vasp.5.2.12 11Nov11 complex executed on LinuxIFC date 2012.10.03 19:52:16 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] = [ 14.37, 36.04] = [ 57.84,363.70] Ry Optimized for a Real-space Cutoff 0.93 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 14.371 8.730 0.32E-04 0.52E-05 0.84E-07 0 10 14.371 8.910 0.42E-04 0.78E-05 0.12E-06 1 10 14.371 2.513 0.21E-04 0.26E-05 0.92E-07 1 10 14.371 3.341 0.78E-04 0.24E-04 0.38E-06 2 9 14.371 3.683 0.38E-03 0.36E-03 0.56E-06 PAW_PBE Mg_sv 12Apr2007 : energy of atom 1 EATOM=-1728.4457 kinetic energy error for atom= 0.0212 (will be added to EATOM!!) POSCAR: Mg positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.333 0.667 0.250- 2 0.667 0.333 0.750- LATTYP: Found a hexagonal cell. ALAT = 3.2125000953 C/A-ratio = 1.6227859728 Lattice vectors: A1 = ( 3.2125000954, 0.0000000000, 0.0000000000) A2 = ( -1.6062500477, 2.7821066922, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 5.2132000923) 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 12 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.250000 0.000000 0.000000 6.000000 0.500000 0.000000 0.000000 3.000000 0.250000 0.250000 0.000000 6.000000 0.000000 0.000000 0.250000 2.000000 0.250000 0.000000 0.250000 12.000000 0.500000 0.000000 0.250000 6.000000 0.250000 0.250000 0.250000 12.000000 0.000000 0.000000 0.500000 1.000000 0.250000 0.000000 0.500000 6.000000 0.500000 0.000000 0.500000 3.000000 0.250000 0.250000 0.500000 6.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.077821 0.044930 0.000000 6.000000 0.155642 0.089860 0.000000 3.000000 0.077821 0.134790 0.000000 6.000000 0.000000 0.000000 0.047955 2.000000 0.077821 0.044930 0.047955 12.000000 0.155642 0.089860 0.047955 6.000000 0.077821 0.134790 0.047955 12.000000 0.000000 0.000000 0.095910 1.000000 0.077821 0.044930 0.095910 6.000000 0.155642 0.089860 0.095910 3.000000 0.077821 0.134790 0.095910 6.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 12 k-points in BZ NKDIM = 12 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 = 43200 max r-space proj IRMAX = 3199 max aug-charges IRDMAX= 6007 dimension x,y,z NGX = 30 NGY = 30 NGZ = 48 dimension x,y,z NGXF= 48 NGYF= 48 NGZF= 70 support grid NGXF= 48 NGYF= 48 NGZF= 70 ions per type = 2 NGX,Y,Z is equivalent to a cutoff of 15.52, 15.52, 15.31 a.u. NGXF,Y,Z is equivalent to a cutoff of 24.84, 24.84, 22.32 a.u. I would recommend the setting: dimension x,y,z NGX = 30 NGY = 30 NGZ = 48 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 = 800.0 eV 58.80 Ry 7.67 a.u. 7.41 7.41 12.02*2*pi/ulx,y,z ENINI = 800.0 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= -0.236E-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. = 23.30 157.21 Fermi-wavevector in a.u.,A,eV,Ry = 1.234936 2.333690 20.749789 1.525066 Thomas-Fermi vector in A = 2.369606 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 : 800.00 volume of cell : 46.59 direct lattice vectors reciprocal lattice vectors 3.212500095 0.000000000 0.000000000 0.311284037 0.179719923 0.000000000 -1.606250048 2.782106692 0.000000000 0.000000000 0.359439846 0.000000000 0.000000000 0.000000000 5.213200092 0.000000000 0.000000000 0.191820759 length of vectors 3.212500095 3.212500095 5.213200092 0.359439846 0.359439846 0.191820759 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.016 0.07782101 0.04492998 0.00000000 0.094 0.15564202 0.08985996 0.00000000 0.047 0.07782101 0.13478994 0.00000000 0.094 0.00000000 0.00000000 0.04795519 0.031 0.07782101 0.04492998 0.04795519 0.188 0.15564202 0.08985996 0.04795519 0.094 0.07782101 0.13478994 0.04795519 0.188 0.00000000 0.00000000 0.09591038 0.016 0.07782101 0.04492998 0.09591038 0.094 0.15564202 0.08985996 0.09591038 0.047 0.07782101 0.13478994 0.09591038 0.094 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.016 0.25000000 0.00000000 0.00000000 0.094 0.50000000 0.00000000 0.00000000 0.047 0.25000000 0.25000000 0.00000000 0.094 0.00000000 0.00000000 0.25000000 0.031 0.25000000 0.00000000 0.25000000 0.188 0.50000000 0.00000000 0.25000000 0.094 0.25000000 0.25000000 0.25000000 0.188 0.00000000 0.00000000 0.50000000 0.016 0.25000000 0.00000000 0.50000000 0.094 0.50000000 0.00000000 0.50000000 0.047 0.25000000 0.25000000 0.50000000 0.094 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 1.85473785 1.30330002 1.60624995 0.92736884 3.90990007 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.00000.00000.0000 plane waves: 2359 k-point 2 : 0.25000.00000.0000 plane waves: 2397 k-point 3 : 0.50000.00000.0000 plane waves: 2376 k-point 4 : 0.25000.25000.0000 plane waves: 2391 k-point 5 : 0.00000.00000.2500 plane waves: 2436 k-point 6 : 0.25000.00000.2500 plane waves: 2391 k-point 7 : 0.50000.00000.2500 plane waves: 2392 k-point 8 : 0.25000.25000.2500 plane waves: 2395 k-point 9 : 0.00000.00000.5000 plane waves: 2424 k-point 10 : 0.25000.00000.5000 plane waves: 2396 k-point 11 : 0.50000.00000.5000 plane waves: 2400 k-point 12 : 0.25000.25000.5000 plane waves: 2384 maximum and minimum number of plane-waves per node : 2436 2359 maximum number of plane-waves: 2436 maximum index in each direction: IXMAX= 7 IYMAX= 7 IZMAX= 12 IXMIN= -7 IYMIN= -7 IZMIN= -12 NGX is ok and might be reduce to 30 NGY is ok and might be reduce to 30 WARNING: aliasing errors must be expected set NGZ to 50 to avoid them aliasing errors are usually negligible using standard VASP settings and one can safely disregard these warnings 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 66397. kBytes ======================================================================== base : 30000. kBytes nonlr-proj: 805. kBytes fftplans : 6024. kBytes grid : 15355. kBytes one-center: 32. kBytes wavefun : 14181. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 15 NGY = 15 NGZ = 25 (NGX = 48 NGY = 48 NGZ = 70) gives a total of 5625 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 3053 Maximum index for augmentation-charges 5720 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.493 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 0.45: real time 0.41 SETDIJ: cpu time 0.03: real time 0.03 EDDAV: cpu time 30.09: real time 7.74 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 30.58: real time 8.18 eigenvalue-minimisations : 784 total energy-change (2. order) : 0.2302472E+03 (-0.1721497E+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 = 62.26864245 Ewald energy TEWEN = -1456.16669307 -1/2 Hartree DENC = -1247.02006200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 131.26702643 PAW double counting = 2379.29824340 -2557.18617214 entropy T*S EENTRO = -0.00461646 eigenvalues EBANDS = -539.05809995 atomic energy EATOM = 3456.84891727 --------------------------------------------------- free energy TOTEN = 230.24718592 eV energy without entropy = 230.25180238 energy(sigma->0) = 230.24949415 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- EDDAV: cpu time 30.13: real time 7.74 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 30.16: real time 7.75 eigenvalue-minimisations : 783 total energy-change (2. order) :-0.2063964E+03 (-0.2035814E+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 = 62.26864245 Ewald energy TEWEN = -1456.16669307 -1/2 Hartree DENC = -1247.02006200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 131.26702643 PAW double counting = 2379.29824340 -2557.18617214 entropy T*S EENTRO = -0.00170583 eigenvalues EBANDS = -745.45744785 atomic energy EATOM = 3456.84891727 --------------------------------------------------- free energy TOTEN = 23.85074865 eV energy without entropy = 23.85245448 energy(sigma->0) = 23.85160157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- EDDAV: cpu time 46.81: real time 11.99 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 46.83: real time 12.00 eigenvalue-minimisations : 1349 total energy-change (2. order) :-0.2435534E+02 (-0.2411517E+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 = 62.26864245 Ewald energy TEWEN = -1456.16669307 -1/2 Hartree DENC = -1247.02006200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 131.26702643 PAW double counting = 2379.29824340 -2557.18617214 entropy T*S EENTRO = -0.00551113 eigenvalues EBANDS = -769.80898215 atomic energy EATOM = 3456.84891727 --------------------------------------------------- free energy TOTEN = -0.50459095 eV energy without entropy = -0.49907982 energy(sigma->0) = -0.50183538 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- EDDAV: cpu time 30.47: real time 7.84 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 30.50: real time 7.84 eigenvalue-minimisations : 797 total energy-change (2. order) :-0.1821964E+01 (-0.1815626E+01) 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 = 62.26864245 Ewald energy TEWEN = -1456.16669307 -1/2 Hartree DENC = -1247.02006200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 131.26702643 PAW double counting = 2379.29824340 -2557.18617214 entropy T*S EENTRO = -0.00906497 eigenvalues EBANDS = -771.62739242 atomic energy EATOM = 3456.84891727 --------------------------------------------------- free energy TOTEN = -2.32655506 eV energy without entropy = -2.31749010 energy(sigma->0) = -2.32202258 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- EDDAV: cpu time 39.47: real time 10.08 DOS: cpu time 0.01: real time 0.00 CHARGE: cpu time 1.07: real time 0.54 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 40.58: real time 10.63 eigenvalue-minimisations : 1094 total energy-change (2. order) :-0.1016411E+00 (-0.1016244E+00) number of electron 20.0000049 magnetization 0.2735061 augmentation part 7.2017615 magnetization 0.0592568 Broyden mixing: rms(total) = 0.14331E+01 rms(broyden)= 0.14331E+01 rms(prec ) = 0.14647E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 62.26864245 Ewald energy TEWEN = -1456.16669307 -1/2 Hartree DENC = -1247.02006200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 131.26702643 PAW double counting = 2379.29824340 -2557.18617214 entropy T*S EENTRO = -0.00895066 eigenvalues EBANDS = -771.72914787 atomic energy EATOM = 3456.84891727 --------------------------------------------------- free energy TOTEN = -2.42819620 eV energy without entropy = -2.41924554 energy(sigma->0) = -2.42372087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- POTLOK: cpu time 0.40: real time 0.40 SETDIJ: cpu time 0.03: real time 0.03 EDDAV: cpu time 36.15: real time 9.30 DOS: cpu time 0.01: real time 0.00 CHARGE: cpu time 0.83: real time 0.54 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 37.43: real time 10.28 eigenvalue-minimisations : 993 total energy-change (2. order) :-0.5382446E+00 (-0.4184615E-01) number of electron 20.0000048 magnetization 0.2352145 augmentation part 7.1892933 magnetization -0.0174858 Broyden mixing: rms(total) = 0.63057E+00 rms(broyden)= 0.63057E+00 rms(prec ) = 0.65478E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7015 0.7015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 62.26864245 Ewald energy TEWEN = -1456.16669307 -1/2 Hartree DENC = -1236.09075645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.68111492 PAW double counting = 2318.42023767 -2503.33754715 entropy T*S EENTRO = -0.00706883 eigenvalues EBANDS = -775.58328765 atomic energy EATOM = 3456.84891727 --------------------------------------------------- free energy TOTEN = -2.96644084 eV energy without entropy = -2.95937201 energy(sigma->0) = -2.96290643 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- POTLOK: cpu time 0.40: real time 0.40 SETDIJ: cpu time 0.02: real time 0.03 EDDAV: cpu time 29.37: real time 7.56 DOS: cpu time 0.01: real time 0.00 CHARGE: cpu time 1.02: real time 0.54 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 30.83: real time 8.54 eigenvalue-minimisations : 762 total energy-change (2. order) :-0.1822864E+00 (-0.8407723E-02) number of electron 20.0000049 magnetization -0.0137595 augmentation part 7.1980038 magnetization -0.1038351 Broyden mixing: rms(total) = 0.16337E+00 rms(broyden)= 0.16337E+00 rms(prec ) = 0.21079E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0121 1.3407 0.6835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 62.26864245 Ewald energy TEWEN = -1456.16669307 -1/2 Hartree DENC = -1231.52125853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.40232911 PAW double counting = 2293.72496977 -2481.65305260 entropy T*S EENTRO = -0.00785218 eigenvalues EBANDS = -777.04472942 atomic energy EATOM = 3456.84891727 --------------------------------------------------- free energy TOTEN = -3.14872721 eV energy without entropy = -3.14087503 energy(sigma->0) = -3.14480112 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- POTLOK: cpu time 0.39: real time 0.39 SETDIJ: cpu time 0.03: real time 0.03 EDDAV: cpu time 30.15: real time 7.72 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.76: real time 0.54 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 31.33: real time 8.69 eigenvalue-minimisations : 783 total energy-change (2. order) : 0.5029013E-04 (-0.3539518E-02) number of electron 20.0000049 magnetization -0.0628084 augmentation part 7.1977950 magnetization -0.0302068 Broyden mixing: rms(total) = 0.59610E-01 rms(broyden)= 0.59610E-01 rms(prec ) = 0.69960E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1665 2.1079 0.7437 0.6478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 62.26864245 Ewald energy TEWEN = -1456.16669307 -1/2 Hartree DENC = -1222.28009878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.06498485 PAW double counting = 2245.13011572 -2439.07464018 entropy T*S EENTRO = -0.00443807 eigenvalues EBANDS = -779.93546710 atomic energy EATOM = 3456.84891727 --------------------------------------------------- free energy TOTEN = -3.14867692 eV energy without entropy = -3.14423885 energy(sigma->0) = -3.14645788 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- POTLOK: cpu time 0.39: real time 0.40 SETDIJ: cpu time 0.03: real time 0.03 EDDAV: cpu time 36.53: real time 9.33 DOS: cpu time 0.01: real time 0.00 CHARGE: cpu time 1.04: real time 0.54 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 38.01: real time 10.31 eigenvalue-minimisations : 996 total energy-change (2. order) :-0.4179920E-02 (-0.2791105E-03) number of electron 20.0000049 magnetization -0.0159076 augmentation part 7.1932000 magnetization 0.0004179 Broyden mixing: rms(total) = 0.11831E-01 rms(broyden)= 0.11829E-01 rms(prec ) = 0.16941E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1876 2.3318 1.0380 0.6750 0.7057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 62.26864245 Ewald energy TEWEN = -1456.16669307 -1/2 Hartree DENC = -1219.85494961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 129.98060555 PAW double counting = 2233.82945270 -2429.27209713 entropy T*S EENTRO = -0.00446590 eigenvalues EBANDS = -780.78226909 atomic energy EATOM = 3456.84891727 --------------------------------------------------- free energy TOTEN = -3.15285684 eV energy without entropy = -3.14839094 energy(sigma->0) = -3.15062389 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- POTLOK: cpu time 0.39: real time 0.40 SETDIJ: cpu time 0.03: real time 0.03 EDDAV: cpu time 31.81: real time 8.22 DOS: cpu time 0.01: real time 0.00 CHARGE: cpu time 1.07: real time 0.54 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 33.33: real time 9.20 eigenvalue-minimisations : 848 total energy-change (2. order) :-0.5492931E-03 (-0.1282035E-03) number of electron 20.0000049 magnetization 0.0100092 augmentation part 7.1923443 magnetization 0.0146615 Broyden mixing: rms(total) = 0.46455E-02 rms(broyden)= 0.46453E-02 rms(prec ) = 0.82855E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2200 2.3467 1.4773 0.8905 0.7075 0.6781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 62.26864245 Ewald energy TEWEN = -1456.16669307 -1/2 Hartree DENC = -1219.55644420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 129.97466733 PAW double counting = 2233.83786225 -2429.37670074 entropy T*S EENTRO = -0.00450238 eigenvalues EBANDS = -780.97915503 atomic energy EATOM = 3456.84891727 --------------------------------------------------- free energy TOTEN = -3.15340613 eV energy without entropy = -3.14890375 energy(sigma->0) = -3.15115494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- POTLOK: cpu time 0.40: real time 0.40 SETDIJ: cpu time 0.03: real time 0.03 EDDAV: cpu time 32.44: real time 8.36 DOS: cpu time 0.01: real time 0.00 CHARGE: cpu time 0.66: real time 0.54 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 33.53: real time 9.34 eigenvalue-minimisations : 867 total energy-change (2. order) : 0.2102879E-04 (-0.1484180E-04) number of electron 20.0000049 magnetization 0.0056846 augmentation part 7.1916338 magnetization 0.0021431 Broyden mixing: rms(total) = 0.23937E-02 rms(broyden)= 0.23935E-02 rms(prec ) = 0.31647E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1792 2.3507 1.6871 0.9154 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0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 28.38: real time 7.97 eigenvalue-minimisations : 682 total energy-change (2. order) :-0.3097758E-04 (-0.3926904E-05) number of electron 20.0000049 magnetization 0.0005049 augmentation part 7.1912088 magnetization -0.0009589 Broyden mixing: rms(total) = 0.13143E-02 rms(broyden)= 0.13142E-02 rms(prec ) = 0.14922E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3201 2.4470 2.4470 1.4662 0.8577 0.6987 0.6987 0.6253 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 62.26864245 Ewald energy TEWEN = -1456.16669307 -1/2 Hartree DENC = -1219.27681376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 129.97082002 PAW double counting = 2234.57717452 -2430.14341321 entropy T*S EENTRO = -0.00451607 eigenvalues EBANDS = -781.22753422 atomic energy EATOM = 3456.84891727 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reached ---------------------------------------- CHARGE: cpu time 0.86: real time 0.54 FORLOC: cpu time 0.01: real time 0.01 FORNL : cpu time 9.16: real time 2.33 STRESS: cpu time 27.31: real time 6.95 FORHAR: cpu time 0.16: real time 0.04 MIXING: cpu time 0.04: real time 0.01 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 62.26864 62.26864 62.26864 Ewald -486.98752 -486.98751 -482.19268 0.00000 0.00000 0.00000 Hartree 404.33565 404.33565 410.60438 0.00000 0.00000 0.00000 E(xc) -138.19848 -138.19853 -138.18153 -0.00004 0.00000 0.00000 Local 22.94975 22.94972 10.59740 -0.00001 0.00000 0.00000 n-local -342.02660 -342.51700 -342.13635 3.00222 -0.39888 -0.40268 augment 40.40468 40.40468 40.56922 -0.00001 -0.00002 -0.00002 Kinetic 437.66582 436.54604 438.11496 6.17027 -1.34087 -1.15025 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -0.39318 -0.39318 -0.35598 0.00000 0.00000 0.00000 in kB -13.51998 -13.51998 -12.24094 0.00000 0.00000 0.00000 external pressure = -13.09 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 800.00 volume of cell : 46.59 direct lattice vectors reciprocal lattice vectors 3.212500095 0.000000000 0.000000000 0.311284037 0.179719923 0.000000000 -1.606250048 2.782106692 0.000000000 0.000000000 0.359439846 0.000000000 0.000000000 0.000000000 5.213200092 0.000000000 0.000000000 0.191820759 length of vectors 3.212500095 3.212500095 5.213200092 0.359439846 0.359439846 0.191820759 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.497E-05 -.153E-03 0.964E-11 -.170E-05 -.207E-05 -.181E-13 -.434E-17 -.781E-17 -.407E-19 0.981E-08 0.399E-07 -.137E-12 0.256E-03 0.153E-03 -.167E-10 0.170E-05 0.207E-05 0.181E-13 0.867E-18 0.607E-17 0.949E-19 -.635E-07 -.399E-07 0.384E-12 ----------------------------------------------------------------------------------------------- 0.261E-03 -.587E-11 -.711E-11 -.337E-14 0.225E-14 0.000E+00 -.347E-17 -.173E-17 0.542E-19 -.537E-07 -.240E-11 0.247E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 1.85474 1.30330 0.000000 0.000000 0.000000 1.60625 0.92737 3.90990 0.000000 0.000000 0.000000 ----------------------------------------------------------------------------------- total drift: 0.000261 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3.153424 eV energy without entropy= -3.148906 energy(sigma->0) = -3.151165 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.44: real time 0.43 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.02: real time 0.02 FEWALD: cpu time 0.00: real time 0.00 GENKIN: cpu time 0.02: real time 0.02 ORTHCH: cpu time 3.06: real time 0.79 LOOP+: cpu time 473.67: real time 127.98 ----------------------------------------- Iteration 2( 1) --------------------------------------- POTLOK: cpu time 0.63: real time 0.40 SETDIJ: cpu time 0.03: real time 0.03 EDDAV: cpu time 37.99: real time 9.78 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.77: real time 0.54 MIXING: cpu time 0.00: real time 0.01 -------------------------------------------- LOOP: cpu time 39.43: real time 10.75 eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.1811957E+00 (-0.4462354E+00) number of electron 19.9999964 magnetization 0.0000123 augmentation part 7.2972990 magnetization -0.0004879 Broyden mixing: rms(total) = 0.42040E+00 rms(broyden)= 0.42038E+00 rms(prec ) = 0.53796E+00 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.01645157 Ewald energy TEWEN = -1469.66823476 -1/2 Hartree DENC = -1230.57151547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 131.13415400 PAW double counting = 2234.88724128 -2430.43025229 entropy T*S EENTRO = -0.00416715 eigenvalues EBANDS = -759.54720620 atomic energy EATOM = 3456.84891727 --------------------------------------------------- free energy TOTEN = -3.33461177 eV energy without entropy = -3.33044462 energy(sigma->0) = -3.33252819 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 2) --------------------------------------- POTLOK: cpu time 0.40: real time 0.40 SETDIJ: cpu time 0.03: real time 0.03 EDDAV: cpu time 29.36: real time 7.55 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 1.01: real time 0.54 MIXING: cpu time 0.00: real time 0.01 -------------------------------------------- LOOP: cpu time 30.80: real time 8.53 eigenvalue-minimisations : 758 total energy-change (2. order) : 0.1490730E+00 (-0.2318090E-01) number of electron 19.9999964 magnetization -0.0000441 augmentation part 7.3072164 magnetization -0.0004765 Broyden mixing: rms(total) = 0.19925E+00 rms(broyden)= 0.19924E+00 rms(prec ) = 0.25359E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8973 1.8973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.01645157 Ewald energy TEWEN = -1469.66823476 -1/2 Hartree DENC = -1218.23529851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.46384397 PAW double counting = 2223.68489141 -2419.14220766 entropy T*S EENTRO = -0.00445915 eigenvalues EBANDS = -771.14944290 atomic energy EATOM = 3456.84891727 --------------------------------------------------- free energy TOTEN = -3.18553879 eV energy without entropy = -3.18107963 energy(sigma->0) = -3.18330921 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 3) --------------------------------------- POTLOK: cpu time 0.39: real time 0.40 SETDIJ: cpu time 0.03: real time 0.03 EDDAV: cpu time 35.84: real time 9.22 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 1.02: real time 0.54 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 37.29: real time 10.20 eigenvalue-minimisations : 979 total energy-change (2. order) : 0.2828719E-01 (-0.2658967E-01) number of electron 19.9999964 magnetization -0.0000231 augmentation part 7.2075470 magnetization -0.0000596 Broyden mixing: rms(total) = 0.57660E-01 rms(broyden)= 0.57622E-01 rms(prec ) = 0.71237E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1481 1.6934 0.6029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.01645157 Ewald energy TEWEN = -1469.66823476 -1/2 Hartree DENC = -1207.48846607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 129.89870156 PAW double counting = 2214.47287464 -2411.05944469 entropy T*S EENTRO = -0.00448864 eigenvalues EBANDS = -780.17356247 atomic energy EATOM = 3456.84891727 --------------------------------------------------- free energy TOTEN = -3.15725159 eV energy without entropy = -3.15276296 energy(sigma->0) = -3.15500728 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 4) --------------------------------------- POTLOK: cpu time 0.40: real time 0.40 SETDIJ: cpu time 0.03: real time 0.03 EDDAV: cpu time 29.89: real time 7.69 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.84: real time 0.54 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 31.17: real time 8.66 eigenvalue-minimisations : 776 total energy-change (2. order) : 0.1429879E-04 (-0.6402885E-03) number of electron 19.9999964 magnetization -0.0000031 augmentation part 7.2030275 magnetization 0.0000045 Broyden mixing: rms(total) = 0.29177E-01 rms(broyden)= 0.29175E-01 rms(prec ) = 0.34940E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7991 2.5397 1.4288 1.4288 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.01645157 Ewald energy TEWEN = -1469.66823476 -1/2 Hartree DENC = -1209.14063552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 129.98490446 PAW double counting = 2219.85435832 -2416.28542344 entropy T*S EENTRO = -0.00448583 eigenvalues EBANDS = -778.76308936 atomic energy EATOM = 3456.84891727 --------------------------------------------------- free energy TOTEN = -3.15723730 eV energy without entropy = -3.15275146 energy(sigma->0) = -3.15499438 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 5) --------------------------------------- POTLOK: cpu time 0.39: real time 0.40 SETDIJ: cpu time 0.03: real time 0.03 EDDAV: cpu time 36.66: real time 9.41 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.88: real time 0.54 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 37.97: real time 10.39 eigenvalue-minimisations : 1005 total energy-change (2. order) :-0.2467610E-02 (-0.3892526E-03) number of electron 19.9999964 magnetization 0.0000169 augmentation part 7.1869618 magnetization -0.0000174 Broyden mixing: rms(total) = 0.11679E-01 rms(broyden)= 0.11676E-01 rms(prec ) = 0.14791E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5851 2.7764 1.4663 1.4663 0.6313 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.01645157 Ewald energy TEWEN = -1469.66823476 -1/2 Hartree DENC = -1210.22331822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.02645628 PAW double counting = 2235.17923416 -2430.86962042 entropy T*S EENTRO = -0.00445777 eigenvalues EBANDS = -778.46513301 atomic energy EATOM = 3456.84891727 --------------------------------------------------- free energy TOTEN = -3.15970491 eV energy without entropy = -3.15524714 energy(sigma->0) = -3.15747602 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 6) --------------------------------------- POTLOK: cpu time 0.40: real time 0.40 SETDIJ: cpu time 0.03: real time 0.03 EDDAV: cpu time 30.35: real time 7.79 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.97: real time 0.54 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 31.76: real time 8.77 eigenvalue-minimisations : 790 total energy-change (2. order) : 0.7264744E-04 (-0.1283750E-04) number of electron 19.9999964 magnetization 0.0000005 augmentation part 7.1861818 magnetization 0.0000048 Broyden mixing: rms(total) = 0.44970E-02 rms(broyden)= 0.44966E-02 rms(prec ) = 0.57060E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4401 2.7129 1.5032 1.5032 0.8584 0.6229 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.01645157 Ewald energy TEWEN = -1469.66823476 -1/2 Hartree DENC = -1210.65738922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.04775038 PAW double counting = 2236.73399509 -2432.31083555 entropy T*S EENTRO = -0.00445749 eigenvalues EBANDS = -778.16582953 atomic energy EATOM = 3456.84891727 --------------------------------------------------- free energy TOTEN = -3.15963226 eV energy without entropy = -3.15517476 energy(sigma->0) = -3.15740351 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 7) --------------------------------------- POTLOK: cpu time 0.40: real time 0.40 SETDIJ: cpu time 0.03: real time 0.03 EDDAV: cpu time 32.77: real time 8.43 DOS: cpu time 0.01: real time 0.00 CHARGE: cpu time 0.93: real 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--------------------------------------------------- free energy TOTEN = -3.15962053 eV energy without entropy = -3.15516289 energy(sigma->0) = -3.15739171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 8) --------------------------------------- POTLOK: cpu time 0.39: real time 0.40 SETDIJ: cpu time 0.03: real time 0.03 EDDAV: cpu time 19.77: real time 5.10 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 20.20: real time 5.53 eigenvalue-minimisations : 430 total energy-change (2. order) : 0.1694854E-05 (-0.4236266E-06) number of electron 19.9999964 magnetization -0.0000142 augmentation part 7.1871732 magnetization 0.0000057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.01645157 Ewald energy TEWEN = -1469.66823476 -1/2 Hartree DENC = -1210.93176350 -exchange 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reached ---------------------------------------- CHARGE: cpu time 0.66: real time 0.54 FORLOC: cpu time 0.01: real time 0.01 FORNL : cpu time 9.01: real time 2.33 STRESS: cpu time 27.33: real time 6.96 FORHAR: cpu time 0.04: real time 0.04 MIXING: cpu time 0.01: real time 0.01 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 64.01645 64.01645 64.01645 Ewald -491.32006 -491.32005 -487.02915 0.00000 0.00000 0.00000 Hartree 401.65776 401.65777 407.57544 0.00000 0.00000 0.00000 E(xc) -138.28499 -138.28502 -138.26812 -0.00003 0.00000 0.00000 Local 28.28117 28.28113 16.77003 -0.00001 0.00000 0.00000 n-local -342.26691 -342.76757 -342.40709 3.09854 -0.41066 -0.41518 augment 40.31914 40.31917 40.49304 0.00001 0.00000 0.00000 Kinetic 438.33332 437.21625 438.77978 6.22863 -1.37065 -1.17072 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -0.07300 -0.07300 -0.06962 0.00000 0.00000 0.00000 in kB -2.58068 -2.58068 -2.46105 0.00000 0.00000 0.00000 external pressure = -2.54 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 800.00 volume of cell : 45.32 direct lattice vectors reciprocal lattice vectors 3.182033005 0.000000000 0.000000000 0.314264496 0.181440692 0.000000000 -1.591016502 2.755721418 0.000000000 0.000000000 0.362881383 0.000000000 0.000000000 0.000000000 5.168435881 0.000000000 0.000000000 0.193482133 length of vectors 3.182033005 3.182033005 5.168435881 0.362881383 0.362881383 0.193482133 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.493E-05 -.151E-03 0.109E-10 -.173E-05 -.210E-05 -.186E-13 -.173E-17 0.867E-18 0.000E+00 0.376E-08 -.199E-07 0.144E-12 0.254E-03 0.151E-03 -.191E-10 0.173E-05 0.210E-05 0.185E-13 0.870E-22 -.867E-18 -.108E-18 0.282E-07 0.199E-07 0.556E-13 ----------------------------------------------------------------------------------------------- 0.259E-03 -.105E-10 -.828E-11 0.671E-14 0.166E-14 -.208E-16 -.173E-17 0.699E-25 -.108E-18 0.319E-07 -.584E-12 0.200E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 1.83715 1.29211 0.000000 0.000000 0.000000 1.59102 0.91857 3.87633 0.000000 0.000000 0.000000 ----------------------------------------------------------------------------------- total drift: 0.000259 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3.159619 eV energy without entropy= -3.155161 energy(sigma->0) = -3.157390 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Energy = 0.6194930E-02-0.619E-02 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Ewald = 0.1350154E+02-0.135E+02 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.42: real time 0.42 -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: -0.006195 1 .order -0.006248 -0.010514 -0.001982 (g-gl).g = 0.105E-01 g.g = 0.105E-01 gl.gl = 0.000E+00 g(Force) = 0.719E-42 g(Stress)= 0.105E-01 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 1.24375 (harmonic = 1.23235) maximal distance =0.00000000 next E = -3.159860 (d E = -0.00644) -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.02: real time 0.02 FEWALD: cpu time 0.00: real time 0.00 GENKIN: cpu time 0.02: real time 0.02 ORTHCH: cpu time 3.08: real time 0.79 LOOP+: cpu time 303.46: real time 83.45 ----------------------------------------- Iteration 3( 1) --------------------------------------- POTLOK: cpu time 0.57: real time 0.40 SETDIJ: cpu time 0.03: real time 0.03 EDDAV: cpu time 37.23: real time 9.57 DOS: cpu time 0.01: real time 0.00 CHARGE: cpu time 0.73: real time 0.54 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 38.58: real time 10.54 eigenvalue-minimisations : 1028 total energy-change (2. order) :-0.1038757E-01 (-0.2654544E-01) number of electron 19.9999949 magnetization 0.0000019 augmentation part 7.2113325 magnetization 0.0000335 Broyden mixing: rms(total) = 0.10166E+00 rms(broyden)= 0.10165E+00 rms(prec ) = 0.13029E+00 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.45238332 Ewald energy TEWEN = -1472.99731246 -1/2 Hartree DENC = -1213.65894789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.34423888 PAW double counting = 2237.48717282 -2432.97087635 entropy T*S EENTRO = -0.00449947 eigenvalues EBANDS = -772.67108422 atomic energy EATOM = 3456.84891727 --------------------------------------------------- free energy TOTEN = -3.17000810 eV energy without entropy = -3.16550864 energy(sigma->0) = -3.16775837 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 2) --------------------------------------- POTLOK: cpu time 0.40: real time 0.40 SETDIJ: cpu time 0.03: real time 0.03 EDDAV: cpu time 30.28: real time 7.82 DOS: cpu time 0.01: real time 0.00 CHARGE: cpu time 0.76: real time 0.54 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 31.49: real time 8.80 eigenvalue-minimisations : 792 total energy-change (2. order) : 0.8537781E-02 (-0.1611425E-02) number of electron 19.9999949 magnetization 0.0000228 augmentation part 7.2156896 magnetization -0.0002296 Broyden mixing: rms(total) = 0.49312E-01 rms(broyden)= 0.49310E-01 rms(prec ) = 0.62854E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9373 1.9373 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.45238332 Ewald energy TEWEN = -1472.99731246 -1/2 Hartree DENC = -1210.69379746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.18273484 PAW double counting = 2234.98768666 -2430.43305650 entropy T*S EENTRO = -0.00448702 eigenvalues EBANDS = -775.50453896 atomic energy EATOM = 3456.84891727 --------------------------------------------------- free energy TOTEN = -3.16147032 eV energy without entropy = -3.15698330 energy(sigma->0) = -3.15922681 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 3) --------------------------------------- POTLOK: cpu time 0.39: real time 0.40 SETDIJ: cpu time 0.03: real time 0.03 EDDAV: cpu time 36.15: real time 9.28 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.60: real time 0.54 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 37.18: real time 10.26 eigenvalue-minimisations : 986 total energy-change (2. order) : 0.1809780E-02 (-0.1583007E-02) number of electron 19.9999950 magnetization -0.0000156 augmentation part 7.1913655 magnetization -0.0000326 Broyden mixing: rms(total) = 0.15013E-01 rms(broyden)= 0.15004E-01 rms(prec ) = 0.18569E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1593 1.7179 0.6006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.45238332 Ewald energy TEWEN = -1472.99731246 -1/2 Hartree DENC = -1207.97320984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.03956839 PAW double counting = 2232.51020155 -2428.25259605 entropy T*S EENTRO = -0.00446784 eigenvalues EBANDS = -777.78314489 atomic energy EATOM = 3456.84891727 --------------------------------------------------- free energy TOTEN = -3.15966054 eV energy without entropy = -3.15519270 energy(sigma->0) = -3.15742662 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 4) --------------------------------------- POTLOK: cpu time 0.40: real time 0.40 SETDIJ: cpu time 0.03: real time 0.03 EDDAV: cpu time 29.51: real time 7.59 DOS: cpu time 0.01: real time 0.00 CHARGE: cpu time 0.69: real time 0.54 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 30.64: real time 8.57 eigenvalue-minimisations : 762 total energy-change (2. order) : 0.1898423E-04 (-0.4062973E-04) number of electron 19.9999950 magnetization 0.0000312 augmentation part 7.1903504 magnetization 0.0000272 Broyden mixing: rms(total) = 0.71901E-02 rms(broyden)= 0.71896E-02 rms(prec ) = 0.85968E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1541 1.7364 0.8630 0.8630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.45238332 Ewald energy TEWEN = -1472.99731246 -1/2 Hartree DENC = -1208.41853442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.06290137 PAW double counting = 2233.86455898 -2429.56750239 entropy T*S EENTRO = -0.00446724 eigenvalues EBANDS = -777.40058600 atomic energy EATOM = 3456.84891727 --------------------------------------------------- free energy TOTEN = -3.15964156 eV energy without entropy = -3.15517432 energy(sigma->0) = -3.15740794 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 5) --------------------------------------- POTLOK: cpu time 0.40: real time 0.40 SETDIJ: cpu time 0.03: real time 0.03 EDDAV: cpu time 34.86: real time 8.93 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.98: real time 0.54 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 36.27: real time 9.91 eigenvalue-minimisations : 939 total energy-change (2. order) :-0.1004976E-03 (-0.6140571E-05) number of electron 19.9999950 magnetization 0.0000283 augmentation part 7.1887140 magnetization 0.0000097 Broyden mixing: rms(total) = 0.41578E-02 rms(broyden)= 0.41576E-02 rms(prec ) = 0.50203E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5802 2.8048 1.4405 1.4405 0.6350 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.45238332 Ewald energy TEWEN = -1472.99731246 -1/2 Hartree DENC = -1208.57586742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.06931543 PAW double counting = 2235.89685355 -2431.50653315 entropy T*S EENTRO = -0.00446288 eigenvalues EBANDS = -777.34303572 atomic energy EATOM = 3456.84891727 --------------------------------------------------- free energy TOTEN = -3.15974206 eV energy without entropy = -3.15527918 energy(sigma->0) = -3.15751062 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 6) --------------------------------------- POTLOK: cpu time 0.40: real time 0.40 SETDIJ: cpu time 0.03: real time 0.03 EDDAV: cpu time 33.81: real time 8.68 DOS: cpu time 0.01: real time 0.00 CHARGE: cpu time 0.80: real time 0.54 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 35.06: real time 9.66 eigenvalue-minimisations : 906 total energy-change (2. order) :-0.2557661E-04 (-0.7005575E-05) number of electron 19.9999950 magnetization 0.0000062 augmentation part 7.1864819 magnetization 0.0000243 Broyden mixing: rms(total) = 0.13787E-02 rms(broyden)= 0.13784E-02 rms(prec ) = 0.17603E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4469 2.6990 1.5017 1.5017 0.8697 0.6627 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.45238332 Ewald energy TEWEN = -1472.99731246 -1/2 Hartree DENC = -1208.75042364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.07667332 PAW double counting = 2237.79756801 -2433.31258922 entropy T*S EENTRO = -0.00445935 eigenvalues EBANDS = -777.27052488 atomic energy EATOM = 3456.84891727 --------------------------------------------------- free energy TOTEN = -3.15976763 eV energy without entropy = -3.15530829 energy(sigma->0) = -3.15753796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 7) --------------------------------------- POTLOK: cpu time 0.40: real time 0.40 SETDIJ: cpu time 0.03: real time 0.03 EDDAV: cpu time 19.05: real time 4.89 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 19.47: real time 5.32 eigenvalue-minimisations : 402 total energy-change (2. order) : 0.1063417E-05 (-0.1240847E-06) number of electron 19.9999950 magnetization 0.0000062 augmentation part 7.1864819 magnetization 0.0000243 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.45238332 Ewald energy TEWEN = -1472.99731246 -1/2 Hartree DENC = -1208.79512225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.07885668 PAW 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CHARGE: cpu time 0.58: real time 0.54 FORLOC: cpu time 0.01: real time 0.01 FORNL : cpu time 9.20: real time 2.34 STRESS: cpu time 27.33: real time 6.97 FORHAR: cpu time 0.04: real time 0.04 MIXING: cpu time 0.01: real time 0.01 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 64.45238 64.45238 64.45238 Ewald -492.38774 -492.38773 -488.22287 0.00000 0.00000 0.00000 Hartree 401.00638 401.00638 406.83541 0.00000 0.00000 0.00000 E(xc) -138.30192 -138.30195 -138.28509 -0.00003 0.00000 0.00000 Local 29.59078 29.59075 18.29147 -0.00001 0.00000 0.00000 n-local -342.35235 -342.85556 -342.47887 3.12367 -0.41373 -0.41835 augment 40.31471 40.31472 40.49035 0.00001 0.00001 0.00000 Kinetic 438.50258 437.38698 438.94867 6.24256 -1.37848 -1.17604 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 0.01540 0.01540 0.03144 0.00000 0.00000 0.00000 in kB 0.54803 0.54803 1.11899 0.00000 0.00000 0.00000 external pressure = 0.74 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 800.00 volume of cell : 45.01 direct lattice vectors reciprocal lattice vectors 3.174606543 0.000000000 0.000000000 0.314999666 0.181865142 0.000000000 -1.587303271 2.749289913 0.000000000 0.000000000 0.363730284 0.000000000 0.000000000 0.000000000 5.157524444 0.000000000 0.000000000 0.193891471 length of vectors 3.174606543 3.174606543 5.157524444 0.363730284 0.363730284 0.193891471 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.493E-05 -.151E-03 0.109E-10 -.173E-05 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without entropy= -3.155307 energy(sigma->0) = -3.157537 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Energy = 0.1477295E-03-0.148E-03 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Ewald = 0.3329078E+01-0.333E+01 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.42: real time 0.42 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- reached required accuracy - stopping structural energy minimisation writing wavefunctions LOOP+: cpu time 266.48: real time 73.55 4ORBIT: cpu time 0.00: real time 0.00 total amount of memory used by VASP on root node 66397. kBytes ======================================================================== base : 30000. kBytes nonlr-proj: 805. kBytes fftplans : 6024. kBytes grid : 15355. kBytes one-center: 32. kBytes wavefun : 14181. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 1047.617 User time (sec): 1016.132 System time (sec): 31.486 Elapsed time (sec): 286.934 Maximum memory used (kb): 104792. Average memory used (kb): 0. Minor page faults: 46572 Major page faults: 6 Voluntary context switches: 6005