SWATI PATHAK

I am naïve in the band structure calculations and face challenges in obtaining the density of unoccupied states up to 30 eV. I have considered the antisite disordered cubic structure of Co2MnAl (swapping the atomic positions) for the calculation. Firstly, nonmagnetic calculations were performed. For magnetic calculation, I used the state. out from nonmagnetic calculation. In both nonmagnetic and magnetic calculation, I encountered the 2 and 17 warnings respectively stating, “could not find linearization...

I am naïve in band structure calculations and face challenges in obtaining the density of unoccupied states up to 30 eV. I have considered the antisite disordered cubic structure of Co2MnAl (swapping the atomic positions) for the calculation. Firstly, nonmagnetic calculations were performed. For magnetic calculation, I used the state. out from nonmagnetic calculation(elk file attached). In both nonmagnetic and magnetic calculation, I encountered the 2 and 17 warnings respectively stating, “could...

Dear Andrew, Thank you for your response and pointing that out.

I am naïve in Band structure calculations and face challenges in obtaining the density of unoccupied states up to 30 eV. I have considered the antisite disordered cubic structure of Co2MnAl (swapping the atomic positions) for the calculation. Firstly, nonmagnetic calculations were performed. For magnetic calculation, I used the state. out from nonmagnetic calculation(elk file attached). In both nonmagnetic and magnetic calculation, I encountered the 2 and 17 warnings respectively stating, “could...

I am naïve in Band structure calculations and face challenges in obtaining the density of unoccupied states up to 30 eV. I have considered the antisite disordered structure of Co2MnAl (swapping the atomic positions) for the calculation. Firstly, nonmagnetic calculations were performed. For magnetic calculation, I used the state. out from nonmagnetic calculation(elk file attached). In both nonmagnetic and magnetic calculation, I encountered the 2 and 17 warnings respectively stating, “could not find...