Accurate DOS/ISMEAR=-5
Posted: Wed Apr 19, 2006 10:11 pm
Dear all,
I experienced some troubles when computing DOS with ISMEAR=-5.
Here is an extract of a DOSCAR :
1.598 0.0000E+00 0.0000E+00 0.2000E+03 0.2000E+03
1.744 0.0000E+00 0.0000E+00 0.2000E+03 0.2000E+03
1.890 0.0000E+00 0.0000E+00 0.2020E+03 0.2000E+03
2.036 0.0000E+00 0.0000E+00 0.2020E+03 0.2000E+03
2.182 0.0000E+00 0.0000E+00 0.2040E+03 0.2000E+03
2.328 0.0000E+00 0.0000E+00 0.2040E+03 0.2000E+03
As you see, the number of alpha electrons increases (4th column) while the corresponding DOS (2nd column) remains null...
I carried out the same calculation with ISMEAR=1 and I didn't have this problem. The integration is correct, the error is in the DOS column.
It is a spin polarized calculation with USPP pseudos and vasp 4.6.26
Thank you for your help...
<span class='smallblacktext'>[ Edited ]</span>
I experienced some troubles when computing DOS with ISMEAR=-5.
Here is an extract of a DOSCAR :
1.598 0.0000E+00 0.0000E+00 0.2000E+03 0.2000E+03
1.744 0.0000E+00 0.0000E+00 0.2000E+03 0.2000E+03
1.890 0.0000E+00 0.0000E+00 0.2020E+03 0.2000E+03
2.036 0.0000E+00 0.0000E+00 0.2020E+03 0.2000E+03
2.182 0.0000E+00 0.0000E+00 0.2040E+03 0.2000E+03
2.328 0.0000E+00 0.0000E+00 0.2040E+03 0.2000E+03
As you see, the number of alpha electrons increases (4th column) while the corresponding DOS (2nd column) remains null...
I carried out the same calculation with ISMEAR=1 and I didn't have this problem. The integration is correct, the error is in the DOS column.
It is a spin polarized calculation with USPP pseudos and vasp 4.6.26
Thank you for your help...
<span class='smallblacktext'>[ Edited ]</span>