[gpaw-users] Write Wavefunction to gpw

[Hongliang Xin]

Dear GPAW Users,

For Delta Self-Consistent Field calculations, I can not figure out why the
wavefunction is not written into the .gpw even if I gave the mode='all'
option.
I have looked through the gpaw/io/__init__.py file, and it does not seem
that could happen for those calculations.

Thanks,

Honngliang

calc.write('filename.gpw','all')
After the calculation finished, tar -vtf filename.gpw shows as below. It
seems like the density and potential data are missing too.
-rw-rw-rw- user/group        8 2010-11-29 20:57:20 AtomicNumbers
-rw-rw-rw- user/group       48 2010-11-29 20:57:20 CartesianPositions
-rw-rw-rw- user/group       16 2010-11-29 20:57:20 MagneticMoments
-rw-rw-rw- user/group        8 2010-11-29 20:57:20 Tags
-rw-rw-rw- user/group       12 2010-11-29 20:57:20 BoundaryConditions
-rw-rw-rw- user/group       72 2010-11-29 20:57:20 UnitCell
-rw-rw-rw- user/group        8 2010-11-29 20:57:20 PotentialEnergy
-rw-rw-rw- user/group       12 2010-11-29 20:57:20 BZKPoints
-rw-rw-rw- user/group       24 2010-11-29 20:57:20 IBZKPoints
-rw-rw-rw- user/group        8 2010-11-29 20:57:20 IBZKPointWeights
-rw-rw-rw- user/group     3328 2010-11-29 20:57:20 Projections
-rw-rw-rw- user/group     2912 2010-11-29 20:57:20 AtomicDensityMatrices
-rw-rw-rw- user/group     2912 2010-11-29 20:57:20 NonLocalPartOfHamiltonian
-rw-rw-rw- user/group      128 2010-11-29 20:57:20 Eigenvalues
-rw-rw-rw- user/group      128 2010-11-29 20:57:20 OccupationNumbers
-rw-rw-rw- user/group       16 2010-11-29 20:57:20
LinearExpansionOccupations
-rw-rw-rw- user/group      256 2010-11-29 20:57:20
LinearExpansionCoefficients


-- 
Hongliang Xin
Ph.D. Candidate
Dept. of Chemical Engineering
University of Michigan
3166 HH Dow
2300 Hayward
Ann Arbor, MI 48109
Phone: (734) 647-8051
E-mail: hxin at umich.edu
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