ABINIT Discussion Forums

Dear all
I used abinit for supercell 2x2x2 unit cell of PbTiO3
in tetragonal phase I set spgroup 99, brvltt 1
I have error this said
chkprimit : ERROR -
According to the symmetry finder, the unit cell is
NOT primitive. The multiplicity is 4 .
The use of non-primitive unit cells is allowed
only when the input variable chkprim is 0.
Action : either change your unit cell (rprim or angdeg),
or set chkprim to 0.

leave_new : decision taken to exit ...

for my xred have 40 atom
0.00 0.00 0.00 #Pb
0.25 0.25 0.25 #Zr
0.25 0.25 0.00 #O
0.00 0.25 0.25 #O
0.25 0.00 0.25 #O
.......
......
......
0.50 0.50 0.50 #Pb
0.75 0.75 0.75 #Ti
0.75 0.75 0.50 #O
0.50 0.75 0.75 #O
0.75 0.50 0.75 #O

how is going

Best.
Abdulmutta

Well, you have to do what it is telling you to do: add chkprm 0 to your input file.

Dear Prof.Josef W. Zwanziger
Thank you for your kindness
I have one more question : For my input of supercell
I want to do rhombohedral phase in 2x2x2 supercell
How can I to do this
I must set spgpoup, brvltt 7 for rhombohedral
Please introduce to me Because I use abinit in PC, it has 4 core in intel i7
That time longer

Best.
Abdulmutta

Hi mutta,
i'm working on bifeo3 that is rhombohedral,when i use spgroup and brvlat in my input file i can't run my job.do yuo have like this error?
if not.can i ask you explain to me what i have to do?
Best regards.

Dear mina
Yes, I have error for supercell but for unit cell it didn't have error
Do you have supercell, I have no idea to do this for rhombohedral
when i used supercell , Is there anybody to discuss about supercell


Best.
Abdulmutta

Dear mutta,
as i said before to you,i am working by rhombohedral bifeo3,but i have difficult with unit cell of it .
could you please tell me about it?
Thankyou.
Best regards.

Dear mina
For your system is a rhombohedral phase but in rhombohedral there is R3m,H (rhombohedral in haxagonal axes) and
normal R3m . I don't know your system, can tell me for your log files

Best.
mutta