vasp.6.4.2 20Jul23 (build Dec 25 2023 22:07:47) complex executed on LinuxIFC date 2024.04.08 14:19:06 running 24 mpi-ranks, on 1 nodes distrk: each k-point on 24 cores, 1 groups distr: one band on NCORE= 6 cores, 4 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = MnPSe3 NPAR = 4 PREC = Accurate ISTART = 0 ICHARG = 11 LWAVE = .FALSE. LCHARG = .FALSE. LORBIT = 11 ENCUT = 500 NELM = 100 NELMIN = 5 EDIFF = 1E-8 LREAL = .FALSE. EDIFFG = -0.01 NSW = 0 IBRION = -1 ISIF = 2 ISYM = -1 NBANDS = 144 ISMEAR = -5 IVDW = 10 ISPIN = 1 LNONCOLLINEAR = .TRUE. SAXIS = 1 0 0 LSORBIT = .TRUE. LORBMOM = .TRUE. MAGMOM = 0.0 0.0 5.0 0.0 0.0 -5.0 24*0.0 LDAU = .TRUE. LDAUTYPE = 2 LDAUL = 2 -1 -1 LDAUU = 4.0 0.0 0.0 LDAUJ = 0.0 0.0 0.0 LDAUPRINT = 1 LMAXMIX = 4 LASPH = .TRUE. GGA_COMPAT = .FALSE. POTCAR: PAW_PBE Mn_pv 02Aug2007 POTCAR: PAW_PBE P 06Sep2000 POTCAR: PAW_PBE Se 06Sep2000 POTCAR: PAW_PBE Mn_pv 02Aug2007 VRHFIN =Mn: 3p4s3d LEXCH = PE EATOM = 2025.2664 eV, 148.8529 Ry TITEL = PAW_PBE Mn_pv 02Aug2007 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.080 partial core radius POMASS = 54.938; ZVAL = 13.000 mass and valenz RCORE = 2.300 outmost cutoff radius RWIGS = 2.500; RWIGS = 1.323 wigner-seitz radius (au A) ENMAX = 269.864; ENMIN = 202.398 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 569.085 DEXC = 0.000 RMAX = 2.343 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.338 radius for radial grids RDEPT = 1.798 core radius for aug-charge Atomic configuration 8 entries n l j E occ. 1 0 0.50 -6424.8287 2.0000 2 0 0.50 -739.1154 2.0000 2 1 1.50 -625.3949 6.0000 3 0 0.50 -81.6100 2.0000 3 1 1.50 -50.4667 6.0000 3 2 2.50 -3.3745 6.0000 4 0 0.50 -4.1331 1.0000 4 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 1 -50.4666628 23 2.000 1 -1.3605826 23 2.000 2 -3.3744729 23 2.300 2 -4.7350555 23 2.300 0 -4.1331431 23 2.300 0 7.6656591 23 2.300 3 9.5240782 23 2.300 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE P 06Sep2000 VRHFIN =P : s2p3 LEXCH = PE EATOM = 176.0430 eV, 12.9388 Ry TITEL = PAW_PBE P 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 30.974; ZVAL = 5.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.330; RWIGS = 1.233 wigner-seitz radius (au A) ENMAX = 255.040; ENMIN = 191.280 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 342.924 DEXC = 0.000 RMAX = 1.935 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.931 radius for radial grids RDEPT = 1.794 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2084.0982 2.0000 2 0 0.50 -173.9859 2.0000 2 1 1.50 -124.4865 6.0000 3 0 0.50 -13.9692 2.0000 3 1 0.50 -5.5067 3.0000 3 2 1.50 -5.4423 0.0000 Description l E TYP RCUT TYP RCUT 0 -13.9691527 23 1.900 0 -11.7794650 23 1.900 1 -5.5066937 23 1.900 1 -0.2556953 23 1.900 2 -5.4423304 23 1.900 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 Se 06Sep2000 VRHFIN =Se: s2p4 LEXCH = PE EATOM = 257.1286 eV, 18.8984 Ry TITEL = PAW_PBE Se 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.900 partial core radius POMASS = 78.960; ZVAL = 6.000 mass and valenz RCORE = 2.100 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 211.555; ENMIN = 158.666 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 446.842 DEXC = 0.000 RMAX = 2.147 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.177 radius for radial grids RDEPT = 1.928 core radius for aug-charge Atomic configuration 10 entries n l j E occ. 1 0 0.50 -12503.4787 2.0000 2 0 0.50 -1606.9547 2.0000 2 1 1.50 -1413.3140 6.0000 3 0 0.50 -213.4885 2.0000 3 1 1.50 -152.9538 6.0000 3 2 2.50 -53.1221 10.0000 4 0 0.50 -17.2865 2.0000 4 1 0.50 -6.5110 4.0000 4 2 2.50 -6.8029 0.0000 4 3 2.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2865377 23 2.100 0 -15.3094411 23 2.100 1 -6.5110275 23 2.100 1 -0.0695192 23 2.100 2 -6.8029130 23 2.100 3 -1.3605826 7 2.100 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 PAW grid and wavefunctions read in number of l-projection operators is LMAX = 5 number of lm-projection operators is LMMAX = 13 PAW_PBE Mn_pv 02Aug2007 : energy of atom 1 EATOM=-2025.2664 kinetic energy error for atom= 0.0062 (will be added to EATOM!!) PAW_PBE P 06Sep2000 : energy of atom 2 EATOM= -176.0430 kinetic energy error for atom= 0.0013 (will be added to EATOM!!) PAW_PBE Se 06Sep2000 : energy of atom 3 EATOM= -257.1286 kinetic energy error for atom= 0.0008 (will be added to EATOM!!) POSCAR: MnPSe3 - monolayer AFM_GGA+U_D2 positions in direct lattice velocities in cartesian coordinates 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- 5 2.76 8 2.76 9 2.76 10 2.76 7 2.76 6 2.76 2 0.333 0.333 0.000- 5 2.76 8 2.76 6 2.76 10 2.76 7 2.76 9 2.76 3 0.667 0.667 0.047- 5 2.21 7 2.21 6 2.21 4 2.24 4 0.667 0.667 0.953- 8 2.21 9 2.21 10 2.21 3 2.24 5 0.667 0.336 0.073- 3 2.21 2 2.76 1 2.76 6 0.998 0.667 0.073- 3 2.21 2 2.76 1 2.76 7 0.336 0.998 0.073- 3 2.21 2 2.76 1 2.76 8 0.336 0.667 0.927- 4 2.21 2 2.76 1 2.76 9 0.998 0.336 0.927- 4 2.21 1 2.76 2 2.76 10 0.667 0.998 0.927- 4 2.21 2 2.76 1 2.76 IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 847.3088 direct lattice vectors reciprocal lattice vectors 5.549526848 -3.204020820 0.000000000 0.090097771 -0.156053917 0.000000000 5.549526848 3.204020820 0.000000000 0.090097771 0.156053917 0.000000000 0.000000000 0.000000000 23.826509377 0.000000000 0.000000000 0.041970059 length of vectors 6.408041639 6.408041639 23.826509377 0.180195542 0.180195542 0.041970059 position of ions in fractional coordinates (direct lattice) 0.000000000 0.000000000 0.000000000 0.333333333 0.333333333 0.000000000 0.666666667 0.666666667 0.047057825 0.666666667 0.666666667 0.952942175 0.666666667 0.335652459 0.073231725 0.997680874 0.666666667 0.073231725 0.335652459 0.997680874 0.073231725 0.335652459 0.666666667 0.926768275 0.997680874 0.335652459 0.926768275 0.666666667 0.997680874 0.926768275 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 12 12 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.007508148 -0.013004493 0.000000000 0.083333333 0.000000000 0.000000000 0.007508148 0.013004493 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 0.041970059 0.000000000 0.000000000 1.000000000 Length of vectors 0.015016295 0.015016295 0.041970059 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 TETIRR: Found 864 inequivalent tetrahedra from 864 Subroutine IBZKPT returns following result: =========================================== Found 144 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.083333 0.000000 0.000000 1.000000 0.166667 0.000000 0.000000 1.000000 0.250000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 1.000000 0.416667 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 -0.416667 -0.000000 0.000000 1.000000 -0.333333 -0.000000 0.000000 1.000000 -0.250000 -0.000000 0.000000 1.000000 -0.166667 -0.000000 0.000000 1.000000 -0.083333 -0.000000 0.000000 1.000000 0.000000 0.083333 0.000000 1.000000 0.083333 0.083333 0.000000 1.000000 0.166667 0.083333 0.000000 1.000000 0.250000 0.083333 0.000000 1.000000 0.333333 0.083333 0.000000 1.000000 0.416667 0.083333 0.000000 1.000000 0.500000 0.083333 0.000000 1.000000 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0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 144 k-points in BZ NKDIM = 144 number of bands NBANDS= 144 number of dos NEDOS = 301 number of ions NIONS = 10 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 414720 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 21542 dimension x,y,z NGX = 48 NGY = 48 NGZ = 180 dimension x,y,z NGXF= 96 NGYF= 96 NGZF= 360 support grid NGXF= 96 NGYF= 96 NGZF= 360 ions per type = 2 2 6 NGX,Y,Z is equivalent to a cutoff of 12.45, 12.45, 12.56 a.u. NGXF,Y,Z is equivalent to a cutoff of 24.91, 24.91, 25.12 a.u. SYSTEM = MnPSe3 POSCAR = MnPSe3 - monolayer AFM_GGA+U_D2 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 = 11 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = T non collinear calculations LSORBIT = T spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = T aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 500.0 eV 36.75 Ry 6.06 a.u. 11.68 11.68 43.44*2*pi/ulx,y,z ENINI = 500.0 initial cutoff ENAUG = 569.1 eV augmentation charge cutoff NELM = 100; NELMIN= 5; NELMDL= -5 # of ELM steps EDIFF = 0.1E-07 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 = F GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 4 max onsite mixed and CHGCAR VOSKOWN= 0 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = -1 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.938E-27a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 54.94 30.97 78.96 Ionic Valenz ZVAL = 13.00 5.00 6.00 Atomic Wigner-Seitz radii RWIGS = -1.00 -1.00 -1.00 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 72.0000 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; METHOD = LEGACY ISMEAR = -5; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.17E-10 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 84.73 571.79 Fermi-wavevector in a.u.,A,eV,Ry = 0.719734 1.360099 7.048041 0.518016 Thomas-Fermi vector in A = 1.809005 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 11 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 LDA+U is selected, type is set to LDAUTYPE = 2 angular momentum for each species LDAUL = 2 -1 -1 U (eV) for each species LDAUU = 4.0 0.0 0.0 J (eV) for each species LDAUJ = 0.0 0.0 0.0 Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc 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 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 Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid 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 LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential remain constant during run non collinear spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation no mixing using additional bands 108 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections WARNING: stress and forces are not correct (second derivative of E(xc) not defined) use of overlap-Matrix (Vanderbilt PP) Fermi weights with tetrahedron method with Bloechl corrections -------------------------------------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 847.31 direct lattice vectors reciprocal lattice vectors 5.549526848 -3.204020820 0.000000000 0.090097771 -0.156053917 0.000000000 5.549526848 3.204020820 0.000000000 0.090097771 0.156053917 0.000000000 0.000000000 0.000000000 23.826509377 0.000000000 0.000000000 0.041970059 length of vectors 6.408041639 6.408041639 23.826509377 0.180195542 0.180195542 0.041970059 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.007 0.04811252 -0.08333333 0.00000000 0.007 0.09622504 -0.16666667 0.00000000 0.007 0.14433757 -0.25000000 0.00000000 0.007 0.19245009 -0.33333333 0.00000000 0.007 0.24056261 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0.00000000 0.007 0.25000000 -0.08333333 0.00000000 0.007 0.33333333 -0.08333333 0.00000000 0.007 0.41666667 -0.08333333 0.00000000 0.007 0.50000000 -0.08333333 0.00000000 0.007 -0.41666667 -0.08333333 0.00000000 0.007 -0.33333333 -0.08333333 0.00000000 0.007 -0.25000000 -0.08333333 0.00000000 0.007 -0.16666667 -0.08333333 0.00000000 0.007 -0.08333333 -0.08333333 0.00000000 0.007 position of ions in fractional coordinates (direct lattice) 0.00000000 0.00000000 0.00000000 0.33333333 0.33333333 0.00000000 0.66666667 0.66666667 0.04705783 0.66666667 0.66666667 0.95294217 0.66666667 0.33565246 0.07323173 0.99768087 0.66666667 0.07323173 0.33565246 0.99768087 0.07323173 0.33565246 0.66666667 0.92676827 0.99768087 0.33565246 0.92676827 0.66666667 0.99768087 0.92676827 position of ions in cartesian coordinates (Angst): 0.00000000 0.00000000 0.00000000 3.69968457 0.00000000 0.00000000 7.39936913 0.00000000 1.12122372 7.39936913 0.00000000 22.70528566 5.56239690 -1.06057641 1.74485638 9.23634136 -1.06057641 1.74485638 7.39936913 2.12115283 1.74485638 5.56239690 1.06057641 22.08165299 7.39936913 -2.12115283 22.08165299 9.23634136 1.06057641 22.08165299 Euler angles ALPHA= 0.0000000 BETA= 1.5707963 transformation matrix from SAXIS to cartesian coordinates --------------------------------------------------------- 0.0000000 m_x 0.0000000 m_y 1.0000000 m_z 0.0000000 m_x 1.0000000 m_y 0.0000000 m_z -1.0000000 m_x 0.0000000 m_y 0.0000000 m_z transformation matrix from cartesian coordinates to SAXIS --------------------------------------------------------- 0.0000000 m_x 0.0000000 m_y -1.0000000 m_z 0.0000000 m_x 1.0000000 m_y 0.0000000 m_z 1.0000000 m_x 0.0000000 m_y 0.0000000 m_z -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 43002 k-point 2 : 0.0833 0.0000 0.0000 plane waves: 43062 k-point 3 : 0.1667 0.0000 0.0000 plane waves: 43076 k-point 4 : 0.2500 0.0000 0.0000 plane waves: 43000 k-point 5 : 0.3333 0.0000 0.0000 plane waves: 43040 k-point 6 : 0.4167 0.0000 0.0000 plane waves: 43044 k-point 7 : 0.5000 0.0000 0.0000 plane waves: 43056 k-point 8 : -0.4167-0.0000 0.0000 plane waves: 43044 k-point 9 : -0.3333-0.0000 0.0000 plane waves: 43040 k-point 10 : -0.2500-0.0000 0.0000 plane waves: 43000 k-point 11 : -0.1667-0.0000 0.0000 plane waves: 43076 k-point 12 : -0.0833-0.0000 0.0000 plane waves: 43062 k-point 13 : 0.0000 0.0833 0.0000 plane waves: 43062 k-point 14 : 0.0833 0.0833 0.0000 plane waves: 43062 k-point 15 : 0.1667 0.0833 0.0000 plane waves: 43018 k-point 16 : 0.2500 0.0833 0.0000 plane waves: 43048 k-point 17 : 0.3333 0.0833 0.0000 plane waves: 43024 k-point 18 : 0.4167 0.0833 0.0000 plane waves: 43026 k-point 19 : 0.5000 0.0833 0.0000 plane waves: 43032 k-point 20 : -0.4167 0.0833 0.0000 plane waves: 43032 k-point 21 : -0.3333 0.0833 0.0000 plane waves: 43026 k-point 22 : -0.2500 0.0833 0.0000 plane waves: 43024 k-point 23 : -0.1667 0.0833 0.0000 plane waves: 43048 k-point 24 : -0.0833 0.0833 0.0000 plane waves: 43018 k-point 25 : 0.0000 0.1667 0.0000 plane waves: 43076 k-point 26 : 0.0833 0.1667 0.0000 plane waves: 43018 k-point 27 : 0.1667 0.1667 0.0000 plane waves: 43076 k-point 28 : 0.2500 0.1667 0.0000 plane waves: 43048 k-point 29 : 0.3333 0.1667 0.0000 plane waves: 43072 k-point 30 : 0.4167 0.1667 0.0000 plane waves: 43012 k-point 31 : 0.5000 0.1667 0.0000 plane waves: 42984 k-point 32 : -0.4167 0.1667 0.0000 plane waves: 43012 k-point 33 : -0.3333 0.1667 0.0000 plane waves: 42984 k-point 34 : -0.2500 0.1667 0.0000 plane waves: 43012 k-point 35 : -0.1667 0.1667 0.0000 plane waves: 43072 k-point 36 : -0.0833 0.1667 0.0000 plane waves: 43048 k-point 37 : 0.0000 0.2500 0.0000 plane waves: 43000 k-point 38 : 0.0833 0.2500 0.0000 plane waves: 43048 k-point 39 : 0.1667 0.2500 0.0000 plane waves: 43048 k-point 40 : 0.2500 0.2500 0.0000 plane waves: 43000 k-point 41 : 0.3333 0.2500 0.0000 plane waves: 43024 k-point 42 : 0.4167 0.2500 0.0000 plane waves: 43012 k-point 43 : 0.5000 0.2500 0.0000 plane waves: 42996 k-point 44 : -0.4167 0.2500 0.0000 plane waves: 42968 k-point 45 : -0.3333 0.2500 0.0000 plane waves: 42968 k-point 46 : -0.2500 0.2500 0.0000 plane waves: 42996 k-point 47 : -0.1667 0.2500 0.0000 plane waves: 43012 k-point 48 : -0.0833 0.2500 0.0000 plane waves: 43024 k-point 49 : 0.0000 0.3333 0.0000 plane waves: 43040 k-point 50 : 0.0833 0.3333 0.0000 plane waves: 43024 k-point 51 : 0.1667 0.3333 0.0000 plane waves: 43072 k-point 52 : 0.2500 0.3333 0.0000 plane waves: 43024 k-point 53 : 0.3333 0.3333 0.0000 plane waves: 43040 k-point 54 : 0.4167 0.3333 0.0000 plane waves: 43026 k-point 55 : 0.5000 0.3333 0.0000 plane waves: 42984 k-point 56 : -0.4167 0.3333 0.0000 plane waves: 42968 k-point 57 : -0.3333 0.3333 0.0000 plane waves: 42972 k-point 58 : -0.2500 0.3333 0.0000 plane waves: 42968 k-point 59 : -0.1667 0.3333 0.0000 plane waves: 42984 k-point 60 : -0.0833 0.3333 0.0000 plane waves: 43026 k-point 61 : 0.0000 0.4167 0.0000 plane waves: 43044 k-point 62 : 0.0833 0.4167 0.0000 plane waves: 43026 k-point 63 : 0.1667 0.4167 0.0000 plane waves: 43012 k-point 64 : 0.2500 0.4167 0.0000 plane waves: 43012 k-point 65 : 0.3333 0.4167 0.0000 plane waves: 43026 k-point 66 : 0.4167 0.4167 0.0000 plane waves: 43044 k-point 67 : 0.5000 0.4167 0.0000 plane waves: 43032 k-point 68 : -0.4167 0.4167 0.0000 plane waves: 43012 k-point 69 : -0.3333 0.4167 0.0000 plane waves: 42968 k-point 70 : -0.2500 0.4167 0.0000 plane waves: 42968 k-point 71 : -0.1667 0.4167 0.0000 plane waves: 43012 k-point 72 : -0.0833 0.4167 0.0000 plane waves: 43032 k-point 73 : 0.0000 0.5000 0.0000 plane waves: 43056 k-point 74 : 0.0833 0.5000 0.0000 plane waves: 43032 k-point 75 : 0.1667 0.5000 0.0000 plane waves: 42984 k-point 76 : 0.2500 0.5000 0.0000 plane waves: 42996 k-point 77 : 0.3333 0.5000 0.0000 plane waves: 42984 k-point 78 : 0.4167 0.5000 0.0000 plane waves: 43032 k-point 79 : 0.5000 0.5000 0.0000 plane waves: 43056 k-point 80 : -0.4167 0.5000 0.0000 plane waves: 43032 k-point 81 : -0.3333 0.5000 0.0000 plane waves: 42984 k-point 82 : -0.2500 0.5000 0.0000 plane waves: 42996 k-point 83 : -0.1667 0.5000 0.0000 plane waves: 42984 k-point 84 : -0.0833 0.5000 0.0000 plane waves: 43032 k-point 85 : -0.0000-0.4167 0.0000 plane waves: 43044 k-point 86 : 0.0833-0.4167 0.0000 plane waves: 43032 k-point 87 : 0.1667-0.4167 0.0000 plane waves: 43012 k-point 88 : 0.2500-0.4167 0.0000 plane waves: 42968 k-point 89 : 0.3333-0.4167 0.0000 plane waves: 42968 k-point 90 : 0.4167-0.4167 0.0000 plane waves: 43012 k-point 91 : 0.5000-0.4167 0.0000 plane waves: 43032 k-point 92 : -0.4167-0.4167 0.0000 plane waves: 43044 k-point 93 : -0.3333-0.4167 0.0000 plane waves: 43026 k-point 94 : -0.2500-0.4167 0.0000 plane waves: 43012 k-point 95 : -0.1667-0.4167 0.0000 plane waves: 43012 k-point 96 : -0.0833-0.4167 0.0000 plane waves: 43026 k-point 97 : -0.0000-0.3333 0.0000 plane waves: 43040 k-point 98 : 0.0833-0.3333 0.0000 plane waves: 43026 k-point 99 : 0.1667-0.3333 0.0000 plane waves: 42984 k-point 100 : 0.2500-0.3333 0.0000 plane waves: 42968 k-point 101 : 0.3333-0.3333 0.0000 plane waves: 42972 k-point 102 : 0.4167-0.3333 0.0000 plane waves: 42968 k-point 103 : 0.5000-0.3333 0.0000 plane waves: 42984 k-point 104 : -0.4167-0.3333 0.0000 plane waves: 43026 k-point 105 : -0.3333-0.3333 0.0000 plane waves: 43040 k-point 106 : -0.2500-0.3333 0.0000 plane waves: 43024 k-point 107 : -0.1667-0.3333 0.0000 plane waves: 43072 k-point 108 : -0.0833-0.3333 0.0000 plane waves: 43024 k-point 109 : -0.0000-0.2500 0.0000 plane waves: 43000 k-point 110 : 0.0833-0.2500 0.0000 plane waves: 43024 k-point 111 : 0.1667-0.2500 0.0000 plane waves: 43012 k-point 112 : 0.2500-0.2500 0.0000 plane waves: 42996 k-point 113 : 0.3333-0.2500 0.0000 plane waves: 42968 k-point 114 : 0.4167-0.2500 0.0000 plane waves: 42968 k-point 115 : 0.5000-0.2500 0.0000 plane waves: 42996 k-point 116 : -0.4167-0.2500 0.0000 plane waves: 43012 k-point 117 : -0.3333-0.2500 0.0000 plane waves: 43024 k-point 118 : -0.2500-0.2500 0.0000 plane waves: 43000 k-point 119 : -0.1667-0.2500 0.0000 plane waves: 43048 k-point 120 : -0.0833-0.2500 0.0000 plane waves: 43048 k-point 121 : -0.0000-0.1667 0.0000 plane waves: 43076 k-point 122 : 0.0833-0.1667 0.0000 plane waves: 43048 k-point 123 : 0.1667-0.1667 0.0000 plane waves: 43072 k-point 124 : 0.2500-0.1667 0.0000 plane waves: 43012 k-point 125 : 0.3333-0.1667 0.0000 plane waves: 42984 k-point 126 : 0.4167-0.1667 0.0000 plane waves: 43012 k-point 127 : 0.5000-0.1667 0.0000 plane waves: 42984 k-point 128 : -0.4167-0.1667 0.0000 plane waves: 43012 k-point 129 : -0.3333-0.1667 0.0000 plane waves: 43072 k-point 130 : -0.2500-0.1667 0.0000 plane waves: 43048 k-point 131 : -0.1667-0.1667 0.0000 plane waves: 43076 k-point 132 : -0.0833-0.1667 0.0000 plane waves: 43018 k-point 133 : -0.0000-0.0833 0.0000 plane waves: 43062 k-point 134 : 0.0833-0.0833 0.0000 plane waves: 43018 k-point 135 : 0.1667-0.0833 0.0000 plane waves: 43048 k-point 136 : 0.2500-0.0833 0.0000 plane waves: 43024 k-point 137 : 0.3333-0.0833 0.0000 plane waves: 43026 k-point 138 : 0.4167-0.0833 0.0000 plane waves: 43032 k-point 139 : 0.5000-0.0833 0.0000 plane waves: 43032 k-point 140 : -0.4167-0.0833 0.0000 plane waves: 43026 k-point 141 : -0.3333-0.0833 0.0000 plane waves: 43024 k-point 142 : -0.2500-0.0833 0.0000 plane waves: 43048 k-point 143 : -0.1667-0.0833 0.0000 plane waves: 43018 k-point 144 : -0.0833-0.0833 0.0000 plane waves: 43062 maximum and minimum number of plane-waves per node : 7250 7078 maximum number of plane-waves: 43076 maximum index in each direction: IXMAX= 12 IYMAX= 12 IZMAX= 43 IXMIN= -12 IYMIN= -12 IZMIN= -43 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 913884. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 224774. kBytes fftplans : 11582. kBytes grid : 44236. kBytes one-center: 124. kBytes wavefun : 603168. kBytes INWAV: cpu time 0.0001: real time 0.0003 initial charge density was supplied: number of electron 72.0000000 magnetization 0.0000000 0.0000000 0.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 910 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.187 Maximum number of real-space cells 4x 4x 1 Maximum number of reciprocal cells 2x 2x 6 FEWALD: cpu time 0.0013: real time 0.0013 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- POTLOK: cpu time 1.5103: real time 1.5471 SETDIJ: cpu time 0.8707: real time 0.8776 atom = 1 type = 1 l = 2 onsite density matrix spin component 1 0.9349 0.0000 0.0000 -0.0119 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9442 -0.0000 -0.0000 -0.0119 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.9312 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0119 -0.0000 0.0000 0.9442 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0119 -0.0000 0.0000 0.9349 0.0000 0.0000 0.0000 0.0000 0.0000 spin component 2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 spin component 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 spin component 4 0.0308 0.0000 0.0000 -0.0324 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0651 0.0000 -0.0000 -0.0324 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0141 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0324 -0.0000 0.0000 0.0651 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0324 -0.0000 0.0000 0.0308 0.0000 0.0000 0.0000 0.0000 0.0000 occupancies and eigenvectors o = 0.0113 v = 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8470 0.0781 0.0000 -0.5095 0.1299 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 o = 0.0113 v = 0.0000 0.0000 0.0000 0.0000 0.0000 0.1299 0.5095 0.0000 0.0781 0.8470 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 o = 0.0141 v = 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 o = 0.0846 v = 0.0000 0.0000 0.0000 0.0000 0.0000 0.2315 -0.7656 -0.0000 -0.3848 0.4606 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 o = 0.0846 v = 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4606 -0.3848 -0.0000 0.7656 0.2315 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 o = 0.9268 v = -0.8051 0.1250 0.0000 -0.5502 0.1830 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 o = 0.9268 v = 0.1830 0.5502 0.0000 0.1250 0.8051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 o = 0.9312 v = 0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 o = 0.9523 v = 0.1273 -0.8043 -0.0000 -0.1862 0.5497 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 o = 0.9523 v = -0.5497 -0.1862 0.0000 0.8043 0.1273 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 atom = 2 type = 1 l = 2 onsite density matrix spin component 1 0.0308 -0.0000 0.0000 -0.0324 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0651 0.0000 0.0000 -0.0324 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0141 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0324 0.0000 -0.0000 0.0651 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0324 -0.0000 -0.0000 0.0308 0.0000 0.0000 0.0000 0.0000 0.0000 spin component 2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 spin component 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 spin component 4 0.9349 -0.0000 -0.0000 -0.0119 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.9442 -0.0000 -0.0000 -0.0119 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9312 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0119 -0.0000 0.0000 0.9442 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0119 -0.0000 -0.0000 0.9349 0.0000 0.0000 0.0000 0.0000 0.0000 occupancies and eigenvectors o = 0.0113 v = 0.3226 0.4775 0.0000 0.1941 0.7938 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 o = 0.0113 v = -0.7938 0.1941 0.0000 -0.4775 0.3226 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 o = 0.0141 v = 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 o = 0.0846 v = -0.3855 -0.5688 -0.0000 0.6409 0.3422 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 o = 0.0846 v = 0.3422 -0.6409 -0.0000 -0.5688 0.3855 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 o = 0.9268 v = 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1529 -0.5545 -0.0000 -0.1045 -0.8113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 o = 0.9268 v = 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8113 0.1045 0.0000 -0.5545 0.1529 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 o = 0.9312 v = 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 o = 0.9523 v = 0.0000 0.0000 0.0000 0.0000 0.0000 0.1449 -0.7979 -0.0000 -0.2121 0.5453 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 o = 0.9523 v = 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5453 -0.2121 0.0000 0.7979 0.1449 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 EDDAV: cpu time 1334.5833: real time 1336.1370 BZINTS: Fermi energy: 6.071972; 72.000000 electrons Band energy:-0.598568E+03; BLOECHL correction: -0.017671 DOS: cpu time 0.5096: real time 0.5180 -------------------------------------------- LOOP: cpu time 1337.4740: real time 1339.0797 eigenvalue-minimisations : 46080 total energy-change (2. order) : 0.4754631E+03 (-0.2828387E+04) number of electron 72.0000000 magnetization 0.0000000 0.0000000 0.0000000 augmentation part 72.0000000 magnetization 0.0000000 0.0000000 0.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 48.80456939 Ewald energy TEWEN = 12830.94323698 -Hartree energ DENC = -17901.63346297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 142.92448055 PAW double counting = 6880.42568176 -6872.80450558 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -598.56770322 atomic energy EATOM = 5945.37083948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 475.46313639 eV energy without entropy = 475.46313639 energy(sigma->0) = 475.46313639 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- EDDAV: cpu time 1528.9691: real time 1530.6796 BZINTS: Fermi energy: -1.233969; 72.000000 electrons Band energy:-0.106186E+04; BLOECHL correction: 0.000000 DOS: cpu time 0.1289: real time 0.1289 -------------------------------------------- LOOP: cpu time 1529.0980: real time 1530.8085 eigenvalue-minimisations : 54520 total energy-change (2. order) :-0.4632894E+03 (-0.4331400E+03) number of electron 72.0000000 magnetization 0.0000000 0.0000000 0.0000000 augmentation part 72.0000000 magnetization 0.0000000 0.0000000 0.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 48.80456939 Ewald energy TEWEN = 12830.94323698 -Hartree energ DENC = -17901.63346297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 142.92448055 PAW double counting = 6880.42568176 -6872.80450558 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -1061.85709426 atomic energy EATOM = 5945.37083948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 12.17374535 eV energy without entropy = 12.17374535 energy(sigma->0) = 12.17374535 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- EDDAV: cpu time 1497.2707: real time 1498.8919 BZINTS: Fermi energy: -3.031411; 72.000000 electrons Band energy:-0.112237E+04; BLOECHL correction: 0.000000 DOS: cpu time 0.1300: real time 0.1370 -------------------------------------------- LOOP: cpu time 1497.4007: real time 1499.0289 eigenvalue-minimisations : 52768 total energy-change (2. order) :-0.6051045E+02 (-0.5963529E+02) number of electron 72.0000000 magnetization 0.0000000 0.0000000 0.0000000 augmentation part 72.0000000 magnetization 0.0000000 0.0000000 0.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 48.80456939 Ewald energy TEWEN = 12830.94323698 -Hartree energ DENC = -17901.63346297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 142.92448055 PAW double counting = 6880.42568176 -6872.80450558 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -1122.36754779 atomic energy EATOM = 5945.37083948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -48.33670818 eV energy without entropy = -48.33670818 energy(sigma->0) = -48.33670818 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- EDDAV: cpu time 1459.0026: real time 1460.5857 BZINTS: Fermi energy: -3.137109; 72.000000 electrons Band energy:-0.112433E+04; BLOECHL correction: 0.000000 DOS: cpu time 0.1268: real time 0.1338 -------------------------------------------- LOOP: cpu time 1459.1293: real time 1460.7195 eigenvalue-minimisations : 50832 total energy-change (2. order) :-0.1961998E+01 (-0.1957550E+01) number of electron 72.0000000 magnetization 0.0000000 0.0000000 0.0000000 augmentation part 72.0000000 magnetization 0.0000000 0.0000000 0.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 48.80456939 Ewald energy TEWEN = 12830.94323698 -Hartree energ DENC = -17901.63346297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 142.92448055 PAW double counting = 6880.42568176 -6872.80450558 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -1124.32954598 atomic energy EATOM = 5945.37083948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -50.29870637 eV energy without entropy = -50.29870637 energy(sigma->0) = -50.29870637 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- EDDAV: cpu time 1530.3262: real time 1531.9447 BZINTS: Fermi energy: -3.093553; 72.000000 electrons Band energy:-0.112436E+04; BLOECHL correction: 0.000000 DOS: cpu time 0.1332: real time 0.1403 total charge # of ion s p d tot ------------------------------------------ 1 0.225 6.162 4.879 11.265 2 0.225 6.162 4.879 11.266 3 1.017 1.377 0.000 2.394 4 1.017 1.377 0.000 2.394 5 1.477 2.333 0.040 3.850 6 1.477 2.333 0.040 3.850 7 1.477 2.333 0.040 3.850 8 1.477 2.333 0.040 3.850 9 1.477 2.333 0.040 3.850 10 1.477 2.333 0.040 3.850 -------------------------------------------------- tot 11.348 29.076 9.995 50.419 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.000 -0.000 0.000 -0.000 2 -0.000 0.000 -0.000 -0.000 3 0.000 -0.000 0.000 0.000 4 0.000 0.000 0.000 0.000 5 0.000 -0.000 -0.000 0.000 6 0.000 -0.000 -0.000 0.000 7 -0.000 0.000 0.000 -0.000 8 -0.000 -0.000 0.000 -0.000 9 0.000 -0.000 -0.000 0.000 10 -0.000 -0.000 0.000 -0.000 -------------------------------------------------- tot -0.000 -0.000 -0.000 -0.000 magnetization (y) # of ion s p d tot ------------------------------------------ 1 0.000 -0.000 0.000 0.000 2 -0.000 0.000 0.000 -0.000 3 -0.000 0.001 0.000 0.000 4 0.000 -0.001 0.000 -0.000 5 0.000 -0.000 -0.000 -0.000 6 0.000 -0.000 -0.000 -0.000 7 0.000 -0.000 -0.000 -0.000 8 -0.000 0.000 0.000 0.000 9 -0.000 0.000 0.000 0.000 10 -0.000 0.000 0.000 0.000 -------------------------------------------------- tot 0.000 -0.000 0.000 -0.000 magnetization (z) # of ion s p d tot ------------------------------------------ 1 0.036 0.029 4.474 4.539 2 -0.037 -0.029 -4.474 -4.539 3 0.000 0.000 0.000 0.000 4 0.000 0.000 0.000 0.000 5 0.000 0.000 -0.000 0.000 6 0.000 -0.000 0.000 0.000 7 0.000 0.000 -0.000 0.000 8 0.000 -0.000 0.000 0.000 9 0.000 0.000 -0.000 0.000 10 0.000 -0.000 -0.000 -0.000 -------------------------------------------------- tot -0.000 0.000 -0.000 -0.000 -------------------------------------------- LOOP: cpu time 1530.7457: real time 1532.3720 eigenvalue-minimisations : 54472 total energy-change (2. order) :-0.3212758E-01 (-0.3211417E-01) number of electron 72.0000000 magnetization 0.0000000 0.0000000 0.0000000 augmentation part 72.0000000 magnetization 0.0000000 0.0000000 0.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 48.80456939 Ewald energy TEWEN = 12830.94323698 -Hartree energ DENC = -17901.63346297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 142.92448055 PAW double counting = 6880.42568176 -6872.80450558 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -1124.36167356 atomic energy EATOM = 5945.37083948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -50.33083394 eV energy without entropy = -50.33083394 energy(sigma->0) = -50.33083394 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- EDDAV: cpu time 1513.9544: real time 1517.1850 BZINTS: Fermi energy: -3.128796; 72.000000 electrons Band energy:-0.112436E+04; BLOECHL correction: 0.000000 DOS: cpu time 0.1353: real time 0.1358 -------------------------------------------- LOOP: cpu time 1513.8034: real time 1517.0337 eigenvalue-minimisations : 53824 total energy-change (2. order) :-0.1000084E-02 (-0.1000008E-02) number of electron 72.0000000 magnetization 0.0000000 0.0000000 0.0000000 augmentation part 72.0000000 magnetization 0.0000000 0.0000000 0.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 48.80456939 Ewald energy TEWEN = 12830.94323698 -Hartree energ DENC = -17901.63346297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 142.92448055 PAW double counting = 6880.42568176 -6872.80450558 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -1124.36267364 atomic energy EATOM = 5945.37083948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -50.33183403 eV energy without entropy = -50.33183403 energy(sigma->0) = -50.33183403 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- EDDAV: cpu time 1558.7559: real time 1562.7076 BZINTS: Fermi energy: -3.134368; 72.000000 electrons Band energy:-0.112436E+04; BLOECHL correction: 0.000000 DOS: cpu time 0.1361: real time 0.1432 -------------------------------------------- LOOP: cpu time 1558.8919: real time 1562.8507 eigenvalue-minimisations : 56192 total energy-change (2. order) :-0.3993035E-04 (-0.3992916E-04) number of electron 72.0000000 magnetization 0.0000000 0.0000000 0.0000000 augmentation part 72.0000000 magnetization 0.0000000 0.0000000 0.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 48.80456939 Ewald energy TEWEN = 12830.94323698 -Hartree energ DENC = -17901.63346297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 142.92448055 PAW double counting = 6880.42568176 -6872.80450558 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -1124.36271357 atomic energy EATOM = 5945.37083948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -50.33187396 eV energy without entropy = -50.33187396 energy(sigma->0) = -50.33187396 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- EDDAV: cpu time 1554.2816: real time 1558.1741 BZINTS: Fermi energy: -3.136827; 72.000000 electrons Band energy:-0.112436E+04; BLOECHL correction: 0.000000 DOS: cpu time 0.1384: real time 0.1457 -------------------------------------------- LOOP: cpu time 1554.4201: real time 1558.3198 eigenvalue-minimisations : 55832 total energy-change (2. order) :-0.1760305E-05 (-0.1760276E-05) number of electron 72.0000000 magnetization 0.0000000 0.0000000 0.0000000 augmentation part 72.0000000 magnetization 0.0000000 0.0000000 0.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 48.80456939 Ewald energy TEWEN = 12830.94323698 -Hartree energ DENC = -17901.63346297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 142.92448055 PAW double counting = 6880.42568176 -6872.80450558 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -1124.36271533 atomic energy EATOM = 5945.37083948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -50.33187572 eV energy without entropy = -50.33187572 energy(sigma->0) = -50.33187572 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- EDDAV: cpu time 1550.4556: real time 1554.1056 BZINTS: Fermi energy: -3.138464; 72.000000 electrons Band energy:-0.112436E+04; BLOECHL correction: 0.000000 DOS: cpu time 0.1358: real time 0.1363 -------------------------------------------- LOOP: cpu time 1550.5914: real time 1554.2419 eigenvalue-minimisations : 55616 total energy-change (2. order) :-0.7111521E-07 (-0.7110653E-07) number of electron 72.0000000 magnetization 0.0000000 0.0000000 0.0000000 augmentation part 72.0000000 magnetization 0.0000000 0.0000000 0.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 48.80456939 Ewald energy TEWEN = 12830.94323698 -Hartree energ DENC = -17901.63346297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 142.92448055 PAW double counting = 6880.42568176 -6872.80450558 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -1124.36271540 atomic energy EATOM = 5945.37083948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -50.33187579 eV energy without entropy = -50.33187579 energy(sigma->0) = -50.33187579 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- EDDAV: cpu time 1317.2779: real time 1320.3939 BZINTS: Fermi energy: -3.139824; 72.000000 electrons Band energy:-0.112436E+04; BLOECHL correction: 0.000000 DOS: cpu time 0.1409: real time 0.1485 total charge # of ion s p d tot ------------------------------------------ 1 0.224 6.162 4.879 11.265 2 0.224 6.162 4.879 11.265 3 1.016 1.377 0.000 2.394 4 1.016 1.377 0.000 2.394 5 1.477 2.333 0.040 3.850 6 1.477 2.333 0.040 3.850 7 1.477 2.333 0.040 3.850 8 1.477 2.333 0.040 3.850 9 1.477 2.333 0.040 3.850 10 1.477 2.333 0.040 3.850 -------------------------------------------------- tot 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0.000 2.394 4 1.016 1.377 0.000 2.394 5 1.477 2.333 0.040 3.850 6 1.477 2.333 0.040 3.850 7 1.477 2.333 0.040 3.850 8 1.477 2.333 0.040 3.850 9 1.477 2.333 0.040 3.850 10 1.477 2.333 0.040 3.850 -------------------------------------------------- tot 11.344 29.077 9.995 50.416 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.000 -0.000 0.000 -0.000 2 -0.000 -0.000 0.000 -0.000 3 0.000 -0.000 0.000 -0.000 4 -0.000 -0.000 0.000 -0.000 5 0.000 -0.000 -0.000 0.000 6 0.000 -0.000 -0.000 0.000 7 -0.000 0.000 0.000 -0.000 8 -0.000 0.000 0.000 -0.000 9 0.000 -0.000 -0.000 0.000 10 -0.000 0.000 0.000 -0.000 -------------------------------------------------- tot -0.000 -0.000 0.000 -0.000 magnetization (y) # of ion s p d tot ------------------------------------------ 1 -0.000 0.000 -0.000 -0.000 2 -0.000 -0.000 0.000 0.000 3 -0.000 0.001 0.000 0.000 4 0.000 -0.001 0.000 -0.000 5 0.000 -0.000 -0.000 -0.000 6 0.000 -0.000 -0.000 -0.000 7 0.000 -0.000 -0.000 -0.000 8 -0.000 0.000 0.000 0.000 9 -0.000 0.000 0.000 0.000 10 -0.000 0.000 0.000 0.000 -------------------------------------------------- tot -0.000 0.000 -0.000 -0.000 magnetization (z) # of ion s p d tot ------------------------------------------ 1 0.036 0.029 4.474 4.539 2 -0.036 -0.029 -4.474 -4.539 3 0.000 0.000 0.000 0.000 4 0.000 0.000 0.000 0.000 5 0.000 0.000 -0.000 0.000 6 0.000 -0.000 -0.000 -0.000 7 -0.000 0.000 -0.000 0.000 8 0.000 0.000 -0.000 0.000 9 -0.000 0.000 -0.000 0.000 10 -0.000 -0.000 -0.000 -0.000 -------------------------------------------------- tot 0.000 0.000 -0.000 0.000 CHARGE: cpu time 93.6280: real time 93.8618 FORLOC: cpu time 0.0666: real time 0.0666 FORNL : cpu time 52.7975: real time 52.8756 STRESS: cpu time 121.8126: real time 121.9580 FORCOR: cpu time 2.0183: real time 2.0297 FORHAR: cpu time 0.2152: real time 0.2152 OFIELD: cpu time 0.0170: real time 0.0170 DFT-D2 method for vdW energy calculation ------------------------------------------------------------------- Parameters of vdW forcefield: C6(Jnm^6/mol) R0(A) ----------------------------- Mn 10.800 1.562 P 7.840 1.705 Se 12.640 1.771 vdW correction parametrized for the method pbe IVDW = 10 VDW_RADIUS = 50.000 A VDW_S6 = 0.750 VDW_SR = 1.000 VDW_D = 20.000 LVDW_EWALD = F Number of pair interactions contributing to vdW energy: 32958 Edisp (eV): -1.70745 FORVDW: cpu time 0.0053: real time 0.0053 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 48.80457 48.80457 48.80457 Ewald 15625.61750 15625.61750-18420.29434 -0.00000 0.00000 -0.00000 Hartree 16840.93464 16840.93700-15780.25730 -0.00002 0.00041 0.00001 E(xc) -325.08633 -325.08639 -326.39809 -0.00000 0.00002 -0.00000 Local -33410.46361-33410.47112 33224.76405 0.00004 -0.00063 -0.00002 n-local 286.80588 286.80644 285.63862 -0.00000 -0.00034 0.00000 augment 151.42789 151.42870 149.82131 0.00001 0.00019 -0.00001 Kinetic 783.56349 783.56455 818.13631 -0.00000 -0.00031 -0.00000 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -1.93236 -1.93236 -0.63437 0.00000 0.00000 -0.00000 ------------------------------------------------------------------------------------- Total -0.32832 -0.33110 -0.41924 0.00002 -0.00067 -0.00002 in kB -0.62082 -0.62607 -0.79275 0.00003 -0.00126 -0.00003 external pressure = -0.68 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 847.31 direct lattice vectors reciprocal lattice vectors 5.549526848 -3.204020820 0.000000000 0.090097771 -0.156053917 0.000000000 5.549526848 3.204020820 0.000000000 0.090097771 0.156053917 0.000000000 0.000000000 0.000000000 23.826509377 0.000000000 0.000000000 0.041970059 length of vectors 6.408041639 6.408041639 23.826509377 0.180195542 0.180195542 0.041970059 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.110E-02 -.338E-04 0.124E-04 0.481E-11 0.711E-13 0.171E-12 -.965E-04 -.272E-04 -.406E-05 -.109E-02 0.171E-04 -.971E-05 -.135E-01 -.319E-04 -.175E-05 -.341E-10 -.711E-13 0.284E-13 -.104E-01 -.276E-04 0.178E-05 0.243E-01 0.178E-04 0.113E-05 0.160E-02 -.234E-03 -.299E+03 0.180E-10 -.293E-13 0.297E+03 -.445E-03 0.275E-03 0.187E+01 -.120E-02 -.431E-04 -.409E-02 0.160E-02 0.230E-03 0.299E+03 0.180E-10 0.568E-13 -.297E+03 -.442E-03 -.282E-03 -.187E+01 -.120E-02 0.536E-04 0.408E-02 0.121E+01 0.696E+00 -.586E+03 -.252E+01 -.145E+01 0.589E+03 0.130E+01 0.749E+00 -.213E+01 -.168E-01 -.811E-02 -.103E-01 -.121E+01 0.698E+00 -.586E+03 0.252E+01 -.145E+01 0.589E+03 -.130E+01 0.748E+00 -.213E+01 0.167E-01 -.102E-01 -.944E-02 -.431E-04 -.139E+01 -.586E+03 0.179E-11 0.290E+01 0.589E+03 0.824E-04 -.150E+01 -.213E+01 -.218E-04 0.185E-01 -.929E-02 0.121E+01 -.696E+00 0.586E+03 -.252E+01 0.145E+01 -.589E+03 0.130E+01 -.749E+00 0.213E+01 -.168E-01 0.811E-02 0.103E-01 -.285E-04 0.139E+01 0.586E+03 0.177E-11 -.290E+01 -.589E+03 0.752E-04 0.150E+01 0.213E+01 -.259E-04 -.185E-01 0.928E-02 -.121E+01 -.698E+00 0.586E+03 0.252E+01 0.145E+01 -.589E+03 -.130E+01 -.748E+00 0.213E+01 0.167E-01 0.102E-01 0.943E-02 ----------------------------------------------------------------------------------------------- -.929E-02 -.587E-04 0.367E-04 0.102E-13 -.400E-14 0.114E-12 -.110E-01 -.680E-04 -.567E-05 0.206E-01 0.425E-04 -.306E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 0.00000 -0.000114 -0.000035 -0.000001 3.69968 0.00000 0.00000 0.000402 -0.000033 0.000001 7.39937 0.00000 1.12122 -0.000073 0.000006 0.000578 7.39937 0.00000 22.70529 -0.000074 0.000010 -0.000578 5.56240 -1.06058 1.74486 -0.035243 -0.020333 -0.042907 9.23634 -1.06058 1.74486 0.035188 -0.020288 -0.042947 7.39937 2.12115 1.74486 -0.000015 0.040555 -0.042917 5.56240 1.06058 22.08165 -0.035242 0.020350 0.042909 7.39937 -2.12115 22.08165 -0.000012 -0.040541 0.042919 9.23634 1.06058 22.08165 0.035184 0.020310 0.042943 ----------------------------------------------------------------------------------- total drift: 0.000330 -0.000084 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -52.03932151 eV energy without entropy= -52.03932151 energy(sigma->0) = -52.03932151 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 3.3676: real time 3.3736 -------------------------------------------------------------------------------------------------------- LOOP+: cpu time 15124.8641: real time 15151.3792 4ORBIT: cpu time 0.0000: real time 0.0000 orbital moment (x) # of ion p d tot ---------------------------------------- 1 -0.001 0.006 0.005 2 0.001 -0.006 -0.005 3 -0.000 0.000 -0.000 4 0.000 0.000 0.000 5 -0.000 -0.000 -0.000 6 0.000 0.000 0.000 7 -0.000 0.000 -0.000 8 -0.000 -0.000 -0.000 9 -0.000 0.000 -0.000 10 0.000 0.000 0.000 ---------------------------------------- -0.000 0.000 0.000 orbital moment (y) # of ion p d tot ---------------------------------------- 1 -0.000 -0.000 -0.000 2 -0.000 -0.000 -0.000 3 0.000 0.000 0.000 4 -0.000 0.000 -0.000 5 0.000 0.000 0.000 6 0.000 0.000 0.000 7 -0.000 -0.000 -0.000 8 -0.000 -0.000 -0.000 9 0.000 0.000 0.000 10 -0.000 -0.000 -0.000 ---------------------------------------- -0.000 -0.000 -0.000 orbital moment (z) # of ion p d tot ---------------------------------------- 1 0.000 0.000 0.000 2 0.000 0.000 0.000 3 -0.000 0.000 -0.000 4 0.000 0.000 0.000 5 -0.000 0.000 -0.000 6 -0.000 0.000 -0.000 7 0.001 -0.000 0.001 8 0.000 -0.000 0.000 9 -0.001 0.000 -0.001 10 0.000 -0.000 0.000 ---------------------------------------- -0.000 0.000 -0.000 Spin-Orbit-Coupling matrix elements Ion: 1 E_soc: -0.0251183 l= 1 0.0000000 -0.0036415 -0.0036298 -0.0036415 0.0000000 -0.0036456 -0.0036298 -0.0036456 0.0000000 l= 2 0.0000000 -0.0001394 0.0000000 -0.0000397 -0.0005919 -0.0001394 0.0000000 -0.0001097 -0.0001581 -0.0000397 0.0000000 -0.0001097 0.0000000 -0.0004244 0.0000000 -0.0000397 -0.0001581 -0.0004244 0.0000000 -0.0001394 -0.0005919 -0.0000397 0.0000000 -0.0001394 0.0000000 l= 3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Ion: 2 E_soc: -0.0251183 l= 1 0.0000000 -0.0036415 -0.0036298 -0.0036415 0.0000000 -0.0036456 -0.0036298 -0.0036456 0.0000000 l= 2 0.0000000 -0.0001394 0.0000000 -0.0000397 -0.0005919 -0.0001394 0.0000000 -0.0001097 -0.0001581 -0.0000397 0.0000000 -0.0001097 0.0000000 -0.0004244 0.0000000 -0.0000397 -0.0001581 -0.0004244 0.0000000 -0.0001394 -0.0005919 -0.0000397 0.0000000 -0.0001394 0.0000000 l= 3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Ion: 3 E_soc: -0.0012996 l= 1 0.0000000 -0.0002109 -0.0002279 -0.0002109 0.0000000 -0.0002110 -0.0002279 -0.0002110 0.0000000 l= 2 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 l= 3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Ion: 4 E_soc: -0.0012996 l= 1 0.0000000 -0.0002109 -0.0002279 -0.0002109 0.0000000 -0.0002110 -0.0002279 -0.0002110 0.0000000 l= 2 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 l= 3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Ion: 5 E_soc: -0.0404045 l= 1 0.0000000 -0.0066003 -0.0069529 -0.0066003 0.0000000 -0.0066498 -0.0069529 -0.0066498 0.0000000 l= 2 0.0000000 -0.0000002 0.0000000 -0.0000000 -0.0000011 -0.0000002 0.0000000 0.0000008 0.0000015 -0.0000009 0.0000000 0.0000008 0.0000000 0.0000009 0.0000000 -0.0000000 0.0000015 0.0000009 0.0000000 -0.0000003 -0.0000011 -0.0000009 0.0000000 -0.0000003 0.0000000 l= 3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Ion: 6 E_soc: -0.0404044 l= 1 0.0000000 -0.0066003 -0.0069529 -0.0066003 0.0000000 -0.0066497 -0.0069529 -0.0066497 0.0000000 l= 2 0.0000000 -0.0000002 0.0000000 -0.0000000 -0.0000011 -0.0000002 0.0000000 0.0000008 0.0000015 -0.0000009 0.0000000 0.0000008 0.0000000 0.0000009 0.0000000 -0.0000000 0.0000015 0.0000009 0.0000000 -0.0000003 -0.0000011 -0.0000009 0.0000000 -0.0000003 0.0000000 l= 3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Ion: 7 E_soc: -0.0403119 l= 1 0.0000000 -0.0066943 -0.0069520 -0.0066943 0.0000000 -0.0065105 -0.0069520 -0.0065105 0.0000000 l= 2 0.0000000 -0.0000006 0.0000000 -0.0000011 -0.0000011 -0.0000006 0.0000000 0.0000009 0.0000015 0.0000006 0.0000000 0.0000009 0.0000000 0.0000009 0.0000000 -0.0000011 0.0000015 0.0000009 0.0000000 -0.0000003 -0.0000011 0.0000006 0.0000000 -0.0000003 0.0000000 l= 3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Ion: 8 E_soc: -0.0404045 l= 1 0.0000000 -0.0066003 -0.0069529 -0.0066003 0.0000000 -0.0066498 -0.0069529 -0.0066498 0.0000000 l= 2 0.0000000 -0.0000002 0.0000000 -0.0000000 -0.0000011 -0.0000002 0.0000000 0.0000008 0.0000015 -0.0000009 0.0000000 0.0000008 0.0000000 0.0000009 0.0000000 -0.0000000 0.0000015 0.0000009 0.0000000 -0.0000003 -0.0000011 -0.0000009 0.0000000 -0.0000003 0.0000000 l= 3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Ion: 9 E_soc: -0.0403119 l= 1 0.0000000 -0.0066943 -0.0069520 -0.0066943 0.0000000 -0.0065105 -0.0069520 -0.0065105 0.0000000 l= 2 0.0000000 -0.0000006 0.0000000 -0.0000011 -0.0000011 -0.0000006 0.0000000 0.0000009 0.0000015 0.0000006 0.0000000 0.0000009 0.0000000 0.0000009 0.0000000 -0.0000011 0.0000015 0.0000009 0.0000000 -0.0000003 -0.0000011 0.0000006 0.0000000 -0.0000003 0.0000000 l= 3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Ion: 10 E_soc: -0.0404044 l= 1 0.0000000 -0.0066003 -0.0069529 -0.0066003 0.0000000 -0.0066497 -0.0069529 -0.0066497 0.0000000 l= 2 0.0000000 -0.0000002 0.0000000 -0.0000000 -0.0000011 -0.0000002 0.0000000 0.0000008 0.0000015 -0.0000009 0.0000000 0.0000008 0.0000000 0.0000009 0.0000000 -0.0000000 0.0000015 0.0000009 0.0000000 -0.0000003 -0.0000011 -0.0000009 0.0000000 -0.0000003 0.0000000 l= 3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 total charge # of ion s p d tot ------------------------------------------ 1 0.224 6.162 4.879 11.265 2 0.224 6.162 4.879 11.265 3 1.016 1.377 0.000 2.394 4 1.016 1.377 0.000 2.394 5 1.477 2.333 0.040 3.850 6 1.477 2.333 0.040 3.850 7 1.477 2.333 0.040 3.850 8 1.477 2.333 0.040 3.850 9 1.477 2.333 0.040 3.850 10 1.477 2.333 0.040 3.850 -------------------------------------------------- tot 11.344 29.077 9.995 50.416 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.000 -0.000 0.000 -0.000 2 -0.000 -0.000 0.000 -0.000 3 0.000 -0.000 0.000 -0.000 4 -0.000 -0.000 0.000 -0.000 5 0.000 -0.000 -0.000 0.000 6 0.000 -0.000 -0.000 0.000 7 -0.000 0.000 0.000 -0.000 8 -0.000 0.000 0.000 -0.000 9 0.000 -0.000 -0.000 0.000 10 -0.000 0.000 0.000 -0.000 -------------------------------------------------- tot -0.000 -0.000 0.000 -0.000 magnetization (y) # of ion s p d tot ------------------------------------------ 1 -0.000 0.000 -0.000 -0.000 2 -0.000 -0.000 0.000 0.000 3 -0.000 0.001 0.000 0.000 4 0.000 -0.001 0.000 -0.000 5 0.000 -0.000 -0.000 -0.000 6 0.000 -0.000 -0.000 -0.000 7 0.000 -0.000 -0.000 -0.000 8 -0.000 0.000 0.000 0.000 9 -0.000 0.000 0.000 0.000 10 -0.000 0.000 0.000 0.000 -------------------------------------------------- tot -0.000 0.000 -0.000 -0.000 magnetization (z) # of ion s p d tot ------------------------------------------ 1 0.036 0.029 4.474 4.539 2 -0.036 -0.029 -4.474 -4.539 3 0.000 0.000 0.000 0.000 4 0.000 0.000 0.000 0.000 5 0.000 0.000 -0.000 0.000 6 0.000 -0.000 -0.000 -0.000 7 -0.000 0.000 -0.000 0.000 8 0.000 0.000 -0.000 0.000 9 -0.000 0.000 -0.000 0.000 10 -0.000 -0.000 -0.000 -0.000 -------------------------------------------------- tot 0.000 0.000 -0.000 0.000 BZINTS: Fermi energy: -3.139824; 72.000000 electrons Band energy:-0.112436E+04; BLOECHL correction: 0.000000 BZINTS: Fermi energy: -3.139824; 72.000000 electrons Band energy:-0.112436E+04; BLOECHL correction: 0.000000 BZINTS: Fermi energy: -3.139824; 72.000000 electrons Band energy:-0.112436E+04; BLOECHL correction: 0.000000 BZINTS: Fermi energy: -3.139824; 72.000000 electrons Band energy:-0.112436E+04; BLOECHL correction: 0.000000 total amount of memory used by VASP MPI-rank0 913884. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 224774. kBytes fftplans : 11582. kBytes grid : 44236. kBytes one-center: 124. kBytes wavefun : 603168. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 15264.303 User time (sec): 15242.395 System time (sec): 21.908 Elapsed time (sec): 15291.583 Maximum memory used (kb): 1074248. Average memory used (kb): N/A Minor page faults: 276304 Major page faults: 172 Voluntary context switches: 1267