| 1:29:59 PM PDT - Tue, Jul 17th 2012 |
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I believe this may have been a bug in NWChem 6.0 that got fixed in the latest release. Could you please try 6.1?
Bert
Quote:Martijn Jul 17th 3:47 pmHi,
Okay. This is my input deck for the restart:
restart min
basis
C library 6-31G**
H library 6-31G**
end
dft
xc xcamb88 1.00 lyp 0.81 vwn_5 0.19 hfexch 1.00
cam 0.33 cam_alpha 0.19 cam_beta 0.46
direct
iterations 100
ODFT
MULT 2
end
cosmo
dielec 2.3
end
TASK DFT ENERGY
Where I essentially removed the coordinates and the charge line.
No I didn't use the permanent_dir variable. All files get written to the work directory in which the calculations runs on our Cray XE6.
Thanks in advance,
Martijn |