Last band in my calculation is occupied
Posted: Mon Dec 14, 2015 1:20 pm
I am doing a simulation of a solvated molecule. The number of electrons is 1078 and the calculation is non spin polarized, so the number of occupied bands should be exactly 539 with 2 electrons in each since the system is closed shell. I have checked that the geometries are reasonable etc. I am seeing very strange behavior, from the list band occupancies:
As you can see, the last 3 bands are out of order and this messes up the occupancies of the other bands as well. I am using the ALGO = fast tag. This is my INCAR:
Could someone please explain to me what I'm doing wrong to induce this strange behavior?
Code: Select all
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535 -3.1926 2.00000
536 -3.1896 2.00000
537 -2.0266 1.93484
538 -1.9933 1.81429
539 -1.8666 0.25087
540 0.9179 0.00000
541 1.0167 0.00000
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739 7.6158 0.00000
740 7.6457 0.00000
741 7.6730 0.00000
742 1.7514 0.00000
743 6.3634 0.00000
744 -5.5186 2.00000
Code: Select all
ISTART = 0
PREC = Normal
ENCUT = 600
ISMEAR = -1 ; SIGMA = 0.030
ISYM = 0
IBRION = 2
ISIF = 2
NSW = 1
EDIFF = 1.E-05
LCHARG = .FALSE.
LWAVE = .FALSE.
LPLANE = .FALSE.
NPAR = 8
LSCALU = .FALSE.
ALGO = fast
ISPIN = 1