[Pw_forum] Fermi Energy Caculation

Please see items 11.7.0.8, 11.7.0.9 and 11.7.0.11 of the user guide: http://www.quantum-espresso.org/user_guide/ node60.html#SECTION000127080 P. --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, f

[Pw_forum] ibrav=12

On Feb 19, 2011, at 15:55 , Carlo Nervi wrote: > I've been confused by the convenction used in quantum espresso. the conventions used in QE for lattices are explained in detail in the documentation. They may not be the smartest or the "more standard" choice, though (not sure what is considered "

[Pw_forum] ZnO(1010) surface BandGap

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[Pw_forum] Fermi Energy Caculation

each other you need to know the value of fermi energy relative to vaccum. Best wishes meysam -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110219/574535da/attachment.htm

[Pw_forum] ibrav=12

Dear Paul, commenting your note, and as a chemist, I've been confused by the convenction used in quantum espresso. I'm using a, b, c, alpha, beta and gamma, but not always I've been able to directly translate the content of cif files into QE input... Here is an example about monoclinic input: http:

[Pw_forum] classical potential MD simulation

It may be possible to make QM/MM with QE and some empirical MD package. Some years ago a sort of plugin was build for DLPOLY/Siesta: J. Torras et al., PUPIL: a systematic approach to software integration in multi-scale simulations Comp. Phys. Commun. 177, 265 (2007). Maybe, with a limited amount

[Pw_forum] Fermi Energy Caculation

Dear Pazoki, You can calculate work function for certain surfaces in pp. Best Wishes Jia On Sat, Feb 19, 2011 at 8:04 AM, meysam pazoki wrote: > > > -- Forwarded message -- > From: meysam pazoki > Date: Sat, Feb 19, 2011 at 4:33 PM > Subject: Re: Fermi Energy Caculation > To: p

[Pw_forum] classical potential MD simulation

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[Pw_forum] classical potential MD simulation

Dear sakthi kumaran, It's not possible to perform classical molecular dynamics in Quantum Espresso now. QE can do ab-initio molecular dynamics: Car-Parrinello Molecular Dynamics and Born-Oppenheimer Molecular Dynamics. PS. Next time please take a few seconds to sign your post with your affiliat