[Wien] DOS of AFM calculation

[Peter Blaha]

We had that in the mailing list several times:
You have a "ghostband", probably at high energy (above EF).
Check case.output2dn; adjust E-parameters (or Emax) in case.in1.

shiyaojun schrieb:
> Dear wien2k users:
>     I have run a AFM calculation, the init_lapw and SCF have been done. 
> When I calculated the DOS, the spin-up of the DOS is finished 
> successfully, but for the spin-dn,  run *x tetra -dn*, the error is :
> 
> forrtl: severe (64): input conversion error, unit 4, file /root/Desktop/WIEN2k/DyCu/DyCu.qtldn
> Image              PC        Routine            Line        Source             
> tetra              080AA1BF  Unknown               Unknown  Unknown
> tetra              080A97DF  Unknown               Unknown  Unknown
> tetra              080755E6  Unknown               Unknown  Unknown
> tetra              080533D8  Unknown               Unknown  Unknown
> tetra              08053073  Unknown               Unknown  Unknown
> tetra              08060670  Unknown               Unknown  Unknown
> tetra              0804C283  Unknown               Unknown  Unknown
> tetra              08049D91  Unknown               Unknown  Unknown
> libc.so.6          0041DDEC  Unknown               Unknown  Unknown
> tetra              08049CA1  Unknown               Unknown  Unknown
> 0.064u 0.000s 0:00.12 50.0%	0+0k 0+0io 0pf+0w
> error: command   /work/WIEN2k/tetra dntetra.def   failed
> 
> I don't know why, please give me some suggestion.
> 
> your sincerely,
> shiyaojun
> 
> 
> 
> 
> --
> Ph.D. Candidate 
> Yaojun Shi
> Department of Materials Science and Engineering
> Nanjing University of Science and Technology
> Nanjing 210094, P. R. China
> Tel/Fax: (+86 +25) 84315159
> Email: shiyaojun at 163.com <mailto:shiyaojun at 163.com>
> 
> <mailto:shiyaojun at 163.com> 
> 
> 
> 
> 
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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------