The confusing of the results of DOS calculated by cp2k (the Fermi level is not in the band gap)
zhj... at gmail.com
zhj... at gmail.com
Fri Aug 4 12:52:38 UTC 2017
Dear CP2K Users/Experts,
I was used CP2K with HSE06 and gamma point to calculate the DOS of
BaTiO3(contain 625 atoms, 19.96*19.96*20.18 A^3 ), but the results is
confused. BaTiO3 is the insulator, but the Fermi level is not in the band
gap. The system is optimized using GEO_OPT. So, can anyone tell me what's
going on?
Regards,
Zhjs
<https://lh3.googleusercontent.com/-ZMZMLng-HCc/WYRt46E__gI/AAAAAAAAAAQ/fIwVba7KR4soyj56x-TzcNlOrPfhy1_SwCLcBGAs/s1600/QQ%25E5%259B%25BE%25E7%2589%258720170804205149.png>
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