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
seminar/未整理計算結果.txt · 最終更新: 2009/02/03 20:29 by kimi
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