ABINIT Discussion Forums

I am looking for xred for 6H-SiC with spacegroup 186
#Definition of the unit cell
acell 3.0730 3.0730 15.11
rprim 1.0 0.0 0.0
-0.5 0.866 0.0
0.0 0.0 1.0
ntypat 2
znucl 14 6


natom 2
typat 1 2 .
xred ??????????????????????????????????????????????




ecut 20.0
kptopt 1
ngkpt 2 2 2
nshiftk 1
shiftk 0.0 0.0 0.5
nstep 10
toldfe 1.0d-6

diemac 9.0

Dear ASEMAN,

I would like to remind that your post lacks some basic etiquette. If you hope people to spare their time to help you, you should make your question clearer and be politer.

Sincerely,
Guangfu Luo

See American Mineralogist (2007) 92, p403-p407 for the SiC-6H structure. BTW I note in your input file you posted you used 0.8660 in your rprim, I think you mean sqrt(3)/2 here, remember that abinit expects symmetry to be respected to at least 9 digits of accuracy, so it will NOT interpret 0.8660 as equal to sqrt(3)/2. See the tutorial and help files for the correct way to format the input, and the cited paper for the xred and other information on SiC-6H.