From NWChem
Viewed 565 times, With a total of 2 Posts
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Clicked A Few Times
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| 3:05:35 PM PST - Mon, Feb 17th 2014 |
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Hi, All
I am trying to get the charge density cube file for a large number of atoms.
dplot
LimitXYZ
-7.0 7.0 600
-7.0 8.0 600
-6.0 6.0 500
spin total
gaussian
output chargedensity.cube
end
This first error I met was"DPlot: Failed to allocate grid 0",so I increased the memory. Then I still got the error"DPlot: Failed to allocate values 0". Could anyone please tell me how to fix this problem?
regards
Philip
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Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
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Forum Vet
Threads 3
Posts 855
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| 10:52:38 AM PST - Tue, Feb 18th 2014 |
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You should decrease the number of grid points, for example
-7.0 7.0 60
-7.0 8.0 60
-6.0 6.0 50
If this modified input works, you should try to slowly increase the number of grid points until you run out of memory again
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Clicked A Few Times
Threads 3
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| 12:28:41 PM PST - Tue, Feb 18th 2014 |
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DPlot: Failed to allocate values 0
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Quote:Edoapra Feb 18th 9:52 amYou should decrease the number of grid points, for example
-7.0 7.0 60
-7.0 8.0 60
-6.0 6.0 50
If this modified input works, you should try to slowly increase the number of grid points until you run out of memory again
Thanks for your suggestion,I have tried fewer grid points before, but decreasing the number of grid points lead to bad results of total electron numbers, so at least we need to have 10 grid points/atomic unit.
philip
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