[Wien] RMT parameter

Dr. B.R.Sahu sahu at matter3.ph.utexas.edu
Wed Jul 30 23:53:52 CEST 2003


Dear W2k users

1) I have a self-consistent calculation for a system of transition metal
impurity+host with nonoverlapping MT spheres.The overall system is
magnetic with finite magnetic moment on transition metal MT sphere.

I wish to use the potential/charge density of the above calculation for
almost touching TM and host MT spheres ie with larger RMT in case.struct
so that I dont have to start from scratch(saving the time) and converge to
ground state quickly- a kind of non-self consistent calculation like we do
for band structure after the self-consistent run.

Can it be done? If yes, what precaution I should take in order to run the
calculatin smoothly ie saving some files,deleting some files etc?

Also Many a times such calculations are necessary for projecting out the
lm-contribution of electronic states(partial dos) onto the "desired"  
(different than the one set for self-consistent calculation) sphere sizes.

best regards
sahu






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