[gpaw-users] need a help
khadija korichi
k0richi at yahoo.fr
Wed Jul 14 10:54:51 CEST 2010
hello all
I have installed the GPAW and for verify if it is installed correct
I test the H.py and the transport example.
good result for H.py
but for the second example it give me an error .
could you help me please
thank you in advance
/KHADIJA
first example
**********************************************************************************
korichi at laptop:~/Bureau/GPAW$ python H.py
___ ___ ___ _ _ _
| | |_ | | | |
| | | | | . | | | |
|__ | _|___|_____| 0.8.6824
|___|_|
User: korichi at laptop
Date: Sun Jul 11 22:51:18 2010
Arch: i686
Pid: 3248
Dir: /home/korichi/Cluster/gridpaw/gpaw/gpaw
ase: /home/cluster/dacapo_env/lib/python2.6/site-packages/ase version: 3.3.1.exporté
numpy: /usr/lib/python2.6/dist-packages/numpy
units: Angstrom and eV
Memory estimate
---------------
Calculator 34.46 MiB
Initial overhead 13.97 MiB
Density 7.39 MiB
Arrays 3.45 MiB
Localized functions 0.22 MiB
Mixer 0.56 MiB
Interpolator 3.16 MiB
Hamiltonian 12.07 MiB
Arrays 2.56 MiB
Restrictor 1.80 MiB
XC 3D grid 0.79 MiB
Poisson 6.90 MiB
vbar 0.02 MiB
Wavefunctions 1.03 MiB
Arrays psit_nG 0.19 MiB
Eigensolver 0.56 MiB
Projectors 0.01 MiB
Overlap op 0.09 MiB
Kinetic operator 0.19 MiB
Positions:
0 H 2.5000 2.5000 2.5000
.-----------.
/| |
/ | |
* | |
| | |
| | H |
| .-----------.
| / /
|/ /
*-----------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 5.000000 0.000000 0.000000 24 0.2083
2. axis: no 0.000000 5.000000 0.000000 24 0.2083
3. axis: no 0.000000 0.000000 5.000000 24 0.2083
H-setup:
name : Hydrogen
id : 4766778ce56282eaa64abeb28b7c1de3
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/korichi/Cluster/gridpaw/gpaw-setups-0.6.6300/H.LDA.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1) -6.353 0.476
*s 20.858 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
Using the LDA Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: 1.000000
Total Charge: 0.000000
Fermi Temperature: 0.000000
Mode: fd
Eigensolver: rmm-diis
(3 nearest neighbors central finite-difference stencil)
Poisson Solver: Jacobi
(3 nearest neighbors central finite-difference stencil)
Interpolation: 6th Order
Reference Energy: -12.128963
Gamma Point Calculation
Total number of cores used: 1
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
1 k-point in the Irreducible Part of the Brillouin Zone (total: 1)
Linear Mixing Parameter: 0.25
Pulay Mixing with 3 Old Densities
No Damping of Long Wave Oscillations
Convergence Criteria:
Total Energy Change per Atom: 0.001 eV / atom
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 0.001
Number of Bands in Calculation: 1
Bands to Converge: Occupied States Only
Number of Valence Electrons: 1
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 22:51:19 +0.2 -0.53550 0 13 +1.0000
iter: 2 22:51:19 -0.9 -0.77759 0 +1.0000
iter: 3 22:51:19 -2.5 -0.78540 0 +1.0000
iter: 4 22:51:20 -3.0 -1.0 -0.89114 0 5 +1.0000
iter: 5 22:51:20 -3.0 -1.1 -0.78764 0 7 +1.0000
iter: 6 22:51:21 -3.9 -1.6 -0.78880 0 5 +1.0000
iter: 7 22:51:21 -4.0 -1.9 -0.79039 0 3 +1.0000
iter: 8 22:51:22 -4.6 -1.9 -0.78525 0 5 +1.0000
iter: 9 22:51:22 -5.6 -2.4 -0.78300 0 4 +1.0000
iter: 10 22:51:23 -6.8 -3.2 -0.78244 0 3 +1.0000
iter: 11 22:51:23 -7.7 -3.4 -0.78253 0 3 +1.0000
iter: 12 22:51:24 -8.6 -3.6 -0.78232 0 2 +1.0000
iter: 13 22:51:24 -9.2 -3.9 -0.78230 0 1 +1.0000
iter: 14 22:51:24 -9.9 -4.0 -0.78231 0 1 +1.0000
------------------------------------
Converged After 14 Iterations.
Energy Contributions Relative to Reference Atom:(reference = -12.12896)
-------------------------
Kinetic: +1.77997
Potential: -1.09116
External: +0.00000
XC: -1.45432
Entropy (-ST): -0.00000
Local: -0.01680
-------------------------
Free Energy: -0.78231
Zero Kelvin: -0.78231
Fermi Level: -4.52708
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -7.04439 1.00000 -2.00978 0.00000
Total Charge: -0.000000 electrons
Dipole Moment: [ -5.92271601e-15 -5.92051694e-15 -5.91095348e-15]
Total Magnetic Moment: 1.000000
Spin contamination: 0.000000 electrons
Local Magnetic Moments:
0 1.0
Memory usage: 34.92 MB
============================================================
Timing: incl. excl.
============================================================
Initialization: 0.988 0.138 2.3% ||
Hamiltonian: 0.827 0.001 0.0% |
Atomic: 0.035 0.000 0.0% |
XC Correction: 0.035 0.035 0.6% |
Communicate energies: 0.000 0.000 0.0% |
Hartree integrate/restrict: 0.009 0.009 0.2% |
Initialize Hamiltonian: 0.005 0.005 0.1% |
Poisson: 0.538 0.538 8.8% |---|
XC 3D grid: 0.235 0.235 3.8% |-|
vbar: 0.004 0.004 0.1% |
LCAO initialization: 0.023 0.020 0.3% |
LCAO eigensolver: 0.001 0.001 0.0% |
Atomic Hamiltonian: 0.000 0.000 0.0% |
Calculate projections: 0.000 0.000 0.0% |
Distribute overlap matrix: 0.000 0.000 0.0% |
Orbital Layouts: 0.000 0.000 0.0% |
Potential matrix: 0.001 0.001 0.0% |
LCAO to grid: 0.000 0.000 0.0% |
Set positions (LCAO WFS): 0.001 0.000 0.0% |
Basic WFS set positions: 0.000 0.000 0.0% |
Basis functions set positions: 0.000 0.000 0.0% |
TCI: Calculate S, T, P: 0.001 0.001 0.0% |
SCF-cycle: 5.068 0.010 0.2% |
Density: 0.200 0.000 0.0% |
Atomic density matrices: 0.004 0.004 0.1% |
Mix: 0.192 0.192 3.1% ||
Multipole moments: 0.000 0.000 0.0% |
Pseudo density: 0.004 0.004 0.1% |
Hamiltonian: 4.699 0.005 0.1% |
Atomic: 0.389 0.004 0.1% |
XC Correction: 0.385 0.385 6.3% |--|
Communicate energies: 0.000 0.000 0.0% |
Hartree integrate/restrict: 0.089 0.089 1.5% ||
Poisson: 1.604 1.604 26.3% |----------|
XC 3D grid: 2.575 2.575 42.2% |----------------|
vbar: 0.038 0.038 0.6% |
Orthonormalize: 0.010 0.002 0.0% |
Band Layouts: 0.001 0.000 0.0% |
Distribute results: 0.000 0.000 0.0% |
Inverse Cholesky: 0.000 0.000 0.0% |
calc_matrix: 0.003 0.003 0.1% |
rotate_psi: 0.004 0.004 0.1% |
RMM-DIIS: 0.108 0.041 0.7% |
precondition: 0.067 0.067 1.1% |
Subspace diag: 0.040 0.002 0.0% |
Band Layouts: 0.001 0.001 0.0% |
Diagonalize: 0.000 0.000 0.0% |
Distribute results: 0.000 0.000 0.0% |
calc_matrix: 0.030 0.030 0.5% |
rotate_psi: 0.006 0.006 0.1% |
Other: 0.045 0.045 0.7% |
============================================================
Total: 6.101 100.0%
============================================================
date: Sun Jul 11 22:51:24 2010
************************************************************************************
second example
korichi at laptop:~/Bureau/GPAW$ python transport.py
Traceback (most recent call last):
File "transport.py", line 3, in <module>
from gpaw.transport.calculator import Transport
File "/home/korichi/Cluster/gridpaw/gpaw/gpaw/transport/calculator.py", line 10, in <module>
from gpaw.lcao.tools import get_realspace_hs
File "/home/korichi/Cluster/gridpaw/gpaw/gpaw/lcao/tools.py", line 9, in <module>
from ase.calculators.singlepoint import SinglePointCalculator
ImportError: No module named singlepoint
korichi at laptop:~/Bureau/GPAW$
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