Most of these steps are a one-time step. (You can leave R2V on all the
time,..)
Most likely once you have done one volume with mBJ by hand, you can run a
normal optimize.job. (maybe with -it 100)
You may have convergence problems ?
In any case, please remember that mBJ is NOT an energy
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Hello,
Maybe I am wrong, but I thought that these kind of potential functional
without corresponding energy functionals are not suitable for doing
structure optimizations...
Pascal
Le 09/02/2011 07:12, Peter Blaha a ?crit :
Most of these steps
Research Scholar
Dept. of Physics Meteorology
Material Processing Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
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electron
scattering and imaging to study the structure of matter.
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