Applying a finite electric field
Moderators: Global Moderator, Moderator
-
- Newbie
- Posts: 1
- Joined: Thu Feb 28, 2013 9:41 am
Applying a finite electric field
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 |
| |
-----------------------------------------------------------------------------
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...
Last edited by kor1981 on Fri Jan 24, 2014 7:36 am, edited 1 time in total.
-
- Global Moderator
- Posts: 1817
- Joined: Mon Nov 18, 2019 11:00 am
Re: Applying a finite electric field
Hi,
We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.
Best wishes,
VASP