[Wien] A SCF mistake

[Peter Blaha]

Most likely you will have to increase NUME in param.inc_c in SRC_lapw1 and 
recompile (I expect your NUME is 1000, but you have a larger NE (in2c).

> Dear wien users,
>     For the case of 2x2x2 supercell of GaAs doped Mn in octaheral interspace,
> I run the spin-polarized SCF calculation. But the "LAPW2 crashed!" occured
> in the process and
> .in.tmp - No such file or directory
> Cannot access .in.tmp: No such file or directory
> Cannot access .in.tmp1: No such file or directory
> 
> The uplapw2.error file:
> 
> 'FERMI' - EFERMI OUT OF ENERGY RANGE
>  'FERMI' - STOP IN EFI
>  'FERMI' - ENERGY OF LOWER BOUND                 :  -6.52283
>  'FERMI' - NUMBER OF STATES AT THE LOWER BOUND   :   0.00000
>  'FERMI' - ENERGY OF UPPER BOUND                 :   0.24178
>  'FERMI' - NUMBER OF STATES AT THE UPPER BOUND   :1000.00000
>  'FERMI' - ADD 1000.00000
>  'FERMI' - SOS 0.0000.0000.0000.0000.0000.0000.0000.0001.0000.781
>  'FERMI' - NOS **************************************************
> **  testerror: Error in Parallel LAPW2
> 
> Because of these mistakes above, the calculation didn't continue.
> Would you please give me a way to solve the problem?
> 
> Thanks any help!
> 
> 
> -- 
> =====================================================
> Mr. GuoHua Zhong
> Address:
>     Key Laboratory of Materials Physics,Institute
>     of Solid State Physics, Chinese Academy of Sciences
>     Hefei, Anhui P.O.Box 1129, 230031 P. R. China
> Telephone:
>     86-551-5591464 (Office)
> E-Mail:
>     zhgh at theory.issp.ac.cn
> 
> 
> 
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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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