Dear Wien2k users, I want to calculate the energy of atoms using Wien2k_17.1. We place an atom e.g. C in the box size of 25 Bohr and follow all the default convergence criteria for the calculation. We are trying to calculate both spin-polarized and unpolarized cases taking only one kpoint (1 1 1). In the spin-polarised calculation, we are facing the energy convergence problem i.e. ETEST is fluctuating even after 40 cycles. And in the spin-unpolarized case, we are facing QTL-B Error after some cycles. We would like to request to give some suggestion to solve the above problem. Thank you in advance.
Sincerely, Abhilash Patra Research Scholar School of Physical Sciences NISER,BBSR
_______________________________________________ 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
