[Wien] XCPOT = 99 is available?

[Chang-Jong Kang]

Dear Prof. Blaha and Tran,

Thank you for replying.

During initialization, I selected LSDA functional, and then I changed from
5 to 99 in case.in0 file.
When I started scf loop, the following error message appeared;

=============================================================
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line        Source

lapw0              0000000000492537  xcpot1_                   463  xcpot1.f
lapw0              000000000044AE66  MAIN__                   1865  lapw0.F
lapw0              0000000000403B6C  Unknown               Unknown  Unknown
libc.so.6          00000036B581ECDD  Unknown               Unknown  Unknown
lapw0              0000000000403A69  Unknown               Unknown  Unknown
13.408u 8.895s 0:22.53 98.9%    0+0k 184+128io 2pf+0w
error: command   /WIEN2k_12/lapw0para lapw0.def   failed
=============================================================

As you mentioned, it ran without any error, but in my case, the above lapw0
error always happened.

How could I settle it?

Many thanks,
Chang-Jong Kang


On Thu, Jul 11, 2013 at 5:59 PM, <tran at theochem.tuwien.ac.at> wrote:

> Hi,
>
> during initialization (init_lapw), these are the functionals listed in
> vxclm2.f from SRC_lstart (and not SRC_lapw0) that can be used.
> But, after the initialization is finished you can select any functional
> you want in case.in0 (e.g., 99) before starting scf.
>
> F. Tran
>
> On Thu, 11 Jul 2013, Chang-Jong Kang wrote:
>
> > Dear Prof. Blaha and Wien2k users,
> >
> > I found that some exchange-correlation functionals are available but
> > init_lapw dose not show them.
> >
> > The list of them is in the "vxclm2.f" source file in SRC_lapw0.
> >
> > Among them, IGRAD = 99 is Exc and Vxc = 0.
> >
> > I tried the # 99, x lstart error happened.
> >
> > When I again initialized it with XCPOT = 5 (LSDA) and then changed XCPOT
> to
> > 99,
> > x lapw0 error happened.
> >
> > My question is, how to use XCPOT # 99 (Exc and Vxc = 0).
> >
> > Is there any trick to use it?
> >
> >
> > Regards,
> > Chang-Jong Kang
> >
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