Thank you Szary for the help. Sujith ᐧ
On Sun, 14 Jul 2019 at 15:30, <[email protected]> wrote: > Send users mailing list submissions to > [email protected] > > To subscribe or unsubscribe via the World Wide Web, visit > https://lists.quantum-espresso.org/mailman/listinfo/users > or, via email, send a message with subject or body 'help' to > [email protected] > > You can reach the person managing the list at > [email protected] > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of users digest..." > > > Today's Topics: > > 1. Fully Relativistic Norm Conserving PBE type PP for Ge and I > (Sujith N.S.) > 2. Inverse of S operation (John McFarland) > 3. Re: Fully Relativistic Norm Conserving PBE type PP for Ge and > I (Maciej Szary) > 4. Re: Inverse of S operation (John McFarland) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Sat, 13 Jul 2019 22:24:14 +0530 > From: "Sujith N.S." <[email protected]> > To: [email protected] > Subject: [QE-users] Fully Relativistic Norm Conserving PBE type PP for > Ge and I > Message-ID: > < > cadowj_r_mnxiq_wjntvefa3qa7oi0wjkxohz8yehhgpuvvh...@mail.gmail.com> > Content-Type: text/plain; charset="utf-8" > > Dear All, > > Could anyone lead me to pseudopotential repository having Fully > Relativistic PBE Norm Conserving Pseudo Potential files ? (I needed PP for > *Ge > and I*). > > Thanks in advance, > Sujith > -- > "There are two mistakes one can make along the road to truth...not going > all the way, and not starting." > > *Sujith N.S.* > > Research Scholar > School of Physical Sciences > *N*ational *I*nstitute of *S*cience *E*ducation and *R*esearch > Bhubaneswar, P. O. Jatani; Pin: 752050; Khurda Dist.; Odisha; India > > Ph : +91 9494248681/ 9495591138 > +91 8296881487 > Email ID : [email protected] > ? > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20190713/b14834e3/attachment-0001.html > > > > ------------------------------ > > Message: 2 > Date: Sat, 13 Jul 2019 17:00:39 +0000 > From: "John McFarland" <[email protected]> > To: "[email protected]" > <[email protected]> > Subject: [QE-users] Inverse of S operation > Message-ID: > < > mn2pr05mb63339738a6dd68874313dfd9f2...@mn2pr05mb6333.namprd05.prod.outlook.com > > > > Content-Type: text/plain; charset="us-ascii" > > Dear all, > > ESPRESSO has a subroutine calles s_psi() that applies the S matrix to the > wavefunction. Is there a way to apply the inverse of S to the wavefunction? > > Also, is S constant throught the SCF iterations? > > Thanks in advance for any replies. > > Get Outlook for Android<https://aka.ms/ghei36> > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20190713/05fae76c/attachment-0001.html > > > > ------------------------------ > > Message: 3 > Date: Sat, 13 Jul 2019 19:09:14 +0200 > From: Maciej Szary <[email protected]> > To: [email protected] > Subject: Re: [QE-users] Fully Relativistic Norm Conserving PBE type PP > for Ge and I > Message-ID: <[email protected]> > Content-Type: text/plain; charset="utf-8"; Format="flowed" > > Dear Sujith, > > you should check: > http://theossrv1.epfl.ch/Main/Pseudopotentials > > Ge.rel-pbe-n-nc.UPF and I.rel-pbe-n-nc.UPF should be what you're looking > for. > > Regards, > Maciej Szary > PhD student, > Institute of Physics, > Poznan University of Technology > > On 7/13/19 6:54 PM, Sujith N.S. wrote: > > Dear All, > > > > Could anyone lead me to pseudopotential repository having Fully > > Relativistic PBE Norm Conserving Pseudo Potential files ? (I needed PP > > for *Ge and I*). > > > > Thanks in advance, > > Sujith > > -- > > "There are two mistakes one can make along the road to truth...not > > going all the way, and not starting." > > > > *Sujith N.S.* > > * > > * > > Research Scholar > > School of Physical Sciences > > *N*ational *I*nstitute of *S*cience *E*ducation and *R*esearch > > Bhubaneswar, P. O. Jatani; Pin: 752050;?Khurda Dist.; Odisha; India > > > > Ph : +91 9494248681/ 9495591138 > > ? ? ?+91 8296881487 > > Email ID : [email protected] <mailto:[email protected]> > > ? > > > > _______________________________________________ > > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso > ) > > users mailing list [email protected] > > https://lists.quantum-espresso.org/mailman/listinfo/users > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20190713/c777c594/attachment-0001.html > > > > ------------------------------ > > Message: 4 > Date: Sun, 14 Jul 2019 00:33:51 +0000 > From: "John McFarland" <[email protected]> > To: "[email protected]" > <[email protected]> > Subject: Re: [QE-users] Inverse of S operation > Message-ID: > < > bn8pr05mb632460dda1f4751b9065d880f2...@bn8pr05mb6324.namprd05.prod.outlook.com > > > > Content-Type: text/plain; charset="us-ascii" > > I think I have the answer. The subroutine S^-1 is sm1_psi and S only > changes if the ion positions change. > > Get Outlook for Android<https://aka.ms/ghei36> > > ________________________________ > From: John McFarland > Sent: Saturday, July 13, 2019 1:00:39 PM > To: [email protected] <[email protected]> > Subject: Inverse of S operation > > Dear all, > > ESPRESSO has a subroutine calles s_psi() that applies the S matrix to the > wavefunction. Is there a way to apply the inverse of S to the wavefunction? > > Also, is S constant throught the SCF iterations? > > Thanks in advance for any replies. > > Get Outlook for Android<https://aka.ms/ghei36> > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20190714/b4d345fe/attachment-0001.html > > > > ------------------------------ > > Subject: Digest Footer > > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users > > ------------------------------ > > End of users Digest, Vol 144, Issue 14 > ************************************** > -- "There are two mistakes one can make along the road to truth...not going all the way, and not starting." *Sujith N.S.* Research Scholar School of Physical Sciences *N*ational *I*nstitute of *S*cience *E*ducation and *R*esearch Bhubaneswar, P. O. Jatani; Pin: 752050; Khurda Dist.; Odisha; India Ph : +91 9494248681/ 9495591138 +91 8296881487 Email ID : [email protected]
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