 5864.9951 4ORBIT: cpu time 0.0000: real time 0.0000 total charge # of ion s p d tot ------------------------------------------ 1 2.319 6.201 2.984 11.504 2 2.352 6.225 3.050 11.626 3 2.352 6.225 3.050 11.626 4 2.319 6.201 2.984 11.504 5 2.246 6.021 2.595 10.862 6 2.246 6.021 2.595 10.862 7 0.484 0.465 7.310 8.259 8 0.481 0.460 7.272 8.213 -------------------------------------------------- tot 14.798 37.818 31.839 84.455 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.001 0.001 0.035 0.036 2 0.005 0.007 0.319 0.331 3 0.005 0.007 0.319 0.331 4 -0.001 0.001 0.035 0.036 5 -0.001 0.001 0.001 0.002 6 -0.001 0.001 0.001 0.002 7 0.002 -0.001 0.271 0.273 8 0.003 -0.001 0.289 0.291 -------------------------------------------------- tot 0.012 0.017 1.271 1.300 total amount of memory used by VASP MPI-rank0 1883955. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 210423. kBytes grid : 16171. kBytes one-center: 248. kBytes wavefun : 1627113. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 5895.542 User time (sec): 5881.675 System time (sec): 13.867 Elapsed time (sec): 5896.821 Maximum memory used (kb): 1895876. Average memory used (kb): 0. Minor page faults: 15306818 Major page faults: 9 Voluntary context switches: 601