[Wien] geometry optimization with spin-orbit interaction

Dear All, I have a few questions about geometry optimization. Is it possible to do geometry optimization with spin-orbit interaction? If so how do I set it up? I tried the following: min_lapw -p -I -sp -i 160 -ec 0.0001 -cc 0.0001 -in1ef But it didn't work. I would like to do a geometry

[Wien] x symmetso issue

Dear All, I am running initso_lapw after initialization of the scf calculation. I got the following error when running x symmetso -up: Does anybody have encountered similar issues? Where could I look for errors for this problem? Thanks! Zhiyong forrtl: severe (153): allocatable array or

[Wien] core electron leaking issue

Dear All, I am trying to initialize the calculation with lstart WARNING: R0 for atom -4 Z= 83.00 too big With that I reduced the muffin tin radius for that atom but eventually I got the 0.010 Bi CORE electrons leak out of MT-sphere as well as the following error: R0 for atom

[Wien] absoption coefficients calculation

Deal All, I have a few questions about the calculation of absorption coefficients with spin-orbit interactions. With the converged spin-orbit calculations, I ran (1)x lapw2 -fermi -up (2)x optic -up; (3) x joint -up; (4) then copied case.jointup to case.joint; (5)x kram, all with

[Wien] xyz2struct input format

Dear All, I am trying to convert xyz files to wien.struct files using xyz2struct. I tried to read the manual but I am still not so sure about the input file format. Here is the xyz file I used but it seems like that the generated .struct file is wrong. This is supposed to be a hexagonal cell

[Wien] Overlapping spheres error

Dear All, I am running a calculation for Bi2Se3 and got the overlapping sphere error. By default, the StructGen set all the RMT to 2.09, for both Bi and Se. The RMT of Bi resulted in leaking core electrons of ca. 0.023 and I got a warning message. I then increased the RMT for Bi to 2.3 to get

[Wien] w2web, StructGen

Dear All, I am trying to use w2web to generate structures for Bi2Se3. I chose the space group R-3m and entered the three non-equivalent atoms. However, the generated structure seem to be incorrect as only one of the three equivalent positions of Atom 3 are generated. Even if I use and upload

[Wien] parallel wien2k

- From: Zhiyong Zhang zyzh...@stanford.edu To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Sent: Wednesday, February 24, 2010 5:16:23 PM GMT -08:00 US/Canada Pacific Subject: Re: [Wien] parallel wien2k Dear Laurence and All, Thank you very much for the information. It has been

[Wien] parallel wien2k

Dear Laurence and All, Thank you very much for the information. It has been very helpful in clarifying some of the issues. Based on your input, I was able to prepare the .machines in the correct format, I believe: .machines: # lapw0: nx59:2 nx58:2 1:nx59 1:nx59 1:nx58 1:nx58 granularity:1