[Pw_forum] Getting NaN values in QHA calculations

aN NaN > 1000.00 12.043924100.00783003 NaN NaN > Phonon DOS and Quasiharmonic calculations have finished. > Now you can analyse these data using Gnuplot or xmgrace > Enjoy! > Can any one give solution to my problem... > > thank you in advance > > ___ > 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/20130529/75d0b2e5/attachment.html

[Pw_forum] primitive cell for slab calc

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[Pw_forum] "Raman activities" do not converge

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[Pw_forum] "Raman activities" do not converge

I would carefully check the output instead. Two values for the Raman activity are clearly outliers in a set of well-behaving data points. They are highly suspect. P. On Wed, 2013-05-29 at 09:43 -0700, Sanjeev Gupta wrote: > Dear Wang > > > In my guess, the converging mostly depends on

[Pw_forum] Convergence issues

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[Pw_forum] *.save non existent or non writable

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[Pw_forum] *.save non existent or non writable

Too many exclamation marks and too little useful information, I guess. -- Dr. Axel Kohlmeyer akohlmey at gmail.com http://goo.gl/1wk0 International Centre for Theoretical Physics, Trieste. Italy. -Original Message- From: Sakhrawi Taoufek Sender: pw_forum-bounces

[Pw_forum] Fwd: error while running pw4gww.x

Hi, On 29 May 2013 10:08, Anjali Singh wrote: > > I got error while running GWL example of methane using quantum > espresso-5.0.2 > input file is given below > > pre?x='ch4' > num_nbndv(1)=4 > num_nbnds=5 > l_truncated_coulomb=.true. > truncation_radius=7.5d0 > numw_prod

[Pw_forum] *.save non existent or non writable

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[Pw_forum] Getting NaN values in QHA calculations

analyse these data using Gnuplot or xmgrace Enjoy! Can any one give solution to my problem... thank you in advance -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130529/c7936d62/attachment.html

[Pw_forum] Fwd: error while running pw4gww.x

id : anjalisinghromi at gmail.com phone no:+91-89703-58107 -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130529/8fb6ca6d/attachment.html

[Pw_forum] "Raman activities" do not converge

_ > 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/20130529/6b4981c5/attachment.html

[Pw_forum] Convergence issues

On Tue, 2013-05-28 at 19:11 -0700, Yantao Wu wrote: > > ion_dynamics = "damp" try 'bfgs' > pot_extrapolation = "second_order", > wfc_extrapolation = "second_order" these are useless P. -- Paolo Giannozzi DCFA, Univ. Udine

[Pw_forum] The new GPU-version QE

Dear Chengyang Li, Use ph-gpu.x just like you'd use ph.x (you can find it in bin folder). I've been using it for some time and it works great. Best, Jelena Pesic On 28 May 2013 18:06, Chengyang Li wrote: > Dear all > > I want to use the GPU-version QE to calculate phonon frequency > ,does

[Pw_forum] Local pseudopotential

ot working in test), or add the core charge back into the PP file? Thanks in advance. Yuning Wu -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130529/f53b14c4/attachment.html