Dear siesta users:
I've generated the RHO file and try to do 3d-plots of charge densities
by using GRID2CUBE in the Util/. But an unexpected error occured when
running grid2cube, with the following:
Reading grid data from file pbtio3.RHO
forrtl: severe (45): keyword value error in OPEN statement, unit 1, file
"Unknown"
Image PC Routine Line
Source
grid2cube 000000000044947F Unknown Unknown Unknown
grid2cube 000000000044795E Unknown Unknown Unknown
grid2cube 000000000042C73A Unknown Unknown Unknown
grid2cube 00000000004060DE Unknown Unknown Unknown
grid2cube 0000000000405D3F Unknown Unknown Unknown
grid2cube 000000000040A9E9 Unknown Unknown Unknown
grid2cube 0000000000402BE3 Unknown Unknown Unknown
grid2cube 000000000040266A Unknown Unknown Unknown
libc.so.6 00000038E491C4BB Unknown Unknown Unknown
grid2cube 00000000004025AA Unknown Unknown Unknown
Dose anyone konw why this happens. Thanks a lot in advance.
PS. the grid2cube, main input file, *.rho and *. xv files are attached.
--
Best regards.
-------------------------------------------------------------------------------------
Liu, Yong, Ph D
Institute of Inorganic Materials,
Department of Materials Science and Engineering,
Zhejiang University,PR China
pbtio3 rho 0.0 0.0 0.0 2 unformated
grid2cube
Description: Binary data
pbtio3.RHO
Description: Binary data
7.355362334 0.000000000 0.000000000 0.000000000
0.000000000 0.000000000
0.000000000 7.355362334 0.000000000 0.000000000
0.000000000 0.000000000
0.000000000 0.000000000 7.355362334 0.000000000
0.000000000 0.000000000
5
1 82 0.000000004 0.000000002 0.000000001
0.000000002 0.000000001 0.000000001
2 22 3.677681166 3.677681146 3.677681165
-0.000000001 -0.000000011 -0.000000001
3 8 -0.000000041 3.677681184 3.677681160
-0.000000021 0.000000009 -0.000000004
3 8 3.677681142 -0.000000048 3.677681146
-0.000000012 -0.000000024 -0.000000011
3 8 3.677681157 3.677681167 -0.000000074
-0.000000005 0.000000000 -0.000000037
