[Wien] Anomalous behavior

2016-04-20 Thread sikander Azam
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

[Wien] Problem with energy band gap

2016-04-20 Thread 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. cordially -- Adil ES-SMAIRI

Re: [Wien] Problem with energy band gap

2016-04-20 Thread Peter Blaha
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.

[Wien] Received 1 out-of-context eager message(s)

2016-04-20 Thread Dr. K. C. Bhamu
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)

Re: [Wien] Received 1 out-of-context eager message(s)

2016-04-20 Thread Peter Blaha
Change in case.in2(c) TETRA to TEMP 0.00x (x=2-6) On 04/21/2016 07:12 AM, Dr. K. C. Bhamu wrote: 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