Hello
thanks for my answers,i studied cocerned tutorial to calculate polarization but i have problem,i have tried every thing but i can't do it.please tell me what kind of input variable i have to use for polarization?
thankyou.
what type of input variable?
Moderator: bguster
Re: what type of input variable?
the input files for the tutorials are in the abinit distribution in ~abinit/tests/tutorials/Input/ and ~abinit/tests/tutorespfn/Input/
Also, as usual, check the other test files (README contains the descriptions) for the themes and applications you are interested in - this points you to tests which are pertinent for you and your input variables.
No one will make your input for you! The documentation is ample enough to get you through if you search a bit (grep and google).
matthieu
Also, as usual, check the other test files (README contains the descriptions) for the themes and applications you are interested in - this points you to tests which are pertinent for you and your input variables.
No one will make your input for you! The documentation is ample enough to get you through if you search a bit (grep and google).
matthieu
Matthieu Verstraete
University of Liege, Belgium
University of Liege, Belgium
Re: what type of input variable?
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