UT theoretical chemistry code forum

Hi,

Sorry to post this thread to this forum. I can not find the appropriate location.

When I use the "doslanalyze" script to calculate the d-band center of the Ni(100) surface, the obtained values are always positive, which are not consistent with the results listed in the literature. I think my calculations on the DOS is correct (The INCAR and POSCAR are appended). The results obtained by the "doslanalyze" script is also attached. Can anyone tell me what is wrong with my calculation?

Thanks in advance.

Yi-An

POSCAR
fcc (100) surface
3.55000000000000
0.5000000000000000 0.5000000000000000 0.0000000000000000
-0.5000000000000000 0.5000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 5.0000000000000000
5
Selective dynamics
Direct
0.0000000000000000 0.0000000000000000 0.0000000000000000 F F F
0.5000000000000000 0.5000000000000000 0.1000000000000014 F F F
0.0000000000000000 0.0000000000000000 0.2000000000000028 F F F
0.5000000000000000 0.5000000000000000 0.3017001896389905 T T T
0.0000000000000000 0.0000000000000000 0.3969957263425581 T T T

0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00

INCAR
general:
SYSTEM = clean (100) Ni surface
ISMEAR = -5
ALGO=V

spin:
ISPIN=2
MAGMOM = 5*1

NPAR = 1
RWIGS = 1.5

for consistence with parallel run:
NGX = 10 NGY = 10 NGZ = 72
NGXF= 18 NGYF= 18 NGZF= 140

When the command "$doslanalyze.pl d 5" is typed, I can obtain the results:

Total States: 10.9656349
Average Energy: 1.78827883144003
Standard Deviation: 0.101429293227823

hi, i think you used the old version of doslanalyze.pl, which cannot deal with the spin case. You can try to download the new version.
I used you POSCAR and INCAR to calculate the DOS, and use the new doslanalyze.pl to analyze it. I found the d-band energy is about -1.1eV.

Hi,

It works. Thank you very much.


Yi-An