I would like to ask it is correct to work with rprim instead of spgroup knowing that I have already done a relaxation using spgroup 176 in the irreductible cell (with only 7 atoms not 42 atoms). The problem I feel that abinit lost the correct group space by reading xred and as you will see in log file Abinit read correctely the hexagonal group then it modified it to orthorhombic then the P1. How can I correct that knowing that abinit is bloked each time I mention spgroup (I force it to use spgroup 176).
I copy a part of my log file:
symlatt : the Bravais lattice is hP (primitive hexagonal)
xred is defined in input file
ingeo : takes atomic coordinates from input array xred
symlatt : the Bravais lattice is hP (primitive hexagonal)
symlatt : the Bravais lattice is hP (primitive hexagonal)
symbrav : COMMENT -
The Bravais lattice determined only from the primitive
vectors, bravais(1)= 6, is more symmetric
than the real one, iholohedry= 1, obtained by taking into
account the atomic positions. Start deforming the primitive vector set.
symlatt : the Bravais lattice is oC (one-face-centered orthorhombic)
symbrav : COMMENT -
The Bravais lattice determined from modified primitive
vectors, bravais(1)= 3, has a lower symmetry than before,
but is still more symmetric than the real one, iholohedry= 1
obtained by taking into account the atomic positions.
symlatt : the Bravais lattice is aP (primitive triclinic)
symspgr : the symmetry operation no. 1 is the identity
symspgr : spgroup= 1 P1 (=C1^1)
