[Wien] DOS for -eece or -orb

[Peter Blaha]

Just use:

x lapw2 -c -up/dn -so -p  -qtl

(-eece is used to tell the programs to calculate the HF-potential and to apply
it in lapw1/lapwso). For the DOS you will use these eigenvalues and you do not
need to specify -eece.

PS: When you want a better k-mesh or a band structure, you must use

x lapw1 -up (-band  -c -p)
x lapw1 -dn (-band -c -p)
x lapwso -up -orb  (-p)    (so that the orbital potential produced by -eece is taken
                            into account)


John Appleton schrieb:
> Dear Prof. Blaha,
> After running "runsp_lapw -i 100 -ec 0.0001 -eece -so -p", I tried to 
> compute
> the DOS using "x lapw2 -c -up/dn -so -p  -eece -qtl" but the 
> case.qtlup/dn is empty.
> How do I go about it. Also for a "runsp_lapw -i 100 -ec 0.0001 -orb -so 
> -p" what
> will be the command line to obtain case.qtlup/dn?
> Thanks
>       
> 
> 
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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