[QE-users] Crystallographic group determination

[Ankit Sharma]

Hi,
I am working with Gallium Oxide which has a 20 atom conventional cell with
the space group of *C2/m *and a 10 atom primitive cell with space group of *P1
*(materials project): https://materialsproject.org/materials/mp-886/#.

When I run scf calculations on conventional cell the output clearly states
as *C2/m *symmetry, but for the primitive cell too, the output is again
*C2/m*.
I am unable to figure out the reason for it. Am I missing something? Any
help in this regard will be greatly appreciated. Attached is the cif file
from the materials project for reference for both the conventional and the
primitive unit cells and the input and output files for the fake run to
determine the symmetry.

Thank You,
Ankit Sharma
University at Buffalo
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20190331/df70ed95/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Ga2O3_conventional.cif
Type: application/octet-stream
Size: 1030 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20190331/df70ed95/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Ga2O3_mp-886_primitive.cif
Type: application/octet-stream
Size: 1105 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20190331/df70ed95/attachment-0001.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Ga2O3.scf.in
Type: application/octet-stream
Size: 1025 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20190331/df70ed95/attachment-0002.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Ga2O3.scf.out
Type: application/octet-stream
Size: 26168 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20190331/df70ed95/attachment-0003.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Ga2O3conv.scf.in
Type: application/octet-stream
Size: 1578 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20190331/df70ed95/attachment-0004.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Ga2O3conv.scf.out
Type: application/octet-stream
Size: 30313 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20190331/df70ed95/attachment-0005.obj>