vasp.5.2.12 11Nov11 complex executed on LinuxIFC date 2012.10.03 21:48:31 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] = [ 17.69, 44.22] = [ 87.61,547.56] Ry Optimized for a Real-space Cutoff 0.88 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 12 17.688 8.730 0.43E-04 0.50E-04 0.31E-05 0 12 17.688 8.910 0.58E-04 0.71E-04 0.44E-05 1 11 17.688 2.513 0.77E-05 0.60E-05 0.21E-06 1 11 17.688 3.341 0.40E-04 0.22E-04 0.66E-06 2 11 17.688 3.683 0.38E-03 0.59E-03 0.12E-04 PAW_PBE Mg_sv 12Apr2007 : energy of atom 1 EATOM=-1728.4457 kinetic energy error for atom= 0.0038 (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 = 3.1861634146 C/A-ratio = 1.6251419661 Lattice vectors: A1 = ( 3.1861634147, 0.0000000000, 0.0000000000) A2 = ( -1.5930817074, 2.7592984577, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 5.1779678760) 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 0.078464 0.045301 0.000000 6.000000 0.156929 0.090603 0.000000 3.000000 0.078464 0.135904 0.000000 6.000000 0.000000 0.000000 0.048281 2.000000 0.078464 0.045301 0.048281 12.000000 0.156929 0.090603 0.048281 6.000000 0.078464 0.135904 0.048281 12.000000 0.000000 0.000000 0.096563 1.000000 0.078464 0.045301 0.096563 6.000000 0.156929 0.090603 0.096563 3.000000 0.078464 0.135904 0.096563 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 = 77760 max r-space proj IRMAX = 4970 max aug-charges IRDMAX= 6144 dimension x,y,z NGX = 36 NGY = 36 NGZ = 60 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 18.78, 18.78, 19.26 a.u. NGXF,Y,Z is equivalent to a cutoff of 25.05, 25.05, 22.47 a.u. I would recommend the setting: dimension x,y,z NGX = 36 NGY = 36 NGZ = 59 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 = 1200.0 eV 88.20 Ry 9.39 a.u. 9.00 9.00 14.63*2*pi/ulx,y,z ENINI = 1200.0 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= -0.232E-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. = 22.76 153.60 Fermi-wavevector in a.u.,A,eV,Ry = 1.244542 2.351843 21.073849 1.548884 Thomas-Fermi vector in A = 2.378804 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 : 1200.00 volume of cell : 45.52 direct lattice vectors reciprocal lattice vectors 3.186163415 0.000000000 0.000000000 0.313857097 0.181205479 0.000000000 -1.593081707 2.759298458 0.000000000 0.000000000 0.362410959 0.000000000 0.000000000 0.000000000 5.177967876 0.000000000 0.000000000 0.193125957 length of vectors 3.186163415 3.186163415 5.177967876 0.362410959 0.362410959 0.193125957 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.016 0.07846427 0.04530137 0.00000000 0.094 0.15692855 0.09060274 0.00000000 0.047 0.07846427 0.13590411 0.00000000 0.094 0.00000000 0.00000000 0.04828149 0.031 0.07846427 0.04530137 0.04828149 0.188 0.15692855 0.09060274 0.04828149 0.094 0.07846427 0.13590411 0.04828149 0.188 0.00000000 0.00000000 0.09656298 0.016 0.07846427 0.04530137 0.09656298 0.094 0.15692855 0.09060274 0.09656298 0.047 0.07846427 0.13590411 0.09656298 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 1.83953236 1.29449197 1.59308161 0.91976610 3.88347591 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.00000.00000.0000 plane waves: 4247 k-point 2 : 0.25000.00000.0000 plane waves: 4304 k-point 3 : 0.50000.00000.0000 plane waves: 4308 k-point 4 : 0.25000.25000.0000 plane waves: 4293 k-point 5 : 0.00000.00000.2500 plane waves: 4259 k-point 6 : 0.25000.00000.2500 plane waves: 4284 k-point 7 : 0.50000.00000.2500 plane waves: 4300 k-point 8 : 0.25000.25000.2500 plane waves: 4309 k-point 9 : 0.00000.00000.5000 plane waves: 4278 k-point 10 : 0.25000.00000.5000 plane waves: 4292 k-point 11 : 0.50000.00000.5000 plane waves: 4296 k-point 12 : 0.25000.25000.5000 plane waves: 4308 maximum and minimum number of plane-waves per node : 4309 4247 maximum number of plane-waves: 4309 maximum index in each direction: IXMAX= 8 IYMAX= 8 IZMAX= 14 IXMIN= -9 IYMIN= -9 IZMIN= -15 NGX is ok and might be reduce to 36 NGY is ok and might be reduce to 36 NGZ is ok and might be reduce to 60 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 80981. kBytes ======================================================================== base : 30000. kBytes nonlr-proj: 1260. kBytes fftplans : 6588. kBytes grid : 18132. kBytes one-center: 32. kBytes wavefun : 24969. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 17 NGY = 17 NGZ = 29 (NGX = 48 NGY = 48 NGZ = 70) gives a total of 8381 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 4773 Maximum index for augmentation-charges 5816 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.496 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 0.71: real time 0.55 SETDIJ: cpu time 0.04: real time 0.04 EDDAV: cpu time 52.84: real time 14.03 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 53.60: real time 14.63 eigenvalue-minimisations : 728 total energy-change (2. order) : 0.2738775E+03 (-0.2041597E+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 = 63.73304164 Ewald energy TEWEN = -1467.49771394 -1/2 Hartree DENC = -1239.71388758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 131.33329236 PAW double counting = 2379.29824340 -2557.18617214 entropy T*S EENTRO = -0.00526842 eigenvalues EBANDS = -492.96778001 atomic energy EATOM = 3456.88377099 --------------------------------------------------- free energy TOTEN = 273.87752629 eV energy without entropy = 273.88279470 energy(sigma->0) = 273.88016050 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- EDDAV: cpu time 57.18: real time 15.10 DOS: cpu time 0.01: real time 0.00 -------------------------------------------- LOOP: cpu time 57.20: real time 15.11 eigenvalue-minimisations : 804 total energy-change (2. order) :-0.2499736E+03 (-0.2474062E+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 = 63.73304164 Ewald energy TEWEN = -1467.49771394 -1/2 Hartree DENC = -1239.71388758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 131.33329236 PAW double counting = 2379.29824340 -2557.18617214 entropy T*S EENTRO = -0.00311982 eigenvalues EBANDS = -742.94356096 atomic energy EATOM = 3456.88377099 --------------------------------------------------- free energy TOTEN = 23.90389393 eV energy without entropy = 23.90701375 energy(sigma->0) = 23.90545384 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- EDDAV: cpu time 86.12: real time 22.76 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 86.17: real time 22.78 eigenvalue-minimisations : 1348 total energy-change (2. order) :-0.2448099E+02 (-0.2424568E+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 = 63.73304164 Ewald energy TEWEN = -1467.49771394 -1/2 Hartree DENC = -1239.71388758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 131.33329236 PAW double counting = 2379.29824340 -2557.18617214 entropy T*S EENTRO = -0.00716603 eigenvalues EBANDS = -767.42050600 atomic energy EATOM = 3456.88377099 --------------------------------------------------- free energy TOTEN = -0.57709731 eV energy without entropy = -0.56993128 energy(sigma->0) = -0.57351429 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- EDDAV: cpu time 56.95: real time 15.12 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 56.97: real time 15.13 eigenvalue-minimisations : 805 total energy-change (2. order) :-0.1742809E+01 (-0.1738715E+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 = 63.73304164 Ewald energy TEWEN = -1467.49771394 -1/2 Hartree DENC = -1239.71388758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 131.33329236 PAW double counting = 2379.29824340 -2557.18617214 entropy T*S EENTRO = -0.00923126 eigenvalues EBANDS = -769.16125004 atomic energy EATOM = 3456.88377099 --------------------------------------------------- free energy TOTEN = -2.31990658 eV energy without entropy = -2.31067532 energy(sigma->0) = -2.31529095 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- EDDAV: cpu time 73.64: real time 19.55 DOS: cpu time 0.01: real time 0.00 CHARGE: cpu time 1.53: real time 1.33 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 75.21: real time 20.90 eigenvalue-minimisations : 1115 total energy-change (2. order) :-0.1094506E+00 (-0.1094485E+00) number of electron 19.9999977 magnetization 0.2609607 augmentation part 7.1994177 magnetization 0.0480677 Broyden mixing: rms(total) = 0.14334E+01 rms(broyden)= 0.14334E+01 rms(prec ) = 0.14652E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 63.73304164 Ewald energy TEWEN = -1467.49771394 -1/2 Hartree DENC = -1239.71388758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 131.33329236 PAW double counting = 2379.29824340 -2557.18617214 entropy T*S EENTRO = -0.00925030 eigenvalues EBANDS = -769.27068156 atomic energy EATOM = 3456.88377099 --------------------------------------------------- free energy TOTEN = -2.42935715 eV energy without entropy = -2.42010685 energy(sigma->0) = -2.42473200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- POTLOK: cpu time 0.40: real time 0.41 SETDIJ: cpu time 0.03: real time 0.03 EDDAV: cpu time 69.28: real time 18.27 DOS: cpu time 0.01: real time 0.00 CHARGE: cpu time 1.28: real time 1.22 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 71.01: real time 19.95 eigenvalue-minimisations : 1015 total energy-change (2. order) :-0.5363961E+00 (-0.4186094E-01) number of electron 19.9999977 magnetization 0.2305595 augmentation part 7.1873924 magnetization -0.0231865 Broyden mixing: rms(total) = 0.63111E+00 rms(broyden)= 0.63111E+00 rms(prec ) = 0.65552E+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 = 63.73304164 Ewald energy TEWEN = -1467.49771394 -1/2 Hartree DENC = -1228.88416917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.74971589 PAW double counting = 2319.36101866 -2504.28244131 entropy T*S EENTRO = -0.00750576 eigenvalues EBANDS = -773.02147024 atomic energy EATOM = 3456.88377099 --------------------------------------------------- free energy TOTEN = -2.96575325 eV energy without entropy = -2.95824749 energy(sigma->0) = -2.96200037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- POTLOK: cpu time 0.40: real time 0.41 SETDIJ: cpu time 0.03: real time 0.03 EDDAV: cpu time 55.11: real time 14.75 DOS: cpu time 0.01: real time 0.00 CHARGE: cpu time 1.48: real time 1.46 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 57.04: real time 16.66 eigenvalue-minimisations : 762 total energy-change (2. order) :-0.1809442E+00 (-0.8447192E-02) number of electron 19.9999977 magnetization -0.0271817 augmentation part 7.1949519 magnetization -0.1073710 Broyden mixing: rms(total) = 0.16485E+00 rms(broyden)= 0.16485E+00 rms(prec ) = 0.21206E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0142 1.3456 0.6827 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 63.73304164 Ewald energy TEWEN = -1467.49771394 -1/2 Hartree DENC = -1224.33982150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.47210075 PAW double counting = 2294.93538757 -2482.87403459 entropy T*S EENTRO = -0.00768877 eigenvalues EBANDS = -774.45173961 atomic energy EATOM = 3456.88377099 --------------------------------------------------- free energy TOTEN = -3.14669745 eV energy without entropy = -3.13900869 energy(sigma->0) = -3.14285307 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- POTLOK: cpu time 0.58: real time 0.58 SETDIJ: cpu time 0.04: real time 0.04 EDDAV: cpu time 58.37: real time 15.50 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 1.42: real time 1.40 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 60.43: real time 17.54 eigenvalue-minimisations : 818 total energy-change (2. order) : 0.1468605E-02 (-0.3778419E-02) number of electron 19.9999977 magnetization -0.0660806 augmentation part 7.1927686 magnetization -0.0306595 Broyden mixing: rms(total) = 0.61452E-01 rms(broyden)= 0.61451E-01 rms(prec ) = 0.70917E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1520 2.0767 0.7383 0.6410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 63.73304164 Ewald energy TEWEN = -1467.49771394 -1/2 Hartree DENC = -1215.18731220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.13670137 PAW double counting = 2247.09950199 -2441.04349510 entropy T*S EENTRO = -0.00446760 eigenvalues EBANDS = -777.26525600 atomic energy EATOM = 3456.88377099 --------------------------------------------------- free energy TOTEN = -3.14522885 eV energy without entropy = -3.14076125 energy(sigma->0) = -3.14299505 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- POTLOK: cpu time 0.40: real time 0.40 SETDIJ: cpu time 0.03: real time 0.03 EDDAV: cpu time 67.28: real time 17.90 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 1.51: real time 1.31 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 69.24: real time 19.66 eigenvalue-minimisations : 985 total energy-change (2. order) :-0.4463761E-02 (-0.2520869E-03) number of electron 19.9999977 magnetization -0.0158723 augmentation part 7.1880646 magnetization 0.0015791 Broyden mixing: rms(total) = 0.12318E-01 rms(broyden)= 0.12318E-01 rms(prec ) = 0.17358E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1793 2.2999 1.0410 0.6725 0.7039 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 63.73304164 Ewald energy TEWEN = -1467.49771394 -1/2 Hartree DENC = -1212.92426572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.05756218 PAW double counting = 2236.65798745 -2432.01195293 entropy T*S EENTRO = -0.00443489 eigenvalues EBANDS = -778.04368740 atomic energy EATOM = 3456.88377099 --------------------------------------------------- free energy TOTEN = -3.14969261 eV energy without entropy = -3.14525773 energy(sigma->0) = -3.14747517 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- POTLOK: cpu time 0.40: real time 0.41 SETDIJ: cpu time 0.03: real time 0.03 EDDAV: cpu time 60.85: real time 16.24 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 1.64: real time 1.40 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 62.94: real time 18.09 eigenvalue-minimisations : 872 total energy-change (2. order) :-0.6093280E-03 (-0.1416207E-03) number of electron 19.9999977 magnetization 0.0102473 augmentation part 7.1871869 magnetization 0.0146321 Broyden mixing: rms(total) = 0.46438E-02 rms(broyden)= 0.46438E-02 rms(prec ) = 0.83131E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2185 2.3230 1.4982 0.8896 0.7058 0.6760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 63.73304164 Ewald energy TEWEN = -1467.49771394 -1/2 Hartree DENC = -1212.61219678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.05112534 PAW double counting = 2236.58352602 -2432.04760652 entropy T*S EENTRO = -0.00449323 eigenvalues EBANDS = -778.23975546 atomic energy EATOM = 3456.88377099 --------------------------------------------------- free energy TOTEN = -3.15030194 eV energy without entropy = -3.14580870 energy(sigma->0) = -3.14805532 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- POTLOK: cpu time 0.40: real time 0.41 SETDIJ: cpu time 0.03: real time 0.03 EDDAV: cpu time 62.40: real time 16.46 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 1.83: real time 1.36 MIXING: cpu time 0.02: real time 0.01 -------------------------------------------- LOOP: cpu time 64.68: real time 18.28 eigenvalue-minimisations : 888 total energy-change (2. order) : 0.2030024E-04 (-0.1366968E-04) number of electron 19.9999977 magnetization 0.0050370 augmentation part 7.1865345 magnetization 0.0015286 Broyden mixing: rms(total) = 0.24320E-02 rms(broyden)= 0.24320E-02 rms(prec ) = 0.32362E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1734 2.3320 1.6578 0.9158 0.6542 0.7403 0.7403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 63.73304164 Ewald energy TEWEN = -1467.49771394 -1/2 Hartree DENC = -1212.38398835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.04761957 PAW double counting = 2236.98824710 -2432.49445796 entropy T*S EENTRO = -0.00450128 eigenvalues EBANDS = -778.42229940 atomic energy EATOM = 3456.88377099 --------------------------------------------------- free energy TOTEN = -3.15028164 eV energy without entropy = -3.14578036 energy(sigma->0) = -3.14803100 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- POTLOK: cpu time 0.58: real time 0.58 SETDIJ: cpu time 0.04: real time 0.04 EDDAV: cpu time 49.38: real time 13.08 DOS: cpu time 0.01: real time 0.00 CHARGE: cpu time 1.64: real time 1.41 MIXING: cpu time 0.02: real time 0.02 -------------------------------------------- LOOP: cpu time 51.66: real time 15.14 eigenvalue-minimisations : 647 total energy-change (2. order) :-0.2593980E-04 (-0.4108084E-05) number of electron 19.9999977 magnetization 0.0002117 augmentation part 7.1861244 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Iteration 1( 13) --------------------------------------- POTLOK: cpu time 0.40: real time 0.41 SETDIJ: cpu time 0.03: real time 0.03 EDDAV: cpu time 38.88: real time 10.31 DOS: cpu time 0.01: real time 0.00 -------------------------------------------- LOOP: cpu time 39.32: real time 10.75 eigenvalue-minimisations : 458 total energy-change (2. order) :-0.8893674E-05 (-0.5992984E-06) number of electron 19.9999977 magnetization 0.0002117 augmentation part 7.1861244 magnetization -0.0011105 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 63.73304164 Ewald energy TEWEN = -1467.49771394 -1/2 Hartree DENC = -1212.29518327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.04672405 PAW double counting = 2237.40812473 -2432.90380852 entropy T*S EENTRO = -0.00450453 eigenvalues EBANDS = -778.52076761 atomic energy EATOM = 3456.88377099 --------------------------------------------------- free energy TOTEN = -3.15031647 eV energy 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cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 63.73304 63.73304 63.73304 Ewald -490.48421 -490.48420 -486.53033 0.00000 0.00000 0.00000 Hartree 402.20373 402.20374 407.90251 0.00000 0.00000 0.00000 E(xc) -138.27568 -138.27572 -138.25895 -0.00004 0.00000 0.00000 Local 27.17236 27.17233 16.21221 -0.00001 0.00000 0.00000 n-local -342.29349 -342.79504 -342.40373 3.09082 -0.40971 -0.41384 augment 40.34406 40.34405 40.51708 0.00000 -0.00001 -0.00001 Kinetic 438.39608 437.27857 438.82286 6.21942 -1.36452 -1.16653 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -0.01367 -0.01367 -0.00531 0.00000 0.00000 0.00000 in kB -0.48115 -0.48115 -0.18689 0.00000 0.00000 0.00000 external pressure = -0.38 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 1200.00 volume of cell : 45.52 direct lattice vectors reciprocal lattice vectors 3.186163415 0.000000000 0.000000000 0.313857097 0.181205479 0.000000000 -1.593081707 2.759298458 0.000000000 0.000000000 0.362410959 0.000000000 0.000000000 0.000000000 5.177967876 0.000000000 0.000000000 0.193125957 length of vectors 3.186163415 3.186163415 5.177967876 0.362410959 0.362410959 0.193125957 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.494E-05 -.151E-03 0.107E-10 -.172E-05 -.208E-05 -.183E-13 0.182E-16 -.260E-17 -.163E-18 0.858E-08 0.263E-07 -.238E-12 0.254E-03 0.151E-03 -.189E-10 0.172E-05 0.208E-05 0.183E-13 -.113E-16 0.260E-17 0.163E-18 -.377E-07 -.263E-07 0.476E-12 ----------------------------------------------------------------------------------------------- 0.259E-03 -.102E-10 -.814E-11 -.472E-14 0.758E-14 0.000E+00 0.694E-17 0.000E+00 0.000E+00 -.291E-07 -.723E-12 0.238E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 1.83953 1.29449 0.000000 0.000000 0.000000 1.59308 0.91977 3.88348 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 = -3.150316 eV energy without entropy= -3.145812 energy(sigma->0) = -3.148064 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.62: real time 0.63 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- reached required accuracy - stopping structural energy minimisation writing wavefunctions LOOP+: cpu time 877.52: real time 245.37 4ORBIT: cpu time 0.00: real time 0.00 total amount of memory used by VASP on root node 80981. kBytes ======================================================================== base : 30000. kBytes nonlr-proj: 1260. kBytes fftplans : 6588. kBytes grid : 18132. kBytes one-center: 32. kBytes wavefun : 24969. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 884.595 User time (sec): 845.877 System time (sec): 38.718 Elapsed time (sec): 248.101 Maximum memory used (kb): 140032. Average memory used (kb): 0. Minor page faults: 4988936 Major page faults: 0 Voluntary context switches: 5131