Dear All
I am getting some unique results, in NiO when I doped Eu with less than 30
K-points the optical properties shows semiconductor natur while the
electronic structure giving me metallic nature. But when I increase the
K-points i.e. increase it from 30 to 1000 or more then I totally get the
Dear, Dr Blaha CuO is supposed to a semiconductor which have a direct band
gap but,when I do the calcul with GGA+U and MBJ the calcul show that CuO
is a metallic element.how to solve this problem.
cordially
--
Adil ES-SMAIRI
You need a proper antiferromagnetic structure.
Am 20.04.2016 um 16:03 schrieb ADIL ES-SMAIRI:
Dear, Dr Blaha CuO is supposed to a semiconductor which have a direct
band gap but,when I do the calcul with GGA+U and MBJ the calcul show
that CuO is a metallic element.how to solve this problem.
Dear Prof. Peter and other HPC experts
Please give you input on the following warnings occurred in job.err file
compute-11-22:5.0.Received 1 out-of-context eager message(s) from stray
process PID=27885 running on host 172.16.4.183 (LID 0x4a, ptype=0x1,
subop=0x22, elapsed=0.029s) (err=49)
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