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 < [email protected]> 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 > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- 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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