Hi, For a parallel calculation (-p), the orbitals energies are printed in case.energyup_1, case.energyup_2, etc. (the same for dn).
On Thu, 6 Feb 2014, Saleem Ayaz wrote:
Dear users I run the scf for spin polarize calculation of Nd3Si1.25Se7 using GGA+U. I used the command runsp_lapw -p -ec 0.00001 -orb and converged the energy. The calculations are completed but Nd3Si1.25Se7.energyup and Nd3Si1.25Se7.energydn are empty. Please help me what is the problem.
_______________________________________________ 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