The negative value in PARCHG in the spin-orbit couping (SOC) calculation
Posted: Fri Jan 29, 2010 3:32 pm
Dear Admin
I performed SOC calculations and got the band decomposed charge density. However, I found most the values in PARCHG is negative. I am wondering what's the meaning of these values and whether I made serious mistake here.
My calculations were carried out in the following steps.
1. Collinear spin polarized calculations to get converged CHGCAR using a good k-point mesh.
2. A non-scf calculation using only Gamma point with spin-orbit coupling (SOC) by setting LSORBIT=T. I get a WAVECAR here by setting LWAVE=T.
3. Read the saved WAVECAR and perform the band decomposed charge density calculation by using LPARD=T and related settings. Here I still set LSORBIT=T.
I hope you will help me to understand it.
Binghai
Germany
I performed SOC calculations and got the band decomposed charge density. However, I found most the values in PARCHG is negative. I am wondering what's the meaning of these values and whether I made serious mistake here.
My calculations were carried out in the following steps.
1. Collinear spin polarized calculations to get converged CHGCAR using a good k-point mesh.
2. A non-scf calculation using only Gamma point with spin-orbit coupling (SOC) by setting LSORBIT=T. I get a WAVECAR here by setting LWAVE=T.
3. Read the saved WAVECAR and perform the band decomposed charge density calculation by using LPARD=T and related settings. Here I still set LSORBIT=T.
I hope you will help me to understand it.
Binghai
Germany