First, don't shift the origin, use (0,0,0) for a single atom. (It won't
change things much.)
Second, I suggest TEMPS, it will tend to converge faster. (Use 0, i.e. STP
for the temperature).
Third, you may have to adjust the default linearization energies as these
are often not good for single
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).
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