[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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