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Questions related from Nurit Manukovsky
Hello, I am trying to calculate the band structure of hematite (Fe2O3) using VASP, as done in the attached paper. My geometry relaxation and DOS calculation gave the same results as in the...
09 September 2018 2,577 3 View
Hello, I am trying to convert a primitive cell of Fe2O3 (hematite), consisting of 10 atoms, to the standard cell, consisting of 30 atoms. The data is in the POSCAR format of VASP (attached). A...
09 September 2018 7,677 6 View
