Hello,
I have problem regarding symmetry and structure. The system for which I am computing electronic band structure, has structure of Rhombohedral with space group 166. I have defined the parameters according to structure, but the output has no symmetry of space group rather than the symmetry is Primitive triclinic or face-center monocl. and if i got symmetry then the parameters were not according to structure.
here I have attached both the file.
Please Guide me what should i do??
problem regarding symmetry and structure
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Re: problem regarding symmetry and structure
Dear Bindiya,
Did you try to reduce the precision at which Abinit detect the symmetry? I just looked quickly and see that the positions an cell parameters you have in your input have some deviations after the 5th/6th digit.
The input flag to do that is tolsym.
Best wishes,
Eric
Did you try to reduce the precision at which Abinit detect the symmetry? I just looked quickly and see that the positions an cell parameters you have in your input have some deviations after the 5th/6th digit.
The input flag to do that is tolsym.
Best wishes,
Eric