Dear users.
I tried to extract pDOS from ~.PDOS. My supercell consists of 1004 Ga and N atoms and has the shape of one unit cell in z-axis meaning a large flat supercell. The calculation was well converged.
In the fmpdos.x, I always got the same error messages. (but it works well for the simple GaN unite cell.)
Advice me please.
PDOS block in ~.fdf input. %block ProjectedDensityOfStates -20.00 10.00 0.200 500 eV %endblock ProjectedDensityOfStates
%PDOS.kgrid_Monkhorst_Pack 5 0 0 0.5 0 5 0 0.5 0 0 45 0.5 %end PDOS.kgrid_Monkhorst_Pack
fmpdos.x run --------------------------------------------------------------------------- Input file name (PDOS): FTED_gan.PDOS Output file name : BrokenN_2p Extract data for atom index (enter atom NUMBER, or 0 to select all), or for all atoms of given species (enter its chemical LABEL): 492 504 Extract data for n= ... (0 for all n ): 2 Extract data for l= ... (-1 for all l ): 1 Extract data for m= ... (9 for all m ): 9 Fail to read integer number from positions 12 through 15 of the string : <norbitals>****</norbitals>
양민호 (Yang Mino, Ph.D.) | Senior researcher|Korea Basic Science Institute |
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