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Hello, sir! I am working on a large molecule of LDH/semiconductor. First, I calculated the SCF separately using RESCU. After this was completed, I wanted to calculate the density of states (DOS) and band structure in DFPT using RESCU. The calculation process is encountering issues. In the SCF calculation, I selected GGA_PBE for the exchange-correlation because, earlier in the SCF calculation, I had chosen GGA_PBE, whereas in your video, you selected LDA_PW. Could this difference be the reason for my calculation issues? Please guide me.
Hi, I want to calculate NEB using device studio. I have created one project and import initial structure in it. If I import final structure in the same folder. Task menu take this as initial structure and give error, final structure is missing. Can you please guide how to import final and initial structures for NEB calculations
Sir, How can we get the electrical and semi conducting data and also when we activate interface .. the trap density and all data how can we get? Please, if possible, reply.
