[QE-users] users Digest, Vol 144, Issue 14
Sujith N.S.
sujithb2w at gmail.com
Wed Jul 17 07:58:37 CEST 2019
Thank you Szary for the help.
Sujith
ᐧ
On Sun, 14 Jul 2019 at 15:30, <users-request at lists.quantum-espresso.org>
wrote:
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> 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." <sujithb2w at gmail.com>
> To: users at lists.quantum-espresso.org
> Subject: [QE-users] Fully Relativistic Norm Conserving PBE type PP for
> Ge and I
> Message-ID:
> <
> CADOwJ_r_mnXiq_WJntvEFa3qA7Oi0WjKXohz8YehhgPUvVHd+Q at 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 : sujith.s at niser.ac.in
> ?
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> ------------------------------
>
> Message: 2
> Date: Sat, 13 Jul 2019 17:00:39 +0000
> From: "John McFarland" <jm18ec at my.fsu.edu>
> To: "users at lists.quantum-espresso.org"
> <users at lists.quantum-espresso.org>
> Subject: [QE-users] Inverse of S operation
> Message-ID:
> <
> MN2PR05MB63339738A6DD68874313DFD9F2CD0 at MN2PR05MB6333.namprd05.prod.outlook.com
> >
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>
> 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>
>
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> ------------------------------
>
> Message: 3
> Date: Sat, 13 Jul 2019 19:09:14 +0200
> From: Maciej Szary <maciejjanszary at gmail.com>
> To: users at lists.quantum-espresso.org
> Subject: Re: [QE-users] Fully Relativistic Norm Conserving PBE type PP
> for Ge and I
> Message-ID: <696b024d-c912-067d-87c2-eb53f72980e8 at gmail.com>
> 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 : sujith.s at niser.ac.in <mailto:sujith.s at niser.ac.in>
> > ?
> >
> > _______________________________________________
> > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso
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> > users mailing list users at lists.quantum-espresso.org
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> ------------------------------
>
> Message: 4
> Date: Sun, 14 Jul 2019 00:33:51 +0000
> From: "John McFarland" <jm18ec at my.fsu.edu>
> To: "users at lists.quantum-espresso.org"
> <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] Inverse of S operation
> Message-ID:
> <
> BN8PR05MB632460DDA1F4751B9065D880F2CC0 at BN8PR05MB6324.namprd05.prod.outlook.com
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>
> 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: users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
> 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>
>
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> 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 : sujith.s at niser.ac.in
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