[Wien] Is this a bug?

[whoming]

Dear Prof. P.Blaha and other WIEN2K Users,
       Thank you very much for you kindly help. I am using runsp -orb -so.
And I have found that it is true that lapwdm -dn -c had not been executed.
And in runsp -orb it had been down.
       Best wishes!
Yours,
whoming
----- Original Message ----- 
From: "Peter Blaha" <pblaha at zeus.theochem.tuwien.ac.at>
To: <wien at zeus.theochem.tuwien.ac.at>
Sent: Monday, September 29, 2003 2:29 PM
Subject: Re: [Wien] Is this a bug?


> On Sat, 27 Sep 2003, whoming wrote:
> 
> > Dear WIEN2K users,
> >
> >          I have found that when using runsp_lapw -orb to do LSDA+U calculation of the system without inversion symmetry there will be no calculation of "lapwdm -dn -c" in the
> > procedure.
> >         Is it a bug or there is no need to do "lapwdm -dn -c" just like lapwso -up -c is enough?
> 
> Do you use:
> runsp -orb     or
> runsp -orb -so     ???
> 
> In the first case you need  lapwdm -dn -c
> in the second you don't.
> 
> lapwdmc:
> if ( -e $file.scfdmup ) rm $file.scfdmup
> if ( -e $file.scfdmdn ) rm $file.scfdmdn
> testinput $file.in2c error_input
> if ( ! $?dm ) then
>  if ( "$orb" != "-orb" ) goto lapw1cs
>  if ( $?orbc ) goto lapw1cs
> endif
> testinput $file.indmc error_input
> total_exec lapwdm -up $para $so -c
> if ( "$so" != "-so" ) then                       <-------
> total_exec lapwdm -dn $para -c
> endif
> 
> 
>                                       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    WWW: http://info.tuwien.ac.at/theochem/
> --------------------------------------------------------------------------
> 
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