My fermi energy in from OUTCAR of Nickle is E-fermi : 9.3060 XC(G=0): -13.2287 alpha+bet :-16.3890 I use INCAR System = fcc Ni ENCUT = 270 ISIF = 2 ISPIN = 2 MAGMOM = 1 EDIFF = 0.0001 KPOINTS 10x10x10 0 Monkhorst 10 10 10 0 0 0 POSCAR (The lattice constant is in the lowest energy)...

I want to replicate this paper, but somehow I cannot get the same results, most important as shown in table 1. can anyone help me with this? I have attached the INCAR file. Also, please check it. Also, if any correction is needed, please suggest them. https://www.mdpi.com/2073-4352/9/10/497 INCAR...

I am planning to use HSEO6 to calculate the band structure and DOS of a perovskite super cell. My cell has about 80 atoms. Furthermore I have also used dispersion correction and I will also have to use SOC for heavy metals. I have tried playing with ALGO = All/Damped and TIME, but still the calcu...