I am attempting to study metal hexacyanoferrates using VASP and have been having some issues reproducing DOS calcs from literature but I am unsure where I am going wrong. I am performing the calcs using spin polarization and GGA+U. I have tried both PBE and PBEsol pseudopotentials. All my calculations seem to converge just fine.
My current workflow is to perform a geometric optimization, followed by a single point calc, and then calculate the DOS. I can not upload the INCAR and OUTCAR files but am adding them to this google drive folder.
GOOGLE DRIVE FOLDER
My main concern is that I am missing the energy state around 2 eV. For my calculations I have K+ in the interstitial spacing, but others have shown an energy state near there with potassium as well.
My current workflow is as follows with some input parameters:
- geometry optimization
- ISTART = 0, ICHARG = 1, LWAVE = .TRUE., IBRION = 2
- Single point calc -->
A) take CONTCAR from step one and make POSCAR
B) use WAVECAR from step one to start single point calc
- ISTART = 1, ICHARG = 0, LWAVE = .FALSE., IBRION = -1, ADDGRID = .TRUE.
- DOS CALC
A) Take chargcar from step 2 to start step 3
B) CONTCAR from 2 to POSCAR for 3 (this should’nt be necessary but I do to be safe)
- no ISTART, ICHARG = 11, NEDOS=10000