[Pw_forum] Unexpected error occurred in stress calculation with DFT+U+J0 and PAW

[Takenaka, Hiroyuki]

Dear all,

I am running a relaxation calculation job using espresso-5.1.2 with
DFT+U+J0 and PAWs for a system which contains Mn.

>From pwscf, when the calculation reached stress calculation, I got the
reply,
"     entering subroutine stress ...

 iatw =          10 natw =           5"

and jobs were terminated.

If I remove Mn, and I don't apply U+J0 and spin polarization, I don't get
error message.

I also tested the same  system which contains Mn using norm conserving
pseudo potentials with DFT+U+J0 and the test calculation was done without
any problems.

Could someone please fix the issue?

Best regards,

Takenaka
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20150715/ae35bd62/attachment.html>