[Pw_forum] wavefunction coefficients
Karoly Nemeth
nemeth at anl.gov
Thu Jan 22 04:10:57 CET 2009
Hi,
I would like to obtain the wavefunction coefficients u(i,k,G), where "i"
is the band-index, "k" is the k-space vector used in the discretization of
the Brillouin-zone in a PW calculation and "G" is the plane-wave basis
function's wave-vector (assuming a complex form as exp[i(k+G)r] ).
Is there any utility program that is independent from the rest of PWSCF
and would provide some sort of tabulation on u(i,k,G) as a function
of i,k and G , for a parallel calculation? Perhaps a quick quide to the
format of this information in the *.wfc* files written by a parallel run?
I would appreciate any hint that could save me some time from going
through the source code for this info.
Thanks a lot in advance:
Karoly
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