spin-polarised density of states
Posted: Mon Oct 28, 2013 7:16 pm
Hello!
I have a spin-polarised calculation for which I am trying to plot DOS. I just have a question regarding how the separated spin up and down is treated when plotting for example with grace. Should I consider the sum of spin (up+down) DOS (column 2+3) or just spin up or just spin down?! the DOSCAR file will look like for instance:
64 64 1 0
0.8800000E+01 0.8258241E-09 0.8258241E-09 0.8258241E-09 0.5000000E-15
1.000000000000000E-004
CAR
CrN_DOS_300K
20.00000000 -20.00000000 3001 7.81776199 1.00000000
-20.000 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-19.987 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-19.973 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-19.960 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-19.947 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
...
in which :
energy DOS(up) DOS(dwn) integrated DOS(up) integrated DOS(dwn)
respectively.
I have a spin-polarised calculation for which I am trying to plot DOS. I just have a question regarding how the separated spin up and down is treated when plotting for example with grace. Should I consider the sum of spin (up+down) DOS (column 2+3) or just spin up or just spin down?! the DOSCAR file will look like for instance:
64 64 1 0
0.8800000E+01 0.8258241E-09 0.8258241E-09 0.8258241E-09 0.5000000E-15
1.000000000000000E-004
CAR
CrN_DOS_300K
20.00000000 -20.00000000 3001 7.81776199 1.00000000
-20.000 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-19.987 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-19.973 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-19.960 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-19.947 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
...
in which :
energy DOS(up) DOS(dwn) integrated DOS(up) integrated DOS(dwn)
respectively.