My Community

Dear,

I apologize if this question is straitforward.
I am analyzing band structures and dos and I did a simple calculation for Anatase. The program I use to vizualize the DOS is using the vasprun.xml file in which we found the DOS.
For a calculation I observed a band (#388, E~-2.77) in the OUTCAR appearing for the various kpoints, but it does not appear in the dos tag of the vasprun.xml.
See the files below, we observe band 388 at around -2.77 eV in OUTCAR but nothing in the vasprun.xml at the <dos> tag. However in the vasprun.xml we can see that the number of electron increses from 774 to 776 at around -2.77 eV.

This calculation has been performed with a monKorstPack mesh 4x4x1 with NEDOS = 2000 LORBIT = 11 and PREC = Accurate.

Thank you for your reply.

Best regards,
Pierre

Please see :
###############
OUTCAR:
###############
...
E-fermi : -2.3682 XC(G=0): -5.4675 alpha+bet : -4.7330


k-point 1 : 0.1250 0.1250 0.0000
band No. band energies occupation
...
387 -2.8969 2.00000
388 -2.7709 2.00000
389 -2.4388 2.00000
390 -1.3501 0.00000
391 -1.2175 0.00000
392 -1.0958 0.00000
...
k-point 2 : 0.3750 0.1250 0.0000
band No. band energies occupation
...
387 -2.9629 2.00000
388 -2.7687 2.00000
389 -2.3699 2.00000
390 -1.3186 0.00000
391 -1.2654 0.00000
392 -1.0606 0.00000
...
k-point 3 : -0.3750 0.1250 0.0000
band No. band energies occupation
...
387 -2.9629 2.00000
388 -2.7687 2.00000
389 -2.3699 2.00000
390 -1.3188 0.00000
391 -1.2652 0.00000
392 -1.0605 0.00000
...
k-point 4 : -0.1250 0.1250 0.0000
band No. band energies occupation
...
387 -2.8969 2.00000
388 -2.7709 2.00000
389 -2.4388 2.00000
390 -1.3502 0.00000
391 -1.2174 0.00000
392 -1.0957 0.00000
...
k-point 5 : 0.1250 0.3750 0.0000
band No. band energies occupation
...
387 -2.8972 2.00000
388 -2.7784 2.00000
389 -2.4424 2.00000
390 -1.1419 0.00000
391 -1.1337 0.00000
392 -1.0280 0.00000
...
k-point 6 : 0.3750 0.3750 0.0000
band No. band energies occupation
...
387 -2.9616 2.00000
388 -2.7745 2.00000
389 -2.3741 2.00000
390 -1.1392 0.00000
391 -1.1345 0.00000
392 -0.9879 0.00000
...
k-point 7 : -0.3750 0.3750 0.0000
band No. band energies occupation
...
387 -2.9616 2.00000
388 -2.7746 2.00000
389 -2.3741 2.00000
390 -1.1397 0.00000
391 -1.1340 0.00000
392 -0.9884 0.00000
...
k-point 8 : -0.1250 0.3750 0.0000
band No. band energies occupation
...
387 -2.8972 2.00000
388 -2.7784 2.00000
389 -2.4424 2.00000
390 -1.1422 0.00000
391 -1.1335 0.00000
392 -1.0282 0.00000
...


###############
and vasprun.xml
###############
<r> -2.9768 0.0000 772.0000 </r>
<r> -2.9652 0.0000 772.0000 </r>
<r> -2.9536 15.3368 772.6326 </r>
<r> -2.9420 15.3370 772.8103 </r>
<r> -2.9304 15.3373 772.9881 </r>
<r> -2.9188 15.3375 773.1659 </r>
<r> -2.9072 15.3378 773.3437 </r>
<r> -2.8956 0.0000 774.0000 </r>
<r> -2.8840 0.0000 774.0000 </r>
<r> -2.8724 0.0000 774.0000 </r>
<r> -2.8609 0.0000 774.0000 </r>
<r> -2.8493 0.0000 774.0000 </r>
<r> -2.8377 0.0000 774.0000 </r>
<r> -2.8261 0.0000 774.0000 </r>
<r> -2.8145 0.0000 774.0000 </r>
<r> -2.8029 0.0000 774.0000 </r>
<r> -2.7913 0.0000 774.0000 </r>
<r> -2.7797 0.0000 774.0000 </r>
<r> -2.7681 0.0000 776.0000 </r>
<r> -2.7565 0.0000 776.0000 </r>
<r> -2.7449 0.0000 776.0000 </r>
<r> -2.7333 0.0000 776.0000 </r>
<r> -2.7218 0.0000 776.0000 </r>
<r> -2.7102 0.0000 776.0000 </r>
<r> -2.6986 0.0000 776.0000 </r>
<r> -2.6870 0.0000 776.0000 </r>
<r> -2.6754 0.0000 776.0000 </r>
<r> -2.6638 0.0000 776.0000 </r>
<r> -2.6522 0.0000 776.0000 </r>
<r> -2.6406 0.0000 776.0000 </r>
<r> -2.6290 0.0000 776.0000 </r>
<r> -2.6174 0.0000 776.0000 </r>
<r> -2.6058 0.0000 776.0000 </r>
<r> -2.5942 0.0000 776.0000 </r>
<r> -2.5826 0.0000 776.0000 </r>
<r> -2.5711 0.0000 776.0000 </r>
<r> -2.5595 0.0000 776.0000 </r>
<r> -2.5479 0.0000 776.0000 </r>
<r> -2.5363 0.0000 776.0000 </r>
<r> -2.5247 0.0000 776.0000 </r>
<r> -2.5131 0.0000 776.0000 </r>
<r> -2.5015 0.0000 776.0000 </r>
<r> -2.4899 0.0000 776.0000 </r>
<r> -2.4783 0.0000 776.0000 </r>
<r> -2.4667 0.0000 776.0000 </r>
<r> -2.4551 0.0000 776.0000 </r>
<r> -2.4435 0.0000 776.0000 </r>
<r> -2.4320 14.5701 776.6266 </r>
<r> -2.4204 14.5695 776.7955 </r>
<r> -2.4088 14.5689 776.9644 </r>

The band #388 is calculated at -2.77 eV, integrated DOS jumps at -2.77 eV from 774 to 776 but no band is visible in the DOS diagram.
This means the graphics uses too coarse grid of points to make the extremely narrow band visible. Increase NEDOS or use narrower
interval of energies, or both.