Re: [Wien] fold2Bloch installation problem.

I'll be waiting for Dr. Polak's code. Regards Sanjeev Dr. Sanjeev Kumar Srivastava Associate Professor Department of Physics Indian Institute of Technology Kharagpur Kharagpur 721302 India Ph.: 0091-3222-283854 (Office)

Re: [Wien] fold2Bloch installation problem.

Hi Can I still get help with the ubs_dots.m execution problem I mentioned earlier so that I can at least run the tutorials on fold2Bloch? The contents of the .m file I have got are appended below as suggested earlier. Best regards Sanjeev

[Wien] need your help

Dear All During initialization I got the following problem, please help me in fixing the following error WARNING:0.383 Mo CORE electrons leak out of MT-sphere :WARNING: touch .lcore and run scf-cycle with core density superposition :WARNING: Or: rerun lstart with lower E-core separation

[Wien] Integral of DOS

Dear WIEN2k users, I would like to ask a question about the DOS calculations with WEIN2k. I calculated the DOS of TiC following the user guide and ascertained that the behavior of DOS corresponded with that in the user guide. Also, I tried to check wether or not the integral of DOS is

Re: [Wien] need your help

Sending the struct file alone might not help, because how should we know "what you want to do" ? You have to describe your problem, say where you got the "input" to your struct file and then attach it to the mail. PS: Make sure to send everything only as text, no html, as there is a size

Re: [Wien] need your help

Dear Sir Peter Blaha Sir could you help me in this regards, should I send you the struct file to correct it. Regards Sikander On Wed, May 18, 2016 at 3:09 AM, Peter Blaha wrote: > Your sphere radii are much too small (RMT of Mo ??). > > This comes because your

Re: [Wien] need your help

Your sphere radii are much too small (RMT of Mo ??). This comes because your structure is wrong: Bohr/angstroem; wrong positions, coordinates in wrong setting, ... On 05/18/2016 10:17 AM, sikander Azam wrote: Dear All During initialization I got the following problem, please help me in

Re: [Wien] Integral of DOS

Hi, The DOS does not include the core electrons. 28 electrons minus 12 core electrons = 16 F. Tran On Wednesday 2016-05-18 15:46, Toshiyuki Fukumoto wrote: Date: Wed, 18 May 2016 15:46:54 From: Toshiyuki Fukumoto Reply-To: A Mailing list for WIEN2k

[Wien] x nn failed

Dear usersI have just finish installation of wien2k code, but when I start with x nn it writes x nn failed. Please can someone help me. Thanks for your help Envoyé depuis Yahoo Mail pour Android___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

[Wien] Reg: Difference in the total energy with and without including spin-orbit coupling

Dear WIEN2k, I am working on six cubic metallic systems. I did total energy calculations with including spin-orbit coupling and without including spin-orbit coupling. The energy difference between these two type of calculations is 0.70188367 Ry, 0.83293372 Ry, 0.96565226 Ry, 0.8189581 Ry,

Re: [Wien] Integral of DOS

Dear WIEN2k users, Thank you very much for your kind answer, Dr. Tran. Now, please let me ask some other questions. In the non-spin polarized case, I also calculated DOS of Ca3SnO with the spin-orbit interaction. Then, I got the "case.outputt" file with following statements, NUMBER OF