Pulkit Garg

Hi, I aim to calculate the superconducting behavior of niobium in response to an external magnetic field. From what I understand, noibium is always treated like a paramganetic metal both above and below the superconducting critical temperature. Thus, even below Tc the behavior of Nb in external magnetic field will be that of a pramagnetic material and not of superconductor in Elk? Is it possible fro Elk to treat Niobium as a superconductor below the critical temperature in Elk? If yes how can I do...

I have the same question. Is it possible to calculate the superconducting properties in Elk in the newewr versions?

Hi All, I wanted to know if it is possible to apply 2 different temperatures in the same calculation in Elk. For example lets say my initial temperature is 100K and then after performing task 0 I want to increase the temperature to 300K. Is it possible to do that in Elk? Best, Pulkit

Hi Vijay, There is a video on Youtube on 'VESTA example for Elk' by 'Vitaliy Romaka' which explains as how we can plot charge density.

I have both the issues. One with the linearization energies and other with the charge densities. I will try Iradstp and the change in species file and see what happens. Thanks Michael. Pulkit

I just realized that I also get the following warning message as well about the charge densities: Warning(rhonorm): total charge density incorrect for s.c. loop 12 Calculated : 2462.532851 Required : 2460.000000

Yes I realized about structual minimizations on reading more. I still have the issue with linearization energies. I tried 'autolinengy=true' to see what happens but I still have the same issue. I have converted the Angstroms to Bohr radius.

Hi Michael, Thanks for your interest in helping me and sorry if I am not clear in asking questions as I am new to elk still. The message regarding lineraization energies did not disappear, although I am using rgkmax 6.5 gmaxvr 20.0 Also, the above structure corresponds to a grain boundary in Nb and has been relaxed in VASP using 'ISIF=2' constraint i.e. without any change in cell volume or cell shape. But I have not fixed any such constraints in elk. Could it possible that elk is trying to relax...