[Pw_forum] difficulties with 'ortho'

Paolo Giannozzi giannozz at nest.sns.it
Tue Mar 21 16:32:11 CET 2006

On Tuesday 21 March 2006 14:06, Silviu Zilberman wrote:

> I have been testing the cvs version on an IBM Blue Gene machine.
> In some cases everything works fine, but in many other I keep 
> having difficulties with the 'ortho' procedures in CP [...] Any ideas?

support for IBM Blue Gene is very preliminary. Please try to find out 
when exactly ortho doesn't work and why. It is an iterative procedure 
and it is quite easy to see if it is converging or "going bananas".

> In addition, did anyone get PW (cvs version) to work on AIX?

everybody who tried, I guess. I for sure did. Parallel subspace
diagonalization in the Gamma-only case doesn't work on SP5 
and has been disabled.

Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy

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