[Pw_forum] pw.x stops with "Starting wfc are atomic"

zhs064 zhs064 at mail.usask.ca
Tue Mar 18 18:17:45 CET 2008

Dear Pwscf users:

    I'm using the PWSCF v.3.2.3 to perform geometry optimization.
When I set the value of "ecutwfc" larger than 45.5 Ry (including 45.5), 
the pw.x will
stop with "Starting wfc are atomic", I tried to wait for at least about
5 or 6 hours and it still stopped there. When I set "ecutwfc" lower than
45.5 (even 45.49), the pw.x will work well.
    Many thanks for your help.

Zhe Song
University of Saskatchewan

More information about the users mailing list