[QE-users] Error in PWCOND calculation

Mayuri Bora mayu219 at tezu.ernet.in
Thu Feb 17 15:05:51 CET 2022


Dear QE users,

I am trying to calculate the PWCOND calculation in semiconductor trilayer
systems QE-5.2.0 with 36 no. of atoms in the unit cell for 9 9 1 k points.
After few minutes of calculation it gives an error as follows


 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine four (1):
     ls not programmed
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

I will be thankful for the help.

regards
Mayuri



Mayuri Bora
INSPIRE Fellow
Advanced Functional Material Laboratory
Tezpur University
Napaam
http://www.tezu.ernet.in/afml/


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