Applying a finite electric field
Posted: Fri Jan 24, 2014 7:36 am
Dear vasp users,
when i apply a finite electric field in VASP 5.2.2, it always show below warning!
even i calculated insulator materials and electric field is small enough, it always show this warning and calculation is stopped.
in INCAR:
EFIELD_PEAD = 0.0 0.0 0.01.
What should i do? help me please.
Thank you.
CHECK_OCCUPATIONS: ERROR, system is not insulating.
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| One or more components of EFIELD_PEAD is too large for comfort, in all |
| probability you are too near to the onset of Zener tunneling. |
| |
| e |E dot A_1| = 0.00000 > 1/10 E_g/N_1 = -0.02424 |
| e |E dot A_2| = 0.00000 > 1/10 E_g/N_2 = -0.02424 |
| e |E dot A_3| = 0.05430 > 1/10 E_g/N_3 = -0.02424 |
| |
| Possible SOLUTIONS: |
| ) choose a smaller electric field |
| ) use a less dense grid of k-points |
| |
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gam= 0.000 g(H,U,f)= 0.252E-07 0.106E-30 0.649E-24 ort(H,U,f) = 0.000E+00 0.000E+00 0.000E+00
SDA: 1 -0.432876615112E+02 -0.43288E+02 -0.10073E-07 960 0.252E-07 0.000E+00
gam= 0.382 g(H,U,f)= 0.996E-07 0.452E-08 0.120E-10 ort(H,U,f) = 0.129E-07 0.128E-24 0.303E-19
DMP: 2 -0.432876610109E+02 0.50029E-06 -0.43617E-07 960 0.104E-06 0.129E-07
gam= 0.382 g(H,U,f)= 0.277E-07 0.200E-08 0.756E-11 ort(H,U,f) = 0.535E-07 0.299E-08 0.952E-11
DMP: 3 -0.432876610631E+02 -0.52235E-07 -0.20523E-07 960 0.297E-07 0.565E-07
gam= 0.382 g(H,U,f)= 0.384E-08 0.486E-09 0.373E-11 ort(H,U,f) = 0.116E-07 0.152E-08 0.786E-11
DMP: 4 -0.432876610919E+02 -0.28741E-07 -0.37325E-08 960 0.433E-08 0.131E-07
gam= 0.382 g(H,U,f)= 0.205E-08 0.608E-10 0.160E-11 ort(H,U,f) =-0.128E-08 0.332E-09 0.441E-11
DMP: 5 -0.432876610999E+02 -0.80125E-08 -0.70057E-09 960 0.211E-08-0.942E-09
final diagonalization
CHECK_OCCUPATIONS: ERROR, system is not insulating.
CHECK_OCCUPATIONS: ERROR, system is not insulating.
CALC_POLARIZATION: ERROR, system is not insulating, skipping...
when i apply a finite electric field in VASP 5.2.2, it always show below warning!
even i calculated insulator materials and electric field is small enough, it always show this warning and calculation is stopped.
in INCAR:
EFIELD_PEAD = 0.0 0.0 0.01.
What should i do? help me please.
Thank you.
CHECK_OCCUPATIONS: ERROR, system is not insulating.
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| One or more components of EFIELD_PEAD is too large for comfort, in all |
| probability you are too near to the onset of Zener tunneling. |
| |
| e |E dot A_1| = 0.00000 > 1/10 E_g/N_1 = -0.02424 |
| e |E dot A_2| = 0.00000 > 1/10 E_g/N_2 = -0.02424 |
| e |E dot A_3| = 0.05430 > 1/10 E_g/N_3 = -0.02424 |
| |
| Possible SOLUTIONS: |
| ) choose a smaller electric field |
| ) use a less dense grid of k-points |
| |
-----------------------------------------------------------------------------
gam= 0.000 g(H,U,f)= 0.252E-07 0.106E-30 0.649E-24 ort(H,U,f) = 0.000E+00 0.000E+00 0.000E+00
SDA: 1 -0.432876615112E+02 -0.43288E+02 -0.10073E-07 960 0.252E-07 0.000E+00
gam= 0.382 g(H,U,f)= 0.996E-07 0.452E-08 0.120E-10 ort(H,U,f) = 0.129E-07 0.128E-24 0.303E-19
DMP: 2 -0.432876610109E+02 0.50029E-06 -0.43617E-07 960 0.104E-06 0.129E-07
gam= 0.382 g(H,U,f)= 0.277E-07 0.200E-08 0.756E-11 ort(H,U,f) = 0.535E-07 0.299E-08 0.952E-11
DMP: 3 -0.432876610631E+02 -0.52235E-07 -0.20523E-07 960 0.297E-07 0.565E-07
gam= 0.382 g(H,U,f)= 0.384E-08 0.486E-09 0.373E-11 ort(H,U,f) = 0.116E-07 0.152E-08 0.786E-11
DMP: 4 -0.432876610919E+02 -0.28741E-07 -0.37325E-08 960 0.433E-08 0.131E-07
gam= 0.382 g(H,U,f)= 0.205E-08 0.608E-10 0.160E-11 ort(H,U,f) =-0.128E-08 0.332E-09 0.441E-11
DMP: 5 -0.432876610999E+02 -0.80125E-08 -0.70057E-09 960 0.211E-08-0.942E-09
final diagonalization
CHECK_OCCUPATIONS: ERROR, system is not insulating.
CHECK_OCCUPATIONS: ERROR, system is not insulating.
CALC_POLARIZATION: ERROR, system is not insulating, skipping...