[Wien] request
tran at theochem.tuwien.ac.at
tran at theochem.tuwien.ac.at
Thu Feb 6 09:30:43 CET 2014
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.
>
>
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