I used VASP as my DFT software to do a calculation on an anti-perovskite crystal. I try to reproduce the band structure from literature which was calculated based on HSE + SOC calculation. Their result was shown below:


Source: https://www.researchgate.net/publication/264084992_Topological_Crystalline_Insulators_and_Dirac_Octets_in_Anti-perovskites


I try to redo the calculation and plot the band along the same high symmetry line, here is what I got ( My K-point mesh is a bit low, so it may not be so smooth) :

Recalculated band structure

It seems that the two graphs are qualitatively the same. But the gap at Gamma point was open up. I have no idea what kind of mistake I've made. And here is my INCAR setting in my calculation:

 #Calculation Parameter

 ISMEAR = 0 ; SIGMA = 0.05
 PREC = Normal
 ENCUT = 350
 ISPIN = 2
 MAGMOM = 15*0
 SAXIS = 0 0 1

#Electronic Relaxation

 EDIFF = 1E-05
 ALGO = Normal
 NELM = 500

#Ionic Relaxation

 IBRION = -1
 NSW = 0


 ALGO = Damped
 TIME = 0.4
 #AEXX = 0.25
  • $\begingroup$ You should give the link to the reference paper. $\endgroup$
    – Jack
    Dec 16 '20 at 4:31
  • $\begingroup$ I’ve already added the reference ! Thanks for your reminder $\endgroup$
    – JensenPang
    Dec 16 '20 at 5:12
  • $\begingroup$ You are not using the same parameters. $\endgroup$
    – Jack
    Dec 16 '20 at 5:26
  • $\begingroup$ I gave you +1 long ago, but does there need to be so much space between each line in what is now the code block? $\endgroup$ Feb 28 at 5:08
  • 1
    $\begingroup$ @Jack it would probably be enough for an answer just to point out what parameters don't match the paper. $\endgroup$
    – Tyberius
    Apr 25 at 1:24

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