Dear all,
I had a problem in running a job using the ANO-RCC basis. After running for some hours the job fails right before starting the convergence procedure with this error:
from getmem: mem. needed= 6802295 , mem. available=
6660956
texas: nerror called 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
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An error occured while computing integrals
------------------------------------------------------------------------
For more information see the NWChem manual at
http://nwchemgit.github.io/index.php/NWChem_Documentation
Is this a simple memory issue or am I doing something wrong? Has anybody had similar issues?
Is there a simple solution?
This is the input:
start Er2_anorcc
Title "Er2 LDA"
memory total 4000 mb
charge 0
...geometry...
basis spherical
Er library ano-rcc
* library ahlrichs_vtz except Er
end
dft
iterations 990
convergence energy 1.0E-6
convergence density 1.0E-5
convergence damp 90
convergence ncydp 350
grid fine
direct
noio
mulliken
print "final vectors"
end
task dft energy
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