Re: Geometry optimization keeping symmetry ( No.1 ) 
 Date: 2023/09/28 21:38
 Name: H.Ueda
 Dear all,
I have tried several procedures, and one of them seems to give a good result. So I want to show the procedure.
After variable cell optimization, geometry optimization with MD.maxIter=2 and averaging coordination considering symmetry are repeatedly conducted. Then maximum force gradually reduces keeping symmetry. Although it is still running, I think it will converge within a few days.
To average coordination, I used the string in cif file given blow. 1 'x+1/2, y, z+1/2' 2 'x, y+1/2, z' 3 'x+1/2, y+1/2, z+1/2' 4 'x, y, z' 5 'x+1/2, y, z+1/2' 6 'x, y+1/2, z' 7 'x+1/2, y+1/2, z+1/2' 8 'x, y, z'
I am happy, if this procedure is helpful for others facing similar problem.
Best regards, H. Ueda

