Hello, I am Kim Gwan Woo, a VASP user.
We are continuing our research at Sejong University in Korea using an excellent tool VASP.
I have calculated quite a few structures, and aware that in PROCAR, tot is not always fixed to 1 or less.
But the tot value usually goes up to 1~2. I have attached the file, but I would like to specify the parts of
PROCAR that I believe are problematic.
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band 37 #energy -8.40904955 #occ. 1.00000000
ion s py pz px dxy dyz dz2 dxz x2-y2 tot
1 0.000 0.000 0.000 0.000 0.003 0.007 0.000 0.001 0.001 0.012
2 0.001 0.000 0.000 0.000 0.005 0.022 0.001 0.001 0.026 0.055
3 0.000 0.041 0.000 0.054 0.000 0.000 0.000 0.000 0.000 0.094
4 0.000 0.031 0.003 0.015 0.000 0.000 0.000 0.000 0.000 0.050
5 0.000 0.056 0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.057
6 0.000 0.077 0.002 0.113 0.000 0.000 0.000 0.000 0.000 0.192
7 0.000 0.078 0.002 0.113 0.000 0.000 0.000 0.000 0.000 0.192
8 0.000 0.056 0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.057
9 0.000 0.032 0.003 0.014 0.000 0.000 0.000 0.000 0.000 0.049
10 0.000 0.041 0.000 0.053 0.000 0.000 0.000 0.000 0.000 0.094
tot 0.001 0.410 0.011 0.363 0.008 0.029 0.001 0.002 0.027 0.852
...
band 49 #energy -1.56898845 #occ. 0.00000000
ion s py pz px dxy dyz dz2 dxz x2-y2 tot
1 0.004 0.000 0.000 0.000 0.000 0.001 0.018 0.018 0.001 0.042
2 11.608 0.000 0.000 0.000 0.007 0.002 0.000 0.000 0.000 11.618
3 0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001
4 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
5 0.000 0.000 0.003 0.001 0.000 0.000 0.000 0.000 0.004
6 0.000 0.002 0.000 0.001 0.000 0.000 0.000 0.000 0.003
7 0.000 0.002 0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.003
8 0.000 0.000 0.003 0.001 0.000 0.000 0.000 0.000 0.000 0.004
9 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
10 0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001
tot 11.613 0.005 0.007 0.005 0.008 0.003 0.018 0.018 0.001 11.677
band 50 #energy 1.29528704 #occ. 0.00000000
ion s py pz px dxy dyz dz2 dxz x2-y2 tot
1 12.378 0.000 0.000 0.000 0.005 0.001 0.001 0.001 0.000 12.386
2 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
3 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
4 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
5 0.000 0.000 0.000 0.000 0.000 0.000 0.000
6 0.000 0.000 0.000 0.000 0.000 0.000 0.000
7 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
8 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
9 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
10 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
tot 12.378 0.000 0.001 0.000 0.005 0.001 0.001 0.001 0.000 12.388
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If we look at PROCAR, we see rates going up to 11, 12.
I'm reporting this because I think it's not just a problem for projection operators.
In the Ef+4.2, 7.5eV band, we found an abnormally large occupancy rate as above.
This was not a result of a specific K-POINT, but a result of almost the entire region.
The calculation result did not come out with PBE, PBE_sv,
and LDA also got the same result when calculated with _pv.
Of course, it is a conduction band, and it is an error in the high energy band from Fermi, but it is a very confusing result.
I don't think this is a problem with any parameters of INCAR (since changing POTCAR with same INCAR solves it).
What could be the problem?
I wonder if it is possible for the occupancy of one orbital to be more than 10.
Can you give me advice on this result?