Re: [Wien] Understanding case.irrep(so) output

2016-04-22 Thread Wen Fong Goh
case.outputir(so) has the answer to my question. From: christopher_go...@hotmail.com To: wien@zeus.theochem.tuwien.ac.at Date: Fri, 22 Apr 2016 08:46:05 +0800 Subject: [Wien] Understanding case.irrep(so) output Hi, I want to calculate the band parity, so I executed x irrep -so, but I don't

[Wien] FW: Error in lapw1

2016-04-22 Thread Tarek Hammad
From: hammad_ta...@hotmail.com To: wien-boun...@zeus.theochem.tuwien.ac.at Subject: Error in lapw1 Date: Fri, 22 Apr 2016 23:58:14 + Dear all I am trying to perform spin polarized calculations for Er2Fe14Si3. I first of all get the structure file of the parent compound namely "

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

2016-04-22 Thread Dr. K. C. Bhamu
Dear Prof Laurence and Peter I reported the issue however job was completed without any error. So I think we can ignore this. regards Bhamu On Thu, Apr 21, 2016 at 4:11 PM, Laurence Marks wrote: > Peters response is to correct the integration. > > For the other see

Re: [Wien] Problem with parallel OPTIC

2016-04-22 Thread Maciej Polak
Thank you very much for all your responses. I did some more testing to provide more information. 1. I tried a new compilation (since dr Gavin had no problems with my calculation, I thought it might have been a compilation issue) but nothing changed. 2. Adding "x" to opticpara script shows

[Wien] ?????? Fe nano-crystal

2016-04-22 Thread ????????
I??m wondering that the results are related to the initial moments of all the Fe atoms which depends on your initial setting. Dexi Shao -- -- ??: "DibyaR Prakash"; : 2016??4??22??(??) 5:42 ??:

[Wien] Fe nano-crystal

2016-04-22 Thread DibyaR Prakash
Dear Wien2k users I have created a Fe nano-crystal from a supercell method 3x3x3 with 10 Angstrom Vacuum along x y and z-axis. The calculation of DOS shows an energy band gap in both the spin channel, a figure of totals DOS has been attached. The results of total magnetic moment (Bohr Magnetron)

Re: [Wien] Fe nano-crystal

2016-04-22 Thread Lyudmila Dobysheva
22.04.2016 13:12, DibyaR Prakash wrote: I have created a Fe nano-crystal from a supercell method 3x3x3 with 10 Angstrom Vacuum along x y and z-axis. The calculation of DOS shows an energy band gap in both the spin channel, a figure of totals DOS has been attached. ... I am not sure whether