> >>On Tue, Oct 25, 2016 at 5:04 PM, <t...@theochem.tuwien.ac.at> wrote:
> >> >> In this case I don't understand why lapw0 is hanging. Can you
> >> >> send the subroutine brj.f?
> >> >>
> >> >> On Tuesday 2016-10-25 12:
gt;>From: Dr. K. C. Bhamu <kcbham...@gmail.com>
>> >>Reply-To: A Mailing list for WIEN2k users
>> >> <wien@zeus.theochem.tuwien.ac.at>
>> >>To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
>> >>Subject: Re: [Wien]
t; >>From: Dr. K. C. Bhamu <kcbham...@gmail.com>
>> >>Reply-To: A Mailing list for WIEN2k users
>> >> <wien@zeus.theochem.tuwien.ac.at>
>> >>To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
>> >>Subject:
16 14:42:08
> >>From: Dr. K. C. Bhamu <kcbham...@gmail.com>
> >>Reply-To: A Mailing list for WIEN2k users <w...@zeus.theochem.tuwien.ac.
> at>
> >>To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
> >>Subject: Re: [Wien] regardin
C. Bhamu <kcbham...@gmail.com>
> >>Reply-To: A Mailing list for WIEN2k users <w...@zeus.theochem.tuwien.ac.
> at>
> >>To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
> >>Subject: Re: [Wien] regarding hanging of job and mBJ
> >>
te: Tue, 25 Oct 2016 14:42:08
>>From: Dr. K. C. Bhamu <kcbham...@gmail.com>
>>Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
>>To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
>>Subject: Re: [Wien] reg
ien.ac.at>
To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
Subject: Re: [Wien] regarding hanging of job and mBJ
Probably your are using an old version of WIEN2k with the old
scheme
to find the solution of the nonlinear equation in brj.f. You
shoul
> Probably your are using an old version of WIEN2k with the old scheme
> to find the solution of the nonlinear equation in brj.f. You should get
> the new version brj.f which avoids such problems.
>
No, I am using latest version of Wien2k with mkl+ifort.
It is not for all case. It happens for few
Yes it happens when lapw0 starts after couple of cycles.
Probably your are using an old version of WIEN2k with the old scheme
to find the solution of the nonlinear equation in brj.f. You should get
the new version brj.f which avoids such problems.
Should I re-run with a clean_lapw or just
Thank you Tran for your useful answer. Please see my reply.
Hi,
>
> At which point is such a calculation hanging? When lapw0 is running?
>
Yes it happens when lapw0 starts after couple of cycles.
Beside this, I don't think that there is a problem with a calculation if
> finally you could
Hi,
At which point is such a calculation hanging? When lapw0 is running?
Beside this, I don't think that there is a problem with a calculation if
finally you could converge it.
After force minimization with LDA or PBE, then do the mBJ calculation
without -fc. -fc is necessary if you do geometry
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