[Wien] regarding hanging of job and mBJ

[tran at theochem.tuwien.ac.at]

You are using the most recent subroutine. With the older version, lapw0
could hang in rare cases. So, I don't understand why lapw0 is hanging
in your case.

On Tuesday 2016-10-25 14:42, Dr. K. C. Bhamu wrote:

>Date: Tue, 25 Oct 2016 14:42:08
>From: Dr. K. C. Bhamu <kcbhamu85 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: Re: [Wien] regarding hanging of job and mBJ
>
>Please find enclosed brj.f file.
>
>Sincerely
>------------------------------------------------
>Dr. K. C. Bhamu
>(UGC-Dr. D. S. Kothari Postdoc Fellow)
>Department of Physics
>Goa University, Goa-403 206
>India
>Mob. No.  +91-9975238952
>
>On Tue, Oct 25, 2016 at 5:04 PM, <tran at 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 12:18, Dr. K. C. Bhamu wrote:
>
>            Date: Tue, 25 Oct 2016 12:18:41
>            From: Dr. K. C. Bhamu <kcbhamu85 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: 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
>                 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 cases and
>            it doesn't matter that
>            which case I am running.
>
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>