NUPDOWN constraint not holding...
Posted: Tue Apr 05, 2011 12:02 am
Hello,
I am trying to constrain the total magnetic moment of a magnetic perovskite system using NUPDOWN.
I have had some success using it, but often the final magnetic moment strongly deviates from the assigned NUPDOWN. In these case, I remove any CHG, CHGCAR, and WAVECAR files and restart, but with no effect.
Are there scenarios where the NUPDOWN constraint isn't enforced?
Thank you,
Paul
I am trying to constrain the total magnetic moment of a magnetic perovskite system using NUPDOWN.
I have had some success using it, but often the final magnetic moment strongly deviates from the assigned NUPDOWN. In these case, I remove any CHG, CHGCAR, and WAVECAR files and restart, but with no effect.
Are there scenarios where the NUPDOWN constraint isn't enforced?
Thank you,
Paul