Re: [Wien] DOS plots for fixed spin moment LDA+U calculations

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

Re: [Wien] DOS plots for fixed spin moment LDA+U calculations

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

[Wien] DOS plots for fixed spin moment LDA+U calculations

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