[Wien] Restarting HF with SO

[Luis Ogando]

Dear Prof. Marks and Prof. Tran,

   I would like to thank you very much for your help.
   I have implemented Prof. Tran's suggestion. Let's cross the fingers and
see what happens.
   Thank you again !
   All the best,
                  Luis

2017-05-19 5:57 GMT-03:00 <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
>>
>>
>>
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