Dear Ghada Aljaber,

It seems to me that you are hitting some memory limit of your machine. You have about 540 electron for 56 atoms and a quite large number of k-points. I am not sure you can run such calculation on a single machine with 1 processor. How did you run the SCF calculation? I believe you need a hpc cluster to complete this step.

There is nothing apparently wrong with your input file and no flag in the output either. So I would suggest what is the amount of memory available and monitor eventually it consumption.

All the best,

Roberto

Dr. Roberto D'Agosta ,

SCF calculation works fine, with no error massage. if I use the primitive cell parameter, Is the outcome likely to be different or incorrect?

Thank you for you answer.

Dear Ghada Aljaber ,

What do you mean ”if I use the primitive cell parameter”?

Do you mind sharing the output of the SCF calculation?

All the best,

Roberto

Dr. Roberto D'Agosta

I'm sorry, I mean the lattice parameters of the primitive cell.

Dear Ghada Aljaber ,

The unit cell and the atomic positions should be read from the output of the SCF calculation so you cannot change them in the nscf input file.

The only point I see is that you have a relatively large number of k-point between the scf and nscf calculations. Can you try to reduce the one from the nscf calculations and see if you can complete it? In the positive, you can try to increase that number further and see when the code stops. I have the idea this is a memory issue so you can test the limit of what you can do on your machine.

All the best,

Roberto

Hi Roberto D'Agosta

I tried reducing the k-point to 5 and 4 and I am still facing the same problem. I'm using virtual machine, so I think this is the cause of the problem. I will try to find another method to calculate DOS. I really appreciate your help, thank you so much.