You should describe your structure by the space group setting.
IBRAW and Wickoff position will be handled automatically
+ you can copy the coordinates directly form the CIF ....
Dear QE experts,
I find it confusing in the description Wyckoff position
specifications in the card ATOMIC_POSITIONS.
https://www.quantum-espresso.org/Doc/INPUT_PW.html
For space group No.12 under the convention unique axis b, there are
three cell choices. The Wyckoff position 4i has different forms for
the three choices, namely (according to ITA)
UNIQUE AXIS b, CELL CHOICE 1
4i x,0,z ; x+1/2,1/2,z ; xb,0,zb ; xb+1/2,1/2,zb
UNIQUE AXIS b, CELL CHOICE 2
4i x,0,z ; x,1/2,z+1/2 ; xb,0,zb ; xb,1/2,zb+1/2
UNIQUE AXIS b, CELL CHOICE 3
4i x,0,z ; x+1/2,1/2,z+1/2 ; xb,0,zb ; xb+1/2,1/2,zb+1/2
(xb means x-bar)
If I am to write the ATOMIC_POSITIONS card, how should I specify the
parameters x and z? How do I know that pw.x takes CELL CHOICE 1/2/3 ?
Thank you for your help.
Best regards,
Yunlong Lian
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