[Wien] segfault in mixer

[Zhu, Jianxin]

I am curios. How come the value emin becomes so big? It is automatically set, no.

Jianxin

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  Original Message
From: Elias Assmann
Sent: Wednesday, November 11, 2015 8:53 AM
To: A Mailing list for WIEN2k users
Reply To: A Mailing list for WIEN2k users
Subject: Re: [Wien] segfault in mixer


On 11/11/2015 03:40 PM, Laurence Marks wrote:
> There is some code inside mixer.F which reduces the number of PW's to
> only those which are non-zero. With your clmval this is zero, so the
> array kzz in setn probably has a size of (3,0) which is zero. A zero
> size array will lead to a SIGSEGV, I suspect that ifort has decided that
> line 27 is where it is going to prefetch the first values of kzz (i.e.
> kzz(1,2) at line 30).
>
> Something went wrong earlier either (or both) in lapw1 & lapw2.

I think you are right, and I think I localized the problem.  EMIN in
case.in2 was set too large (0.53 to be precise).  Thus in case.output2
the band energies were reasonable, but the occupations were all zero.  I
have to wait for my batch job to start, but this looks promising.

The EMIN was probably a leftover from a charge distribution calculation.

Thanks for the help!

        Elias

--
Elias Assmann
Institute of Theoretical and Computational Physics
TU Graz                   ⟨https://itp.tugraz.at/⟩