[Wien] k-point parallelization in WIEN2K_09.1

I do NOT believe that k-point parallel with an older WIEN2k was possible (unless you set it up with rsh instead of ssh and defined a .rhosts file). Anyway, k-parallel does not use mpi at all and you have to read the requirements specified in the UG. Kakhaber Jandieri schrieb: Dear Prof. Blaha,

[Wien] orbital moment and LDA+U

Now I want to calculate the orbital moment of Fe atom and I have some problems: Yes, you need to include SO to get the orbital moment. 1 Should I do the calculation with SOC if I want to calculate the orbital moment? Or just set the RINDEX=1LSINDEX=3 in the case.indm and add -dm in the

[Wien] a parallel error of lapw0 with MBJLDA potential (updated)

1. I do not fully understand what you mean that It is probably completely uncritical for the gap, After the temporary fixed in brj.f, can the code deal with correctly the system which have very heavy elements? and their bandgaps are reasonable? Yes. 2. We doubt that there are still

[Wien] silicon structure

Thanks for the answer. Still, I don't understand why WIEN2k is giving me a structure with this many atoms. I'm listing the Strucgen atoms when I save it. It adds 10 more atoms. The fractional coordinates look ok, but when I look at the structure using Xcrysden, it does not look right. I can

[Wien] silicon structure

why are you giving two atoms for the basis of Si ? Set up 2 (see Peters remark) of spacegroup 229 should have only one on Wyckoff position 8a. did you recognize something from youre RMT sizes ? I usually use this example for my students to check if they know about crystal structures and to

[Wien] silicon structure

Hi there, You mean Wyckoff position 8a as (0, 0, 0) right? I tried that before, but the structure I see using Xcrysden was even more wrong. If I do that, the file looks like Space group 227_Fd-3m a = 5.43 b = 5.43 c = 5.43 90 90 90 Atom 1 Si z = 14 RMT 1.8 pos 1 x = 0.0 0.0 0.0

[Wien] silicon structure

No, you are wrong you create only 4 positions (see below) but what is the meaning of 8 in the Wyckoff position ? go to http://www.cryst.ehu.es/ and check it. Ciao Gerhard Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes

[Wien] Problem After Userconfig

This looks suspiciously as if you entered the q for quit after choosing l for the Perl Path option - so that the user configuration script recorded q as the name of your perl interpreter. Please run siteconfig_lapw again and check what is stored under the L menu. -- Dr. Martin Kroeker

[Wien] New exchange-correlation potential

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[Wien] amorphous material EDOS calculation

Hi there, Would Wien2k be able to calculate EDOS of an amorphous material ? I'm thinking of generating a amorphous cluster using MD then input the coordinates using space group P. Has anyone try something similar? Thanks for the help. Jedo -- Jedo Kim, Ph.D