[Pw_forum] vc-relax

[ali kazempour]

Can I use vc-relax to optimize the value of lattice constant in ZnO wurtzite structure?Because the lattice constant change and also atomic positions either. After finishing the run, Which atomic position shoud be used in next calculation(relaxed position or initial positions)? How can I optimize the value of u that is ideally equal to 3/8?
thanks a lot

Ali Kazempour

Physics department, Isfahan University of Technology

84156 Isfahan, Iran.            Tel-1:  +98 311 391 3733

Fax: +98 311 391 2376      Tel-2:  +98 311 391 2375


      
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