[Wien] problem encountered while calculating DOS

SENAPATI, Laxmidhar senapl at berkeley.edu
Tue Mar 29 19:51:18 CEST 2005


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
 




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