[Wien] Restarting HF with SO

[tran at theochem.tuwien.ac.at]

Hi,

Try eventually that:
-save the calculation (save_lapw some_name) and rename GaPwurtHSE-DielSO-1.vectorhf_old as some_name.vectorhf
-create a new fresh directory where you copy the files some_name.*
-restore the calculation (restore -f some_name)
-restart the calculation

But I'm afraid that it won't work if case.energyhf is not complete.

FT

On Thursday 2017-05-18 13:29, Luis Ogando wrote:

>Date: Thu, 18 May 2017 13:29:42
>From: Luis Ogando <lcodacal at gmail.com>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>Subject: [Wien] Restarting HF with SO
>
>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@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
>
>
>