Spin-orbit coupling for FCC and Zinc Blende
Posted: Mon Apr 15, 2013 11:40 am
Hi everyone,
I am using ABINIT 6.2.3, and I am trying to introduce the spin-orbit coupling to my CdTe (zinc blende) structure, but I run into some troubles when performing this calculation for structures other than the standard BCC structure.
Firstly I am trying to actually perform the spin-orbit coupling calculations, as was done in tutorial "Spin 5". I have been using the files tspin_x.files and tspin_5.in , where the first has been modified to include the pseudopotentials 48cd.hghsc and 52te.hgh from the ABINIT homepage. The second has been modified only by changing the following inputs:
acell 3*15.00 -> 3*12.25
natom 1 -> 2
ntypat 1 -> 2
typat 1 -> 1 2
znucl 73 -> 48 52
rprim 0.5 0.5 -0.5 -0.5 0.5 0.5 0.5 -0.5 0.5 -> 0.5 0.5 0.0 0.5 0.0 0.5 0.0 0.5 0.5
xred 0.0 0.0 0.0 -> 0.0 0.0 0.0 0.25 0.25 0.25
Else the file is exactly as the standard tspin_5.in
I really hope someone can help me.
Kind regards
Bjørnar Karlsen
I am using ABINIT 6.2.3, and I am trying to introduce the spin-orbit coupling to my CdTe (zinc blende) structure, but I run into some troubles when performing this calculation for structures other than the standard BCC structure.
Firstly I am trying to actually perform the spin-orbit coupling calculations, as was done in tutorial "Spin 5". I have been using the files tspin_x.files and tspin_5.in , where the first has been modified to include the pseudopotentials 48cd.hghsc and 52te.hgh from the ABINIT homepage. The second has been modified only by changing the following inputs:
acell 3*15.00 -> 3*12.25
natom 1 -> 2
ntypat 1 -> 2
typat 1 -> 1 2
znucl 73 -> 48 52
rprim 0.5 0.5 -0.5 -0.5 0.5 0.5 0.5 -0.5 0.5 -> 0.5 0.5 0.0 0.5 0.0 0.5 0.0 0.5 0.5
xred 0.0 0.0 0.0 -> 0.0 0.0 0.0 0.25 0.25 0.25
Else the file is exactly as the standard tspin_5.in
I really hope someone can help me.
Kind regards
Bjørnar Karlsen