ABINIT Discussion Forums

Dear developers,
I tried to print the CIF file for silicon (tutorial 3, file t31.in) just adding prtcif 1.
I got a CIF file with a wrong symmetry space group name (Pd-3m instead of Fd-3m).
The cif file is reported in the following.
Thanks a lot and best regards,
Mauro Sgroi.
Italy.

data_set
_cell_length_a 0.3809201189E+01
_cell_length_b 0.3809201189E+01
_cell_length_c 0.3809201189E+01
_cell_angle_alpha 0.6000000000E+02
_cell_angle_beta 0.6000000000E+02
_cell_angle_gamma 0.6000000000E+02
_cell_volume 0.3908289590E+02
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
Si 0.2500000000E+00 0.2500000000E+00 0.2500000000E+00
_chemical_formula_analytical 'Si2'
_symmetry_Int_Tables_number 227
_symmetry_space_group_name_H-M 'P d -3 m'

loop_
symmetry_equiv_pos_as_xyz
+x,+y,+z
......

Hi Mauro,

Right, this one misses the lattice system; spgroup 227 is cubic centered F. Strange, IIRW the engine is in spgdata.F90 which is well tested. Thanks for the bug report.

Kind regards,

Alain

Dear Alain,
Thanks a lot for the reply. Just to add an information I'm using the last 6.4.3 version of the code.
Attached there is the input file.
Best regards,
Mauro.

acell 3*10.18
rprim 0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0
ntypat 1
znucl 14
natom 2
typat 1 1
xred
0.0 0.0 0.0
1/4 1/4 1/4
ecut 8.0
kptopt 1
ngkpt 2 2 2
nshiftk 4
shiftk 0.5 0.5 0.5
0.5 0.0 0.0
0.0 0.5 0.0
0.0 0.0 0.5
nstep 10
toldfe 1.0d-6
diemac 12.0
prtcif 1

Hi Mauro,

you are quite correct - could we have your input and log? There is probably a residual bug in prtcif

Matthieu

Dear Matthieu,
please find in attachment the input, output, log and files.
Best regards,
Mauro.