[Pw_forum] About Theta_D file discription
Dear pw_forum,
I am giving my Theta_D file which is generated as one of the output file
after running QHA.
I know that the First column is temperature and the second column is Debye
temperature.
I want to know what are the remaining two columns.
In Debye.f90 file it is indicated as CV_tot and coefficient. What these two
are indicating ?
# factor === 1.
# The first moment of phonon frequencies : 200.29 [cm^-1]
6.07 [THz]
# The second moment of phonon frequencies : 46946.20 [cm^-2]
43.11[THz^2]
# Debye temperature via the first moment of phonon frequencies:
384.25[ K]
# Debye_{\infty}via the second moment of phonon frequencies:
402.47[ K]
3.00 512.70 0.00018752 0.00018752
6.00 498.04 0.00163656 0.00163656
9.00 482.66 0.00606860 0.00606860
12.00 459.53 0.01666791 0.01666791
15.00 425.94 0.04088001 0.04088001
20.00 373.58 0.14337532 0.14347501
30.00 332.41 0.67825579 0.67834145
40.00 330.28 1.52934594 1.52941690
50.00 337.83 2.48113450 2.48117822
60.00 347.09 3.42234060 3.42234636
70.00 355.71 4.30864414 4.30863508
80.00 363.09 5.12185893 5.12193087
90.00 369.21 5.85523671 5.85522044
100.00 374.22 6.50858744 6.50853649
110.00 378.32 7.08580802 7.08578029
120.00 381.70 7.59310901 7.59314493
130.00 384.50 8.03771826 8.03765053
140.00 386.83 8.42701805 8.42704144
150.00 388.81 8.76803349 8.76794904
160.00 390.50 9.06717130 9.06707787
170.00 391.93 9.33011966 9.33008322
180.00 393.17 9.56184284 9.56194230
190.00 394.27 9.76662640 9.76671936
200.00 395.24 9.94814538 9.94818992
210.00 396.10 10.10953936 10.10956407
220.00 396.88 10.25348586 10.25345863
230.00 397.58 10.38226762 10.38224042
240.00 398.21 10.49783224 10.49784652
250.00 398.80 10.60184378 10.60180323
260.00 399.33 10.69572679 10.69572173
270.00 399.84 10.78070364 10.78065983
280.00 400.29 10.85782588 10.85791911
290.00 400.75 10.92800053 10.92798968
300.00 401.16 10.99201218 10.99205501
310.00 401.57 11.05054144 11.05052223
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[Pw_forum] Calculation of FES using constrained MD simulations
Dear QE users. I want to calculate the free energy difference (FES) using constrained molecular-dynamics simulations with cp.x. The free energy profile of the reaction can be obtained by integrating the average constraint force. How to print the constraint forces in cp.x? Is it implemented in the cp code ? With warm regard, Ananya -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131003/c89c492d/attachment.html
[Pw_forum] Pseudopotential format for virtual.x
Dear QE users, I was trying to use virtual.x to generate mixed Pseudo-potentials(PPs) recently. However, I was having trouble even getting the PPs to be read by virtual.x The detailed error message is attached at the end. After a little bit of research, I found that virtual.x only accepts old Vanderbilt PP format, while nowadays, PPs are written in new XML format. I am wondering whether there is any auxiliary conversion tool available in QE that can transfer the new XML format to the old Vanderbilt format? Or is there any way to make virtual.x to accept new XML format? Error message from virtual.x (fails at the very beginning of reading input PP files) Generate the UPF pseudopotential for a virtual atom combining two pseudopootentials in UPF format Input PP file # 1 in UPF format > Se.rel-pz-nc.UPF IOS=0 1 4 Reading pseudopotential file in UPF format... %% from scan_begin : error # 1 No HEADER block %% stopping ... Thank you very much! Regards, Rui Mao -- Department of Electrical and Computer Engineering (ECE) North Carolina State University (NCSU) Raleigh, NC, 27606 Email: ruimao20 at gmail.com -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131003/a7ad7fca/attachment.html
[Pw_forum] Will "asr=simple", will work for Gamma point only.
Dear pw_forum, I have a question. Will "asr=simple", will work for Gamma point only. i.e at 0 0 0 dynamical matrices. If i use the asr.in file to execute case.dyn2 or case.dyn3 nothing was writing in asr.out file. If i use it for case.dyn1 which was related to (0 0 0) dynamical matrix, than only asr.out file consisting with modes and there frequencies. My system have 4 atoms which will get 12 modes. If it is like this I am getting mode frequencies like this below. mode cm-1 THz 1 0.00 0.00 2 0.00 0.00 3 0.00 0.00 4161.754.8492 5161.754.8492 6161.754.8492 7209.566.2826 8209.566.2826 9209.566.2826 10342.04 10.2542 11342.04 10.2542 12342.04 10.2542 In this each three modes are having same frequencies. How can i get mode frequencies for another dynamical matrices. -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131003/90796304/attachment.html
[Pw_forum] Error trying to recover aborted ph.x run
To All;
While trying to recover (restart) an aborted ph.x run (actually
electron-phonon, which had been running successfully for a couple of days on
8 parallel processors), upon setting "recover=.true." I get an error message
to the effect,
from pp_check_file : error # 1
file (home directory)./_ph0/job.save not found ("job" is a pseudonym)
However _ph0/job.phsave does exist (full of .xml files) as does job.save in
the home directory. Should I try copying job.save to the _ph0 directory?
BTW, I'm running QE 4.3.2.
Thanks, -Paul Grant
W2AGZ Technologies
IBM Research Staff Manager Emeritus
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[Pw_forum] Phonon dispersion
Hi Use Xcrysden to generate the q-points. thanks sanjeev On Thu, Oct 3, 2013 at 8:46 AM, Chukwuemeka Okoye wrote: > Dear Users, > > I need your assistance to enable me generate the q-points along the path > for say, a bcc structure, > for use in calculating the phonon frequencies i.e in matdyn.in: for > example along the path > Gamma - H - P - Gamma - N for bcc or Gamma - X - M - Gamma - R for > simple cubic > > Thanks. > > C M I Okoye > > > > = > > > Chukwuemeka M I Okoye > Department of Physics and Astronomy, > University of Nigeria, > Nsukka. > Enugu State, > NIGERIA. > Phone: +234-7038766990 > +234-8053310658 > E-mail: okoyecmi at yahoo.com, cmi.okoye at unn.edu.ng > > ___ > 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/20131003/7531b825/attachment.html
[Pw_forum] Phonon dispersion
Dear Users,? I need your assistance to enable me? generate the q-points along the path for say, a bcc structure, for use in calculating the phonon frequencies i.e? in matdyn.in: for example along the path Gamma - H - P - Gamma - N for bcc or? Gamma - X -? M - Gamma - R? for simple cubic Thanks. C M I Okoye ? = Chukwuemeka M I Okoye Department of Physics and Astronomy, University of Nigeria, Nsukka. Enugu State, NIGERIA. Phone: +234-7038766990 +234-8053310658 E-mail: okoyecmi at yahoo.com, cmi.okoye at unn.edu.ng -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131003/ffbf2743/attachment.html
[Pw_forum] RE Meaning for outputs of D3.X
Hello Payam, take a look at this clear explanation : http://www.democritos.it/pipermail/pw_forum/2012-February/023255.html Regards Hugo LEVARD Doctorant EDF ? R&D IRDEP - EFESE 6 Quai Watier - BP 49 78401 Chatou hugo.levard at edf.fr T?l. : 01 30 87 90 28 Fax : 01 30 87 85 65 Un geste simple pour l'environnement, n'imprimez ce message que si vous en avez l'utilit?. payam.norouzzadeh at gmail.com Envoy? par : pw_forum-bounces at pwscf.org 03/10/2013 02:16 Veuillez r?pondre ? pw_forum at pwscf.org A pw_forum at pwscf.org cc Objet [Pw_forum] Meaning for outputs of D3.X Hello Is there anyone who can tell me how to interpret the results of D3.X program? I run the example files and get si.anh_G and si.anh_X files but I don't know the meaning of some numbers. For example the numbers in the second row : 12 2 10.200 0.000 0.000 0.000 0.000 0.000 the meaning of "modo" and subsequent matrices and numbers after modo: modo:1 1 1 0.E+00 0.E+00 0.277555756156E-16 0.E+00 0.138777878078E-16 0.E+00 0.277555756156E-16 0.E+00 0.E+00 0.E+00 0.340446311468E+00 0.E+00 -0.138777878078E-16 0.E+00 0.340446311468E+00 0.E+00 0.138777878078E-16 0.E+00 I did not find the explanation in manual. Best regards, Payam Norouzzadeh___ Pw_forum mailing list Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum Ce message et toutes les pi?ces jointes (ci-apr?s le 'Message') sont ?tablis ? l'intention exclusive des destinataires et les informations qui y figurent sont strictement confidentielles. Toute utilisation de ce Message non conforme ? sa destination, toute diffusion ou toute publication totale ou partielle, est interdite sauf autorisation expresse. Si vous n'?tes pas le destinataire de ce Message, il vous est interdit de le copier, de le faire suivre, de le divulguer ou d'en utiliser tout ou partie. Si vous avez re?u ce Message par erreur, merci de le supprimer de votre syst?me, ainsi que toutes ses copies, et de n'en garder aucune trace sur quelque support que ce soit. Nous vous remercions ?galement d'en avertir imm?diatement l'exp?diteur par retour du message. Il est impossible de garantir que les communications par messagerie ?lectronique arrivent en temps utile, sont s?curis?es ou d?nu?es de toute erreur ou virus. This message and any attachments (the 'Message') are intended solely for the addressees. The information contained in this Message is confidential. Any use of information contained in this Message not in accord with its purpose, any dissemination or disclosure, either whole or partial, is prohibited except formal approval. If you are not the addressee, you may not copy, forward, disclose or use any part of it. If you have received this message in error, please delete it and all copies from your system and notify the sender immediately by return message. E-mail communication cannot be guaranteed to be timely secure, error or virus-free. -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131003/1769b3f8/attachment.html -- next part -- A non-text attachment was scrubbed... Name: not available Type: image/jpeg Size: 12567 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20131003/1769b3f8/attachment.jpe -- next part -- A non-text attachment was scrubbed... Name: not available Type: image/gif Size: 1151 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20131003/1769b3f8/attachment.gif
