Hello,
I have set up a spin-resolved calculation for a f-electron containing system. The total DOS and the lm-decomposed DOS have been calculated respectively (PAW calculation).
The sum of the lm-decomposed DOS (s,p,d,f, spin-up and spin-down) was found to be greatly smaller than the total DOS. (roughly a fraction of 0.6/1.0). Could someone please explain this difference to me? and how can I get a "reasonable" lm-decomposed DOS?
If RWIG is set manually in INCAR, could this difference be minimized/eliminated?
Thank you for your advice.
Howard Sheng
lm-decomposed DOS
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hwsheng
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lm-decomposed DOS
Last edited by hwsheng on Mon Jun 12, 2006 9:53 pm, edited 1 time in total.
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lm-decomposed DOS
Most probably, the difference of the sums of the local partial DOSs and the total DOS is due to the difference of the sum of the volumes of the 'atomic spheres' and the total volume of the cell.
concerning RWIGS: is you want to set it explicietely in INCAR, please set LORBIT<10 as well, because otherwise the pre-defined values of POTCAR are taken, irrespective of the value you specify in INCAR.
concerning RWIGS: is you want to set it explicietely in INCAR, please set LORBIT<10 as well, because otherwise the pre-defined values of POTCAR are taken, irrespective of the value you specify in INCAR.
Last edited by admin on Tue Jun 13, 2006 7:42 am, edited 1 time in total.