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6:27 AM
thaw
 
 
15 hours later…
9:04 PM
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Q: Calculating the band structure of $Bi_2 Se_3$ with spin orbit coupling

PHyI would like to simulate $Bi_2 Se_3$ using a DFT calculation on VASP. However, it seems I am not able to get a result; the electronic steps take $\sim \infty$ of time to complete. Here are the details of my input. INCAR file: System = bi2se3 soc calculation -- SCF ISMEAR = 0 SIGMA = 0.2 EDIFF ...

 

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