[Wien] XCPOT = 99 is available?

[tran at theochem.tuwien.ac.at]

Send us the file xcpot1.f.

On Thu, 11 Jul 2013, Chang-Jong Kang wrote:

> 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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