vasp.5.2.12 11Nov11 complex executed on LinuxIFC date 2012.10.07 19:10:12 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 = 3.1010365400 C/A-ratio = 1.6218306317 Lattice vectors: A1 = ( 3.1010365401, 0.0000000000, 0.0000000000) A2 = ( -1.5505182700, 2.6855764217, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 5.0293560506) 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 1734 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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6.000000 0.070541 0.122180 0.099416 6.000000 0.080618 0.127999 0.099416 12.000000 0.090695 0.133817 0.099416 12.000000 0.100773 0.139635 0.099416 12.000000 0.110850 0.145453 0.099416 12.000000 0.120927 0.151271 0.099416 12.000000 0.080618 0.139635 0.099416 6.000000 0.090695 0.145453 0.099416 12.000000 0.100773 0.151271 0.099416 12.000000 0.110850 0.157089 0.099416 12.000000 0.120927 0.162907 0.099416 6.000000 0.090695 0.157089 0.099416 6.000000 0.100773 0.162907 0.099416 12.000000 0.110850 0.168725 0.099416 12.000000 0.100773 0.174544 0.099416 6.000000 0.110850 0.180362 0.099416 6.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 1734 k-points in BZ NKDIM = 1734 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 = 2477 max aug-charges IRDMAX= 5146 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 12.87, 12.87, 13.22 a.u. NGXF,Y,Z is equivalent to a cutoff of 22.52, 22.52, 23.14 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 9.17*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= -0.220E-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. = 20.94 141.33 Fermi-wavevector in a.u.,A,eV,Ry = 1.279575 2.418047 22.277001 1.637313 Thomas-Fermi vector in A = 2.412053 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 : 41.88 direct lattice vectors reciprocal lattice vectors 3.101036540 0.000000000 0.000000000 0.322472821 0.186179770 0.000000000 -1.550518270 2.685576422 0.000000000 0.000000000 0.372359540 0.000000000 0.000000000 0.000000000 5.029356051 0.000000000 0.000000000 0.198832612 length of vectors 3.101036540 3.101036540 5.029356051 0.372359540 0.372359540 0.198832612 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.000 0.01007728 0.00581812 0.00000000 0.000 0.02015455 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k-point ** : 0.25000.12500.5000 plane waves: 1064 k-point ** : 0.28120.12500.5000 plane waves: 1054 k-point ** : 0.31250.12500.5000 plane waves: 1058 k-point ** : 0.34380.12500.5000 plane waves: 1060 k-point ** : 0.37500.12500.5000 plane waves: 1062 k-point ** : 0.40630.12500.5000 plane waves: 1062 k-point ** : 0.43750.12500.5000 plane waves: 1066 k-point ** : 0.15620.15620.5000 plane waves: 1074 k-point ** : 0.18750.15620.5000 plane waves: 1070 k-point ** : 0.21880.15620.5000 plane waves: 1066 k-point ** : 0.25000.15620.5000 plane waves: 1056 k-point ** : 0.28120.15620.5000 plane waves: 1054 k-point ** : 0.31250.15620.5000 plane waves: 1058 k-point ** : 0.34380.15620.5000 plane waves: 1060 k-point ** : 0.37500.15620.5000 plane waves: 1064 k-point ** : 0.40630.15620.5000 plane waves: 1066 k-point ** : 0.18750.18750.5000 plane waves: 1056 k-point ** : 0.21880.18750.5000 plane waves: 1066 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: 1060 k-point ** : 0.34380.18750.5000 plane waves: 1062 k-point ** : 0.37500.18750.5000 plane waves: 1058 k-point ** : 0.40630.18750.5000 plane waves: 1062 k-point ** : 0.21880.21870.5000 plane waves: 1062 k-point ** : 0.25000.21880.5000 plane waves: 1056 k-point ** : 0.28120.21870.5000 plane waves: 1058 k-point ** : 0.31250.21880.5000 plane waves: 1058 k-point ** : 0.34380.21870.5000 plane waves: 1056 k-point ** : 0.37500.21870.5000 plane waves: 1064 k-point ** : 0.25000.25000.5000 plane waves: 1058 k-point ** : 0.28120.25000.5000 plane waves: 1060 k-point ** : 0.31250.25000.5000 plane waves: 1060 k-point ** : 0.34380.25000.5000 plane waves: 1056 k-point ** : 0.37500.25000.5000 plane waves: 1056 k-point ** : 0.28120.28120.5000 plane waves: 1062 k-point ** : 0.31250.28120.5000 plane waves: 1056 k-point ** : 0.34380.28120.5000 plane waves: 1050 k-point ** : 0.31250.31250.5000 plane waves: 1050 k-point ** : 0.34380.31250.5000 plane waves: 1054 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 977408. kBytes ======================================================================== base : 30000. kBytes nonlr-proj: 613. kBytes fftplans : 4448. kBytes grid : 10949. kBytes one-center: 32. kBytes wavefun : 931366. 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 2327 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 0.00: real time 0.00 ----------------------------------------- Iteration 1( 1) --------------------------------------- POTLOK: cpu time 0.56: real time 0.31 SETDIJ: cpu time 0.02: real time 0.02 EDDAV: cpu time 2400.84: real time 608.94 DOS: cpu time 0.24: real time 0.23 -------------------------------------------- LOOP: cpu time 2401.69: real time 609.51 eigenvalue-minimisations :134082 total energy-change (2. order) : 0.1840452E+03 (-0.1482606E+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 = 69.26820613 Ewald energy TEWEN = -1508.80121641 -1/2 Hartree DENC = -1213.41665702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 131.58299066 PAW double counting = 2379.29824340 -2557.18617214 entropy T*S EENTRO = -0.00315925 eigenvalues EBANDS = -573.36681523 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = 184.04521645 eV energy without entropy = 184.04837570 energy(sigma->0) = 184.04679608 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- EDDAV: cpu time 2276.79: real time 577.55 DOS: cpu time 0.82: real time 0.24 -------------------------------------------- LOOP: cpu time 2277.61: real time 577.80 eigenvalue-minimisations :125572 total energy-change (2. order) :-0.1625914E+03 (-0.1603931E+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 = 69.26820613 Ewald energy TEWEN = -1508.80121641 -1/2 Hartree DENC = -1213.41665702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 131.58299066 PAW double counting = 2379.29824340 -2557.18617214 entropy T*S EENTRO = -0.00173829 eigenvalues EBANDS = -735.95964002 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = 21.45381262 eV energy without entropy = 21.45555091 energy(sigma->0) = 21.45468177 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- EDDAV: cpu time 3300.61: real time 836.80 DOS: cpu time 0.25: real time 0.24 -------------------------------------------- LOOP: cpu time 3300.86: real time 837.05 eigenvalue-minimisations :196160 total energy-change (2. order) :-0.2275380E+02 (-0.2261277E+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 = 69.26820613 Ewald energy TEWEN = -1508.80121641 -1/2 Hartree DENC = -1213.41665702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 131.58299066 PAW double counting = 2379.29824340 -2557.18617214 entropy T*S EENTRO = -0.00347017 eigenvalues EBANDS = -758.71170892 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -1.29998816 eV energy without entropy = -1.29651799 energy(sigma->0) = -1.29825308 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- EDDAV: cpu time 2072.17: real time 525.45 DOS: cpu time 0.47: real time 0.25 -------------------------------------------- LOOP: cpu time 2072.63: real time 525.71 eigenvalue-minimisations :110089 total energy-change (2. order) :-0.9415773E+00 (-0.9399673E+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 = 69.26820613 Ewald energy TEWEN = -1508.80121641 -1/2 Hartree DENC = -1213.41665702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 131.58299066 PAW double counting = 2379.29824340 -2557.18617214 entropy T*S EENTRO = -0.00368518 eigenvalues EBANDS = -759.65307117 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.24156542 eV energy without entropy = -2.23788024 energy(sigma->0) = -2.23972283 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- EDDAV: cpu time 2858.56: real time 725.37 DOS: cpu time 0.46: real time 0.25 CHARGE: cpu time 34.96: real time 34.96 MIXING: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 2893.98: real time 760.59 eigenvalue-minimisations :166286 total energy-change (2. order) :-0.2533699E-01 (-0.2533118E-01) number of electron 19.9999958 magnetization 0.1918397 augmentation part 7.2241512 magnetization 0.0220099 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 = 69.26820613 Ewald energy TEWEN = -1508.80121641 -1/2 Hartree DENC = -1213.41665702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 131.58299066 PAW double counting = 2379.29824340 -2557.18617214 entropy T*S EENTRO = -0.00369586 eigenvalues EBANDS = -759.67839748 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.26690242 eV energy without entropy = -2.26320655 energy(sigma->0) = -2.26505448 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- POTLOK: cpu time 0.31: real time 0.31 SETDIJ: cpu time 0.02: real time 0.03 EDDAV: cpu time 2527.55: real time 640.77 DOS: cpu time 0.71: real time 0.25 CHARGE: cpu time 34.92: real time 34.91 MIXING: cpu time 0.01: real time 0.00 -------------------------------------------- LOOP: cpu time 2563.52: real time 676.28 eigenvalue-minimisations :142754 total energy-change (2. order) :-0.5193960E+00 (-0.4074120E-01) number of electron 19.9999958 magnetization 0.1768714 augmentation part 7.2159254 magnetization -0.0125923 Broyden mixing: rms(total) = 0.63440E+00 rms(broyden)= 0.63425E+00 rms(prec ) = 0.66098E+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 = 69.26820613 Ewald energy TEWEN = -1508.80121641 -1/2 Hartree DENC = -1202.41235127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.96021879 PAW double counting = 2319.42309243 -2504.58067419 entropy T*S EENTRO = -0.00360090 eigenvalues EBANDS = -763.30976927 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.78629839 eV energy without entropy = -2.78269749 energy(sigma->0) = -2.78449794 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- POTLOK: cpu time 0.30: real time 0.31 SETDIJ: cpu time 0.02: real time 0.03 EDDAV: cpu time 2047.38: real time 519.24 DOS: cpu time 0.75: real time 0.23 CHARGE: cpu time 34.93: real time 34.93 MIXING: cpu time 0.00: real time 0.01 -------------------------------------------- LOOP: cpu time 2083.39: real time 554.74 eigenvalue-minimisations :108989 total energy-change (2. order) :-0.1969942E+00 (-0.8657943E-02) number of electron 19.9999958 magnetization -0.0316170 augmentation part 7.2139371 magnetization -0.0852415 Broyden mixing: rms(total) = 0.15873E+00 rms(broyden)= 0.15867E+00 rms(prec ) = 0.20736E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0347 1.3819 0.6874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 69.26820613 Ewald energy TEWEN = -1508.80121641 -1/2 Hartree DENC = -1197.75230166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.68363208 PAW double counting = 2294.77626942 -2483.08284949 entropy T*S EENTRO = -0.00398636 eigenvalues EBANDS = -764.74084260 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.98329257 eV energy without entropy = -2.97930621 energy(sigma->0) = -2.98129939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- POTLOK: cpu time 0.30: real time 0.30 SETDIJ: cpu time 0.02: real time 0.03 EDDAV: cpu time 2087.29: real time 529.58 DOS: cpu time 0.48: real time 0.25 CHARGE: cpu time 34.93: real time 34.93 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 2123.04: real time 565.11 eigenvalue-minimisations :111257 total energy-change (2. order) :-0.1146047E-02 (-0.2324521E-02) number of electron 19.9999958 magnetization -0.0605405 augmentation part 7.2087142 magnetization -0.0218105 Broyden mixing: rms(total) = 0.51355E-01 rms(broyden)= 0.51343E-01 rms(prec ) = 0.60332E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1720 2.0939 0.7592 0.6628 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 69.26820613 Ewald energy TEWEN = -1508.80121641 -1/2 Hartree DENC = -1188.68371547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.35385931 PAW double counting = 2248.42549655 -2442.78996672 entropy T*S EENTRO = -0.00405171 eigenvalues EBANDS = -767.42284661 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.98443862 eV energy without entropy = -2.98038691 energy(sigma->0) = -2.98241276 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- POTLOK: cpu time 0.30: real time 0.30 SETDIJ: cpu time 0.03: real time 0.03 EDDAV: cpu time 2355.55: real time 597.54 DOS: cpu time 0.24: real time 0.23 CHARGE: cpu time 34.93: real time 34.93 MIXING: cpu time 0.00: real time 0.01 -------------------------------------------- LOOP: cpu time 2391.06: real time 633.04 eigenvalue-minimisations :129587 total energy-change (2. order) :-0.5510512E-02 (-0.2877875E-03) number of electron 19.9999958 magnetization -0.0124085 augmentation part 7.2051865 magnetization 0.0019210 Broyden mixing: rms(total) = 0.10688E-01 rms(broyden)= 0.10630E-01 rms(prec ) = 0.14341E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2012 2.3256 1.0921 0.6770 0.7101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 69.26820613 Ewald energy TEWEN = -1508.80121641 -1/2 Hartree DENC = -1186.56704761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.28158236 PAW double counting = 2239.02244975 -2434.72747707 entropy T*S EENTRO = -0.00406498 eigenvalues EBANDS = -768.13217762 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.98994913 eV energy without entropy = -2.98588415 energy(sigma->0) = -2.98791664 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- POTLOK: cpu time 0.30: real time 0.30 SETDIJ: cpu time 0.03: real time 0.03 EDDAV: cpu time 2321.31: real time 588.73 DOS: cpu time 0.74: real time 0.24 CHARGE: cpu time 34.93: real time 34.92 MIXING: cpu time 0.00: real time 0.01 -------------------------------------------- LOOP: cpu time 2357.31: real time 624.24 eigenvalue-minimisations :127154 total energy-change (2. order) :-0.4658546E-03 (-0.9597895E-04) number of electron 19.9999958 magnetization 0.0058599 augmentation part 7.2032549 magnetization 0.0099210 Broyden mixing: rms(total) = 0.42418E-02 rms(broyden)= 0.42175E-02 rms(prec ) = 0.63689E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1906 2.3259 1.3893 0.8488 0.7060 0.6827 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 69.26820613 Ewald energy TEWEN = -1508.80121641 -1/2 Hartree DENC = -1186.18366367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.27230972 PAW double counting = 2238.52786710 -2434.40241688 entropy T*S EENTRO = -0.00406826 eigenvalues EBANDS = -768.33722901 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.99041499 eV energy without entropy = -2.98634672 energy(sigma->0) = -2.98838085 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- POTLOK: cpu time 0.30: real time 0.31 SETDIJ: cpu time 0.02: real time 0.03 EDDAV: cpu time 2315.83: real time 587.54 DOS: cpu time 0.60: real time 0.25 CHARGE: cpu time 35.07: real time 35.08 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 2351.84: real time 623.21 eigenvalue-minimisations :126860 total energy-change (2. order) :-0.3723994E-04 (-0.1245870E-04) number of electron 19.9999958 magnetization 0.0037196 augmentation part 7.2024558 magnetization 0.0015924 Broyden mixing: rms(total) = 0.21681E-02 rms(broyden)= 0.21429E-02 rms(prec ) = 0.31157E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1317 2.3091 1.5068 0.8481 0.6638 0.7312 0.7312 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 69.26820613 Ewald energy TEWEN = -1508.80121641 -1/2 Hartree DENC = -1186.12400764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.27348449 PAW double counting = 2239.43798652 -2435.27834253 entropy T*S EENTRO = -0.00406822 eigenvalues EBANDS = -768.43229087 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.99045223 eV energy without entropy = -2.98638400 energy(sigma->0) = -2.98841811 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- POTLOK: cpu time 0.30: real time 0.30 SETDIJ: cpu time 0.02: real time 0.03 EDDAV: cpu time 1820.65: real time 462.02 DOS: cpu time 0.77: real time 0.25 CHARGE: cpu time 35.07: real time 35.07 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 1856.84: real time 497.69 eigenvalue-minimisations : 92942 total energy-change (2. order) :-0.1089195E-04 (-0.3466829E-05) number of electron 19.9999958 magnetization -0.0000192 augmentation part 7.2021006 magnetization -0.0006454 Broyden mixing: rms(total) = 0.13681E-02 rms(broyden)= 0.13641E-02 rms(prec ) = 0.16079E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3352 2.5523 2.5523 1.4166 0.8157 0.6946 0.6946 0.6203 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 69.26820613 Ewald energy TEWEN = -1508.80121641 -1/2 Hartree DENC = -1186.07546082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.27350861 PAW double counting = 2239.86753884 -2435.69656788 entropy T*S EENTRO = -0.00406819 eigenvalues EBANDS = -768.49219971 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.99046312 eV energy without entropy = -2.98639493 energy(sigma->0) = -2.98842902 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- POTLOK: cpu time 0.30: real time 0.30 SETDIJ: cpu time 0.02: real time 0.03 EDDAV: cpu time 1549.03: real time 392.84 DOS: cpu time 0.82: real time 0.25 CHARGE: cpu time 35.08: real time 35.08 MIXING: cpu time 0.00: real time 0.01 -------------------------------------------- LOOP: cpu time 1585.28: real time 428.51 eigenvalue-minimisations : 73503 total energy-change (2. order) :-0.1551124E-04 (-0.6769223E-06) number of electron 19.9999959 magnetization 0.0000401 augmentation part 7.2019435 magnetization 0.0000377 Broyden mixing: rms(total) = 0.29434E-03 rms(broyden)= 0.29172E-03 rms(prec ) = 0.29454E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2724 2.6122 2.6122 1.4142 0.8495 0.7404 0.7186 0.6379 0.5940 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 69.26820613 Ewald energy TEWEN = -1508.80121641 -1/2 Hartree DENC = -1186.04704432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.27351598 PAW double counting = 2240.13064180 -2435.95121443 entropy T*S EENTRO = -0.00406817 eigenvalues EBANDS = -768.52909552 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.99047863 eV energy without entropy = -2.98641045 energy(sigma->0) = -2.98844454 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- POTLOK: cpu time 0.30: real time 0.30 SETDIJ: cpu time 0.03: real time 0.03 EDDAV: cpu time 1293.52: real time 328.09 DOS: cpu time 0.69: real time 0.25 -------------------------------------------- LOOP: cpu time 1294.54: real time 328.68 eigenvalue-minimisations : 55233 total energy-change (2. order) : 0.8990087E-06 (-0.6764883E-07) number of electron 19.9999959 magnetization 0.0000401 augmentation part 7.2019435 magnetization 0.0000377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 69.26820613 Ewald energy TEWEN = -1508.80121641 -1/2 Hartree DENC = -1186.04482039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.27347807 PAW double counting = 2240.12642085 -2435.94754782 entropy T*S EENTRO = -0.00406818 eigenvalues EBANDS = -768.53072630 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.99047773 eV energy without entropy = -2.98640955 energy(sigma->0) = -2.98844364 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7298 (the norm of the test charge is 1.0000) 1 -46.9787 2 -46.9787 E-fermi : 2.9008 XC(G=0): -9.0582 alpha+bet : -7.8321 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -72.9586 1.00000 2 -72.9559 1.00000 3 -39.7546 1.00000 4 -39.7144 1.00000 5 -39.7144 1.00000 6 -39.7075 1.00000 7 -39.7073 1.00000 8 -39.7073 1.00000 9 -4.4363 1.00000 10 1.0654 1.00000 11 1.6725 1.00000 12 14.3527 0.00000 13 14.3527 0.00000 14 14.6612 0.00000 15 14.6612 0.00000 k-point 2 : 0.0312 0.0000 0.0000 band No. band energies occupation 1 -72.9585 1.00000 2 -72.9559 1.00000 3 -39.7545 1.00000 4 -39.7147 1.00000 5 -39.7145 1.00000 6 -39.7076 1.00000 7 -39.7075 1.00000 8 -39.7074 1.00000 9 -4.4157 1.00000 10 1.0838 1.00000 11 1.6922 1.00000 12 13.6750 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