[Pw_forum] Error in spin-polarized calculation

[Paolo Giannozzi]

On Tuesday 21 February 2006 17:49, Marcos Verissimo Alves wrote:

>  from cdiaghg : error #       126
>  info =/= 0

> What could be the trouble?

from the manual:
-----------
- pw.x stops with error in cdiagh or cdiaghg.
Possible reasons:
  - serious error in data, such as bad atomic positions or bad crystal
    structure/supercell;
  - ...
-----------
I checked your data with the (in)utility "dist.x" (see the 
header of pwtools/dist.f) and it says that the shortest C-C 
distance is 0.00362A

Paoo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
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