[Wien] Restarting HF with SO

[Luis Ogando]

   I do not know if it is relevant, but my calculation is complex (-c).
   Thank you again,
                    Luis


2017-05-18 8:29 GMT-03:00 Luis Ogando <lcodacal at gmail.com>:

> Dear Wien2k community,
>
>    I am trying to calculate the dielectric function for wurtzite GaP using
> -hf and -so as previously discussed (  http://www.mail-archive.com/
> wien at zeus.theochem.tuwien.ac.at/msg14603.html  ).
>    There was a shut down of the machine during the  hf  execution in the
> first step of the calculation  (  run_lapw -hf ...  ). When the machine
> came back, I removed the case.vectorhf (case.vectorhf_old is still there)
> and case.energyhf.  Then, I executed
>
> run_lapw -hf -NI -s hf -ec 0.0001 -cc 0.0001 -i 200
>
> trying to restart the calculation (non-parallel execution due to the HF x
> SO issue discussed in the previous messages above).
>    The calculation restarted without a problem, but when the the
> case.vectorhf reached 187MB (less than a half of the expected size, see
> below) I got an error.
>
> -rw-r--r-- 1 luisoda luisoda 187M Mai 18 03:51 GaPwurtHSE-DielSO-1.vector
> -rw-r--r-- 1 luisoda luisoda 187M Mai 18 00:14 GaPwurtHSE-DielSO-1.vectorhf
> -rw-r--r-- 1 luisoda luisoda 565M Abr 23 21:33
> GaPwurtHSE-DielSO-1.vectorhf_old
>
>    The only related error message I found it was:
>
> error in calc_h: info not equal to 0
>
>    I am probably making a mistake when restarting the calculation and I
> would really appreciate any help with this issue.
>    Many thanks in advance.
>    All the best,
>              Luis
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20170518/370485d8/attachment.html>