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Questions related from Abdullahi Usman
📷 what cause Davidson diagonalization with overlap in nscf calculation using qunatum expresso in DFT?
18 December 2023 644 0 View
#!/bin/bash #SBATCH --qos=cu_hpc #SBATCH --partition=cpugpu #SBATCH --job-name=relax04 #SBATCH --output=relax04.txt #SBATCH --nodes=1 #SBATCH --ntasks=1 #SBATCH --cpus-per-task=8 #SBATCH...
28 November 2023 8,436 0 View
I intended to calculate the bandgap of TiO2. According to the literature, to obtain a bandgap in DFT close to the experimental value, it has to be incorporated with the Hubbard potential. However,...
26 November 2023 7,986 3 View
what is the rotational matrix that can be used to export the TiO2 to 101 plane
22 October 2023 5,603 0 View
Dear all' I'm looking how calculate the effective density of states of ELT of pure TiO2 and the TIO2 doped with cobalt (TIO2-Co) and TIO2 doped with Lithium (TIO2-Li).
17 August 2023 5,219 4 View
