[Wien] linear energy of Re

[Peter Blaha]

> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  Re1
>           OVERALL ENERGY PARAMETER IS    0.3000
>           OVERALL BASIS SET ON ATOM IS LAPW
>           E( 1)=    0.3000
>              LAPW
>           E( 1)=   -2.3950   E(BOTTOM)=   -2.750   E(TOP)=   -2.040
>              LOCAL ORBITAL
>           E( 3)=    0.3000
>              LAPW
>           E( 3)=   -1.9550   E(BOTTOM)=   -1.970   E(TOP)=   -1.940
>              LOCAL ORBITAL
>           E( 2)=    0.3000   E(BOTTOM)=   -0.070   E(TOP)= -200.000
>              LAPW
>           E( 0)=    0.3000
>              LAPW
>
> ¡­¡­
>
> so i think maybe there is something wrong with the linear energy of Re. The following is *.in1 and *.scf2:

This is a very normal output and nothing special to worry.

> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.75214

> Prof Blaha, as you suggusted, I should try the command run_lapw -in1new2, right?

As the Fermi energy is relatively high, using -in1new might improve the
results slightly. However, I don't think it is really necessary.
When you compare energies, make sure you are using the same scheme for
both calculations.

What is your real problem ?

                                      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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