From NWChem
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Just Got Here
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| 1:27:30 PM PDT - Thu, Apr 16th 2015 |
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Dear All,
I am benchmarking different options for running some DFT claculations and having access to large memory machines my intention is t run some fully incore calculations. For the example benchmark I am using (a C60) molecule, no matter the basis set, converges nicely in a few iterations in direct mode but when run incore fails miserably to reach convergence. I attach the two input files below. Is it possible that the starting guess is somehow different for the two? Any insight will be grately appreciated.
I am running branch 6.5 revision 26243
Cheers,
Cristián
INCORE
title "C60"
memory 2000 mw
- print low
echo
start C60
geometry "system" units angstroms nocenter noautoz noautosym noprint
load format xyz "C60.xyz"
end
set geometry "system"
basis "ao basis"
* library 3-21G
end
basis "cd basis"
* library "DGauss A1 DFT Coulomb Fitting"
end
dft
xc xpbe96 cpbe96
semidirect memsize 1500000000 filesize 0
end
task dft energy
DIRECT
title "rubish"
memory 2000 mw
- print low
echo
start C60
geometry "system" units angstroms nocenter noautoz noautosym noprint
load format xyz "C60.xyz"
end
set geometry "system"
basis "ao basis"
* library 3-21G
end
basis "cd basis"
* library "DGauss A1 DFT Coulomb Fitting"
end
dft
print low "convergence"
xc xpbe96 cpbe96
direct
end
task dft energy
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