Re: [Wien] Problem with parallel OPTIC

First one needs a detailed information which files are really generated in order to see where it stucks. ls -alsrt list the files with full information (empty or non-empty files, date+time of last write). Then you should do a ps -ef and see what is running in connection with optic (maybe a

Re: [Wien] Problem with parallel OPTIC

If you haven't already done so, I would suggest looking at the content in the files .timeop_1, .timeop_2, ... , and .timeop_X (e.g., while in the case directory: cat .timeop_*), because an error message might be logged in these files for a parallel optic calculation. On 4/21/2016 3:44 PM, Maci

[Wien] Understanding case.irrep(so) output

Hi, I want to calculate the band parity, so I executed x irrep -so, but I don't quite understand the output file irrepso. Have no luck searching the mailing list nor userguide. Here are some band indices at Gamma, what do the rest of the columns mean? 47 2 0.3027126 10

[Wien] ?????? lsda

Dear Professor Laurence Marks, Thanks for your kind reply. Mingcui -- -- ??: "Laurence Marks";; : 2016??4??22??(??) 6:57 ??: "A Mailing list for WIEN2k users"; : Re: [Wien] lsda In general, to do this calculation you need

Re: [Wien] lsda

In general, to do this calculation you need to find another code. If you are an expert in using Wien2k there is a method that might work, although I doubt that it will converge. You would need to do something like write a fortran (or C, or C++) routine that will average the density within the RMT

[Wien] lsda

Dear WIEN2K users, I want to force everything but only one atom d states to be non-spinpolarized. For example, there are two Fe atoms in a unit cell, and I want to keep only one Fe atom to be spinpolarized, while the other to be non-spinpolarized. Would anyone tell me how to carry out this cal

[Wien] Problem with parallel OPTIC

Dear WIEN2k Community, I want to calculate the joint density of states but I ran into some problems with parallel execution of x optic. I use only K-point parallelization and run the newest 14.2 version of WIEN2k. When I do sequential calculations, it all works fine. But for bigger cases, an

[Wien] Plasma frequency

Dear WIEN2K users, I am wondering if we can calculate plasma frequency by changing Fermi energy. For instance, the effect of Fermi level on plasma frequency. Thanks, Jifeng -- Jifeng Sun, Ph.D. Postdoctoral Research Fellow Department of Physics and Astronomy University of Missouri-Columbia Col

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

Peters response is to correct the integration. For the other see http://office.manualsonline.com/manuals/mfg/qlogic/ib605460100_d.html?p=101 and talk to your sysadmin. It is not a Wien2k issue. --- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody