Hello,
I am working on CH3NH3PbI3 molecule. The structural parameters are of the
following form:
x y z
Occ. U Site Sym.
1 Pb Pb1 0.00000 0.00000 0.50000 1.000 0.038 4c
4/m..
2 I I1 0.00000 0.00000 0.25000 1.000 0.072
4a 422
3 I I2 0.29420 0.20580 0.50000 1.000 0.074
8h m.2 m
4 C C1 0.54400 0.92100 0.78400 0.130 0.050 32m
1
5 H H1 0.60920 1.00210 0.76990 0.130 0.080 32m
1
6 H H2 0.55730 0.84550 0.72460 0.130 0.080 32m
1
7 H H3 0.55150 0.87520 0.84630 0.130 0.080 32m
1
8 N N1 0.38900 0.98700 0.76700 0.130 0.053 32m
1
9 H H4 0.32470 0.91390 0.73030 0.130 0.082 32m
1
10 H H5 0.38140 1.06810 0.73430 0.130 0.082 32m
1
11 H H6 0.33930 0.99080 0.83100 0.130 0.082 32m
1
As far as i can understand, I can specify the space group in & system and
give the atomic coordinates input in crystal_sg form to account the
symmetry.
*But, how do I accomodate the occupancy of various atoms in input file of
quantum espresso since it is not always 1??*
*Also, is it possible to specify U?*
Kindly suggest.
Thanks and Regards,
Dr. Kajal Jindal
University of Delhi
Delhi, INDIA
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