cut3d on WFK files with option "2" (Wannier-type)

elena.mol · Post by **elena.mol** » Fri Apr 01, 2011 2:17 pm

Hello all,
I found a problem when running cut3d on WFK files, with the option “2” (construct Wannier-type Localized Orbitals). I tried with different WFK files, both “big” (several Gb) and “small” (few Mb) ones, on different machines and with different abinit versions (6.0.4, 6.2.2 and 6.4.1). In all these cases, after I give the option “2”, cut3d hangs on “forever” without writing anything, and the process disappears from the list of active processes.

In each of these cases, cut3d works correctly with the option “0” (analyze one wavefunction), indicating that the input WFK files are not corrupted.

Does anyone have suggestions about it?
Many thanks in advance

Elena Molteni
Department of Physics
University of Milan
via Celoria, 16
20133, Milan, Italy

mverstra · Post by **mverstra** » Fri Apr 22, 2011 2:03 pm

For the moment the most efficient and normal route to make MLWF is directly inside abinit using Wannier90 - see the tutorial and the important inputs:
prtwant

http://www.abinit.org/documentation/hel ... arw90.html

Matthieu

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cut3d on WFK files with option "2" (Wannier-type)

cut3d on WFK files with option "2" (Wannier-type)

Re: cut3d on WFK files with option "2" (Wannier-type)