a = 4.0 d = 1.1 a1 = (a, 0, 0) a2 = (0, a, 0) a3 = (0, 0, a) v1 = (0.5, 0.5, 0.5) v2 = (0.5 + d/a, 0.5, 0.5) from ASE import Atom p1 = Atom('C', v1) p2 = Atom('O', v2) from ASE import ListOfAtoms s1 = ListOfAtoms([p1, p2]) s1.SetUnitCell([a1, a2, a3]) from Dacapo import Dacapo c1 = Dacapo() c1.SetBZKPoints((1, 1, 1)) c1.SetPlaneWaveCutoff(300) c1.SetDensityCutoff(400) c1.SetNumberOfBands(10) c1.SetNetCDFFile('sample1.nc') c1.SetTxtFile('sample1.text') s1.SetCalculator(c1) e1 = s1.GetPotentialEnergy() print 'E = ', e1, '[eV]' &&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&& & This job was run on not implemented & This job was run on host: not implemented & ============================================================ & & & & Welcome to: & & & & D A C A P O & & & & The plane wave - pseudopotential program & & & & Version: & & $Name: dacapo-2.7.7 $ ($Date: 2004/11/19 13:51:35 $) & & & & ============================================================ & & & & Recent contributors: & & & & 2002- J. Rossmeisl (Electrostatic Decoupling) & & 1999- A. Christensen (Fortran90 modularization, & & netCDF interface ) & & 1999- T. Bligaard (Fortran90) & & 1996 Y. Morikawa (Constrained dynamics) & & 1996 A.C.E.Madsen (MD min) & & 1996- L.B.Hansen (core corr.) & & 1996 L.Bengtsson (fast selfconsis. occ.s, & & power expansion method) & & 1995 J.J.Mortensen (selfconsis. GGA) & & 1995- O.H.Nielsen (parallellization + opt.) & & 1990- B.Hammer & & & & &&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&& FILE_IO: Reading netCDF formatted input from file: ./tmpWFHFPm FILE_IO: Writing netCDF formatted output to file sample1.nc FILE_IO: Stopfilename: stop Structure: lattice scaling factor = 1.00000000 Structure:----------------------------------------------------------- Structure: unit cell A (lattice vectors coloumnwise) : Structure: A1 A2 A3 Structure: x 4.00000000 0.00000000 0.00000000 Angstroem Structure: y 0.00000000 4.00000000 0.00000000 Angstroem Structure: z 0.00000000 0.00000000 4.00000000 Angstroem Structure:----------------------------------------------------------- Structure: recipical unit cell B (vectors coloumnwise, A B^t = 2 Pi) Structure: B1 B2 B3 Structure: kx 1.57079633 0.00000000 0.00000000 1/Angstroem Structure: ky 0.00000000 1.57079633 0.00000000 1/Angstroem Structure: kz 0.00000000 0.00000000 1.57079633 1/Angstroem Structure:----------------------------------------------------------- Structure: Number of atoms (nions) : 2 Structure: Number of different atoms (nspec) : 2 Structure: Internal atom mapping: -> ALL INFO IN THIS FILE REFERS TO THIS ATOM ORDER <- Structure: atom# <-> (species, number) Structure: 1 1 1 Structure: 2 2 1 Structure:------------------------------------------------------------------------- Structure: >> Ionic positions in scaled coordinates (u,v,w) << Structure: atom# Z u v w motion constraints Structure:------------------------------------------------------------------------- Structure: 1 6 0.50000000 0.50000000 0.50000000 1.000 1.000 1.000 Structure: 2 8 0.77500000 0.50000000 0.50000000 1.000 1.000 1.000 Structure:------------------------------------------------------------------------- Structure:------------------------------------------------------------------------- Structure: >> Ionic positions/velocities in cartesian coordinates << Structure: atom# Z x y z initial velocity Structure: [Angstroem] [Angstroem/fs] Structure:------------------------------------------------------------------------- Structure: 1 6 2.00000000 2.00000000 2.00000000 0.000 0.000 0.000 Structure: 2 8 3.10000000 2.00000000 2.00000000 0.000 0.000 0.000 Structure:------------------------------------------------------------------------- Structure: Structure: Minimum distance between any two atoms (Angstroem) : 1.100 Structure: Mimimum distance found between atom 1 and atom 2 (for box repetition 0 0 0) Structure: Structure: no spherical constrained pair was found tmp_read: ------------------------- input summary ------------------------- tmp_read: nspin = 1 (spin polarized calc = 2) tmp_read: nbands = 10 (bands in calculation) tmp_read: iscxc = 3 [ XC Functional = PW91 (Perdew Wang 91) GGA] tmp_read: nsymax = 0 (maximum number of symmetries applied) tmp_read: idebug = 0 (debugging level) tmp_read: ------------------------------------------------------------------ PAD: ecut (wave function cutoff) = 300.0000 eV FFT: Double grid used PAD: ecut (wave function cutoff) = 300.0000 eV PAD: ecut (dense grid cutoff) = 400.0000 eV PAD: minimum grid enclosing the sphere G^2 < 4*E_cut(WaweFct): 24x 24x 24 PAD: Number of G-vectors (ngdens) below 4*ecut : 6031 PAD: minimum grid enclosing the sphere G^2 < 4*E_cut(Density): 28x 28x 28 PAD: Number of G-vectors (ngdens) below 4*ecut : 9315 FFT: Using default minimum soft grid ( 24x 24x 24) FFT: Using default minimum dense grid ( 28x 28x 28) SYM: There are 48 point operations in the lattice point group SYM: There are 8 point operations in the space group SYM: The identity: 1 SYM: Number of 2-fold operations: 5 SYM: Number of 4-fold operations: 2 SYM: Needed are 3 generators: SYM: The generator # 1 could not be used SYM: The generator # 2 could not be used SYM: The generator # 3 could not be used SYM: Increase nsymax from: 0 to: 3 in order to use all symmetries SYM: The inversion is not contained in the space group SYM: The k-point set will be reduced via the time inversion symmetry SYM: KPT: 1 BZ kpoints specified in file KPT: k-points in the irriducible Brillouin zone (nkprun) : 1 KPT: ---------------------------------------------------------- KPT: k-point k-point in units of k-point KPT: number B1 B2 B3 weigth KPT: ---------------------------------------------------------- KPT: 1 0.000000 0.000000 0.000000 1.000000 KPT: ---------------------------------------------------------- KPT: KPT: Chadi-Cohen asymptotic error estimate: 0.038142459381 KPT: (see PRB 8, 5747 (1973); 13, 5188 (1976)) KPT: nkpmem : 1 PAD: PAD: Nominal # of PW Average # of PW Max # of PW PAD: for this cutoff in k-point set in k-point set PAD: 755.1377 739.0000 739 PAD: PAD: Plane waves of E_kin below 22.05 Ryd = 300.00 eV accepted PAD: Effective E_kin for plane waves 21.73 Ryd = 295.71 eV call allocate_van_us_data setuop: setuop: ------ Task / iteration control --------- setuop: setuop: Ion dynamics type : Static setuop: Internal ion dynamics method: Static setuop: ConvergenceControl - niter = 1000000 (max main loop iterations) setuop: ConvergenceControl - uppcpu = 100000000.00 hours (cpu time hard limit) setuop: ConvergenceControl - criteria for breaking electronic minimization: setuop: ConvergenceControl - Absolute energy convergence = 0.10D-04 setuop: ConvergenceControl - Absolute density convergence = 0.10D-03 setuop: ConvergenceControl - Absolute occupation convergence = 0.10D-02 setuop: ConvergenceControl - Repeated convergences = 1 setuop: ConvergenceControl - Max absolute force change = 0.100000 eV/A setuop: ConvergenceControl - Max relative force change = 0.050000 setuop: Using eigsolve to diag. the hamiltonian setuop: Occupation statistics type = FermiDirac setuop: FermiTemperature = 0.100000 eV setuop: ndiapb = 2 (diagonalizations per band) setuop: dipole correction: off setuop: setuop: ------ printout setup --------- setuop: setuop: Print spatial quantity: None setuop: Electronic work function not printed setuop: Atom projected DOS not printed setuop: setuop: ------ atomic characteristics ------- setuop: setuop: ---------------------------------------------------------------- setuop: species chemical friction dynamic mass setuop: number symbol [0..1] [u] setuop: ---------------------------------------------------------------- setuop: 1 C 0.500000 3.000000 setuop: 2 O 0.500000 3.000000 setuop: ---------------------------------------------------------------- PSP: pseudo-potential file for specie 1 : /usr/share/dacapo/psp/C_us_gga.pseudo ============================================================ | PSEUDOPOTENTIAL REPORT FOR ATOMIC SPECIES: 1 | | pseudo potential version 7 0 0 | ------------------------------------------------------------ | C (US d-loc) Perdew Wang 1991 EXCHANGE-CORR | | Z(nuclear) = 6. Z(valence)( 1) = 4. | | Non linear core correction included: no | | Core radius non lin core corr.(RPCOR) = 0.00000 a.u.| | ATOMIC ENERGY = -10.746116094 Ry | | Self consistent all electron atomic config: | | INDEX ORBITAL OCCUPATION ENERGY(Ry) | | 1 200 2.00 -1.013156182 | | 2 210 2.00 -0.392915849 | | Radii for conservation of augmentation charge moments: | | RINNER(a.u.) = 0.6000 0.6000 0.6000 | (see Phys Rev B 47 10142 (1993), Eq.28) | | NEW GENERATION SCHEME: | | Partial wave set used to generate projectors: | | Number of radial partial waves (NBETA) = 4 | | Number of radial gridpts per wave (KKBETA) = 569 | | Pseudiz. radius for the local pspot (RCLOC) = 1.54 a.u.| | Partial wave set for generating the pseudopot: | | IBETA L EPSILON(Ry) RCUT(a.u.) | | 1 0 -1.013156180 1.50 | | 2 0 -0.392917947 1.50 | | 3 1 -1.013156180 1.54 | | 4 1 -0.392917947 1.54 | ============================================================ PSP: Valence-Z 4.0000 PSP: Core-alpha 26.7193 PSP: pseudo-potential file for specie 2 : /usr/share/dacapo/psp/co_gef_e13_gga.pseudo ============================================================ | PSEUDOPOTENTIAL REPORT FOR ATOMIC SPECIES: 2 | | pseudo potential version 7 0 0 | ------------------------------------------------------------ | oxygen Perdew Wang 1991 EXCHANGE-CORR | | Z(nuclear) = 8. Z(valence)( 2) = 6. | | Non linear core correction included: no | | Core radius non lin core corr.(RPCOR) = 0.00000 a.u.| | ATOMIC ENERGY = -31.634296294 Ry | | Self consistent all electron atomic config: | | INDEX ORBITAL OCCUPATION ENERGY(Ry) | | 1 200 2.00 -1.760964278 | | 2 210 4.00 -0.670166655 | | Radii for conservation of augmentation charge moments: | | RINNER(a.u.) = 0.7000 0.7000 0.7000 | (see Phys Rev B 47 10142 (1993), Eq.28) | | NEW GENERATION SCHEME: | | Partial wave set used to generate projectors: | | Number of radial partial waves (NBETA) = 4 | | Number of radial gridpts per wave (KKBETA) = 519 | | Pseudiz. radius for the local pspot (RCLOC) = 1.00 a.u.| | Partial wave set for generating the pseudopot: | | IBETA L EPSILON(Ry) RCUT(a.u.) | | 1 0 -1.760964691 1.30 | | 2 0 -0.670170483 1.30 | | 3 1 -1.760964691 1.30 | | 4 1 -0.670170483 1.30 | ============================================================ Number of different projectors : 16 Number of projectors : 16 PSP: Valence-Z 6.0000 PSP: Core-alpha 16.2053 setuop: Unit cell is charge neutral setuop: Unit cell contains: 10.000000 electrons setuop: setuop: netCDF output control setuop: Output WaveFunction to NetCDF file setuop: Output ChargeDensity to NetCDF file setuop: Eff. Potential not writen to NetCDF file setuop: Electrostatic potential written to NetCDF file after convergence setuop: Stress tensor is not written to NetCDF file setuop: ---------------------------------------------------------------- WFG: wavefunction array type = complex*16 density_mixing: Updating charge using Pulay mixing density_mixing: ChargeMixing method : using default method density_mixing: ChargeMixing method : density_mixing: Pulay density_mixing: noldrd = 10 (charge mixing history) density_mixing: denmix = 0.100000 (Pulay mixing coefficient) density_mixing: GvectorFactor 1.000000 density_mixing: Using linear mixing (No Kerker preconditioning) DAM 1188 0.027283 1.145888 31.654692 WFG: could not read wave-function from netCDF set WFG: assumes this is a new calculation FFTW : Setup grid 1 28 28 28 WFG: 8 atomic wavefunctions used to initialize wavefunctions WFG: Setup initial potential FFTW : Setup grid 2 24 24 24 WFG: Start loop over atoms WFG: init wavefunction nsp = 1 natm = 1 WFG: init wavefunction nsp = 2 natm = 1 ------------------------------------------------------------------ >>>>>>>>>>>>>>>>>>>> MAIN LOOP ITERATION 1 <<<<<<<<<<<<<<<<<<<< ------------------------------------------------------------------ damden: setup new d-matrix TR2 -441.223462 0.000000 -490.568160 -306.832822 40.178177 0.000000 -181.275787 6.706970 0.000000 -490.568160 490.568160 306.832822 -135.024657 0.000000 -441.223462 -441.223462 0.000000 EIGSLV: Eigsolve was called with the following parameter: EIGSLV: lgenev: T EIGSLV: n: 739 EIGSLV: m: 10 EIGSLV: ldpsi: 739 EIGSLV: blocksize: 10 EIGSLV: maxiter: 2 EIGSLV: max subsp. dim: 20 EIGSLV: tolerance: 1.0000000000000000E-004 TR0 E(free) E(kin) E(pot) E(hac) E(xcc) E(vnl) E(ewa) E(alp) E(eig) E(ext) E(zero) E(tot) E(dipc) EXC Exc_pz Exc_gga Exc_vwn Exc_pbe Exc_revPBE Exc_RPBE TR1 -592.080929 259.748376 -490.568160 -306.832822 40.178177 0.000000 -181.275787 6.706970 -150.857466 0.000000 -592.080929 -592.080929 0.000000 EXC -131.866018 -135.024657 -131.888805 -134.383715 -134.996876 -135.178976 TOT: CPU time Total energy TOT: LDA GGA LDA TOT: PerdewZunger PerdewWang91 VosWilNus TOT: CPU time non-selfcons selfcons non-selfcons TOT: seconds eV eV eV DFT: CPU time Total energy DFT: LDA GGA-II PBE revPBE RPBE98 DFT: VoskoWilkNus PerdewWang91 PerdewBurkeE PBE_kap=1.245 PBE_0.804exp DFT: CPU time non-selfcons selfcons non-selfcons non-selfcons non-selfcons DFT: seconds eV eV eV eV eV TOT: 12.6 -588.9223 -592.0809 -588.9451 DFT: 12.6 -588.9451 -592.0809 -591.4400 -592.0531 -592.2352 FOR: Ion F_x F_y F_z FOR: # eV/A eV/A eV/A FOR: 1 -9.7743140 0.0000000 0.0000000 FOR: 2 10.3439533 0.0000000 0.0000000 convergence: convergence: Change in convergence: Density Occup. Energy |F| dF/F |Abs. force| convergence: 0.000000 0.000000 -592.080928691 14.231 1.000 14.231 ------------------------------------------------------------------ >>>>>>>>>>>>>>>>>>>> MAIN LOOP ITERATION 2 <<<<<<<<<<<<<<<<<<<< ------------------------------------------------------------------ DAM: 0 168.691031 damden: setup new d-matrix TR1 -591.759075 258.083299 -490.636441 -310.720901 40.498881 0.000000 -181.275787 6.706970 -146.968237 0.000000 -591.759075 -591.759075 0.000000 EXC -132.683058 -135.890578 -132.711074 -134.383715 -134.996876 -135.178976 TOT: 13.1 -588.5516 -591.7591 -588.5796 DFT: 13.1 -588.5796 -591.7591 -590.2522 -590.8654 -591.0475 FOR: 1 -48.3040867 0.0000000 0.0000000 FOR: 2 83.7251159 0.0000000 0.0000000 convergence: 168.691031 0.000000 0.321854089 82.881 0.857 96.660 ------------------------------------------------------------------ >>>>>>>>>>>>>>>>>>>> MAIN LOOP ITERATION 3 <<<<<<<<<<<<<<<<<<<< ------------------------------------------------------------------ DAM: 1 104.281114 damden: setup new d-matrix TR1 -591.441495 252.384447 -489.775115 -320.802490 41.067841 0.000000 -181.275787 6.706970 -137.138028 0.000000 -591.441495 -591.441495 0.000000 EXC -134.574905 -137.871348 -134.604010 -134.383715 -134.996876 -135.178976 TOT: 13.5 -588.1451 -591.4415 -588.1742 DFT: 13.5 -588.1742 -591.4415 -587.9539 -588.5670 -588.7491 FOR: 1 -48.3040867 0.0000000 0.0000000 FOR: 2 83.7251159 0.0000000 0.0000000 convergence: 104.281114 0.000000 0.317579565 0.000 0.000 96.660 ------------------------------------------------------------------ >>>>>>>>>>>>>>>>>>>> MAIN LOOP ITERATION 4 <<<<<<<<<<<<<<<<<<<< ------------------------------------------------------------------ DAM: 2 24.303125 damden: setup new d-matrix TR1 -591.381028 251.280876 -489.111550 -323.391512 41.216099 0.000000 -181.275787 6.706970 -134.636799 0.000000 -591.381028 -591.381028 0.000000 EXC -135.107329 -138.432704 -135.136423 -134.383715 -134.996876 -135.178976 TOT: 13.9 -588.0557 -591.3810 -588.0847 DFT: 13.9 -588.0847 -591.3810 -587.3320 -587.9452 -588.1273 FOR: 1 -48.3040867 0.0000000 0.0000000 FOR: 2 83.7251159 0.0000000 0.0000000 convergence: 24.303125 0.000000 0.060466703 0.000 0.000 96.660 ------------------------------------------------------------------ >>>>>>>>>>>>>>>>>>>> MAIN LOOP ITERATION 5 <<<<<<<<<<<<<<<<<<<< ------------------------------------------------------------------ DAM: 3 6.967223 damden: setup new d-matrix TR1 -591.374807 249.893540 -488.398365 -326.195298 41.384675 0.000000 -181.275787 6.706970 -131.995366 0.000000 -591.374807 -591.374807 0.000000 EXC -135.684159 -139.049247 -135.714007 -134.383715 -134.996876 -135.178976 TOT: 14.2 -588.0097 -591.3748 -588.0396 DFT: 14.2 -588.0396 -591.3748 -586.7093 -587.3224 -587.5045 FOR: 1 -48.3040867 0.0000000 0.0000000 FOR: 2 83.7251159 0.0000000 0.0000000 convergence: 6.967223 0.000000 0.006221730 0.000 0.000 96.660 ------------------------------------------------------------------ >>>>>>>>>>>>>>>>>>>> MAIN LOOP ITERATION 6 <<<<<<<<<<<<<<<<<<<< ------------------------------------------------------------------ DAM: 4 1.624749 damden: setup new d-matrix TR1 -591.375023 250.390958 -487.817753 -324.879339 41.286519 0.000000 -181.275787 6.706970 -133.213386 0.000000 -591.375023 -591.375023 0.000000 EXC -135.383730 -138.734647 -135.413234 -134.383715 -134.996876 -135.178976 TOT: 14.6 -588.0241 -591.3750 -588.0536 DFT: 14.6 -588.0536 -591.3750 -587.0241 -587.6373 -587.8194 FOR: 1 -48.3040867 0.0000000 0.0000000 FOR: 2 83.7251159 0.0000000 0.0000000 convergence: 1.624749 0.000000 -0.000216711 0.000 0.000 96.660 ------------------------------------------------------------------ >>>>>>>>>>>>>>>>>>>> MAIN LOOP ITERATION 7 <<<<<<<<<<<<<<<<<<<< ------------------------------------------------------------------ DAM: 5 0.702445 damden: setup new d-matrix TR1 -591.372299 250.290844 -487.696662 -325.280089 41.317808 0.000000 -181.275787 6.706970 -132.841201 0.000000 -591.372299 -591.372299 0.000000 EXC -135.482652 -138.841000 -135.512372 -134.383715 -134.996876 -135.178976 TOT: 15.0 -588.0140 -591.3723 -588.0437 DFT: 15.0 -588.0437 -591.3723 -586.9150 -587.5282 -587.7103 FOR: 1 -48.3040867 0.0000000 0.0000000 FOR: 2 83.7251159 0.0000000 0.0000000 convergence: 0.702445 0.000000 0.002723957 0.000 0.000 96.660 ------------------------------------------------------------------ >>>>>>>>>>>>>>>>>>>> MAIN LOOP ITERATION 8 <<<<<<<<<<<<<<<<<<<< ------------------------------------------------------------------ DAM: 6 0.014818 damden: setup new d-matrix TR1 -591.372295 250.234217 -487.696088 -325.385514 41.324960 0.000000 -181.275787 6.706970 -132.742924 0.000000 -591.372295 -591.372295 0.000000 EXC -135.505621 -138.866144 -135.535381 -138.203729 -138.865888 -139.046925 TOT: 15.6 -588.0118 -591.3723 -588.0415 DFT: 15.6 -588.0415 -591.3723 -590.7099 -591.3720 -591.5531 FOR: 1 -8.7072778 0.0000000 0.0000000 FOR: 2 8.5880496 0.0000000 0.0000000 convergence: 0.014818 0.000000 0.000004010 84.932 6.945 12.230 ------------------------------------------------------------------ >>>>>>>>>>>>>>>>>>>> MAIN LOOP ITERATION 9 <<<<<<<<<<<<<<<<<<<< ------------------------------------------------------------------ DAM: 7 0.004622 damden: setup new d-matrix TR1 -591.372320 250.232292 -487.664582 -325.387546 41.325876 0.000000 -181.275787 6.706970 -132.741832 0.000000 -591.372320 -591.372320 0.000000 EXC -135.507886 -138.869691 -135.537670 -138.206863 -138.869362 -139.050352 TOT: 16.3 -588.0105 -591.3723 -588.0403 DFT: 16.3 -588.0403 -591.3723 -590.7095 -591.3720 -591.5530 FOR: 1 -8.6770395 0.0000000 0.0000000 FOR: 2 8.6673238 0.0000000 0.0000000 convergence: 0.004622 0.000000 -0.000024462 0.085 0.007 12.264 ------------------------------------------------------------------ >>>>>>>>>>>>>>>>>>>> MAIN LOOP ITERATION 10 <<<<<<<<<<<<<<<<<<<< ------------------------------------------------------------------ DAM: 8 0.000216 damden: setup new d-matrix TR1 -591.372319 250.236694 -487.663781 -325.378896 41.325396 0.000000 -181.275787 6.706970 -132.750002 0.000000 -591.372319 -591.372319 0.000000 EXC -135.506376 -138.868108 -135.536158 -138.205270 -138.867737 -139.048728 TOT: 17.0 -588.0106 -591.3723 -588.0404 DFT: 17.0 -588.0404 -591.3723 -590.7095 -591.3719 -591.5529 FOR: 1 -8.6802855 0.0000000 0.0000000 FOR: 2 8.6625727 0.0000000 0.0000000 convergence: 0.000216 0.000000 0.000000470 0.006 0.000 12.263 ------------------------------------------------------------------ >>>>>>>>>>>>>>>>>>>> MAIN LOOP ITERATION 11 <<<<<<<<<<<<<<<<<<<< ------------------------------------------------------------------ DAM: 9 0.000177 damden: setup new d-matrix TR1 -591.372319 250.238932 -487.670117 -325.369409 41.325016 0.000000 -181.275787 6.706970 -132.759109 0.000000 -591.372319 -591.372319 0.000000 EXC -135.505095 -138.866843 -135.534873 -138.203992 -138.866483 -139.047461 TOT: 17.7 -588.0106 -591.3723 -588.0403 DFT: 17.7 -588.0403 -591.3723 -590.7095 -591.3720 -591.5529 FOR: 1 -8.6938871 0.0000000 0.0000000 FOR: 2 8.6939215 0.0000000 0.0000000 convergence: 0.000177 0.000000 0.000000246 0.034 0.003 12.295 ------------------------------------------------------------------ >>>>>>>>>>>>>>>>>>>> MAIN LOOP ITERATION 12 <<<<<<<<<<<<<<<<<<<< ------------------------------------------------------------------ DAM: 9 0.000028 damden: setup new d-matrix TR1 -591.372319 250.242548 -487.671381 -325.362418 41.324591 0.000000 -181.275787 6.706970 -132.765675 0.000000 -591.372319 -591.372319 0.000000 EXC -135.503735 -138.865408 -135.533511 -138.202560 -138.865032 -139.046009 TOT: 18.4 -588.0106 -591.3723 -588.0404 DFT: 18.4 -588.0404 -591.3723 -590.7095 -591.3719 -591.5529 FOR: 1 -8.6944562 0.0000000 0.0000000 FOR: 2 8.6950923 0.0000000 0.0000000 TOT: stopping 0.000000 convergence: 0.000028 0.000000 0.000000046 0.001 0.000 12.296 ANALYSIS PART OF CODE EIG Nb Nkpt Eigen value Occupation EIG 1 1 -25.4074491200 2.0000000000 EIG 2 1 -9.1353763341 2.0000000000 EIG 3 1 -7.4113330962 2.0000000000 EIG 4 1 -7.4113323659 2.0000000000 EIG 5 1 -5.0173467999 2.0000000000 EIG 6 1 3.5114041556 0.0000000000 EIG 7 1 3.5114044825 0.0000000000 EIG 8 1 4.0159282927 0.0000000000 EIG 9 1 9.1913878473 0.0000000000 EIG 10 1 10.3302664634 0.0000000000 WFG: created WaveFunction in netCDF file Wannier: kpoints in direction n 1 1 Wannier: kpoints in direction n 2 1 Wannier: kpoints in direction n 3 1 TIM: Number of iterations = 12 TIM: Seconds User: 18.7 System: 0.0 U+S: 18.7 TIM: Setup 61.8% 11.6 CPU seconds ( 0.964 sec/iter) TIM: damden 25.6% 4.8 CPU seconds ( 0.399 sec/iter) TIM: localF 3.5% 0.6 CPU seconds ( 0.054 sec/iter) TIM: nsc energy 7.6% 1.4 CPU seconds ( 0.118 sec/iter) TIM: Analysis 1.1% 0.2 CPU seconds ( 0.017 sec/iter) TIM: libtos 0.4% 0.1 CPU seconds ( 0.007 sec/iter) TIM: ------ --------------------- TIM: Sum 100.0% 18.7 CPU seconds ( 1.560 sec/iter) TIM: ====== ===================== TIM: TIM: Timing of some individual parts TIM: nonlocF 2.2% 0.4 CPU seconds ( 0.035 sec/iter) TIM: -vkbloop 0.1% 0.0 CPU seconds ( 0.002 sec/iter) TIM: -newdd 2.1% 0.4 CPU seconds ( 0.033 sec/iter) TIM: Ewald 0.2% 0.0 CPU seconds ( 0.002 sec/iter) TIM: cal_bec 0.3% 0.1 CPU seconds ( 0.004 sec/iter) TIM: -loop1 0.1% 0.0 CPU seconds ( 0.001 sec/iter) TIM: V_NL 0.2% 0.0 CPU seconds ( 0.003 sec/iter) TIM: V_NL1 0.2% 0.0 CPU seconds ( 0.003 sec/iter) TIM: V_NL2 0.1% 0.0 CPU seconds ( 0.002 sec/iter) TIM: TIM: Timing of individual parts of damden TIM: damden 18.2% 3.4 CPU seconds ( 0.283 sec/iter) TIM: -addusdens 3.4% 0.6 CPU seconds ( 0.053 sec/iter) TIM: -nonlocF 2.2% 0.4 CPU seconds ( 0.035 sec/iter) TIM: -newd 3.6% 0.7 CPU seconds ( 0.057 sec/iter) TIM: --ddot 0.3% 0.0 CPU seconds ( 0.004 sec/iter) TIM: -tidyup 4.7% 0.9 CPU seconds ( 0.073 sec/iter) TIM: H_diagonal 7.4% 1.4 CPU seconds ( 0.116 sec/iter) TIM: -apply_H 5.8% 1.1 CPU seconds ( 0.090 sec/iter) TIM: -vnlwav 0.5% 0.1 CPU seconds ( 0.008 sec/iter) TIM: -wf_FFT 4.7% 0.9 CPU seconds ( 0.073 sec/iter) TIM: -diag_HEEV 0.1% 0.0 CPU seconds ( 0.002 sec/iter) TIM: -BLAS_ops 1.6% 0.3 CPU seconds ( 0.025 sec/iter) TIM: -Restart 0.7% 0.1 CPU seconds ( 0.011 sec/iter) TIM: -Eig. proj 0.2% 0.0 CPU seconds ( 0.003 sec/iter) TIM: -Residual 0.1% 0.0 CPU seconds ( 0.002 sec/iter) TIM: Subroutine apply_H was called 37 times ( 0.029 sec/call) TIM: -Form_BHB 0.2% 0.0 CPU seconds ( 0.002 sec/iter) TIM: -vec_rotat 0.7% 0.1 CPU seconds ( 0.011 sec/iter) TIM: -residual 0.1% 0.0 CPU seconds ( 0.002 sec/iter) clexit: exiting the program