Dear PWSCF users,
I have a question regarding vc-relaxation with bfgs. I am trying to optimize
lattice parameters and atomic positions of unit cell at high pressures. while
initial symmetry of unit cell is tetragonal (a=b), the optimized cell
parameters at P=25 GPa seems to be in orthorhombic symmetry i.e., a and b
lattice parameters are no more equal. Final cell paramteres are:
CELL_PARAMETER
0.9958000 0.0000000 0.000000
0.0000000 0.9929000 0.000000
0.0000000 0.0000000 1.405800
Can vc-relaxation at a given pressure with bfgs method allows for change of
crystal symmetry ?? I would appreciate a clarification
with best regards
Saqib Javaid
NCP, Pakistan.
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