[Pw_forum] Help about vc-relax

[Paolo Giannozzi]

On Monday 05 December 2005 01:48, You Lin wrote:

> Still got a question: After my first run, I wish to start a from the
> silicon.save by changing the control option:
>
> restart_mode='restart'
>
> Then the the code reported:
> [....]
>      from checkallsym : error #         1
>      not orthogonal operation

> The symmetry is wrong again? I was using symmetry-conserving
> algorithm: the Wentzcovitch algorithm (cell_dynamics='damp-w').
> And it runs fine if I start from scratch.

if the SAME job gives different results when
- started for N steps and then restarted for M more steps
- started for N+M steps
please provide a test job

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