[Pw_forum] error in running band structure calculation in example01 under PW folder (QE version 5.0.2)

2014-03-12 Thread priya shrivastava
ombay, India -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140312/7703c43b/attachment.html

[Pw_forum] problems with GPU-accelerated Quantum ESPRESSO

2014-03-12 Thread Илья Афанасьев
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[Pw_forum] relax structure question

2014-03-12 Thread Layla Martin-Samos
___ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140312/c0f9b97a/attachment.html

[Pw_forum] Too many r-vectors?

2014-03-12 Thread pourya
professor Paolo Giannozzi and Dear L.Harper-san Hi, I appreciate for professor Paolo Giannozzi answer and Dear L.Harper-san for your question. I have same problem when I wanted to calculated twisted bilayer graphene there is 76 atoms is one unit cell. I just would like to know that after

[Pw_forum] relax structure question

2014-03-12 Thread yelena
Is ATOMIC_POSITIONS {crystal} -0.54104 -0.54104 0.002714087 0.6 -0.54104 0.002714087 0.87437 0.87437 0.002714087 0.6 0.87437 0.002714087 -0.54104 0.6 0.002714087 0.87437 0.6

[Pw_forum] Fwd: Holmiun pseudopotential

2014-03-12 Thread Arles V. Gil Rebaza
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[Pw_forum] relax structure question

2014-03-12 Thread yelena
Hello everyone! I have kind a silly question but I can't figure it out. So I apologize in advance, if I'm asking stupid things. I have structure I want to relax and then do electron-phonon calculation. But after relaxation I get negative coordinates and that (I think cause) some really small

[Pw_forum] Holmiun pseudopotential

2014-03-12 Thread Arles V. Gil Rebaza
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[Pw_forum] GaAs bandstructure tutorial?

2014-03-12 Thread "Masakatsu ITO(伊藤)"
dentiality and to advise the > sender immediately of any error in transmission." > > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- next part -

[Pw_forum] Error during vc-relax, Error in routine stres_hub (1)

2014-03-12 Thread Paolo Giannozzi
Quick and dirty fix: comment out the line call errore('stres_hub',' non-symmetric stress contribution',1) in PW/src/stres_hub.f90, recompile, check what happens. The printout shows a rather small nonsymmetric component of the stress tensor (it might be due to incomplete scf convergence, butn

[Pw_forum] error in running band structure calculation in example01 under PW folder (QE version 5.0.2)

2014-03-12 Thread priya shrivastava
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