[Wien] runsp -it: lapw1 called thrice?

Elias Assmann elias.assmann at gmail.com
Fri Oct 30 13:28:27 CET 2015


On 10/30/2015 01:03 PM, Laurence Marks wrote:
> This is normal. You will see that the second call has no "-it". The
> shell script detects if there is a problem with the iterative mode and
> switches to non-iterative diagonalization.

Thank you for the clarification.  I had never noticed the behavior
before.  I guess this also explains why I sometimes see ‘-it -up; -up;
-dn’, and sometimes ‘-it -up; -it -dn; -dn’.

	Elias



-- 
Elias Assmann
Institute of Theoretical and Computational Physics
TU Graz                   ⟨https://itp.tugraz.at/⟩

-------------- next part --------------
A non-text attachment was scrubbed...
Name: signature.asc
Type: application/pgp-signature
Size: 880 bytes
Desc: OpenPGP digital signature
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20151030/0c0ba515/attachment.asc>


More information about the Wien mailing list