[Wien] lapw2.error in big system

[Peter Blaha]

>     I'm dealing with a big system(total atom 118,inequivalence atom 50), my program stopped at lapw2 and an error message was printed into lapw2.error: (PS: integration method, gauss with a small (0.002) broadening,RKmax=5.5,one k-point; It seems I can't get all valence eigenvalues in file.scf1 even Emax is 2.5Ry. I wonder we just can't fix so big system with wien2k. Who can kindly help me to have a test with my file.struct??? I will post my input to your mail.)
>
> lapw2.error:
> 'FERMI' - EFERMI OUT OF ENERGY RANGE
> 'FERMI' - STOP IN EFI
> 'FERMI' - ENERGY OF LOWER BOUND : -4.95129
> 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 0.00000
> 'FERMI' - ENERGY OF UPPER BOUND : -0.35829
> 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 500.00000
> 'FERMI' - ADD 500.00000
> 'FERMI' - SOS 0.0000.0000.0000.0000.0000.0000.0000.0000.0001.000
> 'FERMI' - NOS **************************************************
>
> What does this mean? Besides these, there is also an abnormal information in file.output2:
>

I would think you need to increase   NUME in param.inc_r/c in SRC_lapw1
and recompile. Check case.in2(c) for NE of your case.

                                      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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