Dear all,
I try to calculate the strain effect on films.
Is it possible to fix the in-plane lattice vectors (a,b), allowing the c lattice parameter and internal ionic coordinates to relax?
I know ISIF=3 is to allow fully relaxation of all parameter, However, I need in-plane lattice vectors fixed.
Thanks.
About relaxation
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zhichengzhong
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About relaxation
Last edited by zhichengzhong on Tue Mar 25, 2008 9:50 am, edited 1 time in total.
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admin
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About relaxation
unfortunately it is not possible to relax one lattice parameter selectively, please do a series of calculations with fixed x,y and different (fixed) z, and relax the ions as required (either fully, or by making use of the "selective dynamics".
Last edited by admin on Thu Mar 27, 2008 10:52 am, edited 1 time in total.