[QE-users] error regrading valence+core charge density plot

SOUMYAKANTA PANDA sp57 at iitbbs.ac.in
Wed Dec 16 07:49:21 CET 2020


Hi users,
As i am trying to get valence+core charge density plot  am getting error as
: Error in routine punch plot(3): spin component not allowed.
here is the input file
&inputpp
prefix = 'Bfo_f'
outdir = './out6/'
filplot = 'Bfo_allelec',
plot_num = 17,
/
&plot
nfile = 1
iflag = 3
output_format = 6
file_output = 'Bfo_allelec.cube'
/
Kindly suggest me to get rid of it.
Best Regards,
Soumyakanta Panda
Research Scholar
Nano Magnetism and Magnetic Materials Laboratory
IIT Bhubaneswar

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