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 <[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. 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 <[email protected]> > To: [email protected] > Subject: [QE-users] Calculation error Quantum Espresso 6.7 > Message-ID: > <CACMi9wtHwi3F1WW2+VAe-9xF1u7Phtpzpn= > [email protected]> > 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. > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20211021/341b6285/attachment-0001.html > > > > ------------------------------ > > Message: 2 > Date: Thu, 21 Oct 2021 21:24:09 +0330 > From: "Mahmoud Payami Shabestari" <[email protected]> > To: "Quantum ESPRESSO users Forum" <[email protected]> > Subject: Re: [QE-users] Calculation error Quantum Espresso 6.7 > Message-ID: <[email protected]> > 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: [email protected] > > Phone: +98 (0)21 82066504 > -------------------------------------------------------- > > > > > From: Akash Saxena <[email protected]> > To: [email protected] > 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 -------------- > An HTML attachment was scrubbed... > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20211021/54df8c9b/attachment-0001.html > > > > ------------------------------ > > Message: 3 > Date: Fri, 22 Oct 2021 00:48:54 +0530 > From: Satyasiban Dash ph19d005 <[email protected]> > To: Quantum ESPRESSO users Forum <[email protected]> > Subject: [QE-users] Application of electric field and its effect on > ldos > Message-ID: > <CAK6DtVDR381= > [email protected]> > 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 -------------- > An HTML attachment was scrubbed... > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20211022/325e87f7/attachment-0001.html > > > > ------------------------------ > > Message: 4 > Date: Thu, 21 Oct 2021 17:04:52 -0400 > From: Ronald Cohen <[email protected]> > To: Quantum ESPRESSO users Forum <[email protected]> > Subject: [QE-users] DF2 with non-collinear spin > Message-ID: <09f7e7b5-6465-46c9-b84c-5869e654e04d@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 > [email protected] > office: 202-478-8937 > skype: ronaldcohen > twitter:?@recohen3 > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20211021/994026fa/attachment-0001.html > > > > ------------------------------ > > Message: 5 > Date: Thu, 21 Oct 2021 20:55:34 -0400 > From: Ronald Cohen <[email protected]> > To: Quantum ESPRESSO users Forum <[email protected]> > Subject: Re: [QE-users] DF2 with non-collinear spin > Message-ID: <[email protected]> > 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 <[email protected]> > 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 > > [email protected] <mailto:[email protected]> > > 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 > [email protected] <mailto:[email protected]> > office: 202-478-8937 > skype: ronaldcohen > twitter: @recohen3 > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20211021/b82c01e3/attachment-0001.html > > > -------------- next part -------------- > A non-text attachment was scrubbed... > Name: signature.asc > Type: application/pgp-signature > Size: 833 bytes > Desc: Message signed with OpenPGP > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20211021/b82c01e3/attachment-0001.sig > > > > ------------------------------ > > Message: 6 > Date: Thu, 21 Oct 2021 16:35:52 +0200 > From: "Chiara Biz" <[email protected]> > To: <[email protected]> > Subject: [QE-users] Nvidia A100 / Possible implementation > Message-ID: > <1634826952424.6.41030@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 > > > > > > > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20211021/74f4bbda/attachment-0001.html > > > -------------- next part -------------- > A non-text attachment was scrubbed... > Name: not available > Type: image/png > Size: 158618 bytes > Desc: not available > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20211021/74f4bbda/attachment-0001.png > > > > ------------------------------ > > Message: 7 > Date: Fri, 22 Oct 2021 14:32:19 +0530 > From: Satyasiban Dash ph19d005 <[email protected]> > To: Quantum ESPRESSO users Forum <[email protected]> > Subject: [QE-users] Application of electric field > Message-ID: > <CAK6DtVDD7OvpK0TJ7uu4Ch_2FVXsWniHTP_=R8c+HuXKbdw= > [email protected]> > 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 -------------- > An HTML attachment was scrubbed... > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20211022/ff628c9b/attachment-0001.html > > > > ------------------------------ > > Subject: Digest Footer > > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users > > ------------------------------ > > End of users Digest, Vol 171, Issue 20 > ************************************** >
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