[Pw_forum] Single Cell vs Super-Cell

Peter O Orondo wrote: > I am trying to calculate the chemical potential of H in a bunch of > metals. When I use a single cell, I get results that compare to > experiment. However, when I use a 2x2x2 super-cell, I expect to get a > more accurate result since the super-cell should model the physi

[Pw_forum] Bi - pseudopotential (fully relativistic)

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[Pw_forum] problems with converge of geometric optimization

This happens when the energy landscape become noisy compared with the expected energy decrease in the relaxation steps. This can happen when you are very close to the minimum. How large are your forces ? How tight is your force/energy threshold ? stefano Stephan Rix wrote: > I am trying to calcu

[Pw_forum] Occupations in CP

Dear all, I tried to perform CP-MD simulations moving electrons beyond the highest KS state. In theory, this can be done using occupations='from_input' and playing with the OCCUPATIONS card, using a number of bands larger than half of the number of electrons. Here is an example for isolated H2

[Pw_forum] Re [8] : US-PP of Au

te for Nanoscienec and Nanotechnology, SUT -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100915/97843a52/attachment.htm

[Pw_forum] problems with converge of geometric optimization

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[Pw_forum] Re [8] : US-PP of Au

reza shidpoor wrote: > the calculations never finished because of segmentation fault. upgrade your compiler to something that works P. -- Paolo Giannozzi, Democritos and University of Udine, Italy

[Pw_forum] vc-relax problem when calculate lattice parameters

ve some advises for the solution the case or elimination the Raman negative frequencies, any help is greatly appreciated. Thanks in advance Wang Di -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100915/6e1d0aa5/attachment-0001.htm

[Pw_forum] problems with converge of geometric optimization

Hi Stephan, If the only problem is bfgs, you can change ion_dynamics to damp. Regards -- Jia Chen Dept of Chemistry Princeton University Princeton, NJ 08544

[Pw_forum] vc-relax problem when calculate lattice parameters

e > Wang Di > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Regards, MOHNISH, - Mohnish Pandey Y6927262,5th Year dual degree student, Department of Chemical Engineering, IIT KANPUR, UP, INDIA +919235721300 - -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100915/02958e6c/attachment.htm

[Pw_forum] "segmentation fault" in new version of ubuntu

ent, Department of Chemical Engineering, IIT KANPUR, UP, INDIA +919235721300 - -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100915/1910c971/attachment.htm

[Pw_forum] input dist.x

On Sep 15, 2010, at 4:28 , ?lvaro Alves wrote: > Dear QE users! Can someone give me an input of the tool dist.x ? it is described in the header of pwtools/dist.f P. --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39