Hi all,

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