[Pw_forum] problem on phonon

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[Pw_forum] problem on phonon

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[Pw_forum] How to obtain the binding energy ( in the unit of eV/Zn-O pair ) for Wurtsite ZnO?

On 05/28/2011 02:44 AM, mohnish pandey wrote: > Dear Hongsheng, > All the four bonds in ZnO wurtzite are equivalent. But the four bonds have different bond lengths: the bond length parallel to c axis is different from that of the other two bonds. Why can you say are equivalent? > So to

[Pw_forum] problem on phonon

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[Pw_forum] problem on phonon

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[Pw_forum] problem on phonon

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[Pw_forum] HSE

Hi Leonardo, It is HSE06. I'm not sure where you got the value 0.15 bohr^-1 for HSE06. You can see in Krukau et al., JCP 125, 224106 (2006), that they say to use 0.11 bohr^-1 (or 0.15/sqrt(2)). (Also compare, in VASP they use 0.2 Angstrom^-1.) The same value is used for both PBE and HF

[Pw_forum] Insufficient q-points be calculated by phonon calculation

> > -- == Seyed Mojtaba Rezaei Sani Computational Condensed Matter Research Lab Physics Department, Isfahan University of Technology 84156-83111 Isfahan, Iran Tel Lab: +98 311 391 3731 s.rezaeisani at ph.iut.ac.ir =

[Pw_forum] The difference between binding energy and cohesive energy.

Hi all, Does the binding energy and cohesive energy mean the same thing or not? From here: http://www.physicsforums.com/showthread.php?t=300117 I find the following explains: Binding energy - the energy gained from chemical binding, usually measured against the element in its 'pure' form,

[Pw_forum] How to obtain the binding energy ( in the unit of eV/Zn-O pair ) for Wurtsite ZnO?

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[Pw_forum] NEB error: unexpected dimension in ngg

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[Pw_forum] energy/force/stress obtained from scf versus vc-relax

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[Pw_forum] Electro-optical coefficients

On May 27, 2011, at 20:48 , Antonio wrote: > Somebody knows how to calculate the electro-optical coefficients (i.e. > beta) by the phonon code for the Raman calculation within PWSCF? elop=.true. (see example15) P. --- Paolo Giannozzi, Dept of Chemistry, Univ. Udine, via delle Scienze 208,

[Pw_forum] Invitation to connect on LinkedIn

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[Pw_forum] HSE

Hi, I would like to know exactly which "version" of HSE is implemented on Quantum-ESPRESSO. In the original HSE work a value for the screening parameter w is used, but on an errata another value is given. In recent publications they are usually called HSE03 (which uses w_{HF}=0.15/sqrt(2) and