[Wien] Convergence problem in the calculation of atoms

[Abhilash Patra]

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
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