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[求助]
计算Cu2Se能带时候出现问题,求解 已有1人参与
计算出来能带与文献相差较大,求解原因。贴上INCAR
SYSTEM = Cu2 Se1
ENCUT = 400
ISTART = 1 ; ICHARG = 11
#ISMEAR = -5 ;
NBANDS = 90
PREC = Accurate
LWAVE = .FALSE.
POSCAR
Cu2 Se1
1.00000000000000
5.8326874156931918 0.0000000000000000 0.0000000000000000
0.0000000000000000 5.8326874156931918 0.0000000000000000
-0.0000000000000000 -0.0000000000000000 5.8326874156931918
Se Cu
4 8
Direct
-0.0000000000000000 0.0000000000000000 -0.0000000000000000
-0.0000000000000000 0.5000000000000000 0.5000000000000000
0.5000000000000000 0.0000000000000000 0.5000000000000000
0.5000000000000000 0.5000000000000000 0.0000000000000000
0.2500000000000000 0.2500000000000000 0.2500000000000000
0.7500000000000000 0.7500000000000000 0.7500000000000000
0.7500000000000000 0.7500000000000000 0.2500000000000000
0.2500000000000000 0.2500000000000000 0.7500000000000000
0.7500000000000000 0.2500000000000000 0.7500000000000000
0.2500000000000000 0.7500000000000000 0.2500000000000000
0.2500000000000000 0.7500000000000000 0.7500000000000000
0.7500000000000000 0.2500000000000000 0.2500000000000000
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
![计算Cu2Se能带时候出现问题,求解]()
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