ABINIT Discussion Forums

Dear ABINIT users,
i want to generate the Bravais unit cell and atoms for space group 227 using symmetry operations.But symmetry generates less atoms than actual atoms in unit cell(88 atoms).
Input and log files are as:
[b]Input file is:---------------------------------------------[/b]
#ErTi2O7, Fm-3m space group!!!!
#input variables----convergence not checked, only for symmetry verification
prtvol -1 # delimiting the ouput
ecut 20
nband 50
kptopt 1
ngkpt 8 8 4
nstep 30
toldfe 1.0d-8
occopt 4
tsmear 0.04
## cubic unit cell; irreducible unit cell and space group
natrd 4
chkprim 0
brvltt -1
spgroup 227
acell 3*19.1002 #Definition of the unit cell
angdeg 3*90.0 #Definition of the unit cell
natom 88 # 16,16,48,8
typat 1*1 1*2 2*3 #
ntypat 3
xred
#B centered config
1/2 1/2 1/2
0.0 0.0 0.0
3/8 3/8 3/8
0.328 1/8 1/8
#A-centered config
# 0.0 0.0 0.0
# 1/2 1/2 1/2
# 1/8 1/8 1/8
# 0.422 1/8 1/8
znucl 68.0 22.0 8.0

#---------------------------------------------------------

Part of the [b]log file--------
[/b]
invars1m : enter jdtset= 0
invars1 : treat image number 1

ingeo : use angdeg to generate rprim.

symlatt : the Bravais lattice is cP (primitive cubic)
xred is defined in input file
ingeo : takes atomic coordinates from input array xred

symlatt : the Bravais lattice is cF (face-centered cubic)
fillcell : enter with nsym, natrd= 48 4
Describe the different symmetry operations (index,symrel,tnons,symafm)
1 1 0 0 0 1 0 0 0 1 0.00E+00 0.00E+00 0.00E+00 1
2 0 1 0 0 0 1 1 0 0 0.00E+00 0.00E+00 0.00E+00 1
3 0 1 -1 1 0 -1 0 0 -1 0.00E+00 5.55E-17 1.11E-16 1
4 0 -1 1 0 -1 0 1 -1 0 0.00E+00 0.00E+00 0.00E+00 1
5 -1 0 1 0 -1 1 0 0 1 2.50E-01 2.50E-01 2.50E-01 1
6 -1 0 0 0 -1 0 0 0 -1 2.50E-01 2.50E-01 2.50E-01 1
7 0 0 1 1 0 0 0 1 0 0.00E+00 0.00E+00 0.00E+00 1
8 -1 0 1 -1 1 0 -1 0 0 5.55E-17 0.00E+00 0.00E+00 1
9 1 0 -1 0 0 -1 0 1 -1 0.00E+00 5.55E-17 1.11E-16 1
10 1 -1 0 1 0 -1 1 0 0 2.50E-01 2.50E-01 2.50E-01 1
11 0 -1 0 0 0 -1 -1 0 0 2.50E-01 2.50E-01 2.50E-01 1
12 -1 0 0 -1 0 1 -1 1 0 5.55E-17 0.00E+00 0.00E+00 1
13 0 -1 0 -1 0 0 0 0 -1 2.50E-01 2.50E-01 2.50E-01 1
14 0 -1 1 -1 0 1 0 0 1 2.50E-01 2.50E-01 2.50E-01 1
15 0 -1 0 1 -1 0 0 -1 1 0.00E+00 0.00E+00 0.00E+00 1
16 1 0 -1 1 0 0 1 -1 0 2.50E-01 2.50E-01 2.50E-01 1
17 0 1 -1 0 1 0 -1 1 0 2.50E-01 2.50E-01 2.50E-01 1
18 0 -1 1 0 0 1 -1 0 1 2.50E-01 2.50E-01 2.50E-01 1
19 0 1 0 0 1 -1 -1 1 0 2.50E-01 2.50E-01 2.50E-01 1
20 1 0 -1 0 1 -1 0 0 -1 0.00E+00 5.55E-17 1.11E-16 1
21 1 -1 0 0 -1 1 0 -1 0 0.00E+00 0.00E+00 0.00E+00 1
22 -1 1 0 -1 0 0 -1 0 1 5.55E-17 0.00E+00 0.00E+00 1
23 0 1 -1 -1 1 0 0 1 0 2.50E-01 2.50E-01 2.50E-01 1
24 0 0 -1 -1 0 0 0 -1 0 2.50E-01 2.50E-01 2.50E-01 1
25 0 0 -1 0 -1 0 -1 0 0 2.50E-01 2.50E-01 2.50E-01 1
26 1 0 -1 1 -1 0 1 0 0 2.50E-01 2.50E-01 2.50E-01 1
27 0 0 -1 0 1 -1 1 0 -1 0.00E+00 5.55E-17 1.11E-16 1
28 -1 1 0 0 1 0 0 1 -1 2.50E-01 2.50E-01 2.50E-01 1
29 -1 0 1 0 0 1 0 -1 1 2.50E-01 2.50E-01 2.50E-01 1
30 0 0 1 -1 0 1 0 -1 1 2.50E-01 2.50E-01 2.50E-01 1
31 -1 1 0 -1 0 1 -1 0 0 5.55E-17 0.00E+00 0.00E+00 1
32 1 0 0 1 0 -1 1 -1 0 2.50E-01 2.50E-01 2.50E-01 1
33 -1 0 0 0 0 -1 0 -1 0 2.50E-01 2.50E-01 2.50E-01 1
34 0 1 0 1 0 0 0 0 1 0.00E+00 0.00E+00 0.00E+00 1
35 0 1 0 -1 1 0 0 1 -1 2.50E-01 2.50E-01 2.50E-01 1
36 1 0 0 1 -1 0 1 0 -1 2.50E-01 2.50E-01 2.50E-01 1
37 -1 0 1 -1 0 0 -1 1 0 5.55E-17 0.00E+00 0.00E+00 1
38 0 1 -1 0 0 -1 1 0 -1 0.00E+00 5.55E-17 1.11E-16 1
39 0 -1 0 0 -1 1 1 -1 0 0.00E+00 0.00E+00 0.00E+00 1
40 -1 1 0 0 1 -1 0 1 0 2.50E-01 2.50E-01 2.50E-01 1
41 1 -1 0 1 0 0 1 0 -1 2.50E-01 2.50E-01 2.50E-01 1
42 0 -1 1 1 -1 0 0 -1 0 0.00E+00 0.00E+00 0.00E+00 1
43 0 0 1 0 1 0 1 0 0 0.00E+00 0.00E+00 0.00E+00 1
44 0 0 1 0 -1 1 -1 0 1 2.50E-01 2.50E-01 2.50E-01 1
45 1 -1 0 0 -1 0 0 -1 1 0.00E+00 0.00E+00 0.00E+00 1
46 0 0 -1 1 0 -1 0 1 -1 0.00E+00 5.55E-17 1.11E-16 1
47 1 0 0 0 0 1 0 1 0 0.00E+00 0.00E+00 0.00E+00 1
48 -1 0 0 -1 1 0 -1 0 1 5.55E-17 0.00E+00 0.00E+00 1
Describe the input atoms (index,typat,xred,spinat)
1 1 5.00E-01 5.00E-01 5.00E-01 0.00E+00 0.00E+00 0.00E+00
2 2 0.00E+00 0.00E+00 0.00E+00 0.00E+00 0.00E+00 0.00E+00
3 3 3.75E-01 3.75E-01 3.75E-01 0.00E+00 0.00E+00 0.00E+00
4 3 -7.80E-02 3.28E-01 3.28E-01 0.00E+00 0.00E+00 0.00E+00

abinit : ERROR -
fillcell : The number of atoms obtained from symmetries, 36
is lower than the input number of atoms, natom= 88
This is not allowed.
Action : modify natom or the symmetry data in the input file.
-P-0000
-P-0000 leave_new : decision taken to exit ...
----------------------------------------------------------------------------------

Can any one help me ?

With Regards,
Sonu

solved!!
with brvltt 3
xred
0.0 0.0 0.0
1/2 1/2 1/2
1/8 1/8 1/8
0.422 1/8 1/8
with space group origin 2.

With Regards.
sonu

Hi, sonu,

i met exactly the same problems as you for setting up unit cell. did you solve the problem using non-primitive cells? is the calculation correct?
i calculated the AlLa structure using the cst.www.nrl.navy.mil website for spacegroup #63 (CrB structure), the output file gives me another spacegroup #11.

how you resolve your problems finally?

thanks a lot

best regards,

jin

sonu wrote:Dear ABINIT users,
i want to generate the Bravais unit cell and atoms for space group 227 using symmetry operations.But symmetry generates less atoms than actual atoms in unit cell(88 atoms).
Input and log files are as:
[b]Input file is:---------------------------------------------[/b]
#ErTi2O7, Fm-3m space group!!!!
#input variables----convergence not checked, only for symmetry verification
prtvol -1 # delimiting the ouput
ecut 20
nband 50
kptopt 1
ngkpt 8 8 4
nstep 30
toldfe 1.0d-8
occopt 4
tsmear 0.04
## cubic unit cell; irreducible unit cell and space group
natrd 4
chkprim 0
brvltt -1
spgroup 227
acell 3*19.1002 #Definition of the unit cell
angdeg 3*90.0 #Definition of the unit cell
natom 88 # 16,16,48,8
typat 1*1 1*2 2*3 #
ntypat 3
xred
#B centered config
1/2 1/2 1/2
0.0 0.0 0.0
3/8 3/8 3/8
0.328 1/8 1/8
#A-centered config
# 0.0 0.0 0.0
# 1/2 1/2 1/2
# 1/8 1/8 1/8
# 0.422 1/8 1/8
znucl 68.0 22.0 8.0

#---------------------------------------------------------

Part of the [b]log file--------
[/b]
invars1m : enter jdtset= 0
invars1 : treat image number 1

ingeo : use angdeg to generate rprim.

symlatt : the Bravais lattice is cP (primitive cubic)
xred is defined in input file
ingeo : takes atomic coordinates from input array xred

symlatt : the Bravais lattice is cF (face-centered cubic)
fillcell : enter with nsym, natrd= 48 4
Describe the different symmetry operations (index,symrel,tnons,symafm)
1 1 0 0 0 1 0 0 0 1 0.00E+00 0.00E+00 0.00E+00 1
2 0 1 0 0 0 1 1 0 0 0.00E+00 0.00E+00 0.00E+00 1
3 0 1 -1 1 0 -1 0 0 -1 0.00E+00 5.55E-17 1.11E-16 1
4 0 -1 1 0 -1 0 1 -1 0 0.00E+00 0.00E+00 0.00E+00 1
5 -1 0 1 0 -1 1 0 0 1 2.50E-01 2.50E-01 2.50E-01 1
6 -1 0 0 0 -1 0 0 0 -1 2.50E-01 2.50E-01 2.50E-01 1
7 0 0 1 1 0 0 0 1 0 0.00E+00 0.00E+00 0.00E+00 1
8 -1 0 1 -1 1 0 -1 0 0 5.55E-17 0.00E+00 0.00E+00 1
9 1 0 -1 0 0 -1 0 1 -1 0.00E+00 5.55E-17 1.11E-16 1
10 1 -1 0 1 0 -1 1 0 0 2.50E-01 2.50E-01 2.50E-01 1
11 0 -1 0 0 0 -1 -1 0 0 2.50E-01 2.50E-01 2.50E-01 1
12 -1 0 0 -1 0 1 -1 1 0 5.55E-17 0.00E+00 0.00E+00 1
13 0 -1 0 -1 0 0 0 0 -1 2.50E-01 2.50E-01 2.50E-01 1
14 0 -1 1 -1 0 1 0 0 1 2.50E-01 2.50E-01 2.50E-01 1
15 0 -1 0 1 -1 0 0 -1 1 0.00E+00 0.00E+00 0.00E+00 1
16 1 0 -1 1 0 0 1 -1 0 2.50E-01 2.50E-01 2.50E-01 1
17 0 1 -1 0 1 0 -1 1 0 2.50E-01 2.50E-01 2.50E-01 1
18 0 -1 1 0 0 1 -1 0 1 2.50E-01 2.50E-01 2.50E-01 1
19 0 1 0 0 1 -1 -1 1 0 2.50E-01 2.50E-01 2.50E-01 1
20 1 0 -1 0 1 -1 0 0 -1 0.00E+00 5.55E-17 1.11E-16 1
21 1 -1 0 0 -1 1 0 -1 0 0.00E+00 0.00E+00 0.00E+00 1
22 -1 1 0 -1 0 0 -1 0 1 5.55E-17 0.00E+00 0.00E+00 1
23 0 1 -1 -1 1 0 0 1 0 2.50E-01 2.50E-01 2.50E-01 1
24 0 0 -1 -1 0 0 0 -1 0 2.50E-01 2.50E-01 2.50E-01 1
25 0 0 -1 0 -1 0 -1 0 0 2.50E-01 2.50E-01 2.50E-01 1
26 1 0 -1 1 -1 0 1 0 0 2.50E-01 2.50E-01 2.50E-01 1
27 0 0 -1 0 1 -1 1 0 -1 0.00E+00 5.55E-17 1.11E-16 1
28 -1 1 0 0 1 0 0 1 -1 2.50E-01 2.50E-01 2.50E-01 1
29 -1 0 1 0 0 1 0 -1 1 2.50E-01 2.50E-01 2.50E-01 1
30 0 0 1 -1 0 1 0 -1 1 2.50E-01 2.50E-01 2.50E-01 1
31 -1 1 0 -1 0 1 -1 0 0 5.55E-17 0.00E+00 0.00E+00 1
32 1 0 0 1 0 -1 1 -1 0 2.50E-01 2.50E-01 2.50E-01 1
33 -1 0 0 0 0 -1 0 -1 0 2.50E-01 2.50E-01 2.50E-01 1
34 0 1 0 1 0 0 0 0 1 0.00E+00 0.00E+00 0.00E+00 1
35 0 1 0 -1 1 0 0 1 -1 2.50E-01 2.50E-01 2.50E-01 1
36 1 0 0 1 -1 0 1 0 -1 2.50E-01 2.50E-01 2.50E-01 1
37 -1 0 1 -1 0 0 -1 1 0 5.55E-17 0.00E+00 0.00E+00 1
38 0 1 -1 0 0 -1 1 0 -1 0.00E+00 5.55E-17 1.11E-16 1
39 0 -1 0 0 -1 1 1 -1 0 0.00E+00 0.00E+00 0.00E+00 1
40 -1 1 0 0 1 -1 0 1 0 2.50E-01 2.50E-01 2.50E-01 1
41 1 -1 0 1 0 0 1 0 -1 2.50E-01 2.50E-01 2.50E-01 1
42 0 -1 1 1 -1 0 0 -1 0 0.00E+00 0.00E+00 0.00E+00 1
43 0 0 1 0 1 0 1 0 0 0.00E+00 0.00E+00 0.00E+00 1
44 0 0 1 0 -1 1 -1 0 1 2.50E-01 2.50E-01 2.50E-01 1
45 1 -1 0 0 -1 0 0 -1 1 0.00E+00 0.00E+00 0.00E+00 1
46 0 0 -1 1 0 -1 0 1 -1 0.00E+00 5.55E-17 1.11E-16 1
47 1 0 0 0 0 1 0 1 0 0.00E+00 0.00E+00 0.00E+00 1
48 -1 0 0 -1 1 0 -1 0 1 5.55E-17 0.00E+00 0.00E+00 1
Describe the input atoms (index,typat,xred,spinat)
1 1 5.00E-01 5.00E-01 5.00E-01 0.00E+00 0.00E+00 0.00E+00
2 2 0.00E+00 0.00E+00 0.00E+00 0.00E+00 0.00E+00 0.00E+00
3 3 3.75E-01 3.75E-01 3.75E-01 0.00E+00 0.00E+00 0.00E+00
4 3 -7.80E-02 3.28E-01 3.28E-01 0.00E+00 0.00E+00 0.00E+00

abinit : ERROR -
fillcell : The number of atoms obtained from symmetries, 36
is lower than the input number of atoms, natom= 88
This is not allowed.
Action : modify natom or the symmetry data in the input file.
-P-0000
-P-0000 leave_new : decision taken to exit ...
----------------------------------------------------------------------------------

Can any one help me ?

With Regards,
Sonu

Hello,

please do not quote previous posts uselessly, it makes things hard to read.

Also, please post your input trials - in your case (#63) there should not be any ambiguity about spgorig or spgaxor

Matthieu