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

[Paolo Giannozzi]

Likely, the calculation of stress with  DFT+U+J0 and PAW is not
implemented. It is not that simple to "fix the issue": it may take some
serious effort.

Paolo

On Wed, Jul 15, 2015 at 6:23 PM, Takenaka, Hiroyuki <
htakenaka at carnegiescience.edu> wrote:

> 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
>
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-- 
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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