kcbhamu
kcbhamu
I didn't get it. Could you please elaborate it a bit more? Regards On Sat, Jan 1, 2022, 2:25 AM Adam J. Jackson ***@***.***> wrote: > There is a DOS...
It has dos for spin-up and spin down. While band structure is for only down-spin. I need dos in accordance with the band structure only. Means, with spin-up band structure,...
I have Wien2k and Quantum Espresso files. I can share. Is there any plane to develop emc for QE in near future?
Thanks for your response. It was helpful. Is it possible to print the data in a data file with respect to the temperature and thickness of the sample?
I have removed the comment "from .scriptBandGap import bandgap" but still facing the same issue.
I used the below INCARs 1. INCAR.scf ISMEAR = 0 SIGMA = .05 IBRION = -1 2. INCAR.HSE (used WAVECAR from step 1) IBRION = -1 ISMEAR=-5 SIGMA=0.01
I used SCF k-mesh with 0.02*2pi*Ang^(-1) for SCF in both cases. Although, "zero-weighted k-points" were used for SCF and NSCF for band structure calculations while for DOS, a regular k-mesh...
I have checked the Fermi energy in both the cases, band &dos, and they differ by a small amount. I wanted to shift the doss by this difference from terminal....