Dear PWscf users and developers,
I am currently using Quantum Espresso 5.3.0 to compute a hexagonal system
(R-3c, space group 167). I am wondering if space_group and crystal_sg are
still implemented in QE? I keep getting an error message like below:
Error in routine read_cards (4):
wrong number of columns in ATOMIC_POSITIONS
My input file looks like the following, which I believe (and hope) to be
correct.
&system
....
space_group= 167, rhombohedral= .false.
ibrav= 4
celldm(1)= 8.0
celldm(3)= 2.0
nat= 30, ntyp= 3
...
ATOMIC_POSITIONS {crystal_sg}
Mg 6b
C 6a
O 18e 0.30
(Notice: 18e only needs a parameter x, while 6b and 6a do not need
anything)
I am thus wondering if the Wyckoff position is still implemented in QE? Or
perhaps the above input file is indeed not written properly?
Thank you very much for any answers.
Best regards,
Han
--
===============================
Han Hsu (徐翰)
Assistant Professor
Department of Physics
National Central University
Taoyuan 32001, Taiwan
Email: [email protected]
Tel: +886-3-422-7151 ext 65303
Fax: +886-3-425-1175
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