[Wien] optimize.job script for mBJ functional

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

[Wien] optimize.job script for mBJ functional

-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 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

[Wien] optimize.job script for mBJ functional

Dear users, Can someone kindly post the optimize.job script for the Tran-Blaha BJ functional. I am not sure about how to include the intermediate steps following the regular scf run (eg. change NR2V to R2V case.in0, etc.) in the stanadard optimize.job script, while preserving the original PBE-SCF