[Wannier] UNK files
a.mostofi at imperial.ac.uk
Sun Oct 30 11:08:14 CET 2016
I am guessing, but one reason could be that the pw2wannier90 calculation did not run to completion, either because your calculation ran out of time or disk space. You will know whether it completed by looking at the pw2wan output file, which should end with a statement along the lines of “*** Stop pp”. One way to save on disk space is to set reduce_unk = true in the pw2wan input file. This writes the wave functions (UNK files) on an 2x coarser grid in each dimension, resulting in an 8x saving on file size.
Arash Mostofi — www.mostofigroup.org<http://www.mostofigroup.org>
Director, Thomas Young Centre @Imperial
Imperial College London
On 29 Oct 2016, at 20:23, Riemann Derakhshan <riemann.derakhshan at gmail.com<mailto:riemann.derakhshan at gmail.com>> wrote:
Dear Wannier90 Developers and Users,
I've modified the example10 of wannnier90 package for silicene to plot Wannier functions. Calculation finished completely and I could plot Wannier functions with VESTA.
Again when I've modified it to put silicene on the substrate (Increasing the number of atoms) from 400 K-pint in seedname.win file only 49 UNK created.
Would You do a favor by providing me with detailed guidance to fix it? It would be a great help and I'll appreciate it.
PhD. student of Physics
Physics Department of Damghan University
Tel : +98 938 903 6759<tel:%2B98%20938%20903%206759>
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