vasp.5.2.12 11Nov11 complex executed on LinuxIFC date 2012.10.03 21:19:49 running on 1 nodes distr: one band on 1 nodes, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: POTCAR: PAW_PBE Mg_sv 12Apr2007 POTCAR: PAW_PBE Mg_sv 12Apr2007 VRHFIN =Mg: p6s2 LEXCH = PE EATOM = 1728.4457 eV, 127.0372 Ry TITEL = PAW_PBE Mg_sv 12Apr2007 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 24.305; ZVAL = 10.000 mass and valenz RCORE = 1.700 outmost cutoff radius RWIGS = 1.800; RWIGS = 0.953 wigner-seitz radius (au A) ENMAX = 495.223; ENMIN = 371.417 eV RCLOC = 1.506 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 980.156 RMAX = 1.743 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.781 radius for radial grids RDEPT = 1.300 core radius for aug-charge Atomic configuration 5 entries n l j E occ. 1 0 0.50 -1259.6230 2.0000 2 0 0.50 -79.8442 2.0000 3 0 0.50 -4.7055 2.0000 2 1 1.50 -46.6121 6.0000 3 2 1.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 0 -79.8442259 23 1.200 0 -4.7054661 23 1.700 1 -46.6121068 23 1.500 1 6.8029130 23 1.500 2 -1.3605826 23 1.700 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in 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 ----------------------------------------------------------------------------- | | | ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): | | | | You have a (more or less) 'small supercell' and for smaller cells | | it is recommended to use the reciprocal-space projection scheme! | | The real space optimization is not efficient for small cells and it | | is also less accurate ... | | Therefore set LREAL=.FALSE. in the INCAR file | | | ----------------------------------------------------------------------------- Optimization of the real space projectors (new method) maximal supplied QI-value = 22.11 optimisation between [QCUT,QGAM] = [ 11.28, 28.52] = [ 35.61,227.80] Ry Optimized for a Real-space Cutoff 1.02 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 9 11.276 8.730 0.22E-04 0.28E-04 0.18E-07 0 9 11.276 8.910 0.31E-04 0.40E-04 0.29E-07 1 8 11.276 2.513 0.12E-04 0.20E-04 0.44E-07 1 8 11.276 3.341 0.12E-04 0.86E-04 0.15E-06 2 8 11.276 3.683 0.15E-03 0.75E-04 0.42E-07 PAW_PBE Mg_sv 12Apr2007 : energy of atom 1 EATOM=-1728.4457 kinetic energy error for atom= 0.1108 (will be added to EATOM!!) POSCAR: Mg 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 0.333 0.667 0.250- 2 0.667 0.333 0.750- LATTYP: Found a hexagonal cell. ALAT = 3.0988538098 C/A-ratio = 1.6242112609 Lattice vectors: A1 = ( 3.0988538099, 0.0000000000, 0.0000000000) A2 = ( -1.5494269049, 2.6836861219, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 5.0331932539) Subroutine PRICEL returns: Original cell was already a primitive cell. Analysis of symmetry for initial positions (statically): Routine SETGRP: Setting up the symmetry group for a hexagonal supercell. Subroutine GETGRP returns: Found 24 space group operations (whereof 12 operations were pure point group operations) out of a pool of 24 trial point group operations. The static configuration has the point symmetry D_3d. The point group associated with its full space group is D_6h. Analysis of symmetry for dynamics (positions and initial velocities): Subroutine DYNSYM returns: Found 24 space group operations (whereof 12 operations were pure point group operations) out of a pool of 24 trial space group operations (whereof 12 operations were pure point group operations) and found also 1 'primitive' translations The dynamic configuration has the point symmetry D_3d. The point group associated with its full space group is D_6h. Analysis of magnetic symmetry: Subroutine MAGSYM returns: Found 24 space group operations (whereof 12 operations were pure point group operations) out of a pool of 24 trial space group operations (whereof 12 operations were pure point group operations) and found also 1 'primitive' translations The magnetic configuration has the point symmetry D_3d. The point group associated with its full space group is D_6h. KPOINTS: Automatic mesh Automatic generation of k-mesh. Subroutine IBZKPT returns following result: =========================================== Found 50 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.125000 0.000000 0.000000 6.000000 0.250000 0.000000 0.000000 6.000000 0.375000 0.000000 0.000000 6.000000 0.500000 0.000000 0.000000 3.000000 0.125000 0.125000 0.000000 6.000000 0.250000 0.125000 0.000000 12.000000 0.375000 0.125000 0.000000 12.000000 0.250000 0.250000 0.000000 6.000000 0.375000 0.250000 0.000000 6.000000 0.000000 0.000000 0.125000 2.000000 0.125000 0.000000 0.125000 12.000000 0.250000 0.000000 0.125000 12.000000 0.375000 0.000000 0.125000 12.000000 0.500000 0.000000 0.125000 6.000000 0.125000 0.125000 0.125000 12.000000 0.250000 0.125000 0.125000 24.000000 0.375000 0.125000 0.125000 24.000000 0.250000 0.250000 0.125000 12.000000 0.375000 0.250000 0.125000 12.000000 0.000000 0.000000 0.250000 2.000000 0.125000 0.000000 0.250000 12.000000 0.250000 0.000000 0.250000 12.000000 0.375000 0.000000 0.250000 12.000000 0.500000 0.000000 0.250000 6.000000 0.125000 0.125000 0.250000 12.000000 0.250000 0.125000 0.250000 24.000000 0.375000 0.125000 0.250000 24.000000 0.250000 0.250000 0.250000 12.000000 0.375000 0.250000 0.250000 12.000000 0.000000 0.000000 0.375000 2.000000 0.125000 0.000000 0.375000 12.000000 0.250000 0.000000 0.375000 12.000000 0.375000 0.000000 0.375000 12.000000 0.500000 0.000000 0.375000 6.000000 0.125000 0.125000 0.375000 12.000000 0.250000 0.125000 0.375000 24.000000 0.375000 0.125000 0.375000 24.000000 0.250000 0.250000 0.375000 12.000000 0.375000 0.250000 0.375000 12.000000 0.000000 0.000000 0.500000 1.000000 0.125000 0.000000 0.500000 6.000000 0.250000 0.000000 0.500000 6.000000 0.375000 0.000000 0.500000 6.000000 0.500000 0.000000 0.500000 3.000000 0.125000 0.125000 0.500000 6.000000 0.250000 0.125000 0.500000 12.000000 0.375000 0.125000 0.500000 12.000000 0.250000 0.250000 0.500000 6.000000 0.375000 0.250000 0.500000 6.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.040337 0.023289 0.000000 6.000000 0.080675 0.046578 0.000000 6.000000 0.121012 0.069867 0.000000 6.000000 0.161350 0.093155 0.000000 3.000000 0.040337 0.069867 0.000000 6.000000 0.080675 0.093155 0.000000 12.000000 0.121012 0.116444 0.000000 12.000000 0.080675 0.139733 0.000000 6.000000 0.121012 0.163022 0.000000 6.000000 0.000000 0.000000 0.024835 2.000000 0.040337 0.023289 0.024835 12.000000 0.080675 0.046578 0.024835 12.000000 0.121012 0.069867 0.024835 12.000000 0.161350 0.093155 0.024835 6.000000 0.040337 0.069867 0.024835 12.000000 0.080675 0.093155 0.024835 24.000000 0.121012 0.116444 0.024835 24.000000 0.080675 0.139733 0.024835 12.000000 0.121012 0.163022 0.024835 12.000000 0.000000 0.000000 0.049670 2.000000 0.040337 0.023289 0.049670 12.000000 0.080675 0.046578 0.049670 12.000000 0.121012 0.069867 0.049670 12.000000 0.161350 0.093155 0.049670 6.000000 0.040337 0.069867 0.049670 12.000000 0.080675 0.093155 0.049670 24.000000 0.121012 0.116444 0.049670 24.000000 0.080675 0.139733 0.049670 12.000000 0.121012 0.163022 0.049670 12.000000 0.000000 0.000000 0.074505 2.000000 0.040337 0.023289 0.074505 12.000000 0.080675 0.046578 0.074505 12.000000 0.121012 0.069867 0.074505 12.000000 0.161350 0.093155 0.074505 6.000000 0.040337 0.069867 0.074505 12.000000 0.080675 0.093155 0.074505 24.000000 0.121012 0.116444 0.074505 24.000000 0.080675 0.139733 0.074505 12.000000 0.121012 0.163022 0.074505 12.000000 0.000000 0.000000 0.099341 1.000000 0.040337 0.023289 0.099341 6.000000 0.080675 0.046578 0.099341 6.000000 0.121012 0.069867 0.099341 6.000000 0.161350 0.093155 0.099341 3.000000 0.040337 0.069867 0.099341 6.000000 0.080675 0.093155 0.099341 12.000000 0.121012 0.116444 0.099341 12.000000 0.080675 0.139733 0.099341 6.000000 0.121012 0.163022 0.099341 6.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 50 k-points in BZ NKDIM = 50 number of bands NBANDS= 15 number of dos NEDOS = 301 number of ions NIONS = 2 non local maximal LDIM = 5 non local SUM 2l+1 LMDIM = 13 total plane-waves NPLWV = 23040 max r-space proj IRMAX = 2478 max aug-charges IRDMAX= 5149 dimension x,y,z NGX = 24 NGY = 24 NGZ = 40 dimension x,y,z NGXF= 42 NGYF= 42 NGZF= 70 support grid NGXF= 42 NGYF= 42 NGZF= 70 ions per type = 2 NGX,Y,Z is equivalent to a cutoff of 12.88, 12.88, 13.21 a.u. NGXF,Y,Z is equivalent to a cutoff of 22.53, 22.53, 23.12 a.u. I would recommend the setting: dimension x,y,z NGX = 23 NGY = 23 NGZ = 37 SYSTEM = Untitled (VASP) POSCAR = Mg 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 = 500.0 eV 36.75 Ry 6.06 a.u. 5.65 5.65 9.18*2*pi/ulx,y,z ENINI = 500.0 initial cutoff ENAUG = 980.2 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 0 Vosko Wilk Nusair interpolation ROPT = -0.00040 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 100 number of steps for IOM NBLOCK = 1; KBLOCK = 100 inner block; outer block IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 1 steps in history (QN), initial steepest desc. (CG) ISIF = 3 stress and relaxation IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps =****** mass= -0.219E-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 = 24.30 Ionic Valenz ZVAL = 10.00 Atomic Wigner-Seitz radii RWIGS = -1.00 virtual crystal weights VCA = 1.00 NELECT = 20.0000 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 = 0; 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= T 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 Intra band minimization: WEIMIN = 0.0010 energy-eigenvalue tresh-hold EBREAK = 0.17E-06 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 20.93 141.24 Fermi-wavevector in a.u.,A,eV,Ry = 1.279851 2.418567 22.286590 1.638018 Thomas-Fermi vector in A = 2.412313 Write flags LWAVE = T write WAVECAR LCHARG = T write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT) Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 0 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency RTIME = 0.100 relaxation time in fs Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field -------------------------------------------------------------------------------------------------------- conjugate gradient relaxation of ions charge density and potential will be updated during run 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 5 real space projection scheme for non local part calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Gauss-broadening in eV SIGMA = 0.10 -------------------------------------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 41.86 direct lattice vectors reciprocal lattice vectors 3.098853810 0.000000000 0.000000000 0.322699960 0.186310909 0.000000000 -1.549426905 2.683686122 0.000000000 0.000000000 0.372621817 0.000000000 0.000000000 0.000000000 5.033193254 0.000000000 0.000000000 0.198681026 length of vectors 3.098853810 3.098853810 5.033193254 0.372621817 0.372621817 0.198681026 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.002 0.04033749 0.02328886 0.00000000 0.012 0.08067499 0.04657773 0.00000000 0.012 0.12101248 0.06986659 0.00000000 0.012 0.16134998 0.09315545 0.00000000 0.006 0.04033749 0.06986659 0.00000000 0.012 0.08067499 0.09315545 0.00000000 0.023 0.12101248 0.11644432 0.00000000 0.023 0.08067499 0.13973318 0.00000000 0.012 0.12101248 0.16302205 0.00000000 0.012 0.00000000 0.00000000 0.02483513 0.004 0.04033749 0.02328886 0.02483513 0.023 0.08067499 0.04657773 0.02483513 0.023 0.12101248 0.06986659 0.02483513 0.023 0.16134998 0.09315545 0.02483513 0.012 0.04033749 0.06986659 0.02483513 0.023 0.08067499 0.09315545 0.02483513 0.047 0.12101248 0.11644432 0.02483513 0.047 0.08067499 0.13973318 0.02483513 0.023 0.12101248 0.16302205 0.02483513 0.023 0.00000000 0.00000000 0.04967026 0.004 0.04033749 0.02328886 0.04967026 0.023 0.08067499 0.04657773 0.04967026 0.023 0.12101248 0.06986659 0.04967026 0.023 0.16134998 0.09315545 0.04967026 0.012 0.04033749 0.06986659 0.04967026 0.023 0.08067499 0.09315545 0.04967026 0.047 0.12101248 0.11644432 0.04967026 0.047 0.08067499 0.13973318 0.04967026 0.023 0.12101248 0.16302205 0.04967026 0.023 0.00000000 0.00000000 0.07450538 0.004 0.04033749 0.02328886 0.07450538 0.023 0.08067499 0.04657773 0.07450538 0.023 0.12101248 0.06986659 0.07450538 0.023 0.16134998 0.09315545 0.07450538 0.012 0.04033749 0.06986659 0.07450538 0.023 0.08067499 0.09315545 0.07450538 0.047 0.12101248 0.11644432 0.07450538 0.047 0.08067499 0.13973318 0.07450538 0.023 0.12101248 0.16302205 0.07450538 0.023 0.00000000 0.00000000 0.09934051 0.002 0.04033749 0.02328886 0.09934051 0.012 0.08067499 0.04657773 0.09934051 0.012 0.12101248 0.06986659 0.09934051 0.012 0.16134998 0.09315545 0.09934051 0.006 0.04033749 0.06986659 0.09934051 0.012 0.08067499 0.09315545 0.09934051 0.023 0.12101248 0.11644432 0.09934051 0.023 0.08067499 0.13973318 0.09934051 0.012 0.12101248 0.16302205 0.09934051 0.012 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.002 0.12500000 0.00000000 0.00000000 0.012 0.25000000 0.00000000 0.00000000 0.012 0.37500000 0.00000000 0.00000000 0.012 0.50000000 0.00000000 0.00000000 0.006 0.12500000 0.12500000 0.00000000 0.012 0.25000000 0.12500000 0.00000000 0.023 0.37500000 0.12500000 0.00000000 0.023 0.25000000 0.25000000 0.00000000 0.012 0.37500000 0.25000000 0.00000000 0.012 0.00000000 0.00000000 0.12500000 0.004 0.12500000 0.00000000 0.12500000 0.023 0.25000000 0.00000000 0.12500000 0.023 0.37500000 0.00000000 0.12500000 0.023 0.50000000 0.00000000 0.12500000 0.012 0.12500000 0.12500000 0.12500000 0.023 0.25000000 0.12500000 0.12500000 0.047 0.37500000 0.12500000 0.12500000 0.047 0.25000000 0.25000000 0.12500000 0.023 0.37500000 0.25000000 0.12500000 0.023 0.00000000 0.00000000 0.25000000 0.004 0.12500000 0.00000000 0.25000000 0.023 0.25000000 0.00000000 0.25000000 0.023 0.37500000 0.00000000 0.25000000 0.023 0.50000000 0.00000000 0.25000000 0.012 0.12500000 0.12500000 0.25000000 0.023 0.25000000 0.12500000 0.25000000 0.047 0.37500000 0.12500000 0.25000000 0.047 0.25000000 0.25000000 0.25000000 0.023 0.37500000 0.25000000 0.25000000 0.023 0.00000000 0.00000000 0.37500000 0.004 0.12500000 0.00000000 0.37500000 0.023 0.25000000 0.00000000 0.37500000 0.023 0.37500000 0.00000000 0.37500000 0.023 0.50000000 0.00000000 0.37500000 0.012 0.12500000 0.12500000 0.37500000 0.023 0.25000000 0.12500000 0.37500000 0.047 0.37500000 0.12500000 0.37500000 0.047 0.25000000 0.25000000 0.37500000 0.023 0.37500000 0.25000000 0.37500000 0.023 0.00000000 0.00000000 0.50000000 0.002 0.12500000 0.00000000 0.50000000 0.012 0.25000000 0.00000000 0.50000000 0.012 0.37500000 0.00000000 0.50000000 0.012 0.50000000 0.00000000 0.50000000 0.006 0.12500000 0.12500000 0.50000000 0.012 0.25000000 0.12500000 0.50000000 0.023 0.37500000 0.12500000 0.50000000 0.023 0.25000000 0.25000000 0.50000000 0.012 0.37500000 0.25000000 0.50000000 0.012 position of ions in fractional coordinates (direct lattice) 0.33333334 0.66666669 0.25000000 0.66666663 0.33333331 0.75000000 position of ions in cartesian coordinates (Angst): 0.00000000 1.78912414 1.25829831 1.54942681 0.89456199 3.77489494 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.00000.00000.0000 plane waves: 1087 k-point 2 : 0.12500.00000.0000 plane waves: 1068 k-point 3 : 0.25000.00000.0000 plane waves: 1064 k-point 4 : 0.37500.00000.0000 plane waves: 1062 k-point 5 : 0.50000.00000.0000 plane waves: 1076 k-point 6 : 0.12500.12500.0000 plane waves: 1057 k-point 7 : 0.25000.12500.0000 plane waves: 1063 k-point 8 : 0.37500.12500.0000 plane waves: 1063 k-point 9 : 0.25000.25000.0000 plane waves: 1056 k-point 10 : 0.37500.25000.0000 plane waves: 1052 k-point 11 : 0.00000.00000.1250 plane waves: 1093 k-point 12 : 0.12500.00000.1250 plane waves: 1066 k-point 13 : 0.25000.00000.1250 plane waves: 1066 k-point 14 : 0.37500.00000.1250 plane waves: 1058 k-point 15 : 0.50000.00000.1250 plane waves: 1056 k-point 16 : 0.12500.12500.1250 plane waves: 1068 k-point 17 : 0.25000.12500.1250 plane waves: 1058 k-point 18 : 0.37500.12500.1250 plane waves: 1060 k-point 19 : 0.25000.25000.1250 plane waves: 1061 k-point 20 : 0.37500.25000.1250 plane waves: 1060 k-point 21 : 0.00000.00000.2500 plane waves: 1050 k-point 22 : 0.12500.00000.2500 plane waves: 1070 k-point 23 : 0.25000.00000.2500 plane waves: 1065 k-point 24 : 0.37500.00000.2500 plane waves: 1061 k-point 25 : 0.50000.00000.2500 plane waves: 1064 k-point 26 : 0.12500.12500.2500 plane waves: 1068 k-point 27 : 0.25000.12500.2500 plane waves: 1064 k-point 28 : 0.37500.12500.2500 plane waves: 1059 k-point 29 : 0.25000.25000.2500 plane waves: 1057 k-point 30 : 0.37500.25000.2500 plane waves: 1064 k-point 31 : 0.00000.00000.3750 plane waves: 1056 k-point 32 : 0.12500.00000.3750 plane waves: 1069 k-point 33 : 0.25000.00000.3750 plane waves: 1071 k-point 34 : 0.37500.00000.3750 plane waves: 1064 k-point 35 : 0.50000.00000.3750 plane waves: 1060 k-point 36 : 0.12500.12500.3750 plane waves: 1073 k-point 37 : 0.25000.12500.3750 plane waves: 1065 k-point 38 : 0.37500.12500.3750 plane waves: 1060 k-point 39 : 0.25000.25000.3750 plane waves: 1063 k-point 40 : 0.37500.25000.3750 plane waves: 1052 k-point 41 : 0.00000.00000.5000 plane waves: 1050 k-point 42 : 0.12500.00000.5000 plane waves: 1074 k-point 43 : 0.25000.00000.5000 plane waves: 1068 k-point 44 : 0.37500.00000.5000 plane waves: 1068 k-point 45 : 0.50000.00000.5000 plane waves: 1068 k-point 46 : 0.12500.12500.5000 plane waves: 1078 k-point 47 : 0.25000.12500.5000 plane waves: 1064 k-point 48 : 0.37500.12500.5000 plane waves: 1062 k-point 49 : 0.25000.25000.5000 plane waves: 1058 k-point 50 : 0.37500.25000.5000 plane waves: 1056 maximum and minimum number of plane-waves per node : 1093 1050 maximum number of plane-waves: 1093 maximum index in each direction: IXMAX= 5 IYMAX= 5 IZMAX= 9 IXMIN= -6 IYMIN= -5 IZMIN= -9 NGX is ok and might be reduce to 24 NGY is ok and might be reduce to 22 NGZ is ok and might be reduce to 38 serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP on root node 72904. kBytes ======================================================================== base : 30000. kBytes nonlr-proj: 619. kBytes fftplans : 4448. kBytes grid : 10949. kBytes one-center: 32. kBytes wavefun : 26856. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 11 NGY = 11 NGZ = 19 (NGX = 42 NGY = 42 NGZ = 70) gives a total of 2299 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 20.0000000 magnetization 2.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2351 Maximum index for augmentation-charges 4844 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.510 Maximum number of real-space cells 3x 3x 2 Maximum number of reciprocal cells 3x 3x 4 FEWALD: cpu time 0.01: real time 0.00 ----------------------------------------- Iteration 1( 1) --------------------------------------- POTLOK: cpu time 0.82: real time 0.36 SETDIJ: cpu time 0.04: real time 0.04 EDDAV: cpu time 72.32: real time 18.33 DOS: cpu time 0.03: real time 0.01 -------------------------------------------- LOOP: cpu time 73.23: real time 18.73 eigenvalue-minimisations : 3855 total energy-change (2. order) : 0.1849117E+03 (-0.1478111E+04) number of electron 20.0000000 magnetization 2.0000000 augmentation part 20.0000000 magnetization 2.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 69.31293789 Ewald energy TEWEN = -1509.13070037 -1/2 Hartree DENC = -1213.20770494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 131.58498533 PAW double counting = 2379.29824340 -2557.18617214 entropy T*S EENTRO = -0.00515807 eigenvalues EBANDS = -572.42452749 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = 184.91169990 eV energy without entropy = 184.91685798 energy(sigma->0) = 184.91427894 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- EDDAV: cpu time 68.33: real time 17.38 DOS: cpu time 0.03: real time 0.01 -------------------------------------------- LOOP: cpu time 68.38: real time 17.39 eigenvalue-minimisations : 3595 total energy-change (2. order) :-0.1634378E+03 (-0.1612268E+03) number of electron 20.0000000 magnetization 2.0000000 augmentation part 20.0000000 magnetization 2.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 69.31293789 Ewald energy TEWEN = -1509.13070037 -1/2 Hartree DENC = -1213.20770494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 131.58498533 PAW double counting = 2379.29824340 -2557.18617214 entropy T*S EENTRO = -0.00158153 eigenvalues EBANDS = -735.86594558 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = 21.47385836 eV energy without entropy = 21.47543988 energy(sigma->0) = 21.47464912 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- EDDAV: cpu time 99.65: real time 25.36 DOS: cpu time 0.03: real time 0.01 -------------------------------------------- LOOP: cpu time 99.71: real time 25.38 eigenvalue-minimisations : 5698 total energy-change (2. order) :-0.2281979E+02 (-0.2268717E+02) number of electron 20.0000000 magnetization 2.0000000 augmentation part 20.0000000 magnetization 2.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 69.31293789 Ewald energy TEWEN = -1509.13070037 -1/2 Hartree DENC = -1213.20770494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 131.58498533 PAW double counting = 2379.29824340 -2557.18617214 entropy T*S EENTRO = -0.00231857 eigenvalues EBANDS = -758.68499572 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -1.34592883 eV energy without entropy = -1.34361026 energy(sigma->0) = -1.34476955 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- EDDAV: cpu time 61.09: real time 15.54 DOS: cpu time 0.03: real time 0.01 -------------------------------------------- LOOP: cpu time 61.14: real time 15.55 eigenvalue-minimisations : 3098 total energy-change (2. order) :-0.9146736E+00 (-0.9138919E+00) number of electron 20.0000000 magnetization 2.0000000 augmentation part 20.0000000 magnetization 2.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 69.31293789 Ewald energy TEWEN = -1509.13070037 -1/2 Hartree DENC = -1213.20770494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 131.58498533 PAW double counting = 2379.29824340 -2557.18617214 entropy T*S EENTRO = -0.00359661 eigenvalues EBANDS = -759.59839124 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.26060239 eV energy without entropy = -2.25700578 energy(sigma->0) = -2.25880409 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- EDDAV: cpu time 85.92: real time 21.82 DOS: cpu time 0.02: real time 0.01 CHARGE: cpu time 1.67: real time 1.35 MIXING: cpu time 0.00: real time 0.01 -------------------------------------------- LOOP: cpu time 87.64: real time 23.19 eigenvalue-minimisations : 4771 total energy-change (2. order) :-0.2414754E-01 (-0.2414680E-01) number of electron 19.9999955 magnetization 0.1190938 augmentation part 7.2264963 magnetization 0.0298736 Broyden mixing: rms(total) = 0.14467E+01 rms(broyden)= 0.14448E+01 rms(prec ) = 0.14787E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 69.31293789 Ewald energy TEWEN = -1509.13070037 -1/2 Hartree DENC = -1213.20770494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 131.58498533 PAW double counting = 2379.29824340 -2557.18617214 entropy T*S EENTRO = -0.00361813 eigenvalues EBANDS = -759.62251726 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.28474994 eV energy without entropy = -2.28113180 energy(sigma->0) = -2.28294087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- POTLOK: cpu time 0.31: real time 0.31 SETDIJ: cpu time 0.02: real time 0.03 EDDAV: cpu time 76.20: real time 19.40 DOS: cpu time 0.03: real time 0.01 CHARGE: cpu time 1.56: real time 1.54 MIXING: cpu time 0.00: real time 0.01 -------------------------------------------- LOOP: cpu time 78.13: real time 21.29 eigenvalue-minimisations : 4058 total energy-change (2. order) :-0.5302503E+00 (-0.4079199E-01) number of electron 19.9999956 magnetization 0.0859080 augmentation part 7.2187123 magnetization 0.0013694 Broyden mixing: rms(total) = 0.63580E+00 rms(broyden)= 0.63564E+00 rms(prec ) = 0.66254E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7023 0.7023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 69.31293789 Ewald energy TEWEN = -1509.13070037 -1/2 Hartree DENC = -1202.18647327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.95278318 PAW double counting = 2319.21089180 -2504.39821024 entropy T*S EENTRO = -0.00373291 eigenvalues EBANDS = -763.24229265 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.81500027 eV energy without entropy = -2.81126736 energy(sigma->0) = -2.81313382 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- POTLOK: cpu time 0.31: real time 0.31 SETDIJ: cpu time 0.02: real time 0.03 EDDAV: cpu time 62.69: real time 15.92 DOS: cpu time 0.02: real time 0.01 CHARGE: cpu time 1.48: real time 1.48 MIXING: cpu time 0.00: real time 0.01 -------------------------------------------- LOOP: cpu time 64.53: real time 17.76 eigenvalue-minimisations : 3154 total energy-change (2. order) :-0.1966426E+00 (-0.8598517E-02) number of electron 19.9999956 magnetization -0.0346512 augmentation part 7.2151247 magnetization -0.0415791 Broyden mixing: rms(total) = 0.15702E+00 rms(broyden)= 0.15698E+00 rms(prec ) = 0.20587E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0191 1.3486 0.6895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 69.31293789 Ewald energy TEWEN = -1509.13070037 -1/2 Hartree DENC = -1197.50304349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.68213120 PAW double counting = 2294.41987622 -2482.77349691 entropy T*S EENTRO = -0.00264297 eigenvalues EBANDS = -764.68650077 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -3.01164291 eV energy without entropy = -3.00899993 energy(sigma->0) = -3.01032142 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- POTLOK: cpu time 0.31: real time 0.31 SETDIJ: cpu time 0.02: real time 0.03 EDDAV: cpu time 64.85: real time 16.51 DOS: cpu time 0.03: real time 0.01 CHARGE: cpu time 1.68: real time 1.50 MIXING: cpu time 0.00: real time 0.01 -------------------------------------------- LOOP: cpu time 66.90: real time 18.36 eigenvalue-minimisations : 3301 total energy-change (2. order) : 0.1855366E-02 (-0.1852424E-02) number of electron 19.9999956 magnetization -0.0342307 augmentation part 7.2094654 magnetization -0.0134992 Broyden mixing: rms(total) = 0.50079E-01 rms(broyden)= 0.50065E-01 rms(prec ) = 0.60791E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1654 2.0332 0.7916 0.6715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 69.31293789 Ewald energy TEWEN = -1509.13070037 -1/2 Hartree DENC = -1188.73756106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.36487908 PAW double counting = 2249.63228800 -2443.84408744 entropy T*S EENTRO = -0.00252793 eigenvalues EBANDS = -767.27481203 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -3.00978754 eV energy without entropy = -3.00725961 energy(sigma->0) = -3.00852358 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- POTLOK: cpu time 0.31: real time 0.31 SETDIJ: cpu time 0.02: real time 0.03 EDDAV: cpu time 71.70: real time 18.22 DOS: cpu time 0.02: real time 0.01 CHARGE: cpu time 1.79: real time 1.44 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 73.86: real time 20.09 eigenvalue-minimisations : 3763 total energy-change (2. order) :-0.4654601E-02 (-0.3144485E-03) number of electron 19.9999956 magnetization -0.0029324 augmentation part 7.2060414 magnetization -0.0018037 Broyden mixing: rms(total) = 0.10751E-01 rms(broyden)= 0.10688E-01 rms(prec ) = 0.14552E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2022 2.3530 1.0716 0.6717 0.7126 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 69.31293789 Ewald energy TEWEN = -1509.13070037 -1/2 Hartree DENC = -1186.40100443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.28498359 PAW double counting = 2239.18644048 -2434.88425069 entropy T*S EENTRO = -0.00222950 eigenvalues EBANDS = -768.05041541 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -3.01444214 eV energy without entropy = -3.01221264 energy(sigma->0) = -3.01332739 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- POTLOK: cpu time 0.36: real time 0.36 SETDIJ: cpu time 0.04: real time 0.04 EDDAV: cpu time 72.88: real time 18.59 DOS: cpu time 0.03: real time 0.01 CHARGE: cpu time 1.60: real time 1.38 MIXING: cpu time 0.00: real time 0.01 -------------------------------------------- LOOP: cpu time 74.91: real time 20.38 eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.3286451E-03 (-0.6836854E-04) number of electron 19.9999956 magnetization 0.0026349 augmentation part 7.2037480 magnetization 0.0040183 Broyden mixing: rms(total) = 0.43979E-02 rms(broyden)= 0.43663E-02 rms(prec ) = 0.66205E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1525 2.3338 1.1845 0.8600 0.7065 0.6776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 69.31293789 Ewald energy TEWEN = -1509.13070037 -1/2 Hartree DENC = -1185.96497063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.27354108 PAW double counting = 2238.28152512 -2434.19255529 entropy T*S EENTRO = -0.00221911 eigenvalues EBANDS = -768.26212577 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -3.01477079 eV energy without entropy = -3.01255168 energy(sigma->0) = -3.01366123 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- POTLOK: cpu time 0.31: real time 0.31 SETDIJ: cpu time 0.03: real time 0.03 EDDAV: cpu time 68.57: real time 17.44 DOS: cpu time 0.03: real time 0.01 CHARGE: cpu time 1.81: real time 1.48 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 70.76: real time 19.28 eigenvalue-minimisations : 3546 total energy-change (2. order) :-0.1637645E-04 (-0.1486553E-04) number of electron 19.9999956 magnetization 0.0013853 augmentation part 7.2030863 magnetization 0.0003533 Broyden mixing: rms(total) = 0.21241E-02 rms(broyden)= 0.21071E-02 rms(prec ) = 0.33290E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1260 2.3051 1.3465 0.9258 0.6771 0.7195 0.7822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 69.31293789 Ewald energy TEWEN = -1509.13070037 -1/2 Hartree DENC = -1185.94941634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.27629409 PAW double counting = 2239.39111349 -2435.24169053 entropy T*S EENTRO = -0.00221765 eigenvalues EBANDS = -768.34090405 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -3.01478716 eV energy without entropy = -3.01256952 energy(sigma->0) = -3.01367834 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- POTLOK: cpu time 0.31: real time 0.31 SETDIJ: cpu time 0.03: real time 0.03 EDDAV: cpu time 53.90: real time 13.71 DOS: cpu time 0.03: real time 0.01 CHARGE: cpu time 1.96: real time 1.45 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 56.24: real time 15.51 eigenvalue-minimisations : 2557 total energy-change (2. order) :-0.1145535E-04 (-0.4690842E-05) number of electron 19.9999956 magnetization 0.0001259 augmentation part 7.2026653 magnetization 0.0002981 Broyden mixing: rms(total) = 0.13588E-02 rms(broyden)= 0.13534E-02 rms(prec ) = 0.14785E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3017 2.5647 2.5647 1.1803 0.8098 0.6878 0.6878 0.6167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 69.31293789 Ewald energy TEWEN = -1509.13070037 -1/2 Hartree DENC = -1185.87707974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.27613170 PAW double counting = 2239.95223216 -2435.79246234 entropy T*S EENTRO = -0.00221645 eigenvalues EBANDS = -768.42343778 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -3.01479862 eV energy without entropy = -3.01258217 energy(sigma->0) = -3.01369040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- POTLOK: cpu time 0.31: real time 0.31 SETDIJ: cpu time 0.02: real time 0.03 EDDAV: cpu time 47.79: real time 12.14 DOS: cpu time 0.02: real time 0.01 CHARGE: cpu time 1.56: real time 1.49 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 49.72: real time 13.99 eigenvalue-minimisations : 2137 total energy-change (2. order) :-0.1416402E-04 (-0.6007901E-06) number of electron 19.9999956 magnetization 0.0000410 augmentation part 7.2025586 magnetization 0.0000374 Broyden mixing: rms(total) = 0.14719E-03 rms(broyden)= 0.14315E-03 rms(prec ) = 0.17036E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2586 2.5928 2.5928 1.1858 0.9186 0.7931 0.6846 0.6846 0.6167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 69.31293789 Ewald energy TEWEN = -1509.13070037 -1/2 Hartree DENC = -1185.85026630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.27581988 PAW double counting = 2240.06858047 -2435.90933751 entropy T*S EENTRO = -0.00221611 eigenvalues EBANDS = -768.44942704 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -3.01481278 eV energy without entropy = -3.01259668 energy(sigma->0) = -3.01370473 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- POTLOK: cpu time 0.31: real time 0.31 SETDIJ: cpu time 0.02: real time 0.03 EDDAV: cpu time 39.90: real time 10.16 DOS: cpu time 0.03: real time 0.01 -------------------------------------------- LOOP: cpu time 40.27: real time 10.51 eigenvalue-minimisations : 1612 total energy-change (2. order) : 0.1393331E-05 (-0.7584117E-07) number of electron 19.9999956 magnetization 0.0000410 augmentation part 7.2025586 magnetization 0.0000374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 69.31293789 Ewald energy TEWEN = -1509.13070037 -1/2 Hartree DENC = -1185.84361987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.27558271 PAW double counting = 2240.03693250 -2435.88061035 entropy T*S EENTRO = -0.00221610 eigenvalues EBANDS = -768.45291410 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -3.01481139 eV energy without entropy = -3.01259529 energy(sigma->0) = -3.01370334 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7298 (the norm of the test charge is 1.0000) 1 -46.9727 2 -46.9727 E-fermi : 3.0037 XC(G=0): -9.0603 alpha+bet : -7.8371 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -72.9528 1.00000 2 -72.9501 1.00000 3 -39.7512 1.00000 4 -39.7070 1.00000 5 -39.7070 1.00000 6 -39.7041 1.00000 7 -39.7000 1.00000 8 -39.7000 1.00000 9 -4.4356 1.00000 10 1.0580 1.00000 11 1.6642 1.00000 12 14.3772 0.00000 13 14.3773 0.00000 14 14.6901 0.00000 15 14.6901 0.00000 k-point 2 : 0.1250 0.0000 0.0000 band No. band energies occupation 1 -72.9515 1.00000 2 -72.9442 1.00000 3 -39.7486 1.00000 4 -39.7107 1.00000 5 -39.7078 1.00000 6 -39.7055 1.00000 7 -39.7045 1.00000 8 -39.7007 1.00000 9 -4.1073 1.00000 10 1.3527 1.00000 11 1.9795 1.00000 12 10.7125 0.00000 13 12.6663 0.00000 14 13.3617 0.00000 15 15.6099 0.00000 k-point 3 : 0.2500 0.0000 0.0000 band No. band energies occupation 1 -72.9482 1.00000 2 -72.9429 1.00000 3 -39.7422 1.00000 4 -39.7230 1.00000 5 -39.7164 1.00000 6 -39.7114 1.00000 7 -39.7081 1.00000 8 -39.7025 1.00000 9 -3.1314 1.00000 10 2.2390 1.00000 11 2.8725 0.96819 12 6.9599 0.00000 13 11.2554 0.00000 14 11.3322 0.00000 15 11.8059 0.00000 k-point 4 : 0.3750 0.0000 0.0000 band No. band energies occupation 1 -72.9459 1.00000 2 -72.9416 1.00000 3 -39.7351 1.00000 4 -39.7346 1.00000 5 -39.7281 1.00000 6 -39.7149 1.00000 7 -39.7127 1.00000 8 -39.7047 1.00000 9 -1.5336 1.00000 10 3.1606 0.01326 11 3.7220 0.00000 12 4.8786 0.00000 13 8.5150 0.00000 14 8.9502 0.00000 15 10.5331 0.00000 k-point 5 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -72.9487 1.00000 2 -72.9417 1.00000 3 -39.7408 1.00000 4 -39.7329 1.00000 5 -39.7307 1.00000 6 -39.7164 1.00000 7 -39.7161 1.00000 8 -39.7059 1.00000 9 0.5967 1.00000 10 0.6913 1.00000 11 5.6902 0.00000 12 5.9390 0.00000 13 6.4507 0.00000 14 6.8302 0.00000 15 10.2673 0.00000 k-point 6 : 0.1250 0.1250 0.0000 band No. band energies occupation 1 -72.9488 1.00000 2 -72.9414 1.00000 3 -39.7438 1.00000 4 -39.7179 1.00000 5 -39.7148 1.00000 6 -39.7085 1.00000 7 -39.7070 1.00000 8 -39.7031 1.00000 9 -3.4552 1.00000 10 1.9433 1.00000 11 2.5876 1.00000 12 8.7206 0.00000 13 9.2621 0.00000 14 13.5724 0.00000 15 14.1390 0.00000 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=-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 69.31294 69.31294 69.31294 Ewald -504.51834 -504.51833 -500.09509 0.00000 0.00000 0.00000 Hartree 394.48492 394.48492 396.87766 0.00000 0.00000 0.00000 E(xc) -138.47899 -138.47906 -138.48304 -0.00006 0.00000 0.00000 Local 42.52213 42.52215 36.12131 0.00003 0.00000 0.00000 n-local -341.57290 -342.84032 -342.21375 3.14884 -0.41572 -0.66281 augment 40.51726 40.51716 40.45928 -0.00008 0.00000 0.00000 Kinetic 440.23068 436.46476 438.00245 6.71835 -1.39635 -1.97943 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -0.01905 -0.01905 -0.01824 0.00000 0.00000 0.00000 in kB -0.72915 -0.72915 -0.69816 0.00000 0.00000 0.00000 external pressure = -0.72 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 41.86 direct lattice vectors reciprocal lattice vectors 3.098853810 0.000000000 0.000000000 0.322699960 0.186310909 0.000000000 -1.549426905 2.683686122 0.000000000 0.000000000 0.372621817 0.000000000 0.000000000 0.000000000 5.033193254 0.000000000 0.000000000 0.198681026 length of vectors 3.098853810 3.098853810 5.033193254 0.372621817 0.372621817 0.198681026 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.482E-05 -.146E-03 0.115E-10 -.182E-05 -.221E-05 -.173E-13 -.130E-16 -.520E-17 -.954E-17 0.138E-07 0.507E-07 -.309E-12 0.245E-03 0.146E-03 -.215E-10 0.182E-05 0.221E-05 0.173E-13 -.520E-17 0.121E-16 -.434E-17 -.941E-07 -.507E-07 0.897E-13 ----------------------------------------------------------------------------------------------- 0.250E-03 -.215E-10 -.100E-10 0.552E-14 0.105E-13 0.000E+00 -.182E-16 0.694E-17 -.139E-16 -.803E-07 -.181E-11 -.220E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 1.78912 1.25830 0.000000 0.000000 0.000000 1.54943 0.89456 3.77489 0.000000 0.000000 0.000000 ----------------------------------------------------------------------------------- total drift: 0.000250 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3.014811 eV energy without entropy= -3.012595 energy(sigma->0) = -3.013703 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.53: real time 0.40 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- reached required accuracy - stopping structural energy minimisation writing wavefunctions LOOP+: cpu time 1041.41: real time 278.57 4ORBIT: cpu time 0.00: real time 0.00 total amount of memory used by VASP on root node 72904. kBytes ======================================================================== base : 30000. kBytes nonlr-proj: 619. kBytes fftplans : 4448. kBytes grid : 10949. kBytes one-center: 32. kBytes wavefun : 26856. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 1048.874 User time (sec): 997.826 System time (sec): 51.047 Elapsed time (sec): 281.259 Maximum memory used (kb): 116408. Average memory used (kb): 0. Minor page faults: 7071975 Major page faults: 0 Voluntary context switches: 5667