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
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,
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
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
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
5 matches
Mail list logo