On Tue, 09 Nov 2004 11:12:02 +0100 Paolo Giannozzi wrote:

On Monday 08 November 2004 14:08, Jose C. Conesa wrote:

> [...] after the second scf cycle is finished and the second cycle
> of dynamics begins, the following lines ending in error appear:
> [...]
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from checkallsym : error #         2
>      not orthogonal operation
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

this error disappears if the cutoff is raised or if the time step is
reduced. So maybe it is just the check that is too paranoid.

BTW: using variable-cell for crystalline GaP is a waste of time

Paolo
-- 
Paolo Giannozzi             e-mail:  giannozz@nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy
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My initial vc-relax run attempt used dt= 4.8 fs and ecutwfc = 16 Ry. The
error kept arising even using dt =0.5 fs and/or ecutwfc = 35 Ry (well, in 
the first case it went a few steps further, but crashed anyway before
arriving to time = 4.5 fs). I would say that it is unreasonable that the
program crashes due to these parameter values for a GaP system and using
a standard LDA norm-conserving pseudopotential. Should the program be
changed? Or is the reason for the crash elsewhere?
BTW, of course I do not wish to find out which is the cell constant of
GaP; I wish to compare the behavior and results of different
pseudopotentials, and also to compare results for pure GaP with those for 
a doped or compound semiconductor derived from it. Why is a variable-cell 
run for crystalline GaP, in this context, a waste of time? 
 
José C. Conesa
Instituto de Catálisis y Petroleoquímica, CSIC
Marie Curie, 2
Campus de Cantoblanco
28049 Madrid, Spain
Phone Nr. 34-915854766
Fax Nr. 34-915854760