[Pw_forum] a problem about the parallelism, showing 'Parallel version (MPI & OpenMP)' in the out file
Dear pw users, Recently, I got a problem when doing the electron-phonon calculation.I did the same calculation twice with the same parameters in different days. The former finished with no problem, while the latter occurs some issues. Here are the .fit.scf.ou*t file,the former shows: Program PWSCF v.5.0.2 (svn rev. 9392) starts on 21Apr2014 at 9:59:26 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 Parallel version (MPI), running on 8 processors R & G space division: proc/nbgrp/npool/nimage = 8 while the latter shows: Program PWSCF v.5.0.2 (svn rev. 9392) starts on 24Apr2014 at 16:20:47 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 Parallel version (MPI & OpenMP), running on 8 processor cores Number of MPI processes: 8 Threads/MPI process: 1 R & G space division: proc/nbgrp/npool/nimage = 8 Please note the red part I don't know what happend with the executive routine *pw.x * Thanks for your attention. Yours Dong Xu -- Dong Xu State Key Lab of Metastable Mat. Sci. & Tech. Yanshan University Qinhuangdao, 066004 HeBei, CHINA -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140425/38938074/attachment.html
[Pw_forum] tpss: too many bands are not converged
; effort. Curious if anyone else here has examined > >> this or has literature references they care to share. Seems > disconcerting that something with physical meaning would have these > >> kinds of implementation issues - perhaps something else can be learned > from investigating. > >> > >> Thanks. > >> > >>> Best regards, > >>> > >>> Yves > >>> > >>> > >>> > >>> Le 24 avr. 2014 ? 13:36, Davide Tiana a ?crit : > >>> > >>>> > >>>> Dear all, > >>>> I've been trying to calculate a polymer using tpss. I already fully > >>>> optimised it with different functional (pbesol, pw91, hse) and > >>>> pseudopotential (nc, paw). For some reason (apologise my ignorance if > >>>> it should be well known) when I try to calculate using tpss nc the > >>>> system simply does not converge crashing with this error: > >>>> > >>>> Error in routine c_bands (1): > >>>> too many bands are not converged > >>>> > >>>> After some reaserch in old pw-forum mails, I tried decreasing > >>>> mixing_beta=0.2, increasing mixing_ndim=12, as well as mixing mode TF > >>>> and local-TF. > >>>> everythings failed. > >>>> > >>>> Does anyone have any tips or idea of why the system can't converge? > >>>> > >>>> Thanks a lot, > >>>> Davide > >>>> > >>>> > >>>> > >>>> ___ > >>>> Pw_forum mailing list > >>>> 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 > >> > >> ___ > >> Pw_forum mailing list > >> Pw_forum at pwscf.org > >> http://pwscf.org/mailman/listinfo/pw_forum > > > > -- > > Paolo Giannozzi, Dept. Chemistry&Physics&Environment, > > 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 > > ___ > 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/20140425/4b681358/attachment.html
[Pw_forum] Regarding Phonon dispersions
Hi Can u provide your SCF input file? Bests sanjeev On Fri, Apr 25, 2014 at 7:04 AM, Kondaiah Samudrala wrote: > Dear all, > > Can anyone perform Phonon dispersions with LO-TO splitting for body > centerd tetragonal structure with Quantum espresso??. > > I am sure and did LO-TO spllitting calculations at q=0. But, I am really > worried about implementation of LO-TO splitting in Quantum espresso at q!=0 > cases in semiconductors and insulators Whether it is working for all q > points or not > > with regards > S. Applakondaiah > University of Hyderabad > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- With Best Regards, Dr. Sanjeev Kumar Gupta Fulbright Post-Doctoral Scholar Dept. of Physics Michigan Technological University 1400 Townsend Drive, Houghton MI 49931, USA -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140425/0ecac7fe/attachment.html
[Pw_forum] QE interface with LIBXC
Dear Eric, Thanking you for replying me. I was waiting for you. Actually I was out of station for few days. Thanking you. Ananya On Tue, Apr 22, 2014 at 6:27 AM, ?ric Germaneau wrote: > Dear Anaya, > > I'll post the link to the version you requested as soon as I come back > from my business trip. > Kind regards, > > ?ric. > > > On 04/22/2014 05:56 PM, Lorenzo Paulatto wrote: > > On 04/21/2014 08:48 PM, Ananya Mondal wrote: > > Hi QE users, > Dose anyone have the LIBXC version of Quantum espresso? > I don't get any response from the authors of the QE interface with libxc. > Thanking You > Ananya > > > Dear Anaya, > QE does not use libxc, but it is extremely likely that it supports the > functional you need. > > kind regards > > > > -- > ?ric Germaneau (???), Specialist > Center for High Performance Computing > Shanghai Jiao Tong University > Room 205 Network Center, 800 Dongchuan Road, Shanghai 200240 China > Email:germaneau at sjtu.edu.cn Mobi:+86-136-4161-6480 http://hpc.sjtu.edu.cn > > ___ > 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/20140425/8fc739d9/attachment.html
[Pw_forum] Regarding Phonon dispersions
Dear all, Can anyone perform Phonon dispersions with LO-TO splitting for body centerd tetragonal structure with Quantum espresso??. I am sure and did LO-TO spllitting calculations at q=0. But, I am really worried about implementation of LO-TO splitting in Quantum espresso at q!=0 cases in semiconductors and insulators Whether it is working for all q points or not with regards S. Applakondaiah University of Hyderabad -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140425/06042770/attachment.html
[Pw_forum] q-mesh breaks symmetry
Dear Ari Paavo Seitsonen Really that was so kind of you to help me. Fortunately i have solved the problem where its solution was so obvious and it was on the prefixes of the input files of scf and phonons calculations which were different, you can notice it on my input files that i have pasted!!!. Thank you for the link you sent me, i'll try to read it because it seems so interesting. I wish you good luck. Regars Nh Ben -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140425/27654900/attachment.html
[Pw_forum] xcrysden
On Thu, 2014-04-24 at 08:27 -0700, mohammad moaddeli wrote: > Dear all, > > > I usually install Xcrysden on Fedora 64 bit operating systems, but I > have a few problems with installing it on 32 bit OS. Is there any > libraries I should install? Please provide more information or nobody will be able to help! You should search for help at xcrysden mailing list for this specific question. Regards, -- Anton Kokalj J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia (tel: +386-1-477-3523 // fax:+386-1-477-3822) Please, if possible, avoid sending me Word or PowerPoint attachments. See: http://www.gnu.org/philosophy/no-word-attachments.html
[Pw_forum] tpss: too many bands are not converged
> From: paolo.giannozzi at uniud.it > To: pw_forum at pwscf.org > Date: Fri, 25 Apr 2014 03:42:06 +0200 > Subject: Re: [Pw_forum] tpss: too many bands are not converged > > On Thu, 2014-04-24 at 09:03 -0400, Mike Marchywka wrote: > >> By free volume, you mean places where n and likely grad everything are >> numerical noise? > > exactly: the regions of space where the charge has decayed to noise. > Apparently (the current implementation of) meta-GGA doesn't like the > presence of such large regions (and it doesn't seem to like H atoms > as well). Even plain GGA diverges in those regions: it is less of a > problem, but still, the exact energy values depend upon how the Does it actually diverge or just reach some kind of limit cycle with amplitude in energy greater than convergence criteria? ? > potential is cut off. The divergence comes from gradient corrections > to exchange: there is no divergence in atoms with the correct large-r so this is related to PP and lack of exponential decay giving more weight to "free volume" than it should physically have? I had been doing some tests with analytical hydrogen since it was easy to check :) That is not noise alone then but a modelling issue.? > limit of the charge density, but this is not of much help in plane-wave > calculations of condensed-matter systems. Molecular crystals better or worse than say metals?? >From what I can tell of the TPSS "z" anyway, trying to calculate it as a ratio of intermediate real quantities seems to allow for many errors such as aliasing that may occur by taking magnitudes. ?I did some algebra it looks like the magnitude of the grad of the wf angle is more direct but I have not checked the math or tested it much although IIRC some related results vs analytical hydrogen did not appear obviously wrong but this was hardly a complete test. > > (disclaimer: this is what I remember. I looked at this problem several > years ago for meta-GGA, many years ago for GGA) Thanks, I'm just trying to understand a few things and see if I can play with the problematic terms and evaluate some alternatives. > > Paolo >> AFAICT, the converge of SCF is largely empirical >> as there does not seem to be much theory here. In any case, you would like >> to think that the areas lacking "physics" should not be that >> big a factor in the overall calculation and if that is not the case there >> may be something interesting here to explore :) >> >>> You can try to decrease the size of the unit-cell in order to minimize the >>> free space it contains. Of course, this will be at the expense of the >>> inter-polyemer interaction you probably want to avoid. >>> >>> Nevertheless, this will probably not cure your problem, which to my >>> knowledge has no other solution than changing the meta-GGA functional to a >>> GGA one. >> >> I took a look at the "z" parameter which being a ratio could have some issue >> with small denominators. With some initial work, >> it looks like there are better ways to calculate it than directly from real >> quantities such as n and grad mags, >> but I am still trying to test what may be trivially wrong math :) >> I think my latest result was something to the effect that you could reduce z >> to A/(A+B)( both non-negative) >> if you calculate everything from psi and the grad of psi expressed in polar >> form, not much different from some formula >> for current densities, and maybe find a limit when A and B are both zero. >> >> I had originally hoped to try to test it for trivial issues in JDFTX and c++ >> or c with libxc using an expanded interface scheme >> to let me pass z or grad psi in polar form but it will require a bit of >> effort. Curious if anyone else here has examined >> this or has literature references they care to share. Seems disconcerting >> that something with physical meaning would have these >> kinds of implementation issues - perhaps something else can be learned from >> investigating. >> >> Thanks. >> >>> Best regards, >>> >>> Yves >>> >>> >>> >>> Le 24 avr. 2014 ? 13:36, Davide Tiana a ?crit : >>> Dear all, I've been trying to calculate a polymer using tpss. I already fully optimised it with different functional (pbesol, pw91, hse) and pseudopotential (nc, paw). For some reason (apologise my ignorance if it should be well known) when I try to calculate using tpss nc the system simply does not converge crashing with this error: Error in routine c_bands (1): too many bands are not converged After some reaserch in old pw-forum mails, I tried decreasing mixing_beta=0.2, increasing mixing_ndim=12, as well as mixing mode TF and local-TF. everythings failed. Does anyone have any tips or idea of why the system can't converge? Thanks a lot, Davide ___ Pw_forum mailing list Pw_forum a
[Pw_forum] xcrysden
Thanks for your help regards, mm On Friday, April 25, 2014 6:22 PM, Tone Kokalj wrote: On Thu, 2014-04-24 at 08:27 -0700, mohammad moaddeli wrote: > Dear all, > > > I usually install Xcrysden on Fedora 64 bit operating systems, but I > have a few problems with installing it on 32 bit OS. Is there any > libraries I should install? Please provide more information or nobody will be able to help! You should search for help at xcrysden mailing list for this specific question. Regards, -- Anton Kokalj J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia (tel: +386-1-477-3523 // fax:+386-1-477-3822) Please, if possible, avoid sending me Word or PowerPoint attachments. See:? http://www.gnu.org/philosophy/no-word-attachments.html ___ 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/20140425/d817e769/attachment.html
[Pw_forum] phonon linewidth
On Thu, 2014-04-17 at 17:18 -0700, Hongliang Xin wrote: > What bothers me a little bit is the definition of phonon linewidth > (Eq. 2) in PHonon package users' guide. I did not see any difference > with the definition of actual vibrational dephasing rate. I tried to > go through the code elphon.f90, but did not convince myself this 2pi > factor is in the calculation or not. once upon a time I verified that all factors were consistent with the formulas now reported in the user guide. I remember that it took me some time before I realized that "a factor M^?1/2 is hidden in the definition of normal modes as used in the code" (line after Eq.5). Not sure about the 2*pi factor, but it might be hidden into nu = 2*pi*omega Paolo -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] tpss: too many bands are not converged
On Thu, 2014-04-24 at 09:03 -0400, Mike Marchywka wrote: > By free volume, you mean places where n and likely grad everything are > numerical noise? exactly: the regions of space where the charge has decayed to noise. Apparently (the current implementation of) meta-GGA doesn't like the presence of such large regions (and it doesn't seem to like H atoms as well). Even plain GGA diverges in those regions: it is less of a problem, but still, the exact energy values depend upon how the potential is cut off. The divergence comes from gradient corrections to exchange: there is no divergence in atoms with the correct large-r limit of the charge density, but this is not of much help in plane-wave calculations of condensed-matter systems. (disclaimer: this is what I remember. I looked at this problem several years ago for meta-GGA, many years ago for GGA) Paolo > AFAICT, the converge of SCF is largely empirical > as there does not seem to be much theory here. In any case, you would like > to think that the areas lacking "physics" should not be that > big a factor in the overall calculation and if that is not the case there may > be something interesting here to explore :) > > > You can try to decrease the size of the unit-cell in order to minimize the > > free space it contains. Of course, this will be at the expense of the > > inter-polyemer interaction you probably want to avoid. > > > > Nevertheless, this will probably not cure your problem, which to my > > knowledge has no other solution than changing the meta-GGA functional to a > > GGA one. > > I took a look at the "z" parameter which being a ratio could have some issue > with small denominators. With some initial work, > it looks like there are better ways to calculate it than directly from real > quantities such as n and grad mags, > but I am still trying to test what may be trivially wrong math :) > I think my latest result was something to the effect that you could reduce z > to A/(A+B)( both non-negative) > if you calculate everything from psi and the grad of psi expressed in polar > form, not much different from some formula > for current densities, and maybe find a limit when A and B are both zero. > > I had originally hoped to try to test it for trivial issues in JDFTX and c++ > or c with libxc using an expanded interface scheme > to let me pass z or grad psi in polar form but it will require a bit of > effort. Curious if anyone else here has examined > this or has literature references they care to share. Seems disconcerting > that something with physical meaning would have these > kinds of implementation issues - perhaps something else can be learned from > investigating. > > Thanks. > > > Best regards, > > > > Yves > > > > > > > > Le 24 avr. 2014 ? 13:36, Davide Tiana a ?crit : > > > >> > >> Dear all, > >> I've been trying to calculate a polymer using tpss. I already fully > >> optimised it with different functional (pbesol, pw91, hse) and > >> pseudopotential (nc, paw). For some reason (apologise my ignorance if > >> it should be well known) when I try to calculate using tpss nc the > >> system simply does not converge crashing with this error: > >> > >> Error in routine c_bands (1): > >> too many bands are not converged > >> > >> After some reaserch in old pw-forum mails, I tried decreasing > >> mixing_beta=0.2, increasing mixing_ndim=12, as well as mixing mode TF > >> and local-TF. > >> everythings failed. > >> > >> Does anyone have any tips or idea of why the system can't converge? > >> > >> Thanks a lot, > >> Davide > >> > >> > >> > >> ___ > >> Pw_forum mailing list > >> 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 > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
