Hello Prof. Blaha ,
Could you please suggest me that in Wien2k, how can I get Fermi
surface plot in Xcrysden by taking spin-orbit (SO) and ORB into
As read from the previous archives, I had done Fermi surface plot for
GGA+U+SO by first doing cp case.outputso case.output1 .
The intralayer lattice constant was kept fixed at about
a=2.503 Angstrom (it would not really make sense to fix the volume
for such a plot). The interlayer distance corresponds to half of the
lattice constant c. I attached the struct file of hBN that I used.
On Tuesday 2016-06-21
It will not matter too much, but in principle for metals and half-metals
101 is more "save", because with the Blöchl-correction "negative
occupation numbers" could occur, leading to a "negative eps-2".
On 06/22/2016 12:34 PM, emami seyyed amir abbas wrote:
I am trying to obtain
I am trying to obtain optical properties of a half-metal compound. As i know
for metallic systems we should put tetra/with value=101. But in half-metal
systems one spin channel has metallic behavior and other has insulator or
semiconductor behavior. Accordingly, which value
No, it is not "printed".
But all the required quantities can be derived from a band structure
calculation and the rigid-muffin-tin approx.
On 06/22/2016 05:53 AM, Peram sreenivasa reddy wrote:
Is it possible to calculate McMillan-Hopfield parameter directly with
Dear Blaha sir,
Thank you very much for your replay.
Here the problem comes in the calculation of , square of the
electron-phonon matrix averaged over the Fermi surface. Here my questions
1. To get alone value do we need to use the rigid muffin-tin
SIGSEGV errors can be not easy to solve, because they can have many
However, maybe the cause is the same as a similar
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