Hello Dr. M. Upadhyay

I tried to replicate your calculation, and for a NSCF calculation, a 6 6 1 k points is a very small mesh. And about your system, I can't remember what structure is this. Could you show a CIF file from it? Or a reference for this? I am asking this because I think that we can build a smaller structure with more symmetry operations, so everything can be easier. But if the structure is right, my first guess is that you increase the k points, and why did you put 1 in the 6 6 1 mesh? It's recommended that you put 1 if you had a slab, and this is not a slab.

Feel free to reply if you need help

Best regards,

Dr. Ricardo Tadeu

Many thanks Dr. Ricardo Tadeu Maia for the useful suggestion, here I have attached the .cif file. Will wait for your valuable reply.

my best regards

Hello Dr. M. Upadhyay

I made SCF and NSCF calculation, and they converged. You can modify these inputs as you want, but you have to be careful. I made this with the same prefix as SCF, so I suggest you don't make occupations different from one and another. I tried this for other structures and they crash. So, as I suggested, an 8 8 8 mesh did the job. A 6 6 6 worked also, but a 6 6 1 would be troublesome. Even if I made some things different from your input, I don't think it would give you trouble if you change.

Well, feel free to reply if you need more help.

Bests

Dr. Ricardo Tadeu

Ricardo Tadeu Maia SIr, I tried SCF and NSCF calculations as suggested by you, now i perform the SCF and NSCF calculations considering the Spin Orbit Coupling and opted for another pseudopotentials. But I am getting

---- Real-time Memory Report at c_bands before calling an iterative solver 1415 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+bkd) 196 MiB available memory on the node where the printing process lives ------------------

in the output file where I have to stop the program inbetween because it was stucked for long hours. When I removed Convergence threshold, then again after two hours I got

Primary job terminated normally, but 1 process returned a non-zero exit code. Per user-direction, the job has been aborted. -------------------------------------------------------------------------- -------------------------------------------------------------------------- mpiexec noticed that process rank 1 with PID 0 on node manisha-Inspiron-5379 exited on signal 9 (Killed).

Following pseudopotential file was used and incomplete scf.out was as follows:

Kindly check what could be the issue and possible remedy for the issue. Many thanks in advance.

Hello M. Upadhyay

I tried this input. It looks like that for these pseudopotentials, you must use non-collinear spin calculation. I don't know what this error is, but I noticed you are using verbosity=high , correct? Why do you need this?

At this very moment, I am doing SCF with this input, and damn, it's heavy. Don't use verbosity=high at first, try if this input works.