FFT mesh

Queries about input and output files, running specific calculations, etc.


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saswata
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FFT mesh

#1 Post by saswata » Fri Jul 20, 2007 10:31 am

Can you please tell me a bit details regarding choosing the value for NGX,NGY,NGZ?Everytime I make a run I get an error called "wrap around error must be expected" and with some instruction to set NGX(Y,Z).What is the prescription to set these values?
Last edited by saswata on Fri Jul 20, 2007 10:31 am, edited 1 time in total.
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admin
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FFT mesh

#2 Post by admin » Fri Jul 27, 2007 11:49 am

this is not an error, just an indication that the basis set might not be large enough to get accurate results.
Last edited by admin on Fri Jul 27, 2007 11:49 am, edited 1 time in total.
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