The default direction for magnetic moment in a collinear calcultaiotns.
Posted: Sat May 14, 2011 10:09 am
The manual says that the default is in z-direction (the 3rd vector). Also According to the literature the first meta-stable state in DFT+U collinear calculations for UO2, the fluorite structure should be distorted such that the c-axis becomes shorter than a,b and (a=b). It is claimed that the spin in c-direction causes this contraction.
I tried to reproduce this and I got everything correct except that the contraction occurred in a-direction (the first vector) rather than the c-direction. I did not change the defaults for the the magnetic moment direction. Any hint about why I get that.
I use VASP 4.6.31 and I start my calculations from an Anti-ferromagnetic guess as it should be for UO2.
I tried to reproduce this and I got everything correct except that the contraction occurred in a-direction (the first vector) rather than the c-direction. I did not change the defaults for the the magnetic moment direction. Any hint about why I get that.
I use VASP 4.6.31 and I start my calculations from an Anti-ferromagnetic guess as it should be for UO2.