[Pw_forum] problem about the calculation of the Raman tensor

[Paolo Giannozzi]

On Tuesday 28 March 2006 14:11, li yan wrote:

>      I calcultated the Raman tensor  using the pwscf version 3.0. The scf
> part run correctly. But the the running of the ph.x will stop unexpectedly.
> [...]
>      Computing Second order response
>
>       iter #   1   av.it.:  13.9
>       thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.476E-02 "
>
>   It stopped here without any error warning.

it may have hit a memory limit. It is impossible to say anything
without a test job.

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