[Wien] Error coming from .timeso_X

2016-06-29 Thread Maciej Polak
Dear WIEN2k Developers and Users, I have trouble with running run_lapw with the "so" switch in parallel. What I get is an error: Missing }. > stop error I narrowed down the origin of this error to be located in .timeso_X files (.timeso_1). From a brief look at the lapwsopara_lapw

[Wien] Problems with velocity calculations

2016-06-29 Thread Gregory Sergeev
Dear all, the purpose of my calculations is to get dE/dk of charge carriers for specific band number in point (x,y,z). For this after common wien calculations I use two methods (I do calculations for Bi2Te3 in symmetric point (x,x,x)): 1. I create klist file with points with coordinates:

Re: [Wien] wien2wannier

2016-06-29 Thread Elias Assmann
Dear Subhasis, Sorry for the delayed reply. On 06/20/2016 11:51 AM, Subhasis Samanta wrote: > I want to plot the wannier f orbitals for Yb doped inverse > spinel ferrite. I have performed the spin polarized calculation. Can you > please give some suggestions how to choose the origin

Re: [Wien] Error in wien2wannier for spin orbit coupling case

2016-06-29 Thread Elias Assmann
Dear Niraj Aryal, Sorry for the delayed reply. I will give my two Euro cents on your report below. If you have solved the problem in the meantime, please tell us what it was. On 06/15/2016 06:37 AM, Niraj Aryal wrote: > The crystal I am working is Zr2Te2P which has rhombohedral lattice >

Re: [Wien] (no subject)

2016-06-29 Thread Peter Blaha
Read the UG, where it is described in detail how one should proceed. Am 29.06.2016 um 16:13 schrieb Jing Qun: Hi, Can anyone tell me how to perform the local mBJ? In $WIENROOT/SRC_lapw0/vxclm2.f, it said: ! potential option 30: "local" modified Becke-Johnson for the exchange potential and !

Re: [Wien] Error coming from .timeso_X

2016-06-29 Thread Lyudmila Dobysheva
29.06.2016 12:11, Maciej Polak wrote: I have trouble with running run_lapw with the "so" switch in parallel. I narrowed down the origin of this error to be located in .timeso_X files (.timeso_1). info in pzheevx16 5 2 1 {1,0}: On entry to PZUNMTR parameter number

Re: [Wien] Error coming from .timeso_X

2016-06-29 Thread Maciej Polak
Dear Lyudmila, Thank you for the reply. I agree that this looks like LAPACK related stuff. I'm curious though, how does it get there? My case.inso and case.struct are fine I hope (case.struct is an effect of geometry optimization, and it looks fine in xcrysden and the forces are small). See

[Wien] (no subject)

2016-06-29 Thread Krishnaveni. S
*Hi wien2k users * *I have been working on a full Heusler alloy Ru2TiSi. Number of valence electrons are 24 and magnetic moment is zero. So, I performed a calculation without spin polarization. I observed that there was a very small DoS (0.33 /Ry)crossing at fermi level,they were due to d