[Pw_forum] (no subject)

Gabriele Sclauzero sclauzer at sissa.it
Wed Aug 18 09:51:06 CEST 2010

Dear Alvaro,

    if you are doing a calculation for an isolated molecule (with a 
single k-point), then the code should print the HOMO and the LUMO levels 
at the end of the SCF loop. If I understand well, the SOMO is a singly 
occupied HOMO, hence your molecule is magnetic. If you fix the total 
magnetization then your calculation should converge without using the 
broadening of occupations and the code will still print HOMO and LUMO 
Once you have identified the band index corresponding to your SOMO you 
can plot the KS eigenstate through the pp.x utility (please see related 
documentation and examples).



On 08/18/2010 12:06 AM, Álvaro Alves wrote:
> Dear all, how do I get the SOMO (Singly Occupied Molecular Orbital) in 
> PWscf?
> Regards,
> A. S. Santos
> Universidade Federal Fluminense
> Niterói - Rio de Janeiro - Brasil
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum


Gabriele Sclauzero, EPFL SB ITP CSEA
PH H2 462, Station 3, CH-1015 Lausanne

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20100818/b903c324/attachment.html>

More information about the users mailing list