vasp.5.2.12 11Nov11 complex executed on LinuxIFC date 2012.10.03 21:58:36 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] = [ 19.68, 49.53] = [108.43,686.86] Ry Optimized for a Real-space Cutoff 0.89 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 13 19.678 8.730 0.28E-04 0.22E-04 0.29E-05 0 13 19.678 8.910 0.37E-04 0.31E-04 0.42E-05 1 13 19.678 2.513 0.40E-05 0.19E-05 0.22E-06 1 13 19.678 3.341 0.17E-04 0.64E-05 0.14E-05 2 12 19.678 3.683 0.18E-03 0.36E-03 0.17E-04 PAW_PBE Mg_sv 12Apr2007 : energy of atom 1 EATOM=-1728.4457 kinetic energy error for atom= 0.0017 (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 = 3.1809061713 C/A-ratio = 1.6222485898 Lattice vectors: A1 = ( 3.1809061714, 0.0000000000, 0.0000000000) A2 = ( -1.5904530857, 2.7547455514, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 5.1602205506) 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 0.078594 0.045376 0.000000 6.000000 0.157188 0.090752 0.000000 3.000000 0.078594 0.136129 0.000000 6.000000 0.000000 0.000000 0.048448 2.000000 0.078594 0.045376 0.048448 12.000000 0.157188 0.090752 0.048448 6.000000 0.078594 0.136129 0.048448 12.000000 0.000000 0.000000 0.096895 1.000000 0.078594 0.045376 0.096895 6.000000 0.157188 0.090752 0.096895 3.000000 0.078594 0.136129 0.096895 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 = 112000 max r-space proj IRMAX = 7328 max aug-charges IRDMAX= 6184 dimension x,y,z NGX = 40 NGY = 40 NGZ = 70 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 20.91, 20.91, 22.55 a.u. NGXF,Y,Z is equivalent to a cutoff of 25.09, 25.09, 22.55 a.u. I would recommend the setting: dimension x,y,z NGX = 40 NGY = 40 NGZ = 65 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 = 1500.0 eV 110.25 Ry 10.50 a.u. 10.05 10.05 16.30*2*pi/ulx,y,z ENINI = 1500.0 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= -0.231E-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. = 22.61 152.57 Fermi-wavevector in a.u.,A,eV,Ry = 1.247339 2.357130 21.168699 1.555855 Thomas-Fermi vector in A = 2.381476 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 : 1500.00 volume of cell : 45.22 direct lattice vectors reciprocal lattice vectors 3.180906171 0.000000000 0.000000000 0.314375824 0.181504967 0.000000000 -1.590453086 2.754745551 0.000000000 0.000000000 0.363009934 0.000000000 0.000000000 0.000000000 5.160220551 0.000000000 0.000000000 0.193790167 length of vectors 3.180906171 3.180906171 5.160220551 0.363009934 0.363009934 0.193790167 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.016 0.07859396 0.04537624 0.00000000 0.094 0.15718791 0.09075248 0.00000000 0.047 0.07859396 0.13612873 0.00000000 0.094 0.00000000 0.00000000 0.04844754 0.031 0.07859396 0.04537624 0.04844754 0.188 0.15718791 0.09075248 0.04844754 0.094 0.07859396 0.13612873 0.04844754 0.188 0.00000000 0.00000000 0.09689508 0.016 0.07859396 0.04537624 0.09689508 0.094 0.15718791 0.09075248 0.09689508 0.047 0.07859396 0.13612873 0.09689508 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 1.83649709 1.29005514 1.59045299 0.91824846 3.87016541 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.00000.00000.0000 plane waves: 5931 k-point 2 : 0.25000.00000.0000 plane waves: 5949 k-point 3 : 0.50000.00000.0000 plane waves: 5980 k-point 4 : 0.25000.25000.0000 plane waves: 5984 k-point 5 : 0.00000.00000.2500 plane waves: 5925 k-point 6 : 0.25000.00000.2500 plane waves: 5952 k-point 7 : 0.50000.00000.2500 plane waves: 5946 k-point 8 : 0.25000.25000.2500 plane waves: 5989 k-point 9 : 0.00000.00000.5000 plane waves: 5984 k-point 10 : 0.25000.00000.5000 plane waves: 5956 k-point 11 : 0.50000.00000.5000 plane waves: 5972 k-point 12 : 0.25000.25000.5000 plane waves: 5966 maximum and minimum number of plane-waves per node : 5989 5925 maximum number of plane-waves: 5989 maximum index in each direction: IXMAX= 10 IYMAX= 10 IZMAX= 16 IXMIN= -10 IYMIN= -10 IZMIN= -16 WARNING: aliasing errors must be expected set NGX to 42 to avoid them WARNING: aliasing errors must be expected set NGY to 42 to avoid them NGZ is ok and might be reduce to 66 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 94571. kBytes ======================================================================== base : 30000. kBytes nonlr-proj: 1868. kBytes fftplans : 7144. kBytes grid : 20881. kBytes one-center: 32. kBytes wavefun : 34646. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 21 NGY = 21 NGZ = 33 (NGX = 48 NGY = 48 NGZ = 70) gives a total of 14553 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 7080 Maximum index for augmentation-charges 5828 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.498 Maximum number of real-space cells 3x 3x 2 Maximum number of reciprocal cells 3x 3x 4 FEWALD: cpu time 0.01: real time 0.00 ----------------------------------------- Iteration 1( 1) --------------------------------------- POTLOK: cpu time 0.72: real time 0.50 SETDIJ: cpu time 0.04: real time 0.04 EDDAV: cpu time 81.12: real time 22.21 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 81.90: real time 22.76 eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3098498E+03 (-0.2223791E+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 = 64.16380479 Ewald energy TEWEN = -1470.79115014 -1/2 Hartree DENC = -1237.59934348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 131.35279181 PAW double counting = 2379.29824340 -2557.18617214 entropy T*S EENTRO = -0.00289671 eigenvalues EBANDS = -456.27351557 atomic energy EATOM = 3456.88798815 --------------------------------------------------- free energy TOTEN = 309.84975011 eV energy without entropy = 309.85264682 energy(sigma->0) = 309.85119846 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- EDDAV: cpu time 84.16: real time 23.01 DOS: cpu time 0.01: real time 0.00 -------------------------------------------- LOOP: cpu time 84.19: real time 23.02 eigenvalue-minimisations : 755 total energy-change (2. order) :-0.2839130E+03 (-0.2801855E+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 = 64.16380479 Ewald energy TEWEN = -1470.79115014 -1/2 Hartree DENC = -1237.59934348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 131.35279181 PAW double counting = 2379.29824340 -2557.18617214 entropy T*S EENTRO = -0.00285462 eigenvalues EBANDS = -740.18654513 atomic energy EATOM = 3456.88798815 --------------------------------------------------- free energy TOTEN = 25.93676264 eV energy without entropy = 25.93961726 energy(sigma->0) = 25.93818995 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- EDDAV: cpu time 135.08: real time 36.96 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 135.11: real time 36.97 eigenvalue-minimisations : 1356 total energy-change (2. order) :-0.2594832E+02 (-0.2577177E+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 = 64.16380479 Ewald energy TEWEN = -1470.79115014 -1/2 Hartree DENC = -1237.59934348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 131.35279181 PAW double counting = 2379.29824340 -2557.18617214 entropy T*S EENTRO = -0.00358238 eigenvalues EBANDS = -766.13413544 atomic energy EATOM = 3456.88798815 --------------------------------------------------- free energy TOTEN = -0.01155544 eV energy without entropy = -0.00797306 energy(sigma->0) = -0.00976425 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- EDDAV: cpu time 86.48: real time 23.84 DOS: cpu time 0.01: real time 0.00 -------------------------------------------- LOOP: cpu time 86.51: real time 23.85 eigenvalue-minimisations : 784 total energy-change (2. order) :-0.2261862E+01 (-0.2253529E+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 = 64.16380479 Ewald energy TEWEN = -1470.79115014 -1/2 Hartree DENC = -1237.59934348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 131.35279181 PAW double counting = 2379.29824340 -2557.18617214 entropy T*S EENTRO = -0.00949089 eigenvalues EBANDS = -768.39008874 atomic energy EATOM = 3456.88798815 --------------------------------------------------- free energy TOTEN = -2.27341724 eV energy without entropy = -2.26392636 energy(sigma->0) = -2.26867180 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- EDDAV: cpu time 115.03: real time 31.44 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 2.40: real time 2.17 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 117.46: real time 33.63 eigenvalue-minimisations : 1114 total energy-change (2. order) :-0.1548453E+00 (-0.1548162E+00) number of electron 19.9999956 magnetization 0.2446894 augmentation part 7.2028462 magnetization 0.0428907 Broyden mixing: rms(total) = 0.14338E+01 rms(broyden)= 0.14338E+01 rms(prec ) = 0.14659E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.16380479 Ewald energy TEWEN = -1470.79115014 -1/2 Hartree DENC = -1237.59934348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 131.35279181 PAW double counting = 2379.29824340 -2557.18617214 entropy T*S EENTRO = -0.00935993 eigenvalues EBANDS = -768.54506499 atomic energy EATOM = 3456.88798815 --------------------------------------------------- free energy TOTEN = -2.42826253 eV energy without entropy = -2.41890261 energy(sigma->0) = -2.42358257 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- POTLOK: cpu time 0.40: real time 0.41 SETDIJ: cpu time 0.03: real time 0.03 EDDAV: cpu time 104.33: real time 28.57 DOS: cpu time 0.02: real time 0.00 CHARGE: cpu time 2.57: real time 2.30 MIXING: cpu time 0.02: real time 0.01 -------------------------------------------- LOOP: cpu time 107.36: real time 31.32 eigenvalue-minimisations : 1001 total energy-change (2. order) :-0.5394809E+00 (-0.4300227E-01) number of electron 19.9999956 magnetization 0.2228618 augmentation part 7.1859916 magnetization -0.0274609 Broyden mixing: rms(total) = 0.63009E+00 rms(broyden)= 0.63009E+00 rms(prec ) = 0.65427E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7016 0.7016 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.16380479 Ewald energy TEWEN = -1470.79115014 -1/2 Hartree DENC = -1226.74930699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.76591926 PAW double counting = 2319.53335046 -2504.46848021 entropy T*S EENTRO = -0.00776958 eigenvalues EBANDS = -772.30209920 atomic energy EATOM = 3456.88798815 --------------------------------------------------- free energy TOTEN = -2.96774345 eV energy without entropy = -2.95997388 energy(sigma->0) = -2.96385866 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- POTLOK: cpu time 0.40: real time 0.41 SETDIJ: cpu time 0.03: real time 0.03 EDDAV: cpu time 84.42: real time 23.00 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 2.60: real time 2.18 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 87.47: real time 25.64 eigenvalue-minimisations : 762 total energy-change (2. order) :-0.1801015E+00 (-0.8391533E-02) number of electron 19.9999956 magnetization -0.0479459 augmentation part 7.1950037 magnetization -0.1106177 Broyden mixing: rms(total) = 0.16478E+00 rms(broyden)= 0.16478E+00 rms(prec ) = 0.21217E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0098 1.3379 0.6817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.16380479 Ewald energy TEWEN = -1470.79115014 -1/2 Hartree DENC = -1222.24200851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.49199014 PAW double counting = 2295.26959572 -2483.21649898 entropy T*S EENTRO = -0.00693166 eigenvalues EBANDS = -773.70463450 atomic energy EATOM = 3456.88798815 --------------------------------------------------- free energy TOTEN = -3.14784498 eV energy without entropy = -3.14091332 energy(sigma->0) = -3.14437915 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- POTLOK: cpu time 0.41: real time 0.41 SETDIJ: cpu time 0.03: real time 0.03 EDDAV: cpu time 88.61: real time 24.39 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 2.64: real time 2.27 MIXING: cpu time 0.02: real time 0.01 -------------------------------------------- LOOP: cpu time 91.71: real time 27.11 eigenvalue-minimisations : 818 total energy-change (2. order) : 0.2442249E-02 (-0.4018148E-02) number of electron 19.9999956 magnetization -0.0728048 augmentation part 7.1918953 magnetization -0.0354620 Broyden mixing: rms(total) = 0.64898E-01 rms(broyden)= 0.64898E-01 rms(prec ) = 0.73644E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1347 2.0395 0.7334 0.6312 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.16380479 Ewald energy TEWEN = -1470.79115014 -1/2 Hartree DENC = -1213.13407574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.15925738 PAW double counting = 2247.60532324 -2441.55442848 entropy T*S EENTRO = -0.00435777 eigenvalues EBANDS = -776.47776417 atomic energy EATOM = 3456.88798815 --------------------------------------------------- free energy TOTEN = -3.14540274 eV energy without entropy = -3.14104497 energy(sigma->0) = -3.14322385 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- POTLOK: cpu time 0.40: real time 0.41 SETDIJ: cpu time 0.03: real time 0.03 EDDAV: cpu time 98.08: real time 26.88 DOS: cpu time 0.01: real time 0.00 CHARGE: cpu time 2.62: real time 2.25 MIXING: cpu time 0.02: real time 0.02 -------------------------------------------- LOOP: cpu time 101.16: real time 29.59 eigenvalue-minimisations : 927 total energy-change (2. order) :-0.5188553E-02 (-0.2443539E-03) number of electron 19.9999956 magnetization -0.0171287 augmentation part 7.1876767 magnetization 0.0019528 Broyden mixing: rms(total) = 0.13088E-01 rms(broyden)= 0.13088E-01 rms(prec ) = 0.17799E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1735 2.2861 1.0383 0.7031 0.6665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.16380479 Ewald energy TEWEN = -1470.79115014 -1/2 Hartree DENC = -1210.92771127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.08171842 PAW double counting = 2237.45450275 -2432.77810958 entropy T*S EENTRO = -0.00426676 eigenvalues EBANDS = -777.23736765 atomic energy EATOM = 3456.88798815 --------------------------------------------------- free energy TOTEN = -3.15059129 eV energy without entropy = -3.14632453 energy(sigma->0) = -3.14845791 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- POTLOK: cpu time 0.41: real time 0.41 SETDIJ: cpu time 0.03: real time 0.03 EDDAV: cpu time 95.11: real time 26.12 DOS: cpu time 0.01: real time 0.00 CHARGE: cpu time 2.61: real time 2.31 MIXING: cpu time 0.02: real time 0.02 -------------------------------------------- LOOP: cpu time 98.19: real time 28.89 eigenvalue-minimisations : 889 total energy-change (2. order) :-0.7892730E-03 (-0.1706302E-03) number of electron 19.9999956 magnetization 0.0102599 augmentation part 7.1863697 magnetization 0.0145504 Broyden mixing: rms(total) = 0.47456E-02 rms(broyden)= 0.47456E-02 rms(prec ) = 0.81596E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2144 2.3083 1.5114 0.8786 0.7043 0.6695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.16380479 Ewald energy TEWEN = -1470.79115014 -1/2 Hartree DENC = -1210.56553338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.07323324 PAW double counting = 2237.14952318 -2432.61059343 entropy T*S EENTRO = -0.00438744 eigenvalues EBANDS = -777.45426553 atomic energy EATOM = 3456.88798815 --------------------------------------------------- free energy TOTEN = -3.15138056 eV energy without entropy = -3.14699312 energy(sigma->0) = -3.14918684 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- POTLOK: cpu time 0.41: real time 0.41 SETDIJ: cpu time 0.02: real time 0.03 EDDAV: cpu time 94.12: real time 25.88 DOS: cpu time 0.01: real time 0.00 CHARGE: cpu time 2.35: real time 2.20 MIXING: cpu time 0.02: real time 0.02 -------------------------------------------- LOOP: cpu time 96.93: real time 28.54 eigenvalue-minimisations : 874 total energy-change (2. order) : 0.8527061E-05 (-0.1274005E-04) number of electron 19.9999956 magnetization 0.0034447 augmentation part 7.1857685 magnetization 0.0002495 Broyden mixing: rms(total) = 0.25741E-02 rms(broyden)= 0.25741E-02 rms(prec ) = 0.35369E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1704 2.3206 1.5990 0.9403 0.6507 0.7161 0.7958 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.16380479 Ewald energy TEWEN = -1470.79115014 -1/2 Hartree DENC = -1210.37243195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.07067646 PAW double counting = 2237.63975287 -2433.12694869 entropy T*S EENTRO = -0.00439165 eigenvalues EBANDS = -777.61867187 atomic energy EATOM = 3456.88798815 --------------------------------------------------- free energy TOTEN = -3.15137203 eV energy without entropy = -3.14698038 energy(sigma->0) = -3.14917621 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- POTLOK: cpu time 0.40: real time 0.41 SETDIJ: cpu time 0.03: real time 0.03 EDDAV: cpu time 75.92: real time 20.72 DOS: cpu time 0.01: real time 0.00 CHARGE: cpu time 2.52: real time 2.28 MIXING: cpu time 0.02: real time 0.02 -------------------------------------------- LOOP: cpu time 78.90: real time 23.46 eigenvalue-minimisations : 654 total energy-change (2. order) :-0.1445243E-04 (-0.4550689E-05) number of electron 19.9999956 magnetization -0.0000891 augmentation part 7.1853873 magnetization -0.0011079 Broyden mixing: rms(total) = 0.12707E-02 rms(broyden)= 0.12707E-02 rms(prec ) = 0.14487E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3381 2.4849 2.4849 1.4992 0.8673 0.7025 0.7025 0.6255 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.16380479 Ewald energy TEWEN = -1470.79115014 -1/2 Hartree DENC = -1210.27431956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.06893543 PAW double counting = 2237.79468347 -2433.29633024 entropy T*S EENTRO = -0.00439334 eigenvalues EBANDS = -777.70060506 atomic energy EATOM = 3456.88798815 --------------------------------------------------- free energy TOTEN = -3.15138649 eV energy without entropy = -3.14699315 energy(sigma->0) = -3.14918982 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- POTLOK: cpu time 0.41: real time 0.41 SETDIJ: cpu time 0.02: real time 0.03 EDDAV: cpu time 61.69: real time 16.93 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 2.39: real time 2.33 MIXING: cpu time 0.02: real time 0.02 -------------------------------------------- LOOP: cpu time 64.54: real time 19.72 eigenvalue-minimisations : 486 total energy-change (2. order) :-0.1038041E-04 (-0.7404046E-06) number of electron 19.9999956 magnetization 0.0000171 augmentation part 7.1852695 magnetization 0.0000839 Broyden mixing: rms(total) = 0.51078E-03 rms(broyden)= 0.51078E-03 rms(prec ) = 0.53519E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2863 2.6284 2.5803 1.4783 0.9132 0.7445 0.7161 0.6206 0.6090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.16380479 Ewald energy TEWEN = -1470.79115014 -1/2 Hartree DENC = -1210.25779812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.06919226 PAW double counting = 2238.03150131 -2433.51916864 entropy T*S EENTRO = -0.00439425 eigenvalues EBANDS = -777.73137222 atomic energy EATOM = 3456.88798815 --------------------------------------------------- free energy TOTEN = -3.15139687 eV energy without entropy = -3.14700262 energy(sigma->0) = -3.14919974 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- POTLOK: cpu time 0.40: real time 0.41 SETDIJ: cpu time 0.03: real time 0.03 EDDAV: cpu time 58.00: real time 16.03 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 58.44: real time 16.48 eigenvalue-minimisations : 444 total energy-change (2. order) :-0.9297355E-07 (-0.9173154E-07) number of electron 19.9999956 magnetization 0.0000171 augmentation part 7.1852695 magnetization 0.0000839 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.16380479 Ewald energy TEWEN = -1470.79115014 -1/2 Hartree DENC = -1210.26946491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.06964524 PAW double counting = 2238.10087802 -2433.58019109 entropy T*S EENTRO = -0.00439420 eigenvalues EBANDS = -777.72851282 atomic energy EATOM = 3456.88798815 --------------------------------------------------- free energy TOTEN = -3.15139696 eV energy without entropy = -3.14700276 energy(sigma->0) = 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YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 64.16380 64.16380 64.16380 Ewald -491.94516 -491.94515 -486.90186 0.00000 0.00000 0.00000 Hartree 401.28774 401.28774 407.70100 0.00000 0.00000 0.00000 E(xc) -138.29633 -138.29637 -138.27904 -0.00003 0.00000 0.00000 Local 29.14121 29.14118 16.39231 -0.00001 0.00000 0.00000 n-local -342.40897 -342.91428 -342.58911 3.10887 -0.41134 -0.41607 augment 40.31628 40.31627 40.49150 0.00000 0.00000 -0.00001 Kinetic 438.53947 437.42307 439.01553 6.22605 -1.37204 -1.17192 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -0.01284 -0.01284 -0.00586 0.00000 0.00000 0.00000 in kB -0.45499 -0.45499 -0.20777 0.00000 0.00000 0.00000 external pressure = -0.37 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 1500.00 volume of cell : 45.22 direct lattice vectors reciprocal lattice vectors 3.180906171 0.000000000 0.000000000 0.314375824 0.181504967 0.000000000 -1.590453086 2.754745551 0.000000000 0.000000000 0.363009934 0.000000000 0.000000000 0.000000000 5.160220551 0.000000000 0.000000000 0.193790167 length of vectors 3.180906171 3.180906171 5.160220551 0.363009934 0.363009934 0.193790167 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.494E-05 -.151E-03 0.110E-10 -.174E-05 -.211E-05 -.167E-13 -.173E-17 -.347E-17 -.271E-19 0.505E-08 0.459E-07 -.748E-13 0.254E-03 0.151E-03 -.193E-10 0.174E-05 0.211E-05 0.167E-13 0.173E-17 0.347E-17 0.271E-19 -.702E-07 -.459E-07 0.277E-12 ----------------------------------------------------------------------------------------------- 0.259E-03 -.110E-10 -.834E-11 0.457E-15 -.707E-14 0.000E+00 0.000E+00 0.000E+00 0.000E+00 -.651E-07 -.483E-12 0.202E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 1.83650 1.29006 0.000000 0.000000 0.000000 1.59045 0.91825 3.87017 0.000000 0.000000 0.000000 ----------------------------------------------------------------------------------- total drift: 0.000258 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3.151397 eV energy without entropy= -3.147003 energy(sigma->0) = -3.149200 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.63: real time 0.63 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- reached required accuracy - stopping structural energy minimisation writing wavefunctions LOOP+: cpu time 1406.42: real time 404.45 4ORBIT: cpu time 0.00: real time 0.00 total amount of memory used by VASP on root node 94571. kBytes ======================================================================== base : 30000. kBytes nonlr-proj: 1868. kBytes fftplans : 7144. kBytes grid : 20881. kBytes one-center: 32. kBytes wavefun : 34646. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 1417.453 User time (sec): 1357.601 System time (sec): 59.852 Elapsed time (sec): 408.513 Maximum memory used (kb): 168256. Average memory used (kb): 0. Minor page faults: 7902025 Major page faults: 0 Voluntary context switches: 8264