Problem in PyCDT incar file

[Daniel Wu]

  Before I didn't use pycdt, I manually grep NELECT OUTCAR to determine the NELECT of the uncharged system, and then determine the NELECT value in INCAR based on the charge.
  The 3 x 3 x 3 supercell I used in the perovskite CsSnBr3 system, got a NELECT value of 909 by grep NELECT OUTCAR in a system with only one Cs vacancy defect with no charge. The NELECT value of the INCAR file generated by pycdt is 1179. I do not know why

[Steven Hartman]

Hello,

I would guess that there is a difference in the number of valence electrons treated explicitly by the POTCAR - I believe PYCDT uses the POTCARS preferred by the Materials Project, which tend to have a lot of valence electrons.

[Daniel Wu]

I guess maybe yes, the potcar I use is my own. When I run pycdt the program warns "UnknownPotcarWarning: POTCAR with symbol Br has metadata that does not match any VASP POTCAR known to pymatgen. The data in this POTCAR is known to match the following functionals: ['PBE_52', 'unvie_PBE_52', 'PBE_54']"

[Daniel Wu]

Hello，

Another problem, when I run the example CdTe with my own POTCAR through two methods, the value of NELECT for both is the same as 564. But CsSnBr3 is not the same

在2022年1月10日星期一 UTC+8 10:31:15<Steven Hartman> 写道：