[Pw_forum] electrostatic potential
I think V_bare means the potential due to the nuclei and V_hartree is the potential due to electrons. The units of the potential are in Ry. Sridhar Purdue University On Fri, Mar 21, 2014 at 10:00 PM, DELLACA' Valentina (CRF) < valentina.dellaca at crf.it> wrote: > Dear all, > > In my understanding, to plot the electrostatic potential of a crystal one > needs to perform a post processing run with pp.x, with plot_num=11. I was > wondering the exact meaning of the V_bare and V_H potential, and in > which units the results come out. > > Thanks a lot! > > Valentina > > > > Valentina Dellac? > Group Materials Labs > PA - Materials CAE Development & Virtual Analysis > > > > 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 > > > > ___ > 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/20140321/822836db/attachment.html
[Pw_forum] QE pw-gpu help
To sum up: there are some parameters that i can adjust to help the convergence process. 1. etot_conv_thr , forc_conv_thr . they are threshold values. so if they are larger, the process is easy to converge? 2. ecutwfc, ecutrho they are cutoff values. what are their functions? is it better when they are smaller? 3. electron_maxstep it means the max number of iteration. 100 is enough. 4. conv_thr what does this mean?is it the same with etot_conv_thr , forc_conv_thr, the larger the faster to stop? 5.npool and dear pro, i am a freshman actually. and i don't know the detail of its calculation, or to say i don't need to know the details but i should have a fundamental understanding of its calculation. i should have known about its physic principles, its heaviest calculation part so i can change these important values to make it faster. looking forward to your reply. thank u again. 2014-03-21 17:17 GMT+08:00 ??? : > Thank you very very much for your reply. > > i still have some problems. > i have tested an input file from "espresso-4.3.2-examples.tar" which > contains a lot of input files and ref files.Specifically, i tested the > following input file with my pw-gpu.x/ > however it still ran a long time without an ending so i killed it. > but when i check the ref file, i found that test time is only a few > seconds?! > i am totally confused? is the test machine's performance so good? > > here is my test file and ref file: > -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140321/8026782f/attachment.html
[Pw_forum] matdyn file corrupted? Error in routine readmat (1): mismatch in reading file
Dear All, I got the following error msg when running dynmat.x (ver 5.0.2) on a matdyn file to get the eigenvectors/values. ? ? ?Reading Dynamical Matrix from file matdyn %%% ? ? ?Error in routine readmat (1): ? ? ?mismatch in reading file %%% ? ? ?stopping ... I compared this matdyn file with other matdyn files that i have but found nothing structurally different. ? I wonder if somehow this matdyn file is corrupted and if there is a way to recreate this file as i have all the previous "raw" output (i.e., all the output files from phcg.x)? ?I have considered to rerun this calculation to get a new matdyn but it took 1 month for phcg.x to finish and generate this matdyn file for my 150-atom system. Please help.? Thanks, wee liat -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140321/9c4a66c2/attachment.html
[Pw_forum] electrostatic potential
Dear all, In my understanding, to plot the electrostatic potential of a crystal one needs to perform a post processing run with pp.x, with plot_num=11. I was wondering the exact meaning of the V_bare and V_H potential, and in which units the results come out. Thanks a lot! Valentina Valentina Dellac? Group Materials Labs PA - Materials CAE Development & Virtual Analysis 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<http://www.crf.it> -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140321/2882dd2d/attachment.html
[Pw_forum] QE pw-gpu help
Thank you very very much for your reply. i still have some problems. i have tested an input file from "espresso-4.3.2-examples.tar" which contains a lot of input files and ref files.Specifically, i tested the following input file with my pw-gpu.x/ however it still ran a long time without an ending so i killed it. but when i check the ref file, i found that test time is only a few seconds?! i am totally confused? is the test machine's performance so good? here is my test file and ref file: -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140321/78d7f5eb/attachment.html -- next part -- A non-text attachment was scrubbed... Name: relax.in Type: application/octet-stream Size: 330 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140321/78d7f5eb/attachment.obj -- next part -- A non-text attachment was scrubbed... Name: relax.ref Type: application/octet-stream Size: 27681 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140321/78d7f5eb/attachment-0001.obj
[Pw_forum] About example tests in QE4.3.2
Dear ???, On Mar 19, 2014, at 6:06 PM, Paolo Giannozzi wrote: > I don't think that the GPU-specific code works with QE 4.3.2: > it has been developed later Yes indeed, Paolo is right. There was time ago a back-porting to 4.3.2 but it is deprecated because it is too complex to maintain. It iw _VERY_ important, unless really required, to use the latest version of QE together with QE-GPU. F -- Mr. Filippo SPIGA, M.Sc. http://www.linkedin.com/in/filippospiga ~ skype: filippo.spiga ?Nobody will drive us out of Cantor's paradise.? ~ David Hilbert * Disclaimer: "Please note this message and any attachments are CONFIDENTIAL and may be privileged or otherwise protected from disclosure. The contents are not to be disclosed to anyone other than the addressee. Unauthorized recipients are requested to preserve this confidentiality and to advise the sender immediately of any error in transmission."
[Pw_forum] get ewald_dipo energy?
Hi, I am recently studying the Ewald contribution, there is the ewald_dipo.f90 for calculating ewald field on each atom due to the dipole, I am wondering if there is anyway to get the Ewald_dipo energy print out directly? thanks in advance, aixiao This message was sent using IMP, the Internet Messaging Program.
[Pw_forum] 3 additional frequencies (6 total) when only displace one atom in the PH.x calculation
On Tue, 2014-03-18 at 16:57 +, Kan-Ju Lin wrote: > To facilitate the frequency calculation, I used nat_todo = 1 to only > allowing the helium to be displaced [...] > My questions are: > 1. Why are there 3 additional frequencies? Shouldn?t there only be 3 > (omega 73~75) due to the DoF of one atom? nat_todo means that the calculation is performed only for irreducible representations containing a displacement of the chosen atoms(s). In the output of the phonon code, you should see how many irreps are used and their degeneracy. If there are 6 frequencies, there should be a total of 6 irreps. What you get as frequencies may not have any special physical meaning, with the exception of some special cases (e.g. molecule on a surface with well-separated modes) Paolo > 2. Why are the three additional frequencies negative? Shouldn?t there > be one negative frequency for the saddle point, and 2 positive > frequencies? and no negative frequency for the energy minimum? > > > Please let me know if I understand this incorrectly, or I am missing > some settings. > > > > > -- > Kan-Ju Lin, Postdoctoral Associate > MIT Materials Science and Engineering > Office 4-053 / kjlin at mit.edu > > > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dept. Chemistry, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] QE pw-gpu help
On Fri, 2014-03-21 at 17:17 +0800, ??? wrote: > i am totally confused? You, I hope not. Your question is totally confused. > is the test machine's performance so good? no, it is a normal PC P. -- Paolo Giannozzi, Dept. Chemistry, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] curie temperature of double perovskite
I do not think you can do it with Q.E. You can get the exchange parameters with QE and do Monte Carlo simulation afterward. On Fri, Mar 21, 2014 at 2:29 AM, Abou Imrane wrote: > Dear all, > >i want to calculate th curie temperature with QE code but i dont know > how i can do it, please tell me what i should do. > > thanks in advence > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Hui Wang School of physics, Henan University of Science and Technology, Henan, China
[Pw_forum] QE pw-gpu help
On Fri, Mar 21, 2014 at 8:35 AM, ??? wrote: > To sum up: > there are some parameters that i can adjust to help the convergence process. > 1. etot_conv_thr , forc_conv_thr . > they are threshold values. so if they are larger, the process is easy > to converge? > 2. ecutwfc, ecutrho > they are cutoff values. what are their functions? is it better when > they are smaller? > 3. electron_maxstep > it means the max number of iteration. 100 is enough. > 4. conv_thr > what does this mean?is it the same with etot_conv_thr , > forc_conv_thr, the larger the faster to stop? > 5.npool > > and dear pro, i am a freshman actually. and i don't know the detail of its > calculation, or to say i don't need to know the details but i should have a > fundamental understanding of its calculation. i should have known about its > physic principles, its heaviest calculation part so i can change these > important values to make it faster. > > looking forward to your reply. very simple. don't use a GPU unless you can answer all of the questions above by yourself. compile a CPU (that is "CeePeeYouu") version of the executable and work through the significant available tutorial material and start working on improving your understanding. people understand that you are new to this, but please keep in mind that a mailing list is not replacement for an adviser and learning understanding the basics first. insisting to ask the same questions over and over until people will satisfy your personal expectations will only lead to you frustrating others and using up time that could be spend more productive on *both* sides. axel. > thank u again. > > > 2014-03-21 17:17 GMT+08:00 ??? : > >> Thank you very very much for your reply. >> >> i still have some problems. >> i have tested an input file from "espresso-4.3.2-examples.tar" which >> contains a lot of input files and ref files.Specifically, i tested the >> following input file with my pw-gpu.x/ >> however it still ran a long time without an ending so i killed it. >> but when i check the ref file, i found that test time is only a few >> seconds?! >> i am totally confused? is the test machine's performance so good? >> >> here is my test file and ref file: > > > > ___ > 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 College of Science & Technology, Temple University, Philadelphia PA, USA International Centre for Theoretical Physics, Trieste. Italy.
[Pw_forum] 回复: Re: (无主题)
Dear Paolo Giannozzi,
Thank you for your reply !I have tried your method,it become better !
Best wish!
2014-03-21
yjunwei2012
Paolo Giannozzi
?2014-03-20 23:33
???Re: [Pw_forum] (???)
"PWSCF Forum"
???
On Thu, 2014-03-20 at 20:28 +0800, yjunwei2012 wrote:
> Error in routine bands (1):
> gamma_only case not implemented
> I have tried to install the espresso-5.0.2-5.0.3.diff, and displaced
> the /PP/scr/bands.f90 file
>
> "IF (gamma_only) CALL errore('bands','gamma_only case not
> implemented',1)" after the line "CALL read_file()",
>
> but in vain.
...and recompiled as well? then you are trying to plot data produced
using Gamma-only tricks, i.e. using for k-points the following card:
K_POINTS Gamma
and this is not 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 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/20140321/983e0f9d/attachment.html
[Pw_forum] q2r.x with ibravais=0
Hello all, I have encountered an old post about q2r.x with ibravais=0 in espresso-5.0.1. I have read that q2r.x has problems reading the 'dyn' files..I am getting an error: "%% Error in routine init (1): nc already filled: wrong q grid or wrong nr %%" Is there a solution to this error (like a change in the input) or do I have to repeat everything with the CVN version of QE? regards Elio Nahdan University of Rondonia -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140321/aeb17e7a/attachment.html
