`Initially I executed calculation in the "spirit of force theorem" with`

`just one iteration and obtained well converged K value calculated from`

`EIGEN. However reviewer mentioned that force theorem is not obeyed in`

`case of +U calculation - corrections are not in second order. He is`

`right, the K value obtained from full scf calculations and total energy`

`difference is ~40% higher. For just GGA both approaches gives the same`

`result.`

-------------------------------------------

`This depends on how you start the EIGN calculation. From a scalar`

`relativistic GGA+U calculation or just from GGA ??`

`And in addition it is probably again a problem of symmetry. Reliable`

`values can only be obtained with identical symmetry in the scalarel and`

`SO calculation. So you have to perform the scalarel. calc with the same`

`struct file (symmetry operations) and case.in2c (LM combinations) as the`

`2 SO calculations.`

It is NOT only a matter of k-points and cannot be "fixed by x kgen -fbz --------------------------------------------------- ---------------------------------------------------

`What surprises me is the non-monotonic dependence of K value as a number`

`of k-points. At the same time K calculated from the total energy`

`converged. While, the band structure energy is part of the total energy.`

------------------------------

`Not a big surprise. During the scf cycle the potential changes.`

`Remember, by adding a constant potential, the EIGEN values would change`

`by shift*NE, but the potential energy would also shift in opposite`

`direction by -shift*NE, so Etot remains constant, but EIGEN not. (NE ..`

`number of electrons)`

-- -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.at WIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at ------------------------------------------------------------------------- _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html