chkprim for supercell

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Mutta
Posts: 69
Joined: Fri Feb 19, 2010 11:33 am

chkprim for supercell

Post by Mutta » Sat Nov 06, 2010 12:25 pm

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

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jzwanzig
Posts: 504
Joined: Mon Aug 17, 2009 9:25 am

Re: chkprim for supercell

Post by jzwanzig » Sat Nov 06, 2010 1:19 pm

Well, you have to do what it is telling you to do: add chkprm 0 to your input file.
Josef W. Zwanziger
Professor, Department of Chemistry
Canada Research Chair in NMR Studies of Materials
Dalhousie University
Halifax, NS B3H 4J3 Canada
jzwanzig@gmail.com

Mutta
Posts: 69
Joined: Fri Feb 19, 2010 11:33 am

Re: chkprim for supercell

Post by Mutta » Sat Nov 06, 2010 1:45 pm

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

mina
Posts: 110
Joined: Mon Sep 27, 2010 8:44 am

Re: chkprim for supercell

Post by mina » Sun Nov 07, 2010 7:28 am

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.

Mutta
Posts: 69
Joined: Fri Feb 19, 2010 11:33 am

Re: chkprim for supercell

Post by Mutta » Sun Nov 07, 2010 8:33 am

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

mina
Posts: 110
Joined: Mon Sep 27, 2010 8:44 am

Re: chkprim for supercell

Post by mina » Wed Dec 22, 2010 8:43 am

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.

Mutta
Posts: 69
Joined: Fri Feb 19, 2010 11:33 am

Re: chkprim for supercell

Post by Mutta » Mon Dec 27, 2010 6:04 pm

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

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