Re: [Wien] Problem with parallel OPTIC

2016-04-21 Thread Peter Blaha
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

[Wien] Plasma frequency

2016-04-21 Thread Sun, Jifeng
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

Re: [Wien] lsda

2016-04-21 Thread Laurence Marks
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

2016-04-21 Thread ding
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

[Wien] ?????? lsda

2016-04-21 Thread ding
Dear Professor Laurence Marks, Thanks for your kind reply. Mingcui -- -- ??: "Laurence Marks";; : 2016??4??22??(??) 6:57 ??: "A Mailing list for WIEN2k users"; :

[Wien] Problem with parallel OPTIC

2016-04-21 Thread Maciej Polak
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,

Re: [Wien] Problem with parallel OPTIC

2016-04-21 Thread Gavin Abo
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,

[Wien] Understanding case.irrep(so) output

2016-04-21 Thread Wen Fong Goh
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 1

Re: [Wien] scf2forces

2016-04-21 Thread Bichler Magdalena
First of all Von meinem iPhone gesendet Am 21.04.2016 um 08:10 schrieb Rajneesh Chaurasiya >: Dear Gavin, I have successfully installed the phonopy 1.10.0 and run the example. but when i compute phonon part of our new material then it

Re: [Wien] scf2forces

2016-04-21 Thread Bichler Magdalena
First of all you must create structS files with phonopy and calculate the forces in these files with WIEN2k, which are in the case.scf files Von meinem iPhone gesendet Am 21.04.2016 um 08:10 schrieb Rajneesh Chaurasiya >: Dear Gavin, I have

Re: [Wien] scf2forces

2016-04-21 Thread Rajneesh Chaurasiya
Dear Gavin, I have successfully installed the phonopy 1.10.0 and run the example. but when i compute phonon part of our new material then it required case-001.scf case-002.scf to generate the FORCE_SETS file. So please suggest me how i generate the case-001.scf case-002.scf file Thank you On

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

2016-04-21 Thread Laurence Marks
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