Total DOS is missing electrons
Posted: Sun Jul 22, 2018 10:54 pm
Sometimes the DOS columns in the DOSCAR seem to be missing electrons. Below is one example. There are six electrons with energies around -50 eV, as can be seen from the total DOS in columns 4 and 5. The DOS shown in columns 2 and 3, however, is zero. This calculation was run on vasp.5.3.5 with IBRION = -1 and ISMEAR = -5.
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-50.272 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-50.202 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-50.132 0.0000E+00 0.0000E+00 0.2000E+01 0.2000E+01
-50.062 0.0000E+00 0.0000E+00 0.4000E+01 0.4000E+01
-49.992 0.0000E+00 0.0000E+00 0.6000E+01 0.6000E+01
-49.922 0.0000E+00 0.0000E+00 0.6000E+01 0.6000E+01