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