vasp.5.2.12 11Nov11 complex executed on LinuxIFC date 2012.10.15 16:38:23 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 = 3.0986098290 C/A-ratio = 1.6222528985 Lattice vectors: A1 = ( 3.0986098291, 0.0000000000, 0.0000000000) A2 = ( -1.5493049145, 2.6834748283, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 5.0267287764) 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 3366 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.031250 0.000000 0.000000 6.000000 0.062500 0.000000 0.000000 6.000000 0.093750 0.000000 0.000000 6.000000 0.125000 0.000000 0.000000 6.000000 0.156250 0.000000 0.000000 6.000000 0.187500 0.000000 0.000000 6.000000 0.218750 0.000000 0.000000 6.000000 0.250000 0.000000 0.000000 6.000000 0.281250 0.000000 0.000000 6.000000 0.312500 0.000000 0.000000 6.000000 0.343750 0.000000 0.000000 6.000000 0.375000 0.000000 0.000000 6.000000 0.406250 0.000000 0.000000 6.000000 0.437500 0.000000 0.000000 6.000000 0.468750 0.000000 0.000000 6.000000 0.500000 0.000000 0.000000 3.000000 0.031250 0.031250 0.000000 6.000000 0.062500 0.031250 0.000000 12.000000 0.093750 0.031250 0.000000 12.000000 0.125000 0.031250 0.000000 12.000000 0.156250 0.031250 0.000000 12.000000 0.187500 0.031250 0.000000 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0.139744 0.099468 12.000000 0.110937 0.145567 0.099468 12.000000 0.121022 0.151390 0.099468 12.000000 0.080681 0.139744 0.099468 6.000000 0.090767 0.145567 0.099468 12.000000 0.100852 0.151390 0.099468 12.000000 0.110937 0.157212 0.099468 12.000000 0.121022 0.163035 0.099468 6.000000 0.090767 0.157212 0.099468 6.000000 0.100852 0.163035 0.099468 12.000000 0.110937 0.168858 0.099468 12.000000 0.100852 0.174680 0.099468 6.000000 0.110937 0.180503 0.099468 6.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 3366 k-points in BZ NKDIM = 3366 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 = 2482 max aug-charges IRDMAX= 5156 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, 13.23 a.u. NGXF,Y,Z is equivalent to a cutoff of 22.53, 22.53, 23.15 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 9.16*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. = 20.90 141.03 Fermi-wavevector in a.u.,A,eV,Ry = 1.280466 2.419731 22.308035 1.639594 Thomas-Fermi vector in A = 2.412893 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 : 41.80 direct lattice vectors reciprocal lattice vectors 3.098609829 0.000000000 0.000000000 0.322725369 0.186325579 0.000000000 -1.549304915 2.683474828 0.000000000 0.000000000 0.372651157 0.000000000 0.000000000 0.000000000 5.026728776 0.000000000 0.000000000 0.198936534 length of vectors 3.098609829 3.098609829 5.026728776 0.372651157 0.372651157 0.198936534 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.000 0.01008517 0.00582267 0.00000000 0.000 0.02017034 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k-point ** : 0.12500.06250.4687 plane waves: 1069 k-point ** : 0.15620.06250.4687 plane waves: 1072 k-point ** : 0.18750.06250.4687 plane waves: 1071 k-point ** : 0.21870.06250.4687 plane waves: 1065 k-point ** : 0.25000.06250.4687 plane waves: 1064 k-point ** : 0.28120.06250.4687 plane waves: 1061 k-point ** : 0.31250.06250.4687 plane waves: 1063 k-point ** : 0.34370.06250.4687 plane waves: 1063 k-point ** : 0.37500.06250.4687 plane waves: 1060 k-point ** : 0.40620.06250.4687 plane waves: 1060 k-point ** : 0.43750.06250.4687 plane waves: 1060 k-point ** : 0.46870.06250.4687 plane waves: 1062 k-point ** : 0.09380.09370.4687 plane waves: 1068 k-point ** : 0.12500.09370.4687 plane waves: 1070 k-point ** : 0.15620.09370.4687 plane waves: 1071 k-point ** : 0.18750.09370.4687 plane waves: 1073 k-point ** : 0.21870.09370.4687 plane waves: 1067 k-point ** : 0.25000.09370.4687 plane waves: 1059 k-point ** : 0.28120.09370.4687 plane waves: 1064 k-point ** : 0.31250.09370.4687 plane waves: 1062 k-point ** : 0.34370.09370.4687 plane waves: 1059 k-point ** : 0.37500.09370.4687 plane waves: 1065 k-point ** : 0.40620.09370.4687 plane waves: 1062 k-point ** : 0.43750.09370.4687 plane waves: 1062 k-point ** : 0.12500.12500.4687 plane waves: 1072 k-point ** : 0.15620.12500.4687 plane waves: 1075 k-point ** : 0.18750.12500.4687 plane waves: 1072 k-point ** : 0.21870.12500.4687 plane waves: 1067 k-point ** : 0.25000.12500.4687 plane waves: 1064 k-point ** : 0.28120.12500.4687 plane waves: 1056 k-point ** : 0.31250.12500.4687 plane waves: 1056 k-point ** : 0.34370.12500.4687 plane waves: 1057 k-point ** : 0.37500.12500.4687 plane waves: 1060 k-point ** : 0.40620.12500.4687 plane waves: 1062 k-point ** : 0.43750.12500.4687 plane waves: 1064 k-point ** : 0.15620.15620.4687 plane waves: 1072 k-point ** : 0.18750.15620.4687 plane waves: 1068 k-point ** : 0.21870.15620.4687 plane waves: 1063 k-point ** : 0.25000.15620.4687 plane waves: 1055 k-point ** : 0.28120.15620.4687 plane waves: 1052 k-point ** : 0.31250.15620.4687 plane waves: 1057 k-point ** : 0.34370.15620.4687 plane waves: 1058 k-point ** : 0.37500.15620.4687 plane waves: 1063 k-point ** : 0.40620.15620.4687 plane waves: 1059 k-point ** : 0.18750.18750.4687 plane waves: 1058 k-point ** : 0.21870.18750.4687 plane waves: 1060 k-point ** : 0.25000.18750.4687 plane waves: 1058 k-point ** : 0.28120.18750.4687 plane waves: 1057 k-point ** : 0.31250.18750.4687 plane waves: 1061 k-point ** : 0.34370.18750.4687 plane waves: 1057 k-point ** : 0.37500.18750.4687 plane waves: 1055 k-point ** : 0.40620.18750.4687 plane waves: 1064 k-point ** : 0.21870.21870.4687 plane waves: 1060 k-point ** : 0.25000.21870.4687 plane waves: 1054 k-point ** : 0.28120.21870.4687 plane waves: 1056 k-point ** : 0.31250.21870.4687 plane waves: 1057 k-point ** : 0.34370.21870.4687 plane waves: 1056 k-point ** : 0.37500.21870.4687 plane waves: 1057 k-point ** : 0.25000.25000.4687 plane waves: 1056 k-point ** : 0.28120.25000.4687 plane waves: 1057 k-point ** : 0.31250.25000.4687 plane waves: 1057 k-point ** : 0.34370.25000.4687 plane waves: 1054 k-point ** : 0.37500.25000.4687 plane waves: 1053 k-point ** : 0.28120.28120.4687 plane waves: 1059 k-point ** : 0.31250.28120.4687 plane waves: 1056 k-point ** : 0.34370.28120.4687 plane waves: 1049 k-point ** : 0.31250.31250.4687 plane waves: 1050 k-point ** : 0.34370.31250.4687 plane waves: 1050 k-point ** : 0.00000.00000.4844 plane waves: 1050 k-point ** : 0.03120.00000.4844 plane waves: 1054 k-point ** : 0.06250.00000.4844 plane waves: 1056 k-point ** : 0.09380.00000.4844 plane waves: 1060 k-point ** : 0.12500.00000.4844 plane waves: 1068 k-point ** : 0.15620.00000.4844 plane waves: 1069 k-point ** : 0.18750.00000.4844 plane waves: 1070 k-point ** : 0.21870.00000.4844 plane waves: 1068 k-point ** : 0.25000.00000.4844 plane waves: 1068 k-point ** : 0.28120.00000.4844 plane waves: 1066 k-point ** : 0.31250.00000.4844 plane waves: 1062 k-point ** : 0.34370.00000.4844 plane waves: 1062 k-point ** : 0.37500.00000.4844 plane waves: 1064 k-point ** : 0.40620.00000.4844 plane waves: 1064 k-point ** : 0.43750.00000.4844 plane waves: 1064 k-point ** : 0.46870.00000.4844 plane waves: 1060 k-point ** : 0.50000.00000.4844 plane waves: 1068 k-point ** : 0.03120.03120.4844 plane waves: 1056 k-point ** : 0.06250.03120.4844 plane waves: 1061 k-point ** : 0.09380.03120.4844 plane waves: 1067 k-point ** : 0.12500.03120.4844 plane waves: 1071 k-point ** : 0.15620.03120.4844 plane waves: 1069 k-point ** : 0.18750.03120.4844 plane waves: 1071 k-point ** : 0.21870.03120.4844 plane waves: 1067 k-point ** : 0.25000.03120.4844 plane waves: 1063 k-point ** : 0.28120.03120.4844 plane waves: 1067 k-point ** : 0.31250.03120.4844 plane waves: 1066 k-point ** : 0.34370.03120.4844 plane waves: 1067 k-point ** : 0.37500.03120.4844 plane waves: 1062 k-point ** : 0.40620.03120.4844 plane waves: 1059 k-point ** : 0.43750.03120.4844 plane waves: 1061 k-point ** : 0.46870.03120.4844 plane waves: 1062 k-point ** : 0.06250.06250.4844 plane waves: 1071 k-point ** : 0.09380.06250.4844 plane waves: 1069 k-point ** : 0.12500.06250.4844 plane waves: 1070 k-point ** : 0.15620.06250.4844 plane waves: 1073 k-point ** : 0.18750.06250.4844 plane waves: 1071 k-point ** : 0.21870.06250.4844 plane waves: 1064 k-point ** : 0.25000.06250.4844 plane waves: 1063 k-point ** : 0.28120.06250.4844 plane waves: 1062 k-point ** : 0.31250.06250.4844 plane waves: 1065 k-point ** : 0.34370.06250.4844 plane waves: 1064 k-point ** : 0.37500.06250.4844 plane waves: 1060 k-point ** : 0.40620.06250.4844 plane waves: 1062 k-point ** : 0.43750.06250.4844 plane waves: 1060 k-point ** : 0.46870.06250.4844 plane waves: 1058 k-point ** : 0.09380.09370.4844 plane waves: 1066 k-point ** : 0.12500.09370.4844 plane waves: 1065 k-point ** : 0.15620.09370.4844 plane waves: 1074 k-point ** : 0.18750.09370.4844 plane waves: 1073 k-point ** : 0.21870.09370.4844 plane waves: 1068 k-point ** : 0.25000.09370.4844 plane waves: 1063 k-point ** : 0.28120.09370.4844 plane waves: 1064 k-point ** : 0.31250.09370.4844 plane waves: 1063 k-point ** : 0.34370.09370.4844 plane waves: 1059 k-point ** : 0.37500.09370.4844 plane waves: 1064 k-point ** : 0.40620.09370.4844 plane waves: 1062 k-point ** : 0.43750.09370.4844 plane waves: 1064 k-point ** : 0.12500.12500.4844 plane waves: 1074 k-point ** : 0.15620.12500.4844 plane waves: 1075 k-point ** : 0.18750.12500.4844 plane waves: 1073 k-point ** : 0.21870.12500.4844 plane waves: 1066 k-point ** : 0.25000.12500.4844 plane waves: 1064 k-point ** : 0.28120.12500.4844 plane waves: 1053 k-point ** : 0.31250.12500.4844 plane waves: 1055 k-point ** : 0.34370.12500.4844 plane waves: 1057 k-point ** : 0.37500.12500.4844 plane waves: 1061 k-point ** : 0.40620.12500.4844 plane waves: 1061 k-point ** : 0.43750.12500.4844 plane waves: 1062 k-point ** : 0.15620.15620.4844 plane waves: 1068 k-point ** : 0.18750.15620.4844 plane waves: 1068 k-point ** : 0.21870.15620.4844 plane waves: 1061 k-point ** : 0.25000.15620.4844 plane waves: 1056 k-point ** : 0.28120.15620.4844 plane waves: 1051 k-point ** : 0.31250.15620.4844 plane waves: 1057 k-point ** : 0.34370.15620.4844 plane waves: 1059 k-point ** : 0.37500.15620.4844 plane waves: 1061 k-point ** : 0.40620.15620.4844 plane waves: 1060 k-point ** : 0.18750.18750.4844 plane waves: 1058 k-point ** : 0.21870.18750.4844 plane waves: 1061 k-point ** : 0.25000.18750.4844 plane waves: 1058 k-point ** : 0.28120.18750.4844 plane waves: 1057 k-point ** : 0.31250.18750.4844 plane waves: 1059 k-point ** : 0.34370.18750.4844 plane waves: 1058 k-point ** : 0.37500.18750.4844 plane waves: 1053 k-point ** : 0.40620.18750.4844 plane waves: 1062 k-point ** : 0.21870.21870.4844 plane waves: 1060 k-point ** : 0.25000.21870.4844 plane waves: 1055 k-point ** : 0.28120.21870.4844 plane waves: 1056 k-point ** : 0.31250.21870.4844 plane waves: 1056 k-point ** : 0.34370.21870.4844 plane waves: 1052 k-point ** : 0.37500.21870.4844 plane waves: 1059 k-point ** : 0.25000.25000.4844 plane waves: 1056 k-point ** : 0.28120.25000.4844 plane waves: 1058 k-point ** : 0.31250.25000.4844 plane waves: 1057 k-point ** : 0.34370.25000.4844 plane waves: 1055 k-point ** : 0.37500.25000.4844 plane waves: 1053 k-point ** : 0.28120.28120.4844 plane waves: 1061 k-point ** : 0.31250.28120.4844 plane waves: 1055 k-point ** : 0.34370.28120.4844 plane waves: 1049 k-point ** : 0.31250.31250.4844 plane waves: 1050 k-point ** : 0.34370.31250.4844 plane waves: 1048 k-point ** : 0.00000.00000.5000 plane waves: 1050 k-point ** : 0.03120.00000.5000 plane waves: 1054 k-point ** : 0.06250.00000.5000 plane waves: 1058 k-point ** : 0.09380.00000.5000 plane waves: 1064 k-point ** : 0.12500.00000.5000 plane waves: 1070 k-point ** : 0.15620.00000.5000 plane waves: 1066 k-point ** : 0.18750.00000.5000 plane waves: 1066 k-point ** : 0.21870.00000.5000 plane waves: 1064 k-point ** : 0.25000.00000.5000 plane waves: 1068 k-point ** : 0.28120.00000.5000 plane waves: 1066 k-point ** : 0.31250.00000.5000 plane waves: 1064 k-point ** : 0.34370.00000.5000 plane waves: 1064 k-point ** : 0.37500.00000.5000 plane waves: 1064 k-point ** : 0.40620.00000.5000 plane waves: 1060 k-point ** : 0.43750.00000.5000 plane waves: 1068 k-point ** : 0.46870.00000.5000 plane waves: 1062 k-point ** : 0.50000.00000.5000 plane waves: 1068 k-point ** : 0.03120.03120.5000 plane waves: 1056 k-point ** : 0.06250.03120.5000 plane waves: 1062 k-point ** : 0.09380.03120.5000 plane waves: 1066 k-point ** : 0.12500.03120.5000 plane waves: 1070 k-point ** : 0.15620.03120.5000 plane waves: 1072 k-point ** : 0.18750.03120.5000 plane waves: 1072 k-point ** : 0.21870.03120.5000 plane waves: 1070 k-point ** : 0.25000.03120.5000 plane waves: 1064 k-point ** : 0.28120.03120.5000 plane waves: 1066 k-point ** : 0.31250.03120.5000 plane waves: 1062 k-point ** : 0.34370.03120.5000 plane waves: 1066 k-point ** : 0.37500.03120.5000 plane waves: 1064 k-point ** : 0.40620.03120.5000 plane waves: 1060 k-point ** : 0.43750.03120.5000 plane waves: 1058 k-point ** : 0.46870.03120.5000 plane waves: 1062 k-point ** : 0.06250.06250.5000 plane waves: 1070 k-point ** : 0.09380.06250.5000 plane waves: 1070 k-point ** : 0.12500.06250.5000 plane waves: 1068 k-point ** : 0.15620.06250.5000 plane waves: 1074 k-point ** : 0.18750.06250.5000 plane waves: 1070 k-point ** : 0.21870.06250.5000 plane waves: 1064 k-point ** : 0.25000.06250.5000 plane waves: 1062 k-point ** : 0.28120.06250.5000 plane waves: 1064 k-point ** : 0.31250.06250.5000 plane waves: 1066 k-point ** : 0.34370.06250.5000 plane waves: 1066 k-point ** : 0.37500.06250.5000 plane waves: 1060 k-point ** : 0.40620.06250.5000 plane waves: 1058 k-point ** : 0.43750.06250.5000 plane waves: 1060 k-point ** : 0.46870.06250.5000 plane waves: 1060 k-point ** : 0.09380.09370.5000 plane waves: 1070 k-point ** : 0.12500.09370.5000 plane waves: 1064 k-point ** : 0.15620.09370.5000 plane waves: 1074 k-point ** : 0.18750.09370.5000 plane waves: 1074 k-point ** : 0.21870.09370.5000 plane waves: 1068 k-point ** : 0.25000.09370.5000 plane waves: 1062 k-point ** : 0.28120.09370.5000 plane waves: 1066 k-point ** : 0.31250.09370.5000 plane waves: 1062 k-point ** : 0.34370.09370.5000 plane waves: 1058 k-point ** : 0.37500.09370.5000 plane waves: 1064 k-point ** : 0.40620.09370.5000 plane waves: 1062 k-point ** : 0.43750.09370.5000 plane waves: 1064 k-point ** : 0.12500.12500.5000 plane waves: 1070 k-point ** : 0.15620.12500.5000 plane waves: 1078 k-point ** : 0.18750.12500.5000 plane waves: 1074 k-point ** : 0.21870.12500.5000 plane waves: 1066 k-point ** : 0.25000.12500.5000 plane waves: 1064 k-point ** : 0.28120.12500.5000 plane waves: 1052 k-point ** : 0.31250.12500.5000 plane waves: 1056 k-point ** : 0.34370.12500.5000 plane waves: 1058 k-point ** : 0.37500.12500.5000 plane waves: 1060 k-point ** : 0.40620.12500.5000 plane waves: 1062 k-point ** : 0.43750.12500.5000 plane waves: 1062 k-point ** : 0.15620.15620.5000 plane waves: 1070 k-point ** : 0.18750.15620.5000 plane waves: 1068 k-point ** : 0.21870.15620.5000 plane waves: 1062 k-point ** : 0.25000.15620.5000 plane waves: 1054 k-point ** : 0.28120.15620.5000 plane waves: 1052 k-point ** : 0.31250.15620.5000 plane waves: 1056 k-point ** : 0.34370.15620.5000 plane waves: 1058 k-point ** : 0.37500.15620.5000 plane waves: 1058 k-point ** : 0.40620.15620.5000 plane waves: 1060 k-point ** : 0.18750.18750.5000 plane waves: 1056 k-point ** : 0.21870.18750.5000 plane waves: 1062 k-point ** : 0.25000.18750.5000 plane waves: 1058 k-point ** : 0.28120.18750.5000 plane waves: 1058 k-point ** : 0.31250.18750.5000 plane waves: 1058 k-point ** : 0.34370.18750.5000 plane waves: 1062 k-point ** : 0.37500.18750.5000 plane waves: 1054 k-point ** : 0.40620.18750.5000 plane waves: 1062 k-point ** : 0.21870.21870.5000 plane waves: 1058 k-point ** : 0.25000.21870.5000 plane waves: 1054 k-point ** : 0.28120.21870.5000 plane waves: 1058 k-point ** : 0.31250.21870.5000 plane waves: 1058 k-point ** : 0.34370.21870.5000 plane waves: 1052 k-point ** : 0.37500.21870.5000 plane waves: 1060 k-point ** : 0.25000.25000.5000 plane waves: 1054 k-point ** : 0.28120.25000.5000 plane waves: 1058 k-point ** : 0.31250.25000.5000 plane waves: 1056 k-point ** : 0.34370.25000.5000 plane waves: 1054 k-point ** : 0.37500.25000.5000 plane waves: 1050 k-point ** : 0.28120.28120.5000 plane waves: 1060 k-point ** : 0.31250.28120.5000 plane waves: 1056 k-point ** : 0.34370.28120.5000 plane waves: 1048 k-point ** : 0.31250.31250.5000 plane waves: 1050 k-point ** : 0.34370.31250.5000 plane waves: 1046 maximum and minimum number of plane-waves per node : 1093 1044 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 1853993. kBytes ======================================================================== base : 30000. kBytes nonlr-proj: 619. kBytes fftplans : 4448. kBytes grid : 10949. kBytes one-center: 32. kBytes wavefun : 1807945. 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= 0.511 Maximum number of real-space cells 3x 3x 2 Maximum number of reciprocal cells 3x 3x 4 FEWALD: cpu time 0.00: real time 0.00 ----------------------------------------- Iteration 1( 1) --------------------------------------- POTLOK: cpu time 0.50: real time 0.31 SETDIJ: cpu time 0.02: real time 0.02 EDDAV: cpu time 4627.53: real time 1173.58 DOS: cpu time 0.83: real time 0.48 -------------------------------------------- LOOP: cpu time 4628.91: real time 1174.39 eigenvalue-minimisations :259289 total energy-change (2. order) : 0.1850886E+03 (-0.1482965E+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 = 69.41300547 Ewald energy TEWEN = -1509.85273744 -1/2 Hartree DENC = -1212.75354522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 131.58949921 PAW double counting = 2379.29824340 -2557.18617214 entropy T*S EENTRO = -0.00286763 eigenvalues EBANDS = -572.08660249 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = 185.08861946 eV energy without entropy = 185.09148709 energy(sigma->0) = 185.09005327 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- EDDAV: cpu time 4422.98: real time 1122.04 DOS: cpu time 0.93: real time 0.48 -------------------------------------------- LOOP: cpu time 4423.91: real time 1122.53 eigenvalue-minimisations :243925 total energy-change (2. order) :-0.1635968E+03 (-0.1613223E+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 = 69.41300547 Ewald energy TEWEN = -1509.85273744 -1/2 Hartree DENC = -1212.75354522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 131.58949921 PAW double counting = 2379.29824340 -2557.18617214 entropy T*S EENTRO = -0.00159627 eigenvalues EBANDS = -735.68464024 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = 21.49185307 eV energy without entropy = 21.49344934 energy(sigma->0) = 21.49265120 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- EDDAV: cpu time 6385.33: real time 1618.86 DOS: cpu time 0.83: real time 0.49 -------------------------------------------- LOOP: cpu time 6386.16: real time 1619.36 eigenvalue-minimisations :380598 total energy-change (2. order) :-0.2278122E+02 (-0.2264002E+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 = 69.41300547 Ewald energy TEWEN = -1509.85273744 -1/2 Hartree DENC = -1212.75354522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 131.58949921 PAW double counting = 2379.29824340 -2557.18617214 entropy T*S EENTRO = -0.00350310 eigenvalues EBANDS = -758.46395798 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -1.28937151 eV energy without entropy = -1.28586841 energy(sigma->0) = -1.28761996 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- EDDAV: cpu time 4011.65: real time 1017.11 DOS: cpu time 0.56: real time 0.49 -------------------------------------------- LOOP: cpu time 4012.21: real time 1017.61 eigenvalue-minimisations :213336 total energy-change (2. order) :-0.9495753E+00 (-0.9482573E+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 = 69.41300547 Ewald energy TEWEN = -1509.85273744 -1/2 Hartree DENC = -1212.75354522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 131.58949921 PAW double counting = 2379.29824340 -2557.18617214 entropy T*S EENTRO = -0.00366474 eigenvalues EBANDS = -759.41337161 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.23894677 eV energy without entropy = -2.23528203 energy(sigma->0) = -2.23711440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- EDDAV: cpu time 5542.80: real time 1405.85 DOS: cpu time 0.82: real time 0.46 CHARGE: cpu time 67.84: real time 67.84 MIXING: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 5611.47: real time 1474.17 eigenvalue-minimisations :322848 total energy-change (2. order) :-0.2582215E-01 (-0.2581913E-01) number of electron 19.9999953 magnetization 0.1907664 augmentation part 7.2239790 magnetization 0.0213206 Broyden mixing: rms(total) = 0.14412E+01 rms(broyden)= 0.14393E+01 rms(prec ) = 0.14732E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 69.41300547 Ewald energy TEWEN = -1509.85273744 -1/2 Hartree DENC = -1212.75354522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 131.58949921 PAW double counting = 2379.29824340 -2557.18617214 entropy T*S EENTRO = -0.00366551 eigenvalues EBANDS = -759.43919298 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.26476891 eV energy without entropy = -2.26110340 energy(sigma->0) = -2.26293616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- POTLOK: cpu time 0.30: real time 0.31 SETDIJ: cpu time 0.03: real time 0.03 EDDAV: cpu time 4906.03: real time 1244.67 DOS: cpu time 0.62: real time 0.48 CHARGE: cpu time 67.76: real time 67.75 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 4974.75: real time 1313.24 eigenvalue-minimisations :277086 total energy-change (2. order) :-0.5196990E+00 (-0.4072030E-01) number of electron 19.9999953 magnetization 0.1760413 augmentation part 7.2156414 magnetization -0.0126679 Broyden mixing: rms(total) = 0.63437E+00 rms(broyden)= 0.63422E+00 rms(prec ) = 0.66094E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7017 0.7017 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 69.41300547 Ewald energy TEWEN = -1509.85273744 -1/2 Hartree DENC = -1201.75627043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.96683153 PAW double counting = 2319.50901381 -2504.66595311 entropy T*S EENTRO = -0.00359966 eigenvalues EBANDS = -763.06455440 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.78446792 eV energy without entropy = -2.78086826 energy(sigma->0) = -2.78266809 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- POTLOK: cpu time 0.31: real time 0.31 SETDIJ: cpu time 0.02: real time 0.03 EDDAV: cpu time 3975.60: real time 1008.21 DOS: cpu time 0.59: real time 0.49 CHARGE: cpu time 67.76: real time 67.75 MIXING: cpu time 0.00: real time 0.01 -------------------------------------------- LOOP: cpu time 4044.28: real time 1076.80 eigenvalue-minimisations :211999 total energy-change (2. order) :-0.1967507E+00 (-0.8641310E-02) number of electron 19.9999953 magnetization -0.0308847 augmentation part 7.2137683 magnetization -0.0846108 Broyden mixing: rms(total) = 0.15866E+00 rms(broyden)= 0.15861E+00 rms(prec ) = 0.20731E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0344 1.3814 0.6875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 69.41300547 Ewald energy TEWEN = -1509.85273744 -1/2 Hartree DENC = -1197.10023122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.69043675 PAW double counting = 2294.90148189 -2483.20655464 entropy T*S EENTRO = -0.00397370 eigenvalues EBANDS = -764.49244206 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.98121864 eV energy without entropy = -2.97724494 energy(sigma->0) = -2.97923179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- POTLOK: cpu time 0.30: real time 0.31 SETDIJ: cpu time 0.02: real time 0.03 EDDAV: cpu time 4045.54: real time 1025.92 DOS: cpu time 0.77: real time 0.49 CHARGE: cpu time 67.77: real time 67.77 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 4114.43: real time 1094.53 eigenvalue-minimisations :216820 total energy-change (2. order) :-0.1008151E-02 (-0.2313918E-02) number of electron 19.9999953 magnetization -0.0603231 augmentation part 7.2084532 magnetization -0.0215831 Broyden mixing: rms(total) = 0.51197E-01 rms(broyden)= 0.51185E-01 rms(prec ) = 0.60183E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1726 2.0949 0.7597 0.6631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 69.41300547 Ewald energy TEWEN = -1509.85273744 -1/2 Hartree DENC = -1188.03734273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.36078032 PAW double counting = 2248.60986123 -2442.97243297 entropy T*S EENTRO = -0.00407113 eigenvalues EBANDS = -767.16908585 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.98222679 eV energy without entropy = -2.97815566 energy(sigma->0) = -2.98019122 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- POTLOK: cpu time 0.30: real time 0.31 SETDIJ: cpu time 0.03: real time 0.03 EDDAV: cpu time 4551.22: real time 1154.13 DOS: cpu time 0.91: real time 0.45 CHARGE: cpu time 67.77: real time 67.76 MIXING: cpu time 0.00: real time 0.01 -------------------------------------------- LOOP: cpu time 4620.24: real time 1222.70 eigenvalue-minimisations :252850 total energy-change (2. order) :-0.5457978E-02 (-0.2855994E-03) number of electron 19.9999953 magnetization -0.0125099 augmentation part 7.2049150 magnetization 0.0018551 Broyden mixing: rms(total) = 0.10651E-01 rms(broyden)= 0.10593E-01 rms(prec ) = 0.14288E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2012 2.3253 1.0920 0.6771 0.7102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 69.41300547 Ewald energy TEWEN = -1509.85273744 -1/2 Hartree DENC = -1185.92037979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.28847171 PAW double counting = 2239.21581507 -2434.91960472 entropy T*S EENTRO = -0.00409526 eigenvalues EBANDS = -767.87795611 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.98768477 eV energy without entropy = -2.98358951 energy(sigma->0) = -2.98563714 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- POTLOK: cpu time 0.30: real time 0.31 SETDIJ: cpu time 0.03: real time 0.03 EDDAV: cpu time 4470.84: real time 1134.38 DOS: cpu time 0.58: real time 0.47 CHARGE: cpu time 67.76: real time 67.76 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 4539.53: real time 1202.95 eigenvalue-minimisations :248293 total energy-change (2. order) :-0.4618136E-03 (-0.9510547E-04) number of electron 19.9999953 magnetization 0.0058455 augmentation part 7.2029855 magnetization 0.0099670 Broyden mixing: rms(total) = 0.42418E-02 rms(broyden)= 0.42177E-02 rms(prec ) = 0.63666E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1904 2.3247 1.3899 0.8486 0.7060 0.6827 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 69.41300547 Ewald energy TEWEN = -1509.85273744 -1/2 Hartree DENC = -1185.54138709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.27933567 PAW double counting = 2238.74366279 -2434.61417430 entropy T*S EENTRO = -0.00410172 eigenvalues EBANDS = -768.08154627 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.98814658 eV energy without entropy = -2.98404486 energy(sigma->0) = -2.98609572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- POTLOK: cpu time 0.30: real time 0.31 SETDIJ: cpu time 0.03: real time 0.03 EDDAV: cpu time 4458.43: real time 1130.47 DOS: cpu time 0.52: real time 0.49 CHARGE: cpu time 68.02: real time 68.02 MIXING: cpu time 0.00: real time 0.01 -------------------------------------------- LOOP: cpu time 4527.31: real time 1199.33 eigenvalue-minimisations :246592 total energy-change (2. order) :-0.3709050E-04 (-0.1235484E-04) number of electron 19.9999953 magnetization 0.0037743 augmentation part 7.2021920 magnetization 0.0016365 Broyden mixing: rms(total) = 0.21604E-02 rms(broyden)= 0.21355E-02 rms(prec ) = 0.31042E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1321 2.3078 1.5103 0.8494 0.6637 0.7307 0.7307 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 69.41300547 Ewald energy TEWEN = -1509.85273744 -1/2 Hartree DENC = -1185.48170253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.28051383 PAW double counting = 2239.65823138 -2435.49429838 entropy T*S EENTRO = -0.00410162 eigenvalues EBANDS = -768.17689069 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.98818367 eV energy without entropy = -2.98408205 energy(sigma->0) = -2.98613286 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- POTLOK: cpu time 0.30: real time 0.31 SETDIJ: cpu time 0.03: real time 0.03 EDDAV: cpu time 3534.52: real time 896.12 DOS: cpu time 0.96: real time 0.48 CHARGE: cpu time 68.03: real time 68.02 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 3603.85: real time 964.97 eigenvalue-minimisations :180528 total energy-change (2. order) :-0.1121698E-04 (-0.3450506E-05) number of electron 19.9999953 magnetization 0.0000320 augmentation part 7.2018373 magnetization -0.0006221 Broyden mixing: rms(total) = 0.13628E-02 rms(broyden)= 0.13588E-02 rms(prec ) = 0.15995E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3349 2.5516 2.5516 1.4161 0.8155 0.6945 0.6945 0.6203 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 69.41300547 Ewald energy TEWEN = -1509.85273744 -1/2 Hartree DENC = -1185.43254625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.28050992 PAW double counting = 2240.08366011 -2435.90889288 entropy T*S EENTRO = -0.00410154 eigenvalues EBANDS = -768.23688858 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.98819489 eV energy without entropy = -2.98409335 energy(sigma->0) = -2.98614412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- POTLOK: cpu time 0.30: real time 0.31 SETDIJ: cpu time 0.03: real time 0.03 EDDAV: cpu time 3005.24: real time 762.53 DOS: cpu time 0.68: real time 0.49 CHARGE: cpu time 68.03: real time 68.03 MIXING: cpu time 0.00: real time 0.01 -------------------------------------------- LOOP: cpu time 3074.29: real time 831.39 eigenvalue-minimisations :142924 total energy-change (2. order) :-0.1521105E-04 (-0.6596731E-06) number of electron 19.9999953 magnetization 0.0000496 augmentation part 7.2016837 magnetization 0.0000333 Broyden mixing: rms(total) = 0.28963E-03 rms(broyden)= 0.28708E-03 rms(prec ) = 0.28974E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2723 2.6109 2.6109 1.4159 0.8493 0.7404 0.7187 0.6382 0.5939 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 69.41300547 Ewald energy TEWEN = -1509.85273744 -1/2 Hartree DENC = -1185.40410848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.28050624 PAW double counting = 2240.34335684 -2436.16037349 entropy T*S EENTRO = -0.00410151 eigenvalues EBANDS = -768.27355404 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.98821010 eV energy without entropy = -2.98410859 energy(sigma->0) = -2.98615935 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- POTLOK: cpu time 0.30: real time 0.31 SETDIJ: cpu time 0.02: real time 0.03 EDDAV: cpu time 2533.80: real time 643.20 DOS: cpu time 0.61: real time 0.49 -------------------------------------------- LOOP: cpu time 2534.74: real time 644.03 eigenvalue-minimisations :108918 total energy-change (2. order) : 0.8725824E-06 (-0.6839465E-07) number of electron 19.9999953 magnetization 0.0000496 augmentation part 7.2016837 magnetization 0.0000333 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 69.41300547 Ewald energy TEWEN = -1509.85273744 -1/2 Hartree DENC = -1185.40202552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.28047334 PAW double counting = 2240.34001277 -2436.15747729 entropy T*S EENTRO = -0.00410151 eigenvalues EBANDS = -768.27515535 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.98820923 eV energy without entropy = -2.98410772 energy(sigma->0) = -2.98615847 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7298 (the norm of the test charge is 1.0000) 1 -46.9644 2 -46.9644 E-fermi : 2.9118 XC(G=0): -9.0655 alpha+bet : -7.8485 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -72.9448 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