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Fixed-spin-moment (FSM) calculations

Using the script runfsm_lapw it is possible to constrain the total magnetic moment per unit cell and thus force a particular magnetic solution. This is particularly usefull for systems with several metastable (non-) magnetic solutions, where a usual calculation would not converge or the solution may depend on the starting density. You have to create 2 files case.in2up and case.in2dn and select in those files the number of electrons (NE) for up- and down-spin in order to define the desired moment of:

$\frac{(NE_{up}-NE_{dn})}{2}$




2000-04-11