Closed sharm608 closed 1 month ago
Hi Shivam,
Please see my responses below:
SPARC supports spin-polarized and spin-orbit coupling calculations for Cyclix boundary conditions. The code prints the net magnetization for the whole system. While atomic magnetization isn't currently supported, you can calculate it by partitioning the electron density using Bader analysis or other schemes.
The .dens file data is in cylindrical coordinates aligned with the FD grid specified in the .inpt file. It cannot be directly plotted in VESTA since the grids are not Cartesian.
Non-zero twist is supported for 'DCH' boundary conditions. For 'DCP', the twist is always zero as the axial direction is periodic.
Regards, Shashikant Kumar
Hi Shashikant,
Thanks for clarifications. I appreciate it.
Regards, Shivam
Hi,
I have a follow up question. Is it possible to apply external twist in the rectangular unit cell of the nanotube and use DCH boundary condition instead of DCP? For example in this case https://github.com/SPARC-X/SPARC/tree/master/tests/HfSe2_cyclix/standard rectangular unit cell is used. Will it be correct to apply external twist to it and change the boundary conditions to DCH?
Many thanks, Shivam
Hi Shivam,
Yes, you can apply an external twist to the rectangular unit cell using the TWIST_ANGLE tag and change the boundary condition to DCH.
Many thanks,
Thanks a lot Shashikant for clarification.
Hi,
I have a few questions on spin polarized calculations in Cyclix: