[Wien] how to start an mBJ after a GGA calculation of the band structure and an unexplicable error

[Fabiana Da Pieve]

Dear Prof. /Dr. Tran

Thank you very much for your answer.
Yes indeed you are right, if the klist file is the one related to the
SCF GGA run I should be able to start the mBJ run without problems.
I was confused by the idea that , since I also calculated the band
structure in that directory (with a different number of k point with
respect tot he SCF GGA run), the klist file now could have been
different from the one of the SCF GGA run.
But actually these "kilst" files for the SCF and the band structure
calculation are named differently !! (indeed the klist file for the
band structure, when it is generated, it is actually generated as
klist_band....)

Thanks a lot !
Fabiana





2013/10/2, tran at theochem.tuwien.ac.at <tran at theochem.tuwien.ac.at>:
> I don't know what can be the problem in your "low parameters"
> directory, but maybe a "clean_lapw" or running on another machine
> can help.
>
> In your "high parameters" directory, if case.klist is the proper
> file then you can do the preparatory steps for the mBJ as usual.
>
> F. Tran
>
> On Wed, 2 Oct 2013, Fabiana Da Pieve wrote:
>
>> Dear Wien2k developers
>>
>> I am continuing my Tran-Blaha mBJ studies on a series of crystals, and
>> most of them are proceeding fine (one has finished and compares well
>> with GW).
>> However, for one of them, I have a problem. I have two different sets
>> of calculations for it:
>>
>> 1) one is done with quite high parameters (only at the GGA level) and
>> it worked fine, I did the usual things (SCF,DOS and band structure).
>>
>> 2) Then I wanted to do the TB-mBJ, and I decided to RE-run (in a
>> different directory) the preparatory GGA SCF cycle with lower
>> parameters with respect to case 1). I do not know why, but this time
>> the GGA runs fails, with the messages in the dayfile and in the error
>> file that I report below. I have tried to re-initialize the
>> calculation and re-run the calculation several times, but it always
>> fails. Why it fails and why before it was working is unexplicable to
>> me !!
>>
>> So: I said to myself, ok, let's forget about this "low parameters"
>> calculation and let's run the mBJ on the very initial GGA run (with
>> high parameters). However, in this directory I have calculated, as I
>> said before, the GGA DOS and the GGA band structure, exactly in this
>> order. The GGA band structure is done on a different number of k
>> points with respect to the initial GGA SCF run.
>>
>> How can I start now an mBJ calculation in this directory ?
>> Do I have to regenerate the klist file, as it was for the initial GGA
>> run, and then maybe relaunch lapw1, before doing all the preparatory
>> steps for the mBJ (i.e. create case.inm_vresp, set r2v in case.in0 and
>> do run_lapw -NI -i 1) ???
>> (if you could explain things step by step it would be very helpful for
>> me)
>>
>> Thank you very much for your help and patience
>> Fabiana
>>
>> These are the errors I get for the "low parameters" GGA SCF run:
>>
>> in thedayfile:
>>
>>>   lapw2 -p    (02:59:27) running LAPW2 in parallel mode
>> **  LAPW2 crashed!
>> error: command   /data/home/lamoen/wien2k-11/lapw2para lapw2.def   failed
>>>   stop error
>>
>> and the message in the error file:
>>
>> cp: cannot stat `.in.tmp': No such file or directory
>> rm: cannot remove `.in.tmp': No such file or directory
>> rm: cannot remove `.in.tmp1': No such file or directory
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