File format of CHGCAR in a spin-polarized calculation
Posted: Sun Feb 14, 2016 9:02 pm
May I know the format of CHGCAR in a spin polarized calculation?
Is it that (spin-up)+(spin-down), (spin-up)-(spin-down) the most immediate factor, and then NGX, NGY, NGZ as the non-spin polarized CHGCAR?
If I am correct, non-spin polarized CHGCAR contains each charge entry within one FFT grid that alternates in terms of x, y, and z FFT grid index. Spin-polarized CHGCAR has the spin-up and down configurations alternating on each FFT grid, and then followed by the alternating x, y, and z FFT grid index. That is to say, non-spin polarized CHGCAR has only total charge density, but spin-polarized CHGCAR has both total and spin charge density.
I need to confirm this before I seperate total charge density and spin charge density for visualization.
Thank you!
Is it that (spin-up)+(spin-down), (spin-up)-(spin-down) the most immediate factor, and then NGX, NGY, NGZ as the non-spin polarized CHGCAR?
If I am correct, non-spin polarized CHGCAR contains each charge entry within one FFT grid that alternates in terms of x, y, and z FFT grid index. Spin-polarized CHGCAR has the spin-up and down configurations alternating on each FFT grid, and then followed by the alternating x, y, and z FFT grid index. That is to say, non-spin polarized CHGCAR has only total charge density, but spin-polarized CHGCAR has both total and spin charge density.
I need to confirm this before I seperate total charge density and spin charge density for visualization.
Thank you!