[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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