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.
Some negative values in DOSCAR file
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phuongvlpt
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Some negative values in DOSCAR file
Last edited by phuongvlpt on Thu Jul 29, 2010 8:37 am, edited 1 time in total.
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jlbettis
- Jr. Member
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- Location: Raleigh, NC
Some negative values in DOSCAR file
What does your INCAR look like? also it's okay if the energy column has negative numbers.
Last edited by jlbettis on Thu Jul 29, 2010 12:15 pm, edited 1 time in total.
VASP 5.2.11
Cray XE6
Cray XE6
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phuongvlpt
- Newbie
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Some negative values in DOSCAR file
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.
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.
Last edited by phuongvlpt on Fri Jul 30, 2010 2:24 pm, edited 1 time in total.
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forsdan
- Sr. Member
- Posts: 339
- Joined: Mon Apr 24, 2006 9:07 am
- License Nr.: 173
- Location: Gothenburg, Sweden
Some negative values in DOSCAR file
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
Cheers,
/Dan
Last edited by forsdan on Fri Jul 30, 2010 2:41 pm, edited 1 time in total.
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phuongvlpt
- Newbie
- Posts: 7
- Joined: Wed Apr 28, 2010 1:24 pm
Some negative values in DOSCAR file
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.
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.
Last edited by phuongvlpt on Fri Jul 30, 2010 4:58 pm, edited 1 time in total.