Queries about input and output files, running specific calculations, etc.
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zhongshanluo
#1
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by zhongshanluo » Mon Nov 29, 2010 4:13 am
Dear all,
I have try to calculated the static dielectric constants (electronic and ionic) of BaTiO3 using the perturbation theory, by setting LEPSILON= .T. in the INCAR.
But the result is only for the electronic contribution in the macroscopic static dielectric tensors (6.
?
how can I get its ionic contribution from the phnon?
Last edited by zhongshanluo on Mon Nov 29, 2010 4:13 am, edited 1 time in total.
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zhongshanluo
#2
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by zhongshanluo » Thu Jan 06, 2011 3:38 am
Is anybody know?
BTW, our group has bought this software.
Last edited by zhongshanluo on Thu Jan 06, 2011 3:38 am, edited 1 time in total.