[Wien] Is this a bug?

Peter Blaha pblaha at zeus.theochem.tuwien.ac.at
Mon Sep 29 08:29:58 CEST 2003

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.

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
testinput	$file.indmc error_input
total_exec	lapwdm -up $para $so -c
if ( "$so" != "-so" ) then                       <-------
total_exec	lapwdm -dn $para -c

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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