From NWChem
Viewed 1004 times, With a total of 1 Posts
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Gets Around
Threads 27
Posts 51
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| 3:48:34 PM PDT - Fri, Nov 1st 2013 |
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Dear all, I have two questions.
One is whether there is dispersion correction in plane wave with pbe functional since I am trying to calculate adsorbed molecules in zeolite
Second is how do I determine the cutoff in plane wave? I know it's a long question and generic procedure in other codes is converging some parameter. but most of the times for certain pseudopotentials there is a fine cutoff value given where convergence is sufficient. Is there such a value for the pseudopotentials in nwchem?
thanks
Jonas
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Gets Around
Threads 27
Posts 51
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| 5:04:58 PM PDT - Fri, Nov 1st 2013 |
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I did some convergence tests. it's quite unclear from them which value would be useful as convergence doesn;t end. surely time increases significantly
cutoff E deltaE time
30 -432.514982 0.82
40 -432.558729 -0.043747 1.59
50 -432.786550 -0.227821 2.25
60 -432.917514 -0.130964 3.04
70 -432.945404 -0.027889 4.17
80 -432.947262 -0.001859 5.32
90 -432.948467 -0.001205 6.56
100 -432.950286 -0.001819 7.88
110 -432.951212 -0.000925 9.41
120 -432.951423 -0.000211 11.02
130 -432.951420 0.000003 19.53
140 -432.951478 -0.000058 22.69
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