Dear All users,
Hope many people have faced similar problem in fixed spin moment DOS
calculations
I found problem in calculating DOS in fixed spin moment calculation. The
similar question asked long before
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg00449.html
but there is no a
I believe the problem here is that you have misunderstood the role of fixed
spin moment calculations.
In some cases there may be more than one fixed-point for a spin polarized
calculator, i.e. two or more local minima with different spins. It can be
useful to try and force a particular spin state,
In a normal runsp calculation, the sequence of program steps is:
x lapw1 -up # creates vectorup and energyup
x lapw1 -dn # vectordn energydn
x lapw2 -up # calculates EF from energy up/dn and clmvalup
x lapw2 -dn # clmvaldn
After an
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