Hi Thomas, Here is my input file, I have modified the EPFL-THEOS one. I have attached both input and test file (out put). But I found a pw-91 GGA, one which is verified by Paolo. It has a valence configuration of [Ar] 3d2 4s0, which is close to Ti4+. I started using the same.
One I have attached is PBE and my relax calculations did not converge. Regards, Manu (University of Waterloo) On Mon, Aug 29, 2016 at 7:21 AM, Paolo Giannozzi <p.gianno...@gmail.com> wrote: > On Mon, Aug 29, 2016 at 1:17 PM, Thomas Brumme <thomas.bru...@mpsd.mpg.de> > wrote: > > >> I would say, that it is usually a bad sign if there are nodes which >> shouldn't be there, but I could be wrong... >> > ... but you aren't: pseudized atomic wavefunctions should be nodeless > > Paolo > > On 08/27/2016 09:06 PM, Manu Hegde wrote: > >> Hello All, >> Posting again there was a typo. >> I am trying to generate Ti pseudopotential with oxidation state *+4*. I >> have assumed valelnce electronic configurations as ''[Ar] 3d0.0 4s0 4p0''. >> When I did the PP test, i found this warning >> Warning: n=1, l=0 expected 0 nodes, found 3 >> Setting wfc to zero for this iteration >> >> Is it okay to use this PP for further calculations? >> >> Thank You, >> >> Manu >> >> (University of Waterloo) >> >> On Sat, Aug 27, 2016 at 2:58 PM, Manu Hegde <mhe...@uwaterloo.ca> wrote: >> >>> Hello All, >>> >>> I am trying to generate Ti pseudopotential with oxidation state +5. I >>> have assumed valelnce electronic configurations as ''[Ar] 3d0.0 4s0 4p0''. >>> When I did the PP test, i found this warning >>> Warning: n=1, l=0 expected 0 nodes, found 3 >>> Setting wfc to zero for this iteration >>> >>> Is it okay to use this PP for further calculations? >>> >>> Thank You, >>> >>> Manu >>> >>> (University of Waterloo) >>> >> >> >> >> _______________________________________________ >> Pw_forum mailing >> listPw_forum@pwscf.orghttp://pwscf.org/mailman/listinfo/pw_forum >> >> >> -- >> Dr. rer. nat. Thomas Brumme >> Max Planck Institute for the Structure and Dynamics of Matter >> Luruper Chaussee 149 >> 22761 Hamburg >> >> Tel: +49 (0)40 8998 6557 >> >> email: thomas.bru...@mpsd.mpg.de >> >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum@pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> >> -- >> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, >> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy >> Phone +39-0432-558216, fax +39-0432-558222 >> >> >> >> <http://pwscf.org/mailman/listinfo/pw_forum> > > <http://pwscf.org/mailman/listinfo/pw_forum> > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum >
test1.ld1.in
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test123.ld1.out
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