[Wien] Error in LAPWdm

mitra narimani m.narimani84 at gmail.com
Tue Mar 22 21:58:52 CET 2016


Hi dear all,
I have a problem about my case in GGA+U calculations. My case is
Np0.03Sc0.97PdBi and I made a supercell for this case.These calculations is
in presence of spin-orbit interaction. I had an Error in lapwdm in first
sycle of my calculations. I referenced to this link in mailinglist : "
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12584.html"
to solve my problem but when I run spin-orbit interaction and I answer to
these questions:
Do you have a spinpolarize case?(y/N) yes
Do you want to use the new struct for SO calulations?(y/N) yes
according to above link, I have an Error in second sycle of my calulations:
Error in LAPW1
'SELECT' - no energy limits found for atom 1 L=0
'SELECT'  - E-bottom  -200.0000   E-top  -4.76080
please help and guide me about this problem.
Thank you very much
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