[Pw_forum] graphite cell optimization failed

Deal All, I didn't try QE4.3a yet, but I am wondering what is the theory basis for the first-principle vdW-DFT by 'vdW-DF' in QE 4.3a. Any improvement compared with semiempirical vdW scheme? In additional, is it applicable for all elements? Cheers, Chenghua

[Pw_forum] graphite cell optimization failed

On 3/23/11 11:51 PM, Chenghua Sun wrote: > Deal All, > > I didn't try QE4.3a yet, but I am wondering what is the theory basis for the > first-principle vdW-DFT by 'vdW-DF' in QE 4.3a. See "physical review" papers from Dion/Thonhauser/Langreth/Langreth Any improvement compared with semiempirical

[Pw_forum] graphite cell optimization failed

Dear Nicola, Thanks for your reply. I installed the QE4.3a and run a test with input_dft = 'vdW-DF', but I got the error message below: %% from read_kernel_table : error # 1 No \"vdW_kernel_table\" fi

[Pw_forum] mistake

.000 1.000 0.33663398 0.32663399 0.000 1.000 0.33496702 0.32996699 0.000 1.000 0.3332 0.3332 0.000 1.000 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110324/97c49b9a/attachment-0001.htm

[Pw_forum] graphite cell optimization failed

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[Pw_forum] graphite cell optimization failed

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[Pw_forum] mistake

In data 24 marzo 2011 alle ore 04:02:51, ??? ha scritto: > calculation = 'nscf' , > restart_mode = 'from_scratch' , Dear ???, you cannot do a nscf (NON-self-consistent field) calculation from scratch! You always have to start with an scf calculation, than you can do an nscf analys

[Pw_forum] graphite cell optimization failed

On Mar 24, 2011, at 18:45 , Eric Germaneau wrote: > I'm currently trying to do the same thing with the vdW-DF > method implemented in QE 4.3a but the program crash with the error: > > from ggen : error # 45126 > too many g-vectors very strange, since this error is in a part of the

[Pw_forum] calculate third-order derivative of energy by D3

Chemistry University of Vienna Email: mxchen.2011 at gmail.com -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110324/12a348b4/attachment.htm

[Pw_forum] core radius of pseudopotential for which matches real wave function

not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20110324/43f09b52/attachment-0001.obj -- next part -- --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-5582

[Pw_forum] Help for Calculating Organic Crystal Band Structure

On Mar 23, 2011, at 13:04 , ANUP THOMAS wrote: > I, Anup Thomas, a novice in this field of solid state structure > simulation. novices should first of all read some literature introducing to the subject. > I would like to perform band structure calculations for some > organic crystals.

[Pw_forum] Problem about lattice Relaxation calculation Tengfei Cao

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[Pw_forum] graphite cell optimization failed

Physique des Interactions Ioniques et Moleculaires CNRS / Universite de Provence Campus Saint Jerome Service 242 Avenue de l'Escadrille Normandie-Niemen 13397 Marseille Cedex 20 - France Tel : +33 (0) 4 91 28 85 76 Mobile:+33 681 84 80 66 Fax : +33 491.28.89.05 email: Alain.Allouche at univ-provence.fr -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110324/237a8f05/attachment.htm

[Pw_forum] graphite cell optimization failed

Universite de Provence > Campus Saint Jerome Service 242 > Avenue de l'Escadrille Normandie-Niemen > 13397 Marseille Cedex 20 - France > Tel : +33 (0) 4 91 28 85 76 > Mobile:+33 681 84 80 66 > Fax : +33 491.28.89.05 > email: Alain.Allouche at univ-provence.fr > <mailto:Alain.Allouche at univ-provence.fr> > > > > > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- /Be the change you wish to see in the world / --- Mahatma Gandhi --- Dr. ?ric Germaneau <mailto:germaneau at gucas.ac.cn> College of Physical Sciences Graduate University of Chinese Academy of Sciences Yuquan Road 19A Beijing 100049 China /Please consider the environment before printing this email. Consid?rez svp l'environnement avant d'imprimer cet email. / -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110324/ab9d0a31/attachment-0001.htm

[Pw_forum] spin-orbit coupling

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[Pw_forum] Born effective charges in spin polarized systems

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[Pw_forum] Born effective charges in spin polarized systems

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