[Pw_forum] space_group, crystal_sg, and Wyckoff position still implemented in QE?

[Han Hsu (徐翰)]

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: hanhsu at ncu.edu.tw
 Tel: +886-3-422-7151 ext 65303
 Fax: +886-3-425-1175
===============================
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