[Pw_forum] restarts
?Hi Vijaya, Check this;? http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#id1486014. --- Present Address Condensed Matter Sector, International School for Advanced Studies(SISSA) Via Bonomea, 265, 34136 Trieste, Italy. e-mail:badetunj at sissa.it --- Permanent Address Adetunji Bamidele Ibrahim(PhD Student) Department of physics,University of Agriculture, Abeokuta, Ogun State,Nigeria. Tel: +2348060270603 --- "Give me a place to stand, and i will move the earth" From: vijaya subramanian To: "Pw_forum at pwscf.org" Sent: Wednesday, May 1, 2013 5:38 AM Subject: [Pw_forum] restarts Hi I recently saw a post about restarts. I am not sure where to find information about restarting a job that did not finish because of time constraints on the machine I am using-is there a way to do that for scf calculations? Thanks Vijaya ___ 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/20130430/a7af38dc/attachment.html
[Pw_forum] Is the results of structural relaxiation by pwscf accurate?
yes. except this,i want to know how much the difference of Tc calculated with different pseudopotential is . Yun Wang ??? >___ >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/20130430/77cff44a/attachment.html
[Pw_forum] Argonne Training Program on Extreme-Scale Computing
Of possible interest to people on this list http://extremecomputingtraining.anl.gov/ -- Argonne National Laboratory Nichols A. Romero, Ph.D. -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130430/ab5891fa/attachment.html
[Pw_forum] Is the results of structural relaxiation by pwscf accurate?
The validity of the optimization results using PWscf can be verified through the comparison with the available experimental data. On Tue, Apr 30, 2013 at 3:19 PM, GAO Zhe wrote: > According to the pointview of methods/theories implemented in DFT codes, > all of the relaxed structures from QE, VASP and CASTEP are definitely > reliable. > But, these codes use different pseudo-potentials, which induce slight > fluctuation to the final structure. > Most important, all the structures should be obtained from the converged > computational parameters. Otherwise, there is no code being able to provide > "reliable" structure. > > -- > GAO Zhe, Dr., > Research Engineer, Quartz, > Saint-Gobain Research (Shanghai), > No. 55, Wenjing-road, Minhang-district, Shanghai, China > > At 2013-04-30 00:42:32,"???" <18733462676 at 163.com> wrote: > > dear all >According to my trying with different software,i found that there > is a large difference between relaxiation with pwscf and other > software(e.g.vasp and castep),So i want to know wh ether the relaxiation of > pwscf is reliable? And can you provide some suggestions? > > > ?? <http://shouji.163.com> > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Dr. Yun Wang Research Fellow Centre for Clean Environment and Energy Griffith School of Environment Gold Coast Campus, Griffith University QLD 4222, Australia Tel:(61-7) 5552 8456 Fax:(61-7) 5552 8067 ------ next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130430/d66279ce/attachment.html
[Pw_forum] Is the results of structural relaxiation by pwscf accurate?
Try calculating it and report it here. That will be a nice exercise for you. On Tue, Apr 30, 2013 at 1:42 PM, ??? <18733462676 at 163.com> wrote: > yes. > except this,i want to know how much the difference of Tc calculated with > different pseudopotential is . > > > > > > > Yun Wang ??? > > > The validity of the optimization results using PWscf can be verified > through the comparison with the available experimental data. > > > On Tue, Apr 30, 2013 at 3:19 PM, GAO Zhe wrote: > >> According to the pointview of methods/theories implemented in DFT codes, >> all of the relaxed structures from QE, VASP and CASTEP are definitely >> reliable. >> But, these codes use different pseudo-potentials, which induce slight >> fluctuation to the final structure. >> Most important, all the structures should be obtained from the converged >> computational parameters. Otherwise, there is no code being able to provide >> "reliable" structure. >> >> -- >> GAO Zhe, Dr., >> Research Engineer, Quartz, >> Saint-Gobain Research (Shanghai), >> No. 55, Wenjing-road, Minhang-district, Shanghai, China >> >> At 2013-04-30 00:42:32,"???" <18733462676 at 163.com> wrote: >> >> dear all >>According to my trying with different software,i found that there >> is a large difference between relaxiation with pwscf and other >> software(e.g.vasp and castep),So i want to know wh ether the relaxiation of >> pwscf is reliable? And can you provide some suggestions? >> >> >> ?? <http://shouji.163.com> >> >> >> >> >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > > Dr. Yun Wang > Research Fellow > Centre for Clean Environment and Energy > Griffith School of Environment > Gold Coast Campus, Griffith University > QLD 4222, Australia > Tel:(61-7) 5552 8456 > Fax:(61-7) 5552 8067 > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Regards, MOHNISH, ----- Mohnish Pandey, PhD Student, Center for Atomic Scale Materials Design, Department of Physics, Technical University of Denmark - -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130430/0d1f56cf/attachment.html
[Pw_forum] Hydrid Fuctional
On Mon, 2013-04-29 at 12:41 +0400, Nguyen Chuong wrote: > non-scf calculations (band, ncsf) in QE with Hybrid Fuctional not yet implemented P. -- Paolo Giannozzi, Dept. Chemistry, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] Is the results of structural relaxiation by pwscf accurate?
thank you for your answer, GAO Zhe ??? >___ >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/20130430/450f1cc9/attachment.html
[Pw_forum] Is the results of structural relaxiation by pwscf accurate?
According to the pointview of methods/theories implemented in DFT codes, all of the relaxed structures from QE, VASP and CASTEP are definitely reliable. But, these codes use different pseudo-potentials, which induce slight fluctuation to the final structure. Most important, all the structures should be obtained from the converged computational parameters. Otherwise, there is no code being able to provide "reliable" structure. -- GAO Zhe, Dr., Research Engineer, Quartz, Saint-Gobain Research (Shanghai), No. 55, Wenjing-road, Minhang-district, Shanghai, China At 2013-04-30 00:42:32,"???" <18733462676 at 163.com> wrote: dear all According to my trying with different software,i found that there is a large difference between relaxiation with pwscf and other software(e.g.vasp and castep),So i want to know wh ether the relaxiation of pwscf is reliable? And can you provide some suggestions? ?? -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130430/1f17b799/attachment.html
[Pw_forum] R: restart with hybrid functionals
Hi, thank you very much for the answer. Valentina _ Valentina Dellac? Group Materials Labs PA ? Virtual Analysis & Materials Modelling Centro Ricerche Fiat S.C.p.A. Sede legale e amministrativa: Strada Torino, 50 10043 Orbassano (TO), Italia Tel +39 011 9083138 Fax +39 011 9083666 www.crf.it Da: pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] per conto di Paolo Giannozzi [paolo.giannozzi at uniud.it] Inviato: luned? 29 aprile 2013 21.49 A: PWSCF Forum Oggetto: Re: [Pw_forum] restart with hybrid functionals On Mon, 2013-04-29 at 18:31 +0200, DELLACA' Valentina (CRF) wrote: > is it possible to restart a run when it is already computing the EXX term? the development (svn) version should restart properly (no warranty), WITHOUT the need for "disk_io='high'", ONLY if the code is stopped via a "prefix".EXIT file or using the variable "max_seconds" P. -- Paolo Giannozzi, Dept. 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
[Pw_forum] FX8350 and Quantum Espresso
Hello, Does anyone have experience running QE on AMD FX 8350 or FX 8320 eight-core PC? There are several posts on the Forum about Intel 7/AMD dating back to 2009, but I do not see anything about the PC using the newest FX AMD processors. Right now it is possible to build FX8350 (8core, 4 GHz, 16GB memory) for less than $700.00, or with 32 GB memory for additional $150.00. If you use these processors, can you post info on the Forum? Thank you, Best regards, Jan Gryko Jacksonville State Univ. Jacksonville, AL
[Pw_forum] Is the results of structural relaxiation by pwscf accurate?
dear all According to my trying with different software,i found that there is a large difference between relaxiation with pwscf and other software(e.g.vasp and castep),So i want to know wh ether the relaxiation of pwscf is reliable? And can you provide some suggestions? -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130430/71c618df/attachment.html
[Pw_forum] Not convergence of the scf in phonon calculation
Thanks,but is there only one parameter can be changed ? Is there any other parameters? which value of is the most smallest alpha_mix(1) that is effective ? At 2013-04-29 17:28:05,"GAO Zhe" wrote: First of all, please make sure that the model you computed has been fully relaxed. Then, while the model was big, the lower alpha_mix(1), default as 0.7, may be helpful for the SCF convergence during ph.x process. -- GAO Zhe, Dr., Research Engineer, Quartz, Saint-Gobain Research (Shanghai), No. 55, Wenjing-road, Minhang-district, Shanghai, China At 2013-04-29 09:47:18,"???" <18733462676 at 163.com> wrote: dear all when I computed the scf of phonon,the convergnece is always not attained,I tried changing the "tr2_ph" and "alpha_mixing" to accelarate the speed of convergnece ,But the results is not ideal.So i want to know what can i do to perform the convergence of phonon.e.g.which parameters can be changed ? ?? -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130430/00dbd6a8/attachment.html
