[Wien] linear energy of Re

[Peter Blaha]

My suggestion:   Just use the defaults.  run_lapw  or when EF is not near
0.5 Ry      run_lapw -in1new 2

Your struct file is not hcp Re !!!
hcp structure has 2 atoms in the unit cell, one at 1/3,2/3,1/4 and the
other at 2/3,1/3,3/4

> I wonder how to select Re linear energy automatically. Is it just execute run_lapw ¨Cin1new5, once the SCF cycle has converged, from file *.in1new I can get my desired linear energy? am I right? Is there anything else I should do? How about the ¨Cql LIMIT?
>
> The following is the Re.struct and the Re.in1new (after executing run_lapw ¨Cin1new5):
>
> Re.struct
>
> Title
>
> H   LATTICE,NONEQUIV.ATOMS:  1
>
> MODE OF CALC=RELA unit=bohr
>
>   5.215740  5.215740  8.428340 90.000000 90.000000120.000000
>
> ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
>
>           MULT= 1          ISPLIT= 4
>
> Re         NPT=  781  R0=0.00000500 RMT=    2.4000   Z: 75.0



                                      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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