[Wien] i/O BUFFER CASE.HELP032

[Peter Blaha]

It simply tells you, that you have got ghostbands due to an s-state (L=0) of
the second atom (help032 is second atom!).

Whithout any QTL-B warning I'd rather NOT switch to the   -in1new   option!
It is NOT guaranteed that it yields "better" E-parameters in all cases, but
you might need to change some defaults , as indicated in Stefaans email.

> Dear all,
> 
>     i have performed a calculation successfully, and in order to get better
> linearization energy and LOs, i performed another calculation with the switch
> -in1new 3 , but an error happened after several scfs. the massege is listed
> bellow:
> 
> Input/Output Error 148: Invalid character
> 
>   In Procedure: outp
>        At Line: 179
> 
>      Statement: Formatted READ
>           Unit: 1002
>   Connected To: ./Fe2Ge3-auto.help032
>           Form: Formatted
>         Access: Sequential
> Records Read   : 1348
> Records Written: 0
> 
> Current I/O Buffer:
> 
>  L= 0   47.26906  ********** 27228.082********************-27308.101
>                   !
> 
> 
> End of diagnostics
> 
> and i checked the help032 file. it is true that from line 1348 a special line
> with *********** appear every 15 lines as shown bellow:
> 
>  BAND#  84  E= -1.06620  WEIGHT= 0.0188902
>  L= 0    0.00005       7.573     0.010     7.557    -7.560    -0.010
>  L= 1    0.00561       0.005     0.000     0.000     0.000     0.000
>    PX:   0.00003       0.000     0.000     0.000     0.000     0.000
>    PY:   0.00017       0.000     0.000     0.000     0.000     0.000
>    PZ:   0.00541       0.005     0.000     0.000     0.000     0.000
>  L= 2    0.00083       0.054     0.002     0.068    -0.059    -0.002
>   DZ2:   0.00000       0.002     0.000     0.002    -0.002     0.000
> DX2Y2:   0.00001       0.001     0.000     0.001    -0.001     0.000
>   DXY:   0.00010       0.001     0.000     0.001    -0.001     0.000
>   DXZ:   0.00014       0.008     0.000     0.010    -0.008     0.000
>   DYZ:   0.00058       0.042     0.001     0.054    -0.047    -0.002
>  L= 3    0.00195       0.002     0.000     0.000     0.000     0.000
>  L= 4    0.00007       0.000     0.000     0.000     0.000     0.000
>  L= 5    0.00011       0.000     0.000     0.000     0.000     0.000
>  L= 6    0.00009       0.000     0.000     0.000     0.000     0.000
>  BAND#  85  E= -0.77038  WEIGHT= 0.0188902
>  L= 0   47.26906  ********** 27228.082********************-27308.101
>  L= 1    0.00002       0.000     0.000     0.000     0.000     0.000
>    PX:   0.00000       0.000     0.000     0.000     0.000     0.000
>    PY:   0.00000       0.000     0.000     0.000     0.000     0.000
>    PZ:   0.00001       0.000     0.000     0.000     0.000     0.000
>  L= 2    0.00396      10.322     0.495    10.455   -10.143    -0.491
>   DZ2:   0.00354      10.114     0.485    10.235    -9.935    -0.481
> DX2Y2:   0.00041       0.137     0.007     0.147    -0.139    -0.007
>   DXY:   0.00000       0.016     0.001     0.016    -0.015    -0.001
>   DXZ:   0.00000       0.021     0.001     0.021    -0.021    -0.001
>   DYZ:   0.00000       0.034     0.002     0.035    -0.034    -0.002
>  L= 3    0.00068       0.000     0.000     0.000     0.000     0.000
>  L= 4    0.00157       0.001     0.000     0.000     0.000     0.000
>  L= 5    0.00064       0.001     0.000     0.000     0.000     0.000
>  L= 6    0.00146       0.001     0.000     0.000     0.000     0.000
> 
> so, what is the matter?
> 
>   thank you in advance.
> 
>   best regards,
> 
> wane
> 
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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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