DPlot: Failed to allocate values 0
Clicked A Few Times
3:05:35 PM PST - Mon, Feb 17th 2014
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

Forum Vet
10:52:38 AM PST - Tue, Feb 18th 2014
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

Clicked A Few Times
12:28:41 PM PST - Tue, Feb 18th 2014
DPlot: Failed to allocate values 0
Quote:Edoapra Feb 18th 9:52 am
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



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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