[Wien] GaAs: error SCF!!

[Peter Blaha]

You misunderstood something:
GaAs does not have inversion symmetry, thus one must run the 1c/2c
Usually this is triggered automtically during init_lapw and it should 
create   case.in1c and case.in2c
The presence of these files AND the absence of case.in1 !!! trigggers 
the use of the proper lapw1c instead of lapw1.

Maybe it is best to start over again in a new task/directory.

Am 16.11.2010 22:51, schrieb Jose Alfredo Camargo Martinez:
> Dear Prof. Blaha and Wien2K users,
>
> We ran GaAs.struct in Wien2k version 09, runs smoothly. We obtained an
> EF = 0,4.
>
> Now, in Wien2k10for GaAs.struct were obtained GaAs.in2c, GaAs.in1c and
> rename them as GaAs.in1 and GaAs.in2, ran the SCF, which converge and
> you get an EF = 0.10804!, But does not allow make Tasks!!
>
> Also, on the advice of Dr. Lyudmila Dobysheva, I change bsd-csh to tcsh
> in Lapw1, but neither worked.
>
> What should be the procedure to follow to correct the error?
>
> J. Camargo
> Department of Physics
> CINVESTAV-Mexico
> ------------------------------------------------------------------------
> *De:* Peter Blaha <pblaha at theochem.tuwien.ac.at>
> *Para:* A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> *Enviado:* mié,10 noviembre, 2010 05:08
> *Asunto:* Re: [Wien] GaAs: error SCF!!
>
> GaAs does not have inversion symmetry, thus it should use case.in1c and
> not case.in1.
>
> Check your struct file (for inversion), and lapw1.def. In the latter
> case.in1c should
> be listed. Eventually you have the same problem in x_lapw as was listed
> before on the
> mailing list, when "automatic determination of complex cases" did not
> work out properly.
>
> Am 09.11.2010 18:26, schrieb Jose Alfredo Camargo Martinez:
>  > Dear Wien2k users,
>  > I build GaAs.struct, SCF run and get the following error:
>  >
>  > hup: Command not found.
>  > Invalid null command.
>  > LAPW0 END
>  > Invalid null command.
>  > forrtl: severe (24): end-of-file during read, unit 5, file
> /home/sork/WIEN2k/GaASI/GaASI.in1
>  > Image PC Routine Line Source
>  > lapw1 0859F5FD Unknown Unknown Unknown
>  > lapw1 0859EB75 Unknown Unknown Unknown
>  > lapw1 0855C5D8 Unknown Unknown Unknown
>  > lapw1 0852635A Unknown Unknown Unknown
>  > lapw1 08525C7B Unknown Unknown Unknown
>  > lapw1 085436FA Unknown Unknown Unknown
>  > lapw1 08064B51 inilpw_ 361 inilpw.f
>  > lapw1 08066E8F MAIN__ 42 lapw1_tmp_.F
>  > lapw1 080482A1 Unknown Unknown Unknown
>  > lapw1 085AA840 Unknown Unknown Unknown
>  > lapw1 08048161 Unknown Unknown Unknown
>  >
>  > > stop error
>  >
>  > Check GaAs.struct, I'm almost sure it is correct. I can not find the
> error.
>  >
>  > What am I doing wrong?
>  >
>  > Thank you for your attention and cooperation.
>  >
>  > J. Camargo
>  > Department of Physics
>  > Escuchar
>  > Leer fonéticamente
>  > CINVESTAV-Mexico
>  >
>  >
>  >
>  >
>  > _______________________________________________
>  > Wien mailing list
>  > Wien at zeus.theochem.tuwien.ac.at <mailto:Wien at zeus.theochem.tuwien.ac.at>
>  > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
> --
>
> P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
> Email: blaha at theochem.tuwien.ac.at <mailto:blaha at theochem.tuwien.ac.at>
> WWW: http://info.tuwien.ac.at/theochem/
> --------------------------------------------------------------------------
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at <mailto:Wien at zeus.theochem.tuwien.ac.at>
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671