[Wien] Need your attention please

[kalsoom Khan]

Thank sir Laurence Marks
For your kind reply.
with best regards
kalsoom 



On Thursday, January 30, 2014 3:38 PM, Laurence Marks <L-marks at northwestern.edu> wrote:
 
There is nothing wrong so long as this is only a few percent although this is a bit unusual. Normally PBE gives lattice constants too large, LDA too small with PBEsol & WC closer to experiment. I myself do not consider agreement between expt & calculated lattice constants (within a few percent) to be a very useful test of functionals despite what is in the literature.
______________________________
Laurence Marks
Dept Mat Sci & Eng
Northwestern University
www.numis.northwestern.edu
847 491 3996
On Jan 30, 2014 8:13 AM, "kalsoom Khan" <kkkhan.queen at yahoo.com> wrote:

Dear all
>I have problem in optimization, i want to optimize the the lattice constant.. but i have contrast in the reults. I did the optimization for two cubic compounds, in which for one compound the lattice constant increased from the experimental values. While for the other compound the lattice constant were decreased.
>so please help me that which one is wrong. Either the optimized lattice constant increased or decreased.
>with regards
>kalsoom
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