[Pw_forum] Minimization of Energy by fixing lattice parameters and relaxing lattice parameters
On Sat, Mar 3, 2012 at 8:29 PM, Gulcin Kucukdalyan wrote: > Hi Everyone, > > I would like to minimize the energy of graphene lithium system by fixing > lattice parameters and relaxing lattice parameters. How should i do so? hmmm... you want to *fix* and *relax* at the same time? there must be something missing here. please clarify. cheers, axel. > Thanks, > > Gulcin > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Dr. Axel Kohlmeyer akohlmey at gmail.com ?http://goo.gl/1wk0 College of Science and Technology Temple University, Philadelphia PA, USA.
[Pw_forum] Minimization of Energy by fixing lattice parameters and relaxing lattice parameters
Hi Everyone, I would like to minimize the energy of graphene lithium system by fixing lattice parameters and relaxing lattice parameters. How should i do so? Thanks, Gulcin -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120303/50b32e7d/attachment.htm
[Pw_forum] Eyvaz Isaev
Prof. Eyvaz Isaey has helped so many PWSCF users (including me) a lot on this forum. The computational skills and physical understanding that he has taught others are very invaluable to these people's academic career. He is a so kind hearted person. If leaving this world is a new beginning of the journey to another one, I believe he will go to the best one. > At 2012-03-02 15:44:11,"Paolo Giannozzi" wrote: > I have the regret to announce that Prof. Dr. Eyvaz Isaev, > author of QHA and PlotPhon packages, passed away on Sept.11, 2011 > > P. > > Paolo Giannozzi, IOM-Democritos and University of Udine, Italy -- == L.F.Huang ?, Electronic Structure and Phonon Physics == Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591440(office) Fax: 86-551-5591434 == -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120303/3fbe45db/attachment.htm
[Pw_forum] Eyvaz Isaev
I have received a message from Leyla Isaeva, the daughter of Eyvaz, who would like to thank everybody for the kind words. Eyvaz would have been 53 years old today. Paolo --- Paolo Giannozzi, Dept of Chemistry, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] Eyvaz Isaev
In my memory, Prof. Eyvaz Isaev is a scientist that was so kind and loved helping. In a few correspondences with him, he helped me so much. I feel so sad today. mahmoud payami > At 2012-03-02 15:44:11,"Paolo Giannozzi" wrote: > I have the regret to announce that Prof. Dr. Eyvaz Isaev, > author of QHA and PlotPhon packages, passed away on Sept.11, 2011 > > P. > > Paolo Giannozzi, IOM-Democritos and University of Udine, Italy -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120303/5e127134/attachment.htm
[Pw_forum] visualization
Dear all, How can I visualize phonon calculation in XcrysDen? I used dynmat.x software to create filmxsf=*.axsf but unfortunatelly I cannot open this file in XCrysden. Do I have to make something else for example use one more software to create some file "*.out" based on previous "*.axsf" file? Thank You in advance for help Sincerely, Mateusz -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120303/74c37e49/attachment.htm
[Pw_forum] coutour plot
Dear QE users, I am a researcher on graphene and bilayer graphene I want to plot the contour plot of charge densities between molecular hydrogen and bilayer graphene. I M failing to find the plot correct. I have gone through the QE doc and example 05 of silicon but it does not materialise. Here is my charge density input file (pp_rho.in) prefix = 'graphite' filplot = 'graphitecharge' outdir = 'tmp' plot_num= 0 / nfile = 1 filepp(1) = 'graphitecharge' weight(1) = 2.0 iflag = 2 output_format = 2 fileout = 'graphite.rho.dat' e1(1) =1.0, e1(2)=0.0, e1(3) = 0.0, e2(1) =0.0, e2(2)=0.75, e2(3) = 0.0, x0(1)=0.00, x0(2)=0.00, x0(3)=0.00, nx=100, ny=100 / Please help me. Regards- Edwin Mapasha PhD student University of pretoria, South Africa. South Africas premier free email service - www.webmail.co.za For super low premiums, click here. http://www.dialdirect.co.za/?vdn=15828
[Pw_forum] Eyvaz Isaev
I am so sad to hear such a bad news. Without Prof. Isaev's kind help, I might not overcome the difficulty in calculations by PWscf and write my papers. -- GAO Zhe CMC Lab, Materials Science & Engineering Department, Seoul National University, South Korea At 2012-03-02 15:44:11,"Paolo Giannozzi" wrote: >I have the regret to announce that Prof. Dr. Eyvaz Isaev, >author of QHA and PlotPhon packages, passed away on Sept.11, 2011 > >P. >-- >Paolo Giannozzi, IOM-Democritos and University of Udine, Italy > > >___ >Pw_forum mailing list >Pw_forum at pwscf.org >http://www.democritos.it/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120303/6f564f2f/attachment.htm
[Pw_forum] run pwgui
On Sat, 2012-03-03 at 08:23 +0330, samad zare wrote: > hello > i install pwgui successful but when i want run a example of pwscf i > see this error > > couldn't execute "pw.x": no such file or directory > couldn't execute "pw.x": no such file or directory which means you did not setup the pwgui, i.e., you didn't specify where are your executables. To do so, click the Edit-->Settings menu and provide the needed data. Regards, Tone -- 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] run pwgui
hello
i install pwgui successful but when i want run a example of pwscf i see
this error
couldn't execute "pw.x": no such file or directory
couldn't execute "pw.x": no such file or directory
while executing
"open [concat | $args] r"
(procedure "::tclu::nonblocking" line 28)
invoked from within
"::tclu::nonblocking exec 1 pw.x <
/home/linux/espresso-4.3.1/sample.pw.in2>
/home/linux/espresso-4.3.1/sample.pw.err"
("eval" body line 1)
invoked from within
"eval ::tclu::nonblocking exec $execID $runCmd < $run(inpFile,$moduleObj)
2> $run(errFile,$moduleObj)"
(procedure "::pwscf::run::run" line 95)
invoked from within
"::pwscf::run::run ::gUI0"
invoked from within
".gui0.shellchildsite.menubar.menubar.run.menu invoke active"
("uplevel" body line 1)
invoked from within
"uplevel #0 [list $w invoke active]"
(procedure "tk::MenuInvoke" line 50)
invoked from within
"tk::MenuInvoke .gui0.shellchildsite.menubar.menubar.run.menu 1"
(command bound to event)
thank
--
With Best Regards
SAMAD ZARE, phD Student UTM university
Nanotechnology Research Alliance
APSI, UTM 81310, Skudai,Johor Bahru, Malaysia
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