Re: [Wien] spin-polarized calculations

Thanks, it's working now! case.scfm and other files do look like spin-polarized. But is it normal that there is a small jump in energy: :ENE : ** TOTAL ENERGY IN Ry = -386334.44392673 :ENE : ** TOTAL ENERGY IN Ry = -386334.44396356 :ENE : ** TOTAL ENERGY IN

Re: [Wien] spin-polarized calculations

is there a way to use files from a converged non-magnetic calculation in a new spin-polarized calculation (but with no spin-polarization, of course)? I tried the following: 1) run_lapw 2) cp case.vector case.vectorup(dn)    cp case.energy case.energyup(dn)    cp case.vsp case.vspup(dn)    c

[Wien] spin-polarized calculations

Dear wien2k community, is there a way to use files from a converged non-magnetic calculation in a new spin-polarized calculation (but with no spin-polarization, of course)? I tried the following: 1) run_lapw 2) cp case.vector case.vectorup(dn) cp case.energy case.energyup(dn) cp case.v