[Pw_forum] uniform k-point grid with option 'automatic'??

Ludwig, Stephan stephan.ludwig at pi1.physik.uni-stuttgart.de
Fri Apr 24 17:25:13 CEST 2015

-----Original message-----
From: Ludwig, Stephan <stephan.ludwig at pi1.physik.uni-stuttgart.de>
Sent: Friday 17th April 2015 14:52
To: pw_forum at pwscf.org
Subject: uniform k-point grid with option 'automatic'??



I have a question concerning the option 'automatic' for k_point card:

In order to use the epsilon.x postprocessing tool I need a uniform k-point grid. In the manual for epsilon.x (http://web.mit.edu/espresso_v5.0.1/i386_linux26/espresso-5.0.1/PP/Doc/eps_man.pdf)

it is said that the option automatic is not suitable:

Epsilon.x doesn’t support the reduction of the k-points grid into the unreducible Brillouin zone, so the previous PW runs must be performed with a uniform k-points grid and all k-points weights

 must be equal to each other, i.e. in the k-points card the k-points coordinates must be given manually in crystal or alat or bohr , but not with the automatic option.

On the other hand I read in the pw_user_guide (http://www.quantum-espresso.org/wp-content/uploads/Doc/pw_user_guide.pdf)  that in order to obtain a uniform k-point grid I shall use the option automatic:

 In the latter case, you should specify a uniform grid of points. For DOS calculations you should chooseoccupations='tetrahedra' together with an automatically generated uniform k-point grid (card KPOINTS with option \automatic").

So what is the truth?

Thanks and regards

Stephan Ludwig


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