<div dir="ltr">Dear Mahmoud Payami, <div><br></div><div>I appreciate your help, it worked.</div><div><br></div><div>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. </div><div><br></div><div>Regards</div><div>Akash</div><div>Savitri Bai Phule Pune University</div><div>India</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Oct 22, 2021 at 3:30 PM <<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. Calculation error Quantum Espresso 6.7 (Akash Saxena)<br>
2. Re: Calculation error Quantum Espresso 6.7<br>
(Mahmoud Payami Shabestari)<br>
3. Application of electric field and its effect on ldos<br>
(Satyasiban Dash ph19d005)<br>
4. DF2 with non-collinear spin (Ronald Cohen)<br>
5. Re: DF2 with non-collinear spin (Ronald Cohen)<br>
6. Nvidia A100 / Possible implementation (Chiara Biz)<br>
7. Application of electric field (Satyasiban Dash ph19d005)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Thu, 21 Oct 2021 22:09:32 +0530<br>
From: Akash Saxena <<a href="mailto:aksh8678@gmail.com" target="_blank">aksh8678@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] Calculation error Quantum Espresso 6.7<br>
Message-ID:<br>
<CACMi9wtHwi3F1WW2+VAe-9xF1u7Phtpzpn=<a href="mailto:8jo5%2Bk62UtXJtTQ@mail.gmail.com" target="_blank">8jo5+k62UtXJtTQ@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear User,<br>
<br>
I am performing a relaxed calculation for my system of bilayer<br>
graphene consisting of 48 atoms. But, my calculation halts after 2 SCF<br>
steps stating the error that<br>
<br>
energy_new > energy_old<br>
<br>
Please let me know why this error could have been generated and what should<br>
I do to correct this?<br>
<br>
Regards.<br>
Akash<br>
Savitri Bai Phule Pune University<br>
Lucknow, India.<br>
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Message: 2<br>
Date: Thu, 21 Oct 2021 21:24:09 +0330<br>
From: "Mahmoud Payami Shabestari" <<a href="mailto:mpayami@aeoi.org.ir" target="_blank">mpayami@aeoi.org.ir</a>><br>
To: "Quantum ESPRESSO users Forum" <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
Subject: Re: [QE-users] Calculation error Quantum Espresso 6.7<br>
Message-ID: <<a href="mailto:WC20211021175409.5310EE@aeoi.org.ir" target="_blank">WC20211021175409.5310EE@aeoi.org.ir</a>><br>
Content-Type: text/plain; charset="us-ascii"<br>
<br>
Dear Akash,<br>
<br>
<br>
<br>
Decreasing beta_mix from default value of 0.7 may solve your problem.<br>
<br>
Bests<br>
<br>
Mahmoud Payami<br>
<br>
--------------------------------<br>
<br>
NSTRI, AEOI, Tehran, Iran<br>
<br>
Email: <a href="mailto:mpayami@aeoi.org.ir" target="_blank">mpayami@aeoi.org.ir</a><br>
<br>
Phone: +98 (0)21 82066504<br>
--------------------------------------------------------<br>
<br>
<br>
<br>
<br>
From: Akash Saxena <<a href="mailto:aksh8678@gmail.com" target="_blank">aksh8678@gmail.com</a>><br>
To: <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
Date: Thu, 21 Oct 2021 22:09:32 +0530<br>
Subject: [QE-users] Calculation error Quantum Espresso 6.7<br>
<br>
<br>
Dear User,<br>
<br>
<br>
I am performing a relaxed calculation for my system of bilayer graphene <br>
consisting of 48 atoms. But, my calculation halts after 2 SCF steps stating <br>
the error that <br>
<br>
<br>
energy_new > energy_old<br>
<br>
<br>
Please let me know why this error could have been generated and what should <br>
I do to correct this? <br>
<br>
<br>
Regards.<br>
Akash<br>
Savitri Bai Phule Pune University<br>
Lucknow, India. <br>
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<br>
Message: 3<br>
Date: Fri, 22 Oct 2021 00:48:54 +0530<br>
From: Satyasiban Dash ph19d005 <<a href="mailto:ph19d005@smail.iitm.ac.in" target="_blank">ph19d005@smail.iitm.ac.in</a>><br>
To: Quantum ESPRESSO users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
Subject: [QE-users] Application of electric field and its effect on<br>
ldos<br>
Message-ID:<br>
<CAK6DtVDR381=<a href="mailto:ML1Pe0KDymBf_T1d7p8BLOod42A-8-9Pu0qMmw@mail.gmail.com" target="_blank">ML1Pe0KDymBf_T1d7p8BLOod42A-8-9Pu0qMmw@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear Users<br>
I am trying to apply an electric field in a unit cell and check how its<br>
affecting its LDOS. But before moving forward with this I have few doubts<br>
regarding this. Please let me know if possible<br>
<br>
1. Does application of electric field affect any change in LDOS and can it<br>
be observed for small potential (2 V) ?<br>
<br>
2. Out of field and constant field which one is good for this job and can<br>
we also check the effects in a particular direction ?<br>
<br>
I tried with fixed field scf but it only calculated polarizability as extra<br>
in each step. I am not looking for polarization.<br>
<br>
Thank You. Regards<br>
<br>
Satya<br>
Research Scholar<br>
IIT Madras.<br>
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Message: 4<br>
Date: Thu, 21 Oct 2021 17:04:52 -0400<br>
From: Ronald Cohen <<a href="mailto:rcohen@carnegiescience.edu" target="_blank">rcohen@carnegiescience.edu</a>><br>
To: Quantum ESPRESSO users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
Subject: [QE-users] DF2 with non-collinear spin<br>
Message-ID: <09f7e7b5-6465-46c9-b84c-5869e654e04d@Spark><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
I would like to use non-local van der Waals DF2 for non-collinear spins with spin-orbit, but get:<br>
vdW-DF not available for noncollinear spin case<br>
<br>
.<br>
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?<br>
<br>
Any help would be appreciated!<br>
<br>
Sincerely,<br>
<br>
Ron<br>
<br>
---<br>
Ronald Cohen<br>
Extreme Materials Initiative<br>
Carnegie Institution for Science<br>
5251 Broad Branch Rd., N.W.<br>
Washington, D.C. 20015<br>
<a href="mailto:rcohen@carnegiescience.edu" target="_blank">rcohen@carnegiescience.edu</a><br>
office: 202-478-8937<br>
skype: ronaldcohen<br>
twitter:?@recohen3<br>
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<br>
Message: 5<br>
Date: Thu, 21 Oct 2021 20:55:34 -0400<br>
From: Ronald Cohen <<a href="mailto:rcohen@carnegiescience.edu" target="_blank">rcohen@carnegiescience.edu</a>><br>
To: Quantum ESPRESSO users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
Subject: Re: [QE-users] DF2 with non-collinear spin<br>
Message-ID: <<a href="mailto:EEC44C38-8BCD-4519-B793-8F0B89CD6DFD@carnegiescience.edu" target="_blank">EEC44C38-8BCD-4519-B793-8F0B89CD6DFD@carnegiescience.edu</a>><br>
Content-Type: text/plain; charset="us-ascii"<br>
<br>
rvv1 also does not work with non-collinear magnetism:<br>
from xc_vdW_DF : error # 4<br>
vdW functional not implemented for nspin > 2<br>
though rvv1 is not spin dependent. It seems this should work with no changes.<br>
Perhaps I do not understand .<br>
<br>
<br>
Ron<br>
<br>
<br>
> On Oct 21, 2021, at 5:04 PM, Ronald Cohen <<a href="mailto:rcohen@carnegiescience.edu" target="_blank">rcohen@carnegiescience.edu</a>> wrote:<br>
> <br>
> I would like to use non-local van der Waals DF2 for non-collinear spins with spin-orbit, but get:<br>
> vdW-DF not available for noncollinear spin case<br>
> <br>
> .<br>
> 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?<br>
> <br>
> Any help would be appreciated!<br>
> <br>
> Sincerely,<br>
> <br>
> Ron<br>
> <br>
> ---<br>
> Ronald Cohen<br>
> Extreme Materials Initiative<br>
> Carnegie Institution for Science<br>
> 5251 Broad Branch Rd., N.W.<br>
> Washington, D.C. 20015<br>
> <a href="mailto:rcohen@carnegiescience.edu" target="_blank">rcohen@carnegiescience.edu</a> <mailto:<a href="mailto:rcohen@carnegiescience.edu" target="_blank">rcohen@carnegiescience.edu</a>><br>
> office: 202-478-8937<br>
> skype: ronaldcohen<br>
> twitter: @recohen3<br>
<br>
---<br>
Ronald Cohen<br>
Extreme Materials Initiative<br>
Carnegie Institution for Science<br>
5251 Broad Branch Rd., N.W.<br>
Washington, D.C. 20015<br>
<a href="mailto:rcohen@carnegiescience.edu" target="_blank">rcohen@carnegiescience.edu</a> <mailto:<a href="mailto:rcohen@carnegiescience.edu" target="_blank">rcohen@carnegiescience.edu</a>><br>
office: 202-478-8937<br>
skype: ronaldcohen<br>
twitter: @recohen3<br>
<br>
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<br>
Message: 6<br>
Date: Thu, 21 Oct 2021 16:35:52 +0200<br>
From: "Chiara Biz" <<a href="mailto:chiara.biz@magnetocat.com" target="_blank">chiara.biz@magnetocat.com</a>><br>
To: <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
Subject: [QE-users] Nvidia A100 / Possible implementation<br>
Message-ID:<br>
<1634826952424.6.41030@webmail-backend-production-6c77685d85-4xx99><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear Team of Quantum Espresso,<br>
<br>
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!).<br>
<br>
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?<br>
<br>
Thanks again for your help. QE works like a charm.<br>
<br>
Best regards<br>
Chiara<br>
<br>
<<a href="http://www.magnetocat.com" rel="noreferrer" target="_blank">http://www.magnetocat.com</a>><br>
MagnetoCat SL<br>
Calle General Polavieja 9, 3 Izq<br>
03012 Alicante, Spain<br>
Tel. +34 865593094<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
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<br>
Message: 7<br>
Date: Fri, 22 Oct 2021 14:32:19 +0530<br>
From: Satyasiban Dash ph19d005 <<a href="mailto:ph19d005@smail.iitm.ac.in" target="_blank">ph19d005@smail.iitm.ac.in</a>><br>
To: Quantum ESPRESSO users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
Subject: [QE-users] Application of electric field<br>
Message-ID:<br>
<CAK6DtVDD7OvpK0TJ7uu4Ch_2FVXsWniHTP_=R8c+HuXKbdw=<a href="mailto:aA@mail.gmail.com" target="_blank">aA@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear Users<br>
I am trying to apply an electric field in a unit cell and check how its<br>
affecting its LDOS. But before moving forward with this I have few doubts<br>
regarding this. Please let me know if possible<br>
<br>
1. Does application of electric field affect any change in LDOS and can it<br>
be observed for small potential (2 V) ?<br>
<br>
2. Out of field and constant field which one is good for this job and can<br>
we also check the effects in a particular direction ?<br>
<br>
I tried with fixed field scf but it only calculated polarizability as extra<br>
in each step. I am not looking for polarization.<br>
<br>
Thank You. Regards<br>
<br>
Satya<br>
Research Scholar<br>
IIT Madras.<br>
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</blockquote></div>