pwscf users,
I'm usinge QE 4.0. I've done scf (pw.x) calculations at on a molecule (25 bohr
cube, gamma point only) where I have defined the occupations, i.e. occupations
= 'from_input'. I would like to visualize the molecular orbitals. My input file
for pp.x is as follows:
&INPUTPP
prefix = 'filename',
outdir = '.',
plot_num = 7,
kband = 1,
/
&PLOT
iflag = 3,
output_format = 3,
/
However I get the following error:
Program POST-PROC v.4.0 starts ...
Today is 24Oct2008 at 18:52:21
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from postproc : error # 1
Post-processing with constrained magnetization is not available yet
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
Is there a workaround for this?
Thanks
Todd Beaudet
