[QE-users] users Digest, Vol 171, Issue 20
Akash Saxena
aksh8678 at gmail.com
Fri Oct 22 20:50:06 CEST 2021
Dear Mahmoud Payami,
I appreciate your help, it worked.
Can you please solve my one more query i.e., I am using ( cell_dofree =
"2Dxy" ) flag. But, at the starting of the output, it is written as a
warning that this flag is ignored. I want to know how could I correct it.
Regards
Akash
Savitri Bai Phule Pune University
India
On Fri, Oct 22, 2021 at 3:30 PM <users-request at lists.quantum-espresso.org>
wrote:
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> Today's Topics:
>
> 1. Calculation error Quantum Espresso 6.7 (Akash Saxena)
> 2. Re: Calculation error Quantum Espresso 6.7
> (Mahmoud Payami Shabestari)
> 3. Application of electric field and its effect on ldos
> (Satyasiban Dash ph19d005)
> 4. DF2 with non-collinear spin (Ronald Cohen)
> 5. Re: DF2 with non-collinear spin (Ronald Cohen)
> 6. Nvidia A100 / Possible implementation (Chiara Biz)
> 7. Application of electric field (Satyasiban Dash ph19d005)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Thu, 21 Oct 2021 22:09:32 +0530
> From: Akash Saxena <aksh8678 at gmail.com>
> To: users at lists.quantum-espresso.org
> Subject: [QE-users] Calculation error Quantum Espresso 6.7
> Message-ID:
> <CACMi9wtHwi3F1WW2+VAe-9xF1u7Phtpzpn=
> 8jo5+k62UtXJtTQ at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear User,
>
> I am performing a relaxed calculation for my system of bilayer
> graphene consisting of 48 atoms. But, my calculation halts after 2 SCF
> steps stating the error that
>
> energy_new > energy_old
>
> Please let me know why this error could have been generated and what should
> I do to correct this?
>
> Regards.
> Akash
> Savitri Bai Phule Pune University
> Lucknow, India.
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> ------------------------------
>
> Message: 2
> Date: Thu, 21 Oct 2021 21:24:09 +0330
> From: "Mahmoud Payami Shabestari" <mpayami at aeoi.org.ir>
> To: "Quantum ESPRESSO users Forum" <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] Calculation error Quantum Espresso 6.7
> Message-ID: <WC20211021175409.5310EE at aeoi.org.ir>
> Content-Type: text/plain; charset="us-ascii"
>
> Dear Akash,
>
>
>
> Decreasing beta_mix from default value of 0.7 may solve your problem.
>
> Bests
>
> Mahmoud Payami
>
> --------------------------------
>
> NSTRI, AEOI, Tehran, Iran
>
> Email: mpayami at aeoi.org.ir
>
> Phone: +98 (0)21 82066504
> --------------------------------------------------------
>
>
>
>
> From: Akash Saxena <aksh8678 at gmail.com>
> To: users at lists.quantum-espresso.org
> Date: Thu, 21 Oct 2021 22:09:32 +0530
> Subject: [QE-users] Calculation error Quantum Espresso 6.7
>
>
> Dear User,
>
>
> I am performing a relaxed calculation for my system of bilayer graphene
> consisting of 48 atoms. But, my calculation halts after 2 SCF steps
> stating
> the error that
>
>
> energy_new > energy_old
>
>
> Please let me know why this error could have been generated and what
> should
> I do to correct this?
>
>
> Regards.
> Akash
> Savitri Bai Phule Pune University
> Lucknow, India.
> -------------- next part --------------
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>
> ------------------------------
>
> Message: 3
> Date: Fri, 22 Oct 2021 00:48:54 +0530
> From: Satyasiban Dash ph19d005 <ph19d005 at smail.iitm.ac.in>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: [QE-users] Application of electric field and its effect on
> ldos
> Message-ID:
> <CAK6DtVDR381=
> ML1Pe0KDymBf_T1d7p8BLOod42A-8-9Pu0qMmw at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Users
> I am trying to apply an electric field in a unit cell and check how its
> affecting its LDOS. But before moving forward with this I have few doubts
> regarding this. Please let me know if possible
>
> 1. Does application of electric field affect any change in LDOS and can it
> be observed for small potential (2 V) ?
>
> 2. Out of field and constant field which one is good for this job and can
> we also check the effects in a particular direction ?
>
> I tried with fixed field scf but it only calculated polarizability as extra
> in each step. I am not looking for polarization.
>
> Thank You. Regards
>
> Satya
> Research Scholar
> IIT Madras.
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> ------------------------------
>
> Message: 4
> Date: Thu, 21 Oct 2021 17:04:52 -0400
> From: Ronald Cohen <rcohen at carnegiescience.edu>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: [QE-users] DF2 with non-collinear spin
> Message-ID: <09f7e7b5-6465-46c9-b84c-5869e654e04d at Spark>
> Content-Type: text/plain; charset="utf-8"
>
> I would like to use non-local van der Waals DF2 for non-collinear spins
> with spin-orbit, but get:
> vdW-DF not available for noncollinear spin case
>
> .
> How hard would it be to include noncollinear spins here? Is it possible
> just to project to up and down and use that for the DF part? What about
> spin balanced? Would that work? If so, how would I switch that on now?
>
> Any help would be appreciated!
>
> Sincerely,
>
> Ron
>
> ---
> Ronald Cohen
> Extreme Materials Initiative
> Carnegie Institution for Science
> 5251 Broad Branch Rd., N.W.
> Washington, D.C. 20015
> rcohen at carnegiescience.edu
> office: 202-478-8937
> skype: ronaldcohen
> twitter:?@recohen3
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> ------------------------------
>
> Message: 5
> Date: Thu, 21 Oct 2021 20:55:34 -0400
> From: Ronald Cohen <rcohen at carnegiescience.edu>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] DF2 with non-collinear spin
> Message-ID: <EEC44C38-8BCD-4519-B793-8F0B89CD6DFD at carnegiescience.edu>
> Content-Type: text/plain; charset="us-ascii"
>
> rvv1 also does not work with non-collinear magnetism:
> from xc_vdW_DF : error # 4
> vdW functional not implemented for nspin > 2
> though rvv1 is not spin dependent. It seems this should work with no
> changes.
> Perhaps I do not understand .
>
>
> Ron
>
>
> > On Oct 21, 2021, at 5:04 PM, Ronald Cohen <rcohen at carnegiescience.edu>
> wrote:
> >
> > I would like to use non-local van der Waals DF2 for non-collinear spins
> with spin-orbit, but get:
> > vdW-DF not available for noncollinear spin case
> >
> > .
> > How hard would it be to include noncollinear spins here? Is it possible
> just to project to up and down and use that for the DF part? What about
> spin balanced? Would that work? If so, how would I switch that on now?
> >
> > Any help would be appreciated!
> >
> > Sincerely,
> >
> > Ron
> >
> > ---
> > Ronald Cohen
> > Extreme Materials Initiative
> > Carnegie Institution for Science
> > 5251 Broad Branch Rd., N.W.
> > Washington, D.C. 20015
> > rcohen at carnegiescience.edu <mailto:rcohen at carnegiescience.edu>
> > office: 202-478-8937
> > skype: ronaldcohen
> > twitter: @recohen3
>
> ---
> Ronald Cohen
> Extreme Materials Initiative
> Carnegie Institution for Science
> 5251 Broad Branch Rd., N.W.
> Washington, D.C. 20015
> rcohen at carnegiescience.edu <mailto:rcohen at carnegiescience.edu>
> office: 202-478-8937
> skype: ronaldcohen
> twitter: @recohen3
>
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> ------------------------------
>
> Message: 6
> Date: Thu, 21 Oct 2021 16:35:52 +0200
> From: "Chiara Biz" <chiara.biz at magnetocat.com>
> To: <users at lists.quantum-espresso.org>
> Subject: [QE-users] Nvidia A100 / Possible implementation
> Message-ID:
> <1634826952424.6.41030 at webmail-backend-production-6c77685d85-4xx99
> >
> Content-Type: text/plain; charset="utf-8"
>
> Dear Team of Quantum Espresso,
>
> I hope you all are doing very fine. In a previous conversation Dr. Spiga
> suggested us to buy Volta and Ampere Architectures to speed up our
> calculations. We followed the advice and we bought a V100 that is making
> wonders (thank you again for the advice!).
>
> We still have budget to use and we would like to buy an Ampere A100 80Gb
> to fit another machine, but we noticed that Quantum Espresso compilation
> lacks the proper architecture signature for the Ampere (even the 6.8
> version). We expect the Ampere to be a 80 (considering the Volta is a 70),
> but, my question is, how can we implement that??? Is there a way to go?
> What should we write?
>
> Thanks again for your help. QE works like a charm.
>
> Best regards
> Chiara
>
> <http://www.magnetocat.com>
> MagnetoCat SL
> Calle General Polavieja 9, 3 Izq
> 03012 Alicante, Spain
> Tel. +34 865593094
>
>
>
>
>
>
>
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> ------------------------------
>
> Message: 7
> Date: Fri, 22 Oct 2021 14:32:19 +0530
> From: Satyasiban Dash ph19d005 <ph19d005 at smail.iitm.ac.in>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: [QE-users] Application of electric field
> Message-ID:
> <CAK6DtVDD7OvpK0TJ7uu4Ch_2FVXsWniHTP_=R8c+HuXKbdw=
> aA at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Users
> I am trying to apply an electric field in a unit cell and check how its
> affecting its LDOS. But before moving forward with this I have few doubts
> regarding this. Please let me know if possible
>
> 1. Does application of electric field affect any change in LDOS and can it
> be observed for small potential (2 V) ?
>
> 2. Out of field and constant field which one is good for this job and can
> we also check the effects in a particular direction ?
>
> I tried with fixed field scf but it only calculated polarizability as extra
> in each step. I am not looking for polarization.
>
> Thank You. Regards
>
> Satya
> Research Scholar
> IIT Madras.
> -------------- next part --------------
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>
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>
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>
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>
> End of users Digest, Vol 171, Issue 20
> **************************************
>
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