Hi members,
Recently I calculated electronic structure of molecule under the external electric field.
I used below input options
LDIPOL=T
IDIPOL = 3
EFIELD = magnitude of external E field
Results of eigenvalues, total energy, density of states, and total charge of each ions are consistent with my expectation.
But charge density(CHGCAR) of system under the external E field is exactly same as that of system without external E field!
Also, local potential(LOCPOT) of system under the external E field is just sum of local potential of system w/o E field and external field(sawtooth shape).
Can anybody help me???
Thanks
Charge density with external electric field
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Charge density with external electric field
Last edited by jaehyunbae on Thu May 01, 2014 6:57 am, edited 1 time in total.
Charge density with external electric field
Hello
I also get exact same band structure and charge density from with electric field and without electric field. Do you solve the issue?
zhu
I also get exact same band structure and charge density from with electric field and without electric field. Do you solve the issue?
zhu
Last edited by zhu on Sat Jun 14, 2014 5:22 pm, edited 1 time in total.