[Pw_forum] "Raman activities" do not converge

2013-05-30 Thread xirainbow
; Dept. of Physics > > Michigan Technological University > > 1400 Townsend Drive, Houghton > > MI 49931, USA > > > > ___ > > 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 -- Hui Wang School of physics, Fudan University, Shanghai, China -- next part -- A non-text attachment was scrubbed... Name: Diamond-Raman-activity.rar Type: application/rar Size: 20376 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20130530/c9a81c42/attachment.bin

[Pw_forum] "Raman activities" do not converge

2013-05-30 Thread xirainbow
>> 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 > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Hui Wang School of physics, Fudan University, Shanghai, China -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130530/01c83ca1/attachment.html

[Pw_forum] graphen with adatoms input

2013-05-30 Thread Paolo Giannozzi
On Thu, 2013-05-30 at 16:39 +0200, yelena wrote: > ATOMIC_POSITIONS crystal > C 0.00 0.00 0.00 > C 0.33 -0.3 0.00 > Li 0.66 0.33 0.00 all these atoms are in the same plane (xy). Is this what you want? P. -- Paolo Giannozzi, Dept. Chemistry&Physics&Envi

[Pw_forum] phonon calculation with no convergence

2013-05-30 Thread Sanjeev Gupta
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[Pw_forum] "Raman activities" do not converge

2013-05-30 Thread Lorenzo Paulatto
On 05/30/2013 05:29 PM, xirainbow wrote: > I changes the pseudopotential from "C.pw-mt_fhi.UPF" to > "C.pz-hgh.UPF" and get the expected "Raman activity" for different > ecutwfc. However, the results of "ecutwfc=110" are still higher than > others. > Compare the output of pw.x at diffe

[Pw_forum] graphen with adatoms input

2013-05-30 Thread yelena
ETER card? >> >> Looking forward to your answers, >> >> Jelena Pesic >> PhD Student, >> Institute of Physics Belgrade, Serbia >> ___ >> 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 -- A non-text attachment was scrubbed... Name: adatoms.png Type: image/png Size: 106675 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20130530/5a648dae/attachment.png

[Pw_forum] The new GPU-version QE

2013-05-30 Thread Filippo Spiga
/mailman/listinfo/pw_forum -- 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 -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/

[Pw_forum] Convergence issues

2013-05-30 Thread Yantao Wu
> 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/20130530/86fed599/attachment.html

[Pw_forum] The new GPU-version QE

2013-05-30 Thread Chengyang Li
aradise.? ~ David Hilbert > ___ > 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/20130530/cb3a0fc8/attachment.html

[Pw_forum] Convergence issues

2013-05-30 Thread Paolo Giannozzi
On Wed, 2013-05-29 at 18:48 -0700, Yantao Wu wrote: > But I have difficulty in the scf convergence you haven't read the FAQ, have you? P. -- 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] reusing wfc/charge density for nscf calculation with different total charge

2013-05-30 Thread Paolo Giannozzi
On Tue, 2013-05-21 at 21:34 -0400, Alexey Akimov wrote: > when PW (with the input for nscf calculations for neutral system) > tries to read the wavefunction/charge density for the charged system > it crashes, because the expected charge is different from the one > deduced from the wfc files I am

[Pw_forum] "Raman activities" do not converge

2013-05-30 Thread xirainbow
> -- > With Best Regards, > > > Dr. Sanjeev Kumar Gupta > Fulbright Post-Doctoral Scholar > Dept. of Physics > Michigan Technological University > 1400 Townsend Drive, Houghton > MI 49931, USA > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Hui Wang School of physics, Fudan University, Shanghai, China -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130530/e15bd5e8/attachment.html