Moments Disappear in Some Constrained Calculations

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HSims

Moments Disappear in Some Constrained Calculations

#1 Post by HSims » Thu Feb 01, 2007 4:10 pm

I am running noncollinear constrained moment calculations with VASP 4.6.28, and in order to convince myself that everything is as it should be, I decided to run three tests: one in which the moment lie parallel along the x direction, one along the y direction, and one along the z (the direction of the supercell is along the x [i.e. there are two unit cells in the x direction]). In the x direction, the calculation runs as it should, yielding good energies and moments. However, in the y and z directions, the calculations yield no moment in any direction, and VASP finds a much higher energy for these calculations.

Does anyone know what might cause this? I had initially suspected that it might be some issue in the CHGCAR (I typically run a collinear calculation to get a CHGCAR before starting a noncollinear one), but even without reading a CHGCAR the moments vanish. I have not been using the WAVECAR at all.
Last edited by HSims on Thu Feb 01, 2007 4:10 pm, edited 1 time in total.

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Moments Disappear in Some Constrained Calculations

#2 Post by admin » Mon Feb 12, 2007 12:39 pm

I fyou have done everything correctly, this means that the easy direction of magnetization is along x.
Last edited by admin on Mon Feb 12, 2007 12:39 pm, edited 1 time in total.

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