<div dir="ltr">Thank you Szary for the help. <div><br></div><div>Sujith</div></div><div hspace="streak-pt-mark" style="max-height:1px"><img alt="" style="width:0px;max-height:0px;overflow:hidden" src="https://mailfoogae.appspot.com/t?sender=ac3VqaXRoYjJ3QGdtYWlsLmNvbQ%3D%3D&type=zerocontent&guid=d47a8f3a-006d-49bd-9f75-55b6be3203b7"><font color="#ffffff" size="1">ᐧ</font></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sun, 14 Jul 2019 at 15:30, <<a href="mailto:users-request@lists.quantum-espresso.org">users-request@lists.quantum-espresso.org</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Send users mailing list submissions to<br>
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Today's Topics:<br>
<br>
1. Fully Relativistic Norm Conserving PBE type PP for Ge and I<br>
(Sujith N.S.)<br>
2. Inverse of S operation (John McFarland)<br>
3. Re: Fully Relativistic Norm Conserving PBE type PP for Ge and<br>
I (Maciej Szary)<br>
4. Re: Inverse of S operation (John McFarland)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Sat, 13 Jul 2019 22:24:14 +0530<br>
From: "Sujith N.S." <<a href="mailto:sujithb2w@gmail.com" target="_blank">sujithb2w@gmail.com</a>><br>
To: <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
Subject: [QE-users] Fully Relativistic Norm Conserving PBE type PP for<br>
Ge and I<br>
Message-ID:<br>
<<a href="mailto:CADOwJ_r_mnXiq_WJntvEFa3qA7Oi0WjKXohz8YehhgPUvVHd%2BQ@mail.gmail.com" target="_blank">CADOwJ_r_mnXiq_WJntvEFa3qA7Oi0WjKXohz8YehhgPUvVHd+Q@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear All,<br>
<br>
Could anyone lead me to pseudopotential repository having Fully<br>
Relativistic PBE Norm Conserving Pseudo Potential files ? (I needed PP for *Ge<br>
and I*).<br>
<br>
Thanks in advance,<br>
Sujith<br>
-- <br>
"There are two mistakes one can make along the road to truth...not going<br>
all the way, and not starting."<br>
<br>
*Sujith N.S.*<br>
<br>
Research Scholar<br>
School of Physical Sciences<br>
*N*ational *I*nstitute of *S*cience *E*ducation and *R*esearch<br>
Bhubaneswar, P. O. Jatani; Pin: 752050; Khurda Dist.; Odisha; India<br>
<br>
Ph : +91 9494248681/ 9495591138<br>
+91 8296881487<br>
Email ID : <a href="mailto:sujith.s@niser.ac.in" target="_blank">sujith.s@niser.ac.in</a><br>
?<br>
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Message: 2<br>
Date: Sat, 13 Jul 2019 17:00:39 +0000<br>
From: "John McFarland" <<a href="mailto:jm18ec@my.fsu.edu" target="_blank">jm18ec@my.fsu.edu</a>><br>
To: "<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>"<br>
<<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
Subject: [QE-users] Inverse of S operation<br>
Message-ID:<br>
<<a href="mailto:MN2PR05MB63339738A6DD68874313DFD9F2CD0@MN2PR05MB6333.namprd05.prod.outlook.com" target="_blank">MN2PR05MB63339738A6DD68874313DFD9F2CD0@MN2PR05MB6333.namprd05.prod.outlook.com</a>><br>
<br>
Content-Type: text/plain; charset="us-ascii"<br>
<br>
Dear all,<br>
<br>
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?<br>
<br>
Also, is S constant throught the SCF iterations?<br>
<br>
Thanks in advance for any replies.<br>
<br>
Get Outlook for Android<<a href="https://aka.ms/ghei36" rel="noreferrer" target="_blank">https://aka.ms/ghei36</a>><br>
<br>
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<br>
Message: 3<br>
Date: Sat, 13 Jul 2019 19:09:14 +0200<br>
From: Maciej Szary <<a href="mailto:maciejjanszary@gmail.com" target="_blank">maciejjanszary@gmail.com</a>><br>
To: <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
Subject: Re: [QE-users] Fully Relativistic Norm Conserving PBE type PP<br>
for Ge and I<br>
Message-ID: <<a href="mailto:696b024d-c912-067d-87c2-eb53f72980e8@gmail.com" target="_blank">696b024d-c912-067d-87c2-eb53f72980e8@gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"; Format="flowed"<br>
<br>
Dear Sujith,<br>
<br>
you should check:<br>
<a href="http://theossrv1.epfl.ch/Main/Pseudopotentials" rel="noreferrer" target="_blank">http://theossrv1.epfl.ch/Main/Pseudopotentials</a><br>
<br>
Ge.rel-pbe-n-nc.UPF and I.rel-pbe-n-nc.UPF should be what you're looking <br>
for.<br>
<br>
Regards,<br>
Maciej Szary<br>
PhD student,<br>
Institute of Physics,<br>
Poznan University of Technology<br>
<br>
On 7/13/19 6:54 PM, Sujith N.S. wrote:<br>
> Dear All,<br>
><br>
> Could anyone lead me to pseudopotential repository having Fully <br>
> Relativistic PBE Norm Conserving Pseudo Potential files ? (I needed PP <br>
> for *Ge and I*).<br>
><br>
> Thanks in advance,<br>
> Sujith<br>
> -- <br>
> "There are two mistakes one can make along the road to truth...not <br>
> going all the way, and not starting."<br>
><br>
> *Sujith N.S.*<br>
> *<br>
> *<br>
> Research Scholar<br>
> School of Physical Sciences<br>
> *N*ational *I*nstitute of *S*cience *E*ducation and *R*esearch<br>
> Bhubaneswar, P. O. Jatani; Pin: 752050;?Khurda Dist.; Odisha; India<br>
><br>
> Ph : +91 9494248681/ 9495591138<br>
> ? ? ?+91 8296881487<br>
> Email ID : <a href="mailto:sujith.s@niser.ac.in" target="_blank">sujith.s@niser.ac.in</a> <mailto:<a href="mailto:sujith.s@niser.ac.in" target="_blank">sujith.s@niser.ac.in</a>><br>
> ?<br>
><br>
> _______________________________________________<br>
> Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
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<br>
Message: 4<br>
Date: Sun, 14 Jul 2019 00:33:51 +0000<br>
From: "John McFarland" <<a href="mailto:jm18ec@my.fsu.edu" target="_blank">jm18ec@my.fsu.edu</a>><br>
To: "<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>"<br>
<<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
Subject: Re: [QE-users] Inverse of S operation<br>
Message-ID:<br>
<<a href="mailto:BN8PR05MB632460DDA1F4751B9065D880F2CC0@BN8PR05MB6324.namprd05.prod.outlook.com" target="_blank">BN8PR05MB632460DDA1F4751B9065D880F2CC0@BN8PR05MB6324.namprd05.prod.outlook.com</a>><br>
<br>
Content-Type: text/plain; charset="us-ascii"<br>
<br>
I think I have the answer. The subroutine S^-1 is sm1_psi and S only changes if the ion positions change.<br>
<br>
Get Outlook for Android<<a href="https://aka.ms/ghei36" rel="noreferrer" target="_blank">https://aka.ms/ghei36</a>><br>
<br>
________________________________<br>
From: John McFarland<br>
Sent: Saturday, July 13, 2019 1:00:39 PM<br>
To: <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a> <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
Subject: Inverse of S operation<br>
<br>
Dear all,<br>
<br>
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?<br>
<br>
Also, is S constant throught the SCF iterations?<br>
<br>
Thanks in advance for any replies.<br>
<br>
Get Outlook for Android<<a href="https://aka.ms/ghei36" rel="noreferrer" target="_blank">https://aka.ms/ghei36</a>><br>
<br>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><font size="2" face="tahoma, sans-serif"><font>"</font><span style="color:rgb(0,0,0);line-height:15.99px;background-color:rgb(235,236,228)">There are two mistakes one can make along the road to truth...not going all the way, and not starting."</span></font></div><div dir="ltr"><font face="georgia, serif"><br></font></div><div dir="ltr"><font face="monospace, monospace"><b>Sujith N.S.</b></font></div><div dir="ltr"><font face="monospace, monospace"><b><br></b></font></div><div dir="ltr"><div style="font-size:small"><font face="monospace, monospace">Research Scholar</font></div><div style="font-size:small"><font face="monospace, monospace">School of Physical Sciences</font></div><div style="font-size:small"><font face="monospace, monospace"><b>N</b>ational <b>I</b>nstitute of <b>S</b>cience <b>E</b>ducation and <b>R</b>esearch </font></div><div><font face="monospace, monospace" style="font-size:small">Bhubaneswar, </font><span style="font-size:small;font-family:monospace,monospace">P. O. Jatani; </span><span style="font-family:monospace,monospace;font-size:small">Pin: 752050;</span><span style="font-family:monospace,monospace;font-size:small"> Khurda Dist.; Odisha; India</span></div><div dir="ltr" style="font-size:small"><font face="monospace, monospace"><br></font></div><div dir="ltr" style="font-size:small"><font face="monospace, monospace">Ph : +91 9494248681/ 9495591138</font></div><div dir="ltr" style="font-size:small"><font face="monospace, monospace"> +91 8296881487</font></div><div style="font-size:small"><font face="monospace, monospace">Email ID : <a href="mailto:sujith.s@niser.ac.in" target="_blank">sujith.s@niser.ac.in</a></font></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div>