[Pw_forum] setting the occupancy of given atom in pw.x input

[Kajal Jindal]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20161220/82d8f739/attachment.html>