[Wien] Print plane wave coefficients flom LAPW1 with -p option

Oleg Rubel orubel at lakeheadu.ca
Wed Jan 8 17:35:06 CET 2014


Hello Robert,

good to hear from you :)

> print option for lapw1 was never meant to work with mpi.
> Why would you want to print such huge Hamiltonians in ascii.

I need Fourier coefficients, which we use to unfold the band structure
of a supercell. So far we dealt with small cases and output1 was
manageable. Of course, it will be ideal to read the vector file. The
work on making python to read the vector file is in progress, but
moves slowly because of its binary format. In the meanwhile I wanted
to try out a large supercell, get into MPI and hit the error.

Best regards
Oleg


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