[Pw_forum] projector for local channel in ultrasoft pseudopotential
asubedi
asubedi at gmail.com
Wed Mar 31 01:27:06 CEST 2010
Dear all,
I am a complete newbie trying to create an ultrasoft pseudopotential
for bismuth. I would like to use l=1 for the local part and I also
want projectors for it. So I have (excluding other valence electrons)
6P 2 1 2.00 0.00 3.10 3.20 0.5
6P 2 1 0.00 -0.50 3.10 3.20 0.5
6P 2 1 1.00 0.00 3.10 3.20 1.5
6P 2 1 0.00 -0.50 3.10 3.20 1.5
However, the code gives an error:
from ld1_readin : error # 1
only one local channel
Am I right in concluding that ld1.x cannot make ultasoft
pseudopotential for the local channel? I checked the formula for
decomposition of pseudopotential to local plus nonlocal part. For the
nonlocal part, summation is over l=0 to lmax and does not exclude
l_local.
Thanks,
Alaska
UTK and ORNL
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