[Pw_forum] about the Sym.Ops.
li yan
liyanpcl at yahoo.com.cn
Tue Apr 4 04:39:58 CEST 2006
Dear all,
I have calculated the phonon frequency for a special (weight is 1) point at 0GPa. The number of Sym.Ops. in the file scf.out_0GPa is 12. In the file ph.out_0GPa, it is 12 for this point, which means Sq=-q+G has not been found. And in the dyn_0GPa file, the folds in this pointhe is 1. So the folds multiply the number of Sym.Ops. for this point 1*12 is consitent with the number of Sym.Ops. in the file scf.out_0GPa. At 3GPa, the number Sym.Ops. in the file scf.out_3GPa is still 12. But in the file ph.out_3GPa, for the same special point, the number of Sym.Ops. is 13. That is to say that there exists Sq=-q+G. And the folds for this points in file dyn_3GPa is 2. So 2*12 is greater than the number Sym.Ops. in the file scf.out_3GPa. ( I have built the structures using Masterial Studio for 0GPa and 3GPa, respectively. The space group and Sym.Ops. are all same.)
My questions are:
1 Why is there such a difference for 0GPa and 3GPa?
2 Can I get rid of the points in dyn_3GPa which don't exist in dyn_0GPa to fit the demand of the q2r.x?
best regards.
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