alternative_space_group_settings
Alternative Space Group Settings
From the forum 10/2/2017:
It’s quite easy to add a new setting. For F2/m then first find the primitive version in SGCOM5.CPP which is P2/m (space group number 10). P2/m has a file in the sg directory called P2OM.SG and part that file looks like:
xyzs { x, y, z -x, y, -z x, -y, z -x, -y, -z } 4
The computer adapted symbol for P2/m in sgcom5.cpp looks like: 10 MCI1A000P2B000 { p2/m = p12/m1 = 10 - p112/m - p2/m11 }
To add a line for F2/m then simply use: 230 MCI1A000P2B000 { F2/m }
This will produce a file called F2OM.SG and part of it looks like:
xyzs { x, y, z -x, y, -z x, -y, z -x, -y, -z ' +(1/2, 1/2, 0) ------------------------- x+1/2, y+1/2, z -x+1/2, y+1/2, -z x+1/2, -y+1/2, z -x+1/2, -y+1/2, -z ' +(1/2, 0, 1/2) ------------------------- x+1/2, y, z+1/2 -x+1/2, y, -z+1/2 x+1/2, -y, z+1/2 -x+1/2, -y, -z+1/2 ' +(0, 1/2, 1/2) ------------------------- x, y+1/2, z+1/2 -x, y+1/2, -z+1/2 x, -y+1/2, z+1/2 -x, -y+1/2, -z+1/2 } 16
Note, I don’t know what space group number to put for F2/m so I put 230 and I put the line at the bottom of the file. It’s up to the user to ensure the correct crystal system (ie. correct lattice parameter constraints).
alternative_space_group_settings.txt · Last modified: 2022/11/03 15:08 by 127.0.0.1