[Pw_forum] hi
Dr. B.R.Sahu
sahu at matter3.ph.utexas.edu
Wed Jul 16 23:46:18 CEST 2003
Dear PWSCF users
In the present version 1.2, variable cell
Parrinello-Rahman(vc-md-pr) and variable cell-relaxation(vc-relax) is
implemented for ion dynamics.
If one is interested only in the optimization of volume, b/a,c/a and
internal degrees of freedom simultaneously probably using internal stress
on the crystalline unit cell as a guide(say in the orthorhombic
crystalline system with internal degrees of freedom) then vc-relax option
can be used-If I understand it correctly.
Is there any article which describes the vc-relax method?
best regards
sahu
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