Скачать или смотреть Elk (LDA+U calculation, LDA+U(Around mean field(AMF) method))

elk.in
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tasks
0
10

! GGA-PBE
xctype
20

! spin polarized calculation
spinpol
.true.

sppath
'../../../species/'

! DOS plot setting
wplot
500 100 1 : nwplot, ngrkf, nswplot
-0.5 0.5 : wplot, Ha unit

! number of iteration
maxscl
500

! fair number of k-points
ngridk
8 8 8

! DFT+U block
! FLL double counting is used (dftu=1)
! AMF double counting is used (dftu=2)
! inpdftu=1 corresponds to provide U and J as input
! U and J are Ha unit, 1 Ha = 1/13.606 Ry = 1/27.12 eV
dft+u
2 1 : dftu, inpdftu
1 2 0.066 0.0 : is, l, U, J
2 2 0.049 0.0 : is, l, U, J

GEOMETRY.OUT(cif2cell or spacegroup)
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