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Hi everybody.

I have a proplem with DOSCAR file.
When I calculate doping La in SrTiO3 with supercell 2x2x2, I have some negatives value of DOS in DOSCAR.
I can't explain that. What happen with my calculation?
I hope everybody can help me.

Thank you very much.

What does your INCAR look like? also it's okay if the energy column has negative numbers.

Hi
my INCAR file is:
ISTART = 1
ICHARG = 11
LREAL = .TRUE.
LWAVE = .TRUE.
LCHARG = .TRUE.
NELMDL = -12
PREC = High
ENCUT = 500
NWRITE = 2


EDIFF = 1E-04
ALGO = Fast
ISIF = 2

IBRION = -1
NSW = 0
POTIM = 0.1
EDIFFG = -0.02

ISMEAR = 1
SIGMA = 0.2
#RWIGS = 1.44 0.605 1.35
NEDOS = 1000
LORBIT = 11

What happen with my calculation? Can you help me?

Thank you very much.

Negative values (i.e. negative occupancy of the bands) often occurs due to the smearing scheme. The Methfessel-Paxton of a low order (as in your case) is a well known example where this can occur. Please either test to increase the order or test to switch to ISMEAR=-5 (which also is recommended in order to obtain an accurate DOS), to see if the occupancy changes.

Cheers,
/Dan

Hi
These are the negative values in DOSCAR file, that I obtained:
-53.068 -0.1243E-24 -0.8492E-26
-53.000 -0.2404E-22 -0.1644E-23
-52.932 -0.3680E-20 -0.2520E-21
-52.864 -0.4459E-18 -0.3058E-19
-52.796 -0.4274E-16 -0.2938E-17
-52.728 -0.3241E-14 -0.2234E-15
-52.660 -0.1940E-12 -0.1342E-13
-52.592 -0.8906E-11 -0.6192E-12
-52.524 -0.3318E-09 -0.2319E-10
-52.456 -0.9738E-08 -0.6856E-09
-52.388 -0.2250E-06 -0.1599E-07
-52.320 -0.4083E-05 -0.2937E-06
-52.252 -0.5809E-04 -0.4245E-05
-52.183 -0.6457E-03 -0.4816E-04
-52.115 -0.5580E-02 -0.4277E-03
-52.047 -0.3722E-01 -0.2960E-02
-51.979 -0.1895E+00 -0.1585E-01
-51.911 -0.7215E+00 -0.6492E-01
-51.843 -0.1969E+01 -0.1988E+00
-51.775 -0.3429E+01 -0.4320E+00
-51.707 -0.1889E+01 -0.5605E+00
-51.639 0.8645E+01 0.2749E-01
-51.571 0.3092E+02 0.2130E+01
-51.503 0.5603E+02 0.5941E+01
-51.435 0.6660E+02 0.1047E+02
-51.367 0.5402E+02 0.1415E+02

Can anybody help me?
Thank.