Dear Quantum Espresso
I want to simulate the energies spectrum of CdSe Quantum Dots, and I
have used the following parameters system parameters:
&system
ibrav = 0, nat= 79, ntyp= 3,
ecutwfc = 25.0,ecutrho = 100.0,
report=1,
occupations='smearing', smearing='marzari-vanderbilt', degauss=0.05
noncolin = .true.
starting_magnetization(1) = 0.5
angle1(1) = 90.0
angle2(1) = 0.0
I need to know if there are other parameters that are more appropiate.
Thanks in advance
Pablo Hidalgo Romera
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