[Pw_forum] vdW functional not implemented for spin polarized runs
Dear q-e community, I found the discussion about spin polarized calculations using vdW in 2011, see http://qe-forge.org/pipermail/pw_forum/2011-April/094794.html Since then there has been a little movement in the literature e.g. PRL 103, 063004; PRB 85, 245430; arXiv:1310.4104. My question goes therefore to semi-empirical dispersion term (DFT-D) implemented in QE. What is your opinion to spin-polarized calculation using the DFT-D? Best regards, Martin Gmitra Uni Regensburg Germany
[Pw_forum] vdW functional not implemented for spin polarized runs
Dear Martin Gmitra. For spin-polarized calculation using DFT-D, using these commands in your input file: londonLOGICAL*Default:*.FALSE. if .TRUE. compute semi-empirical dispersion term (DFT-D). See S. Grimme, J. Comp. Chem. 27, 1787 (2006), and V. Barone et al., J. Comp. Chem. 30, 934 (2009). On Mon, Dec 2, 2013 at 10:24 PM, Martin Gmitra wrote: > Dear q-e community, > > I found the discussion about spin polarized calculations using vdW in > 2011, see http://qe-forge.org/pipermail/pw_forum/2011-April/094794.html > > Since then there has been a little movement in the literature e.g. PRL > 103, 063004; PRB 85, 245430; arXiv:1310.4104. > > My question goes therefore to semi-empirical dispersion term (DFT-D) > implemented in QE. What is your opinion to spin-polarized calculation > using the DFT-D? > > Best regards, > > Martin Gmitra > Uni Regensburg > Germany > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Nguyen Van Chuong PhD Student, Department of Physics, Don State Technical University. Rostov on Don, Russia Group Graphene Email: chuongnguyen11 at gmail.com or cpuphys86 at gmail.com Website: http://cpuphys86.webs.com/ Phone mobile: +7 905 45 94 888 -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131202/3b999441/attachment.html
[Pw_forum] vdW functional not implemented for spin polarized runs
On Fri, Apr 29, 2011 at 3:49 AM, Stefano de Gironcoli wrote: > Dear all, > > ? ? I inquired Timo Thonhauser (now Wake Forest ?University), the main > character behind the vdW-DF functional implementation in Quantum > ESPRESSO, ?about the issue of the spin-polarized version of vdW-DF. > > I'm reporting his opinion below: > > "In general, at the moment there exists NO true extension of vdW-DF for > spin-polarized cases. Several groups have expressed interest in working > on it, but nothing has been published yet. Note that just evaluating > vdW-DF for the two spin densities separately, while simple to implement, > is an approximation which is difficult to justify: there is no > quantitative measure of the error being made, other than hand waving > arguments that it has to be small. Also, we did not implement that > simple fix, because we were afraid that people would use it as a > black-box for spin-polarized calculations, not knowing that there is no > spin-polarized vdW-DF" > > hope this helps to clarify the situation. > > stefano Thank you Stefano and Thonhauser Timo for the clarification. -- Duy Le PhD Student Department of Physics University of Central Florida. "Men don't need hand to do things" > > > > On 04/27/2011 04:45 PM, Duy Le wrote: >> -- >> Duy Le >> PhD Student >> Department of Physics >> University of Central Florida. >> >> "Men don't need hand to do things" >> >> >> >> On Wed, Apr 27, 2011 at 3:29 AM, Stefano de Gironcoli >> ?wrote: >>> the vdW energy depends on the local polarizability of the electron gas .. >>> does it depend on the spin density ? I would say so. >> I would depend as we expected, however, from the formalism of vdW-DF, >> spin is not taken into account. So, I think in the limit of vdW-DF, >> the spin-dependence is ignored. >> >>> Is it taken into account in the current definition of vdw-DF ? I would say >>> no... >>> how is it implemented in GPAW ? just blindly or with some argument ? >> I am not sure. Did not have a chance to look at it and there is no >> found document about this. >> >>> stefano >>> >>> On 04/27/2011 06:35 AM, WANG Wei wrote: >>> >>> Thank you for your advice, Deu. Yes, the non-local energy is independent the >>> spin density. >>> >>> >>> On 27 April 2011 12:34, Duy Le ?wrote: >>> >>> -- >>> Duy Le >>> PhD Student >>> Department of Physics >>> University of Central Florida. >>> >>> "Men don't need hand to do things" >>> >>> >>> >>> On Tue, Apr 26, 2011 at 1:00 PM, Stefano de Gironcoli >>> wrote: >>> >>> Dear ?WANG Wei >>> ? ?the vdw-DF functional form is not defined for spin polarized system... >>> >>> Or it does mean that non-local energy is not spin-dependent but >>> charge-density-dependent only. >>> >>> ? ?if you define, implement and test it, you could even get a nice >>> publication out of it. thank you. >>> >>> The spin-polarized vdW-DF has been implemented in GPAW. >>> >>> stefano >>> >>> >>> >>> ___ >>> Pw_forum mailing list >>> Pw_forum at pwscf.org >>> http://www.democritos.it/mailman/listinfo/pw_forum >>> >>> >>> ___ >>> Pw_forum mailing list >>> Pw_forum at pwscf.org >>> http://www.democritos.it/mailman/listinfo/pw_forum >>> >>> >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
[Pw_forum] vdW functional not implemented for spin polarized runs
Dear all, I inquired Timo Thonhauser (now Wake Forest University), the main character behind the vdW-DF functional implementation in Quantum ESPRESSO, about the issue of the spin-polarized version of vdW-DF. I'm reporting his opinion below: "In general, at the moment there exists NO true extension of vdW-DF for spin-polarized cases. Several groups have expressed interest in working on it, but nothing has been published yet. Note that just evaluating vdW-DF for the two spin densities separately, while simple to implement, is an approximation which is difficult to justify: there is no quantitative measure of the error being made, other than hand waving arguments that it has to be small. Also, we did not implement that simple fix, because we were afraid that people would use it as a black-box for spin-polarized calculations, not knowing that there is no spin-polarized vdW-DF" hope this helps to clarify the situation. stefano On 04/27/2011 04:45 PM, Duy Le wrote: > -- > Duy Le > PhD Student > Department of Physics > University of Central Florida. > > "Men don't need hand to do things" > > > > On Wed, Apr 27, 2011 at 3:29 AM, Stefano de Gironcoli > wrote: >> the vdW energy depends on the local polarizability of the electron gas .. >> does it depend on the spin density ? I would say so. > I would depend as we expected, however, from the formalism of vdW-DF, > spin is not taken into account. So, I think in the limit of vdW-DF, > the spin-dependence is ignored. > >> Is it taken into account in the current definition of vdw-DF ? I would say >> no... >> how is it implemented in GPAW ? just blindly or with some argument ? > I am not sure. Did not have a chance to look at it and there is no > found document about this. > >> stefano >> >> On 04/27/2011 06:35 AM, WANG Wei wrote: >> >> Thank you for your advice, Deu. Yes, the non-local energy is independent the >> spin density. >> >> >> On 27 April 2011 12:34, Duy Le wrote: >> >> -- >> Duy Le >> PhD Student >> Department of Physics >> University of Central Florida. >> >> "Men don't need hand to do things" >> >> >> >> On Tue, Apr 26, 2011 at 1:00 PM, Stefano de Gironcoli >> wrote: >> >> Dear WANG Wei >>the vdw-DF functional form is not defined for spin polarized system... >> >> Or it does mean that non-local energy is not spin-dependent but >> charge-density-dependent only. >> >>if you define, implement and test it, you could even get a nice >> publication out of it. thank you. >> >> The spin-polarized vdW-DF has been implemented in GPAW. >> >> stefano >> >> >> >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> >> >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> >> > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum
[Pw_forum] vdW functional not implemented for spin polarized runs
Thank you for your advice, Deu. Yes, the non-local energy is independent the spin density. On 27 April 2011 12:34, Duy Le wrote: > -- > Duy Le > PhD Student > Department of Physics > University of Central Florida. > > "Men don't need hand to do things" > > > > On Tue, Apr 26, 2011 at 1:00 PM, Stefano de Gironcoli > wrote: > > Dear WANG Wei > > the vdw-DF functional form is not defined for spin polarized system... > Or it does mean that non-local energy is not spin-dependent but > charge-density-dependent only. > > if you define, implement and test it, you could even get a nice > > publication out of it. thank you. > The spin-polarized vdW-DF has been implemented in GPAW. > > stefano > > > > > -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110427/f5144fd1/attachment.htm
[Pw_forum] vdW functional not implemented for spin polarized runs
-- Duy Le PhD Student Department of Physics University of Central Florida. "Men don't need hand to do things" On Wed, Apr 27, 2011 at 3:29 AM, Stefano de Gironcoli wrote: > the vdW energy depends on the local polarizability of the electron gas .. > does it depend on the spin density ? I would say so. I would depend as we expected, however, from the formalism of vdW-DF, spin is not taken into account. So, I think in the limit of vdW-DF, the spin-dependence is ignored. > Is it taken into account in the current definition of vdw-DF ? I would say > no... > how is it implemented in GPAW ? just blindly or with some argument ? I am not sure. Did not have a chance to look at it and there is no found document about this. > stefano > > On 04/27/2011 06:35 AM, WANG Wei wrote: > > Thank you for your advice, Deu. Yes, the non-local energy is independent the > spin density. > > > On 27 April 2011 12:34, Duy Le wrote: > > -- > Duy Le > PhD Student > Department of Physics > University of Central Florida. > > "Men don't need hand to do things" > > > > On Tue, Apr 26, 2011 at 1:00 PM, Stefano de Gironcoli > wrote: > > Dear WANG Wei > the vdw-DF functional form is not defined for spin polarized system... > > Or it does mean that non-local energy is not spin-dependent but > charge-density-dependent only. > > if you define, implement and test it, you could even get a nice > publication out of it. thank you. > > The spin-polarized vdW-DF has been implemented in GPAW. > > stefano > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > >
[Pw_forum] vdW functional not implemented for spin polarized runs
Dear stefano, Thank you for your reply. That's OK. WANG On 27 April 2011 02:00, Stefano de Gironcoli wrote: > Dear WANG Wei > the vdw-DF functional form is not defined for spin polarized system... > if you define, implement and test it, you could even get a nice > publication out of it. thank you. > stefano > > > Quoting WANG Wei : > > > Dear everyone, > > > > I want to investigate the vdW systems with spin polarized calculations. > > However, I found that the vdW functional is not implemented for spin > > polarized calculations yet. It would be better if it will be supported in > > the near future. Thank you. > > > > Sincerely yours, > > WANG > > > > > > +-+ > > > > Kawazoe's Lab > > Institute for Materials Research (IMR), > > Tohoku University2-1-1 Katahira, Aoba-ku, Sendai, > > Japan > > +-+ > > > > > > > SISSA Webmail https://webmail.sissa.it/ > Powered by Horde http://www.horde.org/ > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- +-+ Vei WANG Kawazoe's Lab Institute for Materials Research (IMR), Tohoku University2-1-1 Katahira, Aoba-ku, Sendai, Japan Phone: +81-022-215-2057 Fax: +81-022-215-2052 +-+ -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110427/27aeb746/attachment-0001.htm
[Pw_forum] vdW functional not implemented for spin polarized runs
the vdW energy depends on the local polarizability of the electron gas .. does it depend on the spin density ? I would say so. Is it taken into account in the current definition of vdw-DF ? I would say no... how is it implemented in GPAW ? just blindly or with some argument ? stefano On 04/27/2011 06:35 AM, WANG Wei wrote: > Thank you for your advice, Deu. Yes, the non-local energy is independent the > spin density. > > > On 27 April 2011 12:34, Duy Le wrote: > >> -- >> Duy Le >> PhD Student >> Department of Physics >> University of Central Florida. >> >> "Men don't need hand to do things" >> >> >> >> On Tue, Apr 26, 2011 at 1:00 PM, Stefano de Gironcoli >> wrote: >>> Dear WANG Wei >>>the vdw-DF functional form is not defined for spin polarized system... >> Or it does mean that non-local energy is not spin-dependent but >> charge-density-dependent only. >>>if you define, implement and test it, you could even get a nice >>> publication out of it. thank you. >> The spin-polarized vdW-DF has been implemented in GPAW. >>> stefano >>> >>> > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110427/25b46a68/attachment.htm
[Pw_forum] vdW functional not implemented for spin polarized runs
-- Duy Le PhD Student Department of Physics University of Central Florida. "Men don't need hand to do things" On Tue, Apr 26, 2011 at 1:00 PM, Stefano de Gironcoli wrote: > Dear ?WANG Wei > ? the vdw-DF functional form is not defined for spin polarized system... Or it does mean that non-local energy is not spin-dependent but charge-density-dependent only. > ? if you define, implement and test it, you could even get a nice > publication out of it. thank you. The spin-polarized vdW-DF has been implemented in GPAW. > stefano > > > Quoting WANG Wei : > >> Dear everyone, >> >> I want to investigate the vdW systems with spin polarized calculations. >> However, I found that the vdW functional is not implemented for spin >> polarized calculations yet. It would be better if it will be supported in >> the near future. Thank you. >> >> Sincerely yours, >> WANG >> >> >> +-+ >> >> Kawazoe's Lab >> Institute for Materials Research (IMR), >> Tohoku University2-1-1 Katahira, Aoba-ku, Sendai, >> Japan >> +-+ >> > > > > > ? SISSA Webmail https://webmail.sissa.it/ > ? Powered by Horde http://www.horde.org/ > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
[Pw_forum] vdW functional not implemented for spin polarized runs
Dear WANG Wei the vdw-DF functional form is not defined for spin polarized system... if you define, implement and test it, you could even get a nice publication out of it. thank you. stefano Quoting WANG Wei : > Dear everyone, > > I want to investigate the vdW systems with spin polarized calculations. > However, I found that the vdW functional is not implemented for spin > polarized calculations yet. It would be better if it will be supported in > the near future. Thank you. > > Sincerely yours, > WANG > > > +-+ > > Kawazoe's Lab > Institute for Materials Research (IMR), > Tohoku University2-1-1 Katahira, Aoba-ku, Sendai, > Japan > +-+ > SISSA Webmail https://webmail.sissa.it/ Powered by Horde http://www.horde.org/
[Pw_forum] vdW functional not implemented for spin polarized runs
Dear everyone, I want to investigate the vdW systems with spin polarized calculations. However, I found that the vdW functional is not implemented for spin polarized calculations yet. It would be better if it will be supported in the near future. Thank you. Sincerely yours, WANG +-+ Kawazoe's Lab Institute for Materials Research (IMR), Tohoku University2-1-1 Katahira, Aoba-ku, Sendai, Japan +-+ -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110426/982bf5cb/attachment.htm
