| 2:09:14 PM PST - Thu, Feb 20th 2014 |
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I am trying to run the pspw_dplot task in my job for a Platinum dimer situated in the center of a supercell (20x20x20 angstroms) with coordinates Pt1(8.08723, 10.000, 13.73062) and Pt2(10.00, 11.91277, 13.73062) to obtain a total density cube file. The resulting cube file that is generated is only that of a shifted coordinate system in which the center of my super cell (10, 10, 10 angstroms) is set to (-10, -10, -10 angstroms) which results in shifting the location of my Pt atoms. Is there any way that I can turn this off and just compute the total density within my supercell with out shifting the coordinates? See below for the first few lines of the output of the cube file:
molecule
SCF Total Density
2 -18.897260 -18.897260 -18.897260
80 0.472431 0.000000 0.000000
80 0.000000 0.472431 0.000000
80 0.000000 0.000000 0.472431
78 78.000000 15.282649 18.897260 -11.847410
78 78.000000 18.897260 -15.282649 -11.847410
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