Hi everybody
I have been trying to do DFT+U calculations for UO2 system but it didnt give the same results wtih literature. Here are my input files for band structure calculation.
First SC step:
POSCAR
UO2_work
5.51
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0
1 2
Selective Dynamics
Direct
0.0 0.0 0.0 f f f
0.25 0.25 0.25 f f f
0.75 0.75 0.75 f f f
INCAR
SYSTEM = UO2_BULK
ISTART = 0
ICHARGE= 1
PREC = HIGH
ISMEAR = -5
NPAR = 1
LDAU = .TRUE.
LDAUL = 3 -1
LDAUU = 4.5 0
LDAUJ = 0.51 0
LMAXMIX = 6
LASPH = .TRUE.
KPOINTS
kpoints
0
Gamma
6 6 6
0 0 0
I copied the CHGCAR and WAVECAR to a second step NSC calculation and did the 2. step calculation with these INCAR and KPOINTS .
INCAR:
SYSTEM = UO2_BULK
ISTART = 0
ICHARGE= 11
PREC = HIGH
ISMEAR = 0
NPAR = 1
LDAU = .TRUE.
LDAUL = 3 -1
LDAUU = 4.5 0
LDAUJ = 0.51 0
LMAXMIX = 6
LASPH = .TRUE.
KPOINTS
k-points along high symmetry lines
10 ! 10 intersections
Line-mode
rec
0 0 0 ! gamma
0.5 0 0.5 !X
0.5 0 0.5 !X
0.5 0.5 0.5 ! L
0.5 0.5 0.5 ! L
0.5 0.25 0.75 !W
0.5 0.25 0.75 !W
0 0 0 ! gamma
It should give a band gap around 1.8 eV according to literature but this calculation gives the result as metallic.
So can anybody tell me please where my mistake is.
thank you all.
energy band calculation (error in results)
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ccccc
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energy band calculation (error in results)
Last edited by ccccc on Mon May 13, 2013 1:42 pm, edited 1 time in total.
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support_vasp
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Re: energy band calculation (error in results)
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