[Wien] problem encountered while calculating DOS

[Antoine Villesuzanne]

Hi,

A label is needed for each line of case.int. (atom number, column number in 
qtl, label)



Antoine Villesuzanne
Department of Chemistry
North Carolina State University
Raleigh, NC 27695-8204
USA
Tel (+1) 919-515-8919
----- Original Message ----- 
From: "SENAPATI, Laxmidhar" <senapl at berkeley.edu>
To: <wien at zeus.theochem.tuwien.ac.at>
Sent: Tuesday, March 29, 2005 7:51 PM
Subject: [Wien] problem encountered while calculating DOS


> Hi,
>    I was trying to find DOS and I encounter the following message. Could 
> anyway tell me where I am making mistake.
>
> Thanks
>
> PGFIO-F-217/list-directed read/unit=5/attempt to read past end of file.
>  File name = 2x2x1x1-25b.int    formatted, sequential access   record = 19
>  In source file tetra.f, at line number 91
> 0.000u 0.001s 0:00.00 0.0% 0+0k 0+0io 149pf+0w
>
>
> The following levels are for the 9 atoms and from the header file of 
> case.qtlup
>
> ATOM  1  tot,0,1,PX,PY,PZ,2,DZ2,DX2Y2,DXY,DXZ,DYZ,3
>  ATOM  2  tot,0,1,PX,PY,PZ,2,DZ2,DX2Y2,DXY,DXZ,DYZ,3
>  ATOM  3  tot,0,1,PX,PY,PZ,2,DZ2,DX2Y2,DXY,DXZ,DYZ,3
>  ATOM  4  tot,0,1,PX,PY,PZ,2,DZ2,DX2Y2,DXY,DXZ,DYZ,3
>  ATOM  5  tot,0,1,PX,PY,PZ,2,DZ2,DX2Y2,DXY,DXZ,DYZ,3
>  ATOM  6  tot,0,1,PX,PY,PZ,2,DZ2,DX2Y2,DXY,DXZ,DYZ,3
>  ATOM  7  tot,0,1,PX,PY,PZ,2,DZ2,DX2Y2,DXY,DXZ,DYZ,3
>  ATOM  8  tot,0,1,PX,PY,PZ,2,DZ2,DX2Y2,DXY,DXZ,DYZ,3
>  ATOM  9  tot,0,1,PX,PY,PZ,2,DZ2,DX2Y2,DXY,DXZ,DYZ,3
>
>
> The file case.int
>
> itle
>  -7.50 0.002 2.500 0.003   EMIN, DE, EMAX, Gauss-broadening(>;de)
>    13                      NUMBER OF DOS-CASES specified below
>     0    1   total         atom, case=column in qtl-header, label
>     9    1   Co tot
>     9    2   Co s
>     9    3   Co p
>     9    4   Co
>     9    5
>     9    6
>     9    7
>     9    8
>     9    9
>     9   10
>     9   11
>     9   12
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>