I am running into some trouble with a CDFT run. I have two c60 molecules and want to constrain an extra charge to only one of them. The input looks like this:
geometry noautoz noautosym
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end
basis
* library 3-21g
end
memory 1500 mb
charge -1.0
dft
xc xpbe96 cpbe96
direct
iterations 100
odft
mult 2
cdft 1 60 charge -1
end
task dft
The error occurs early...
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 47.69 47686129
Stack Space remaining (MW): 49.11 49113505
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,l s=0.0,diis 1 -4540.6409092047 -2.81D+04 2.30D-03 3.38D+00 172.6
1.94D-03 3.38D+00
CDFT multipliers:
1 -0.0233316383
iter = 9
CDFT: Unable to improve the multipliers 0
------------------------------------------------------------------------
An error occured in the Runtime Database
------------------------------------------------------------------------
------------------------------------------------------------------------
An error occured in the Runtime Database
------------------------------------------------------------------------
For more information see the NWChem manual at
http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
2:2:CDFT: Unable to improve the multipliers:: 0
(rank:2 hostname:thinc008 pid:5049):ARMCI DASSERT fail. ../../ga-5-1-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
CDFT: Unable to improve the multipliers 0
------------------------------------------------------------------------
The latter error is repeated for tasks 3-8 as well. Has anyone encountered this before?
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