-----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 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 functional, but only a > POTENTIAL ! It uses the regular PBE functional to calculate E-xc. > > Am 08.02.2011 11:49, schrieb Francisco Garcia: >> 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 and mBJ-SCF densities. What I find confusing is the charge >> density extrapolation. Once case.in0, case.in0_grr, and case.inm_vresp >> are included in the current run, the SCF density changes and it may no >> longer be valid for the regular scf run of the next data point (volume >> change). >> >> Thank you. >> _______________________________________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > - -- Dr. pascal Boulet, computational chemist University of Aix-Marseille I Laboratoire Chimie Provence, UMR 6264 Group of Theoretical Chemistry Avenue Normandie-Niemen 13397 Marseille Cedex 20 France ********** Tel. (+33) (0)491.63.71.17 Fax. (+33) (0)491.63.71.11 ********** http://www.lc-provence.fr https://sites.google.com/a/univ-provence.fr/pb-comput-chem %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.10 (GNU/Linux) Comment: Using GnuPG with Mozilla - http://enigmail.mozdev.org/ iEYEARECAAYFAk1Szp4ACgkQNLjdBN1V75nHRACfToCw7TeCaGWyeYkJH9QsDurf iesAoJ9z0MI8ktpH9D2xCRDDQELQX0I0 =kjmh -----END PGP SIGNATURE-----