[Pw_forum] charge transfer
Dear all Can quantum espresso calculate charge transfer? If answer is "yes", How can calculate it? Thanks
[Pw_forum] cpmd2upf.x for Norm Conserving pseudopotentials
Dear Paolo, Thanks to Andrea who confirmed today that epsilon.x is working with the svn version as well as with the older versions of QE. Thus, the problem is coming from iotk. I am going to update gfortran and see what happens. Thanks, Ali at LPTMC-UMPC > From: giannozz at democritos.it > Date: Sun, 20 Jan 2013 11:32:13 +0100 > To: pw_forum at pwscf.org > Subject: Re: [Pw_forum] cpmd2upf.x for Norm Conserving pseudopotentials > > > On Jan 20, 2013, at 4:36 , Ali KACHMAR wrote: > > > Why epsilon is working with QE4.2.1 which is compiled with the same > > compiler? > > it is ot the same code, nor is iotk the same version > > P. > --- > Paolo Giannozzi, Dept of Chemistry, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130122/ff81b888/attachment.html
[Pw_forum] cpmd2upf.x for Norm Conserving pseudopotentials
Dear Paolo, My calculations with the CPMD converted pseudopotentials are running correctly now. Thanks again for your time, Ali at LPTMC-UMPC > From: giannozz at democritos.it > Date: Sun, 20 Jan 2013 18:40:53 +0100 > To: pw_forum at pwscf.org > Subject: Re: [Pw_forum] cpmd2upf.x for Norm Conserving pseudopotentials > > > On Jan 20, 2013, at 12:58 , Ali KACHMAR wrote: > > > Is there any risk to take the max local= 1 in this case: > > of course there isn't any: in the worst-case scenario, you > just get bad results. Just try and see what happens. > > P. > --- > Paolo Giannozzi, Dept of Chemistry, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130122/15c7a752/attachment.html
[Pw_forum] charge transfer
Dear Mr. X, it is difficult to answer an ill-posed question. What do you mean by "calculate charge transfer"? Charge trasfer in ionic bond? yes, of course. "Charge transfer excitations"? it depends. Some other properties? It depends even more ... Also, people in this forum usually appreciate immensely knowing the identity and affiliation of their correspondents. Would you mind signing your posts? Stefano B On Jan 22, 2013, at 8:34 PM, Amir hosseini wrote: > Dear all > > Can quantum espresso calculate charge transfer? > > If answer is "yes", How can calculate it? > > Thanks > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum --- Stefano Baroni - http://stefano.baroni.me, stefanobaroni (skype) on leave of absence from SISSA, Trieste, presently at the Department of Materials, EPF Lausanne (untill March 2013) I believe in the despotism of human life and happiness against the liberty of money and possessions - John Steinbeck -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130122/305894e4/attachment-0001.html
[Pw_forum] Error in routine bands (1): gamma_only case not implemented
On Tue, 2013-01-22 at 03:41 -0800, zafar rasheed wrote: > > Program BANDS v.5.0.2 (svn rev. 9392) starts on 22Jan2013 at 11:25:29 > [..] > Error in routine bands (1): > gamma_only case not implemented it's a known problem: see here http://qe-forge.org/pipermail/pw_forum/2013-January/100812.html P. -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
[Pw_forum] g-tensor with ultrasoft pseudopotential
Hi all, ...and it will be great when hybrid functionals can be used as well for it. Best, Jos? Carlos El 22/01/2013 12:41, Jarkko V?h?kangas escribi?: > Hi Emine, > > thank you for your fast response and information. For the present, > I'll stay tuned and calculate with norm conserving way. Definitely I > am eager to test USSP when that day will come! > > thanks, Jarkko > > > On Jan 22, 2013, at 1:02 PM, Kucukbenli Emine > mailto:emine.kucukbenli at epfl.ch>> > wrote: > >> > Hi all, >> Hi Jarkko >> >> > So, is it so that norm conserving way is the only one for g thus far? >> > If is, why and would it be doable with ultrasoft? >> >> Yes, norm conserving is the only way within 'linear response' method >> implemented so far. >> Big part of it is there actually, just needs a careful check on >> equations and probably addition of overlap operator 'velocities'..It >> is high priority in our todo list. If you want to contribute in >> implementation, it would be great. Otherwise, stay tuned! >> >> emine kucukbenli, postdoc, theos, epfl, switzerland >> >> ps: i believe there is an almost ready to be released "converse >> approach" version for g tensor with USPPs. For more on converse, >> check the references here:http://code.google.com/p/converse-nmr/ >> >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org> >> http://pwscf.org/mailman/listinfo/pw_forum > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Jos? C. Conesa Instituto de Cat?lisis y Petroleoqu?mica, CSIC Marie Curie 2, Cantoblanco 28049 Madrid - Spain Tel. +34-915854766 -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130122/6c7d0bb4/attachment.html
[Pw_forum] g-tensor with ultrasoft pseudopotential
Hi Emine, thank you for your fast response and information. For the present, I'll stay tuned and calculate with norm conserving way. Definitely I am eager to test USSP when that day will come! thanks, Jarkko On Jan 22, 2013, at 1:02 PM, Kucukbenli Emine mailto:emine.kucukbenli at epfl.ch>> wrote: > Hi all, Hi Jarkko > So, is it so that norm conserving way is the only one for g thus far? > If is, why and would it be doable with ultrasoft? Yes, norm conserving is the only way within 'linear response' method implemented so far. Big part of it is there actually, just needs a careful check on equations and probably addition of overlap operator 'velocities'..It is high priority in our todo list. If you want to contribute in implementation, it would be great. Otherwise, stay tuned! emine kucukbenli, postdoc, theos, epfl, switzerland ps: i believe there is an almost ready to be released "converse approach" version for g tensor with USPPs. For more on converse, check the references here: http://code.google.com/p/converse-nmr/ ___ Pw_forum mailing list Pw_forum at pwscf.org<mailto:Pw_forum at pwscf.org> http://pwscf.org/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130122/6d85496f/attachment.html
[Pw_forum] Could anyone share a stable pseudopotential of lithium?
On Mon, Jan 21, 2013 at 11:40 AM, Johannes Moeller wrote: > Dear Miao, > > I've used Li.pbe-s-van_ak.UPF to calculate phonon frequencies in LiF with > good results. If you know approximately what you're looking for in your > material it might still be worth a try. as the person who initially created some of those pseudopotentials (many, many moons ago), i should perhaps add a few comments as well. creating a very transferable pseudopotential for lithium seems almost impossible. and even the existing ones have to be used with great care. if you want to run calculations without worries, you may be better off using some all-electron method. when creating a psp for Li you have two choices: you can create a "conventional" psp (keep 1s in core), but those really only make sense for metallic Li and then you usually need NLCC as well. if you look for (ionic) Li compounds, you frequently need to use a "semi-core" psp (i.e. *no* electrons in the core just a little smearing out of the core charge as in hydrogen psps), but for those you *have* to make sure you use an adequate (i.e. quite high) density cutoff. in addition it took quite a bit of tweaking to get a decent set of parameters for the "ak" set of Li psps. for many test cases, there were ghost states. those potentials *have* been used successfully for multiple studies, but on-and-off people have been reporting problems that seemed impossible to resolve through tweaking the pseudization parameters. my conclusion from this is experience is, that for Li the plane-wave psp approach is reaching its limitations easily, so getting proper and consistent results includes some amount of chance. if you are not comfortable with this, you will have to look for some other approach or take the challenge and demonstrate that it *is* possible to generate a good Li psp. perhaps using some other pseudization scheme, that hasn't been tried yet. ciao, axel. > > Best wishes, > Johannes > > --- > Johannes Moeller > Department of Physics > University of Oxford > Parks Road > Oxford OX1 3PU, UK > > From: ?? > Date: 21 January 2013 06:37:22 GMT > To: > Subject: [Pw_forum] Could anyone share a stable pseudopotential of lithium? > Reply-To: PWSCF Forum > > > Dear all: > > I'm calculating phonon properties of a hypothetical material, containing > lithium. In the espresso_pp package, there are many pseudopotentials of > lithium, but many of them with wrong results for force and phonon > calculation. > For example, in Li.pbe-s-van_ak.info, one can find the following sentences. > "BEWARE: Matteo Calandra reported seriously wrong results with this > potential > (notably in forces and phonon frequencies)" > > I have tested phonon properities of these pseudopotentials for bcc-lithium. > For Li.pbe-n-van.UPF, Li.pbe-s-van_ak.UPF, Li.pw91-n-van.UPF, > Li.pw91-s-van_ak.UPF, > and Li.pz-s-van_ak.UPF, all of them have phonon problems. For > Li.pbe-s-mt.UPF, > Li.pz-s-mt.UPF, they gives wrong lattice constants of bcc-lithium. > > I know that one can generate pesudopotentials by himself, but it's a very > challenging task to get a robust pesudopotential. Could anyone share a > stable > pseudopotential of lithium, which have correct result of phonon? > > I am greatly indebted to you for your help. Thanks again! > > Best wishes > > Miao Gao > -- > Ph.D. student of Department of Physics, > Renmin University of China. > -- > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Dr. Axel Kohlmeyer akohlmey at gmail.com http://goo.gl/1wk0 International Centre for Theoretical Physics, Trieste. Italy.
[Pw_forum] g-tensor with ultrasoft pseudopotential
Hi all, I tried to calculate g tensor with ultrasoft GIPAW pseudo potential (PBE) with QE 5.0.2 and GIPAW. I got following: %% Error in routine gipaw_main (1): g_tensor not available with ultrasoft %% So, is it so that norm conserving way is the only one for g thus far? If is, why and would it be doable with ultrasoft? thanks and regards, Jarkko + Jarkko V?h?kangas (Ph.D. cand.) Department of Physics, NMR-group, University of Oulu, P.O.Box 3000, FI-90014 UNIVERSITY OF OULU, FINLAND, -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130122/65db8e60/attachment.html
[Pw_forum] Error in routine bands (1): gamma_only case not implemented
Dear All I want to calculate band gap of some semiconducting material. But when I run nscf file it gives following error ?[ Program BANDS v.5.0.2 (svn rev. 9392) starts on 22Jan2013 at 11:25:29 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); ? URL http://www.quantum-espresso.org;, in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Serial version ?%% Error in routine bands (1): gamma_only case not implemented ?%% ] Some body help me please. Muhammad Zafar PhD Scholar Department of Physics The Islamia University of Bahawalpur,Pakistan -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130122/b7368156/attachment.html
