[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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