[Pw_forum] cp.x and "second dimension too small" (Daniele Passerone)

umari at democritos.it umari at democritos.it
Fri Jun 27 12:53:08 CEST 2008


Dear Daniele,

The error was due to a bug for cg calculations with cp ,
for the case of no spin multiplicity (i.e. nspin=1) with
odd number of bands.

Note that for performing dft calculation of metallic systems
you MUST specify the total number of bands (it is the parameter "nbnd" 
which should be larger than nelec/2 for nspin==1).
In the case of your example, you can now set nbnd to an even number
or if you want to set it to an odd one you should use the latest CVS version
of the code where the bug has been corrected.

Best wishes,

Paolo Umari,
Democritos.


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