I want to calculate Sp. Polarisation and direction for the rhombohedral structure of BaTiO3.
Can anyone help me with any sample input file for the calculation of polarisation?
And please explain "gdir" and "nppstr" tag also.
I have performed the calculations for Tetragonal BaTiO3 using QE.
You can find the results in the paper. (J. Phys.: Condens. Matter 32 (2020) 475601 (8pp))
"https://iopscience.iop.org/article/10.1088/1361-648X/abaa81/meta"
In case of Tetragonal BaTiO3 I choose z-direction as gdir , using the flags in nscf calculation
lberry = .true.
gdir = 3
nppstr = 24
also increase the K-points along the gdir direction.
For scf calculations I used
K_POINTS automatic
8 8 8 0 0 0
for nscf calculations I used
K_POINTS automatic
8 8 24 0 0 0
nppstr = number of k-points to be calculated along each symmetry-reduced string.
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