Differences between vasp5.4.4 and vasp6.2.1
Posted: Tue Oct 04, 2022 6:10 am
Dear all:
I tried to use the vasp5.4.4 and vasp6.2.1 versions respectively to consider the U value(hubbard) and SOC effect, and then calculated the GW. After comparing the output file, I found that the response function and the micro dielectric matrix were normal, but there was a difference between the inverted dielectric matrix and the shielded coulomb potential. So I was very curious whether the version caused the difference? The following is the difference between the shielded Coulomb potential I compared. I thought it was the difference between the Intel linear algebra library and the Intel linear algebra library. After testing, I found that the reason was ruled out.
Best Wishes!
Quxiao
I tried to use the vasp5.4.4 and vasp6.2.1 versions respectively to consider the U value(hubbard) and SOC effect, and then calculated the GW. After comparing the output file, I found that the response function and the micro dielectric matrix were normal, but there was a difference between the inverted dielectric matrix and the shielded coulomb potential. So I was very curious whether the version caused the difference? The following is the difference between the shielded Coulomb potential I compared. I thought it was the difference between the Intel linear algebra library and the Intel linear algebra library. After testing, I found that the reason was ruled out.
Best Wishes!
Quxiao