[Wien] Empty lattice for testing purposes
Fabio Bernardini
fabio.bernardini at dsf.unica.it
Tue Mar 1 11:51:35 CET 2011
Dear wien2k users
I have two questions related each other:
1) I would like to understand the unit of measure for the <i | grad |j>
matrix elements written
in the case.mommat file. They should be in units of inverse length that
is 1/Bohr. But they llok to
be smaller that I expect.
2) It would be easy to verify it if I could run an empty lattice or a
lattice with an empty sphere
the init_lapw fails to do so. I suppose there is a trick to get it. Do
you have an example case.struct file for empty lattice ?
Thank you
F. Bernardini
--
Fabio Bernardini
ADDRESS :
Dipartimento di Fisica
Universita' di Cagliari,
Cittadella Universitaria
S.P. Monserrato-Sestu Km 0.700
I-09042 MONSERRATO (CA), Italy
Cod. Fis.: 80019600925 |
P. IVA : 00443370929 |
fax +39 070 510171
e-mail: fabio.bernardini at dsf.unica.it
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