[Pw_forum] one layer calculations

Mehrnaz Anvari anvari_meh at physics.iust.ac.ir
Sat Apr 18 11:22:35 CEST 2009

Thanks because of your attention.first I have to say, I couldn't understand 
cell_dofree, I have celldm(1) & celldm(3) in my input, so how could I insert 
cell_dofree. Second problem  is when I choose celldm(3)=10 after vc-rx the 
calculated stress along z become approximately zero & when I put celldm(3)=3 
it reached stress=-2 (& it means that my cell is large). I know for 
introducing one layer to system I have to create vacuum in z so how could I 
choose the best value between them?
Best Regards
Mehrnaz Anvari
Iran University Of Science & Technology
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