41 lines
1.2 KiB
Plaintext
41 lines
1.2 KiB
Plaintext
|
Title: InSb bulk
|
||
|
|
Mode: bulk
|
||
|
|
**** lattice vectors *********************
|
||
|
|
INSERTCELL
|
||
|
|
* atomic number cartesian or internal coordinates
|
||
|
|
INSERTATOMS
|
||
|
|
*** GENERAL OPTIONS ***********************
|
||
|
|
Density of states:F ,Band structure:F
|
||
|
|
Treat non-MT potential in second variation:F
|
||
|
|
Force calculation:F
|
||
|
|
Geometry optimization:F
|
||
|
|
Screened exchange:F
|
||
|
|
Frequency calculation:F
|
||
|
|
Spin-Orbit coupling:F ,self-consistent:F, option:default
|
||
|
|
%%%P matrix calculation:F, Longitudinal form:F, MCD:F
|
||
|
|
P matrix calculation:F, Longitudinal form:F
|
||
|
|
L matrix calculation:F, option:default
|
||
|
|
*******************************************
|
||
|
|
star-function cut-off: 8.0
|
||
|
|
jspins=1
|
||
|
|
nwin=1
|
||
|
|
plane-wave cut off: 3.60
|
||
|
|
SPA = 15
|
||
|
|
In rmt=2.50 ncore=12 lmt=8
|
||
|
|
Sb rmt=2.60 ncore=14 lmt=8 0 0 0.2 0
|
||
|
|
*** SPECIAL K-POINTS **********************
|
||
|
|
Include time-reversal symmetry:T
|
||
|
|
Division along axis (each window new line)
|
||
|
|
KPPRA = 8000
|
||
|
|
Tedrahedron method:T
|
||
|
|
gauss=T 0.0010
|
||
|
|
*** MIXING OPTIONS ***********************
|
||
|
|
(B)royden or (S)traight mixing for density:B
|
||
|
|
Maximum number of iterations: 40
|
||
|
|
Mixing parameter: .1
|
||
|
|
Convergency: 0.05
|
||
|
|
**** OPTIONS FOR SPIN-POLARIZED CASE ****
|
||
|
|
spin-options:default
|
||
|
|
**** ADVANCED SETTINGS ******************
|
||
|
|
advanced setup:default
|