Hello
i have done this job to calculate ground state of bifeo3.it runs but i have wrong space group.bifeo3 is rhombohedral with R3c space group but there is space group 1(p1)in my out file,please help me.what i have to do?is there any input variable to write space group in input file?
input file:
nsppol 2
nspden 2
nspinor 1
spinat 0 0 1
0 0 -1
0 0 0
0 0 0
nstep 50
ecut 15
iscf 3
toldfe 1.0d-12
nband 40
occopt 1
natom 3
ntypat 3
typat 1 2 3
znucl 83 26 8
xangst 0.00000 0.00000 0.00000
5.58132 5.58132 3.06223
5.04835 3.81578 1.64442
acell 5.58132 5.58132 13.87698
angdeg 3*60 ngkpt 2 2 2
nshiftk 1
shiftk 0.5 0.5 0.5.
thankyou.please answer me.
why i have another space group in my out file?
Moderator: bguster
-
Alain_Jacques
- Posts: 279
- Joined: Sat Aug 15, 2009 9:34 pm
- Location: Université catholique de Louvain - Belgium
Re: why i have another space group in my out file?
Hello Mina,
angdeg 3*60 for spacegroup R3c? I would say 60 60 120 - rhombohedral space groups can be confusing.
Download http://www.crystallography.net/cif/1/1001090.cif. Specify spacegroup R3c with a spgroup 161 and angdeg as above. Look at the end of the downloaded cif file for the 3 atoms reduced coordinates in the unit cell (columns 5 to 7) and specify them with an xred matrix instead of your xangst matrix.
Kind regards,
Alain
angdeg 3*60 for spacegroup R3c? I would say 60 60 120 - rhombohedral space groups can be confusing.
Download http://www.crystallography.net/cif/1/1001090.cif. Specify spacegroup R3c with a spgroup 161 and angdeg as above. Look at the end of the downloaded cif file for the 3 atoms reduced coordinates in the unit cell (columns 5 to 7) and specify them with an xred matrix instead of your xangst matrix.
Kind regards,
Alain