[Wien] optimize.job script for mBJ functional

2011-02-09 Thread Peter Blaha
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

2011-02-09 Thread pascal boulet
-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] cholesky INFO error in Mn doped Bi supercell calculation

2011-02-09 Thread shamik chakrabarti
Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110209/8a38ab94/attachment.htm

[Wien] cholesky INFO error in Mn doped Bi supercell calculation

2011-02-09 Thread Laurence Marks
electron scattering and imaging to study the structure of matter. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110209/9f7fe33f/attachment.htm