[Wien] (no subject)

2016-06-23 Thread Karima Karim
Dear all user of wien2k ,I have a question concering the :  transformed  the compose metal to semiconductor a cause the spin -orbit coupling  it is correct and possible.            thankyou very mutch ___ Wien mailing list

Re: [Wien] (no subject)

2016-06-23 Thread Peter Blaha
You cannot do so calculations in xcrysden. For the FS you use ONLY the last step in xcrysden, everything else you do previously by hand. On 06/23/2016 09:47 AM, Jyoti Krishna wrote: Dear Prof. Blaha, I have calculated Fermi surface by copying case.outputso file to case.output1up . However,

Re: [Wien] (no subject)

2016-06-23 Thread Jyoti Krishna
Dear Prof. Blaha, I have calculated Fermi surface by copying case.outputso file to case.output1up . However, I see a part of Fermi surface at Gamma point which shouldn't be there as per bandstructure. When I generate a dense k-mesh through Xcrysden, I see that it adds inversion symmetry. Should I

Re: [Wien] Reg: Calculation of McMillan-Hopfield parameter

2016-06-23 Thread Peter Blaha
wien2k has no module to calculate directly the electron-phonon matrix elements and average them over the FS. You have to use the RMTA. And also for the RMTA there is no "package", you need to know how you calculate it based on some output of wien2k. But since I do not remember what exactly is

Re: [Wien] (no subject)

2016-06-23 Thread Peter Blaha
What errors ??? I just tried it and it works. For spin-pol. case You may have to copy case.outputso to case.output1up On 06/22/2016 07:23 PM, Jyoti Krishna wrote: Hello Prof. Blaha , Could you please suggest me that in Wien2k, how can I get Fermi surface plot in Xcrysden by taking