Hello,
I am running a single point on a rubrene molecule. The geometry was optimized in the neutral species, but I am running a single point on it with charge +1 and -1 and got some errors. I am not sure if it is a problem with SCF convergence in NWchem, or perhaps a problem with the machines I was running on?
This is the error of the -1 species
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -12067.7714639427 -2.08D+04 1.71D-03 2.33D+00 2289.4
1.48D-03 2.33D+00
WARNING: error on integrated density = 0.65D-07
greater than required accuracy of 0.10D-07
d= 0,ls=0.5,diis 2 -12068.0882149425 -3.17D-01 4.04D-04 9.08D-02 2461.7
3.93D-04 8.63D-02
WARNING: error on integrated density = 0.66D-07
greater than required accuracy of 0.10D-07
d= 0,ls=0.5,diis 3 -12068.1351351350 -4.69D-02 1.31D-04 3.38D-02 2698.9
1.16D-04 3.48D-02
WARNING: error on integrated density = 0.66D-07
greater than required accuracy of 0.10D-07
d= 0,ls=0.5,diis 4 -12068.1551019650 -2.00D-02 9.47D-05 8.08D-03 2901.0
8.79D-05 8.40D-03
WARNING: error on integrated density = 0.66D-07
greater than required accuracy of 0.10D-07
d= 0,ls=0.5,diis 5 -12068.1650635412 -9.96D-03 7.32D-05 3.25D-03 3055.9
6.96D-05 3.35D-03
WARNING: error on integrated density = 0.67D-07
greater than required accuracy of 0.10D-07
d= 0,ls=0.5,diis 6 -12068.1717681063 -6.70D-03 6.88D-05 1.72D-03 3294.5
6.59D-05 1.68D-03
WARNING: error on integrated density = 0.67D-07
greater than required accuracy of 0.10D-07
d= 0,ls=0.5,diis 7 -12068.1771293039 -5.36D-03 5.42D-05 1.14D-03 3504.1
4.86D-05 1.03D-03
WARNING: error on integrated density = 0.67D-07
greater than required accuracy of 0.10D-07
d= 0,ls=0.5,diis 8 -12068.1806017421 -3.47D-03 5.82D-05 7.56D-04 3699.2
5.40D-05 7.03D-04
WARNING: error on integrated density = 0.67D-07
greater than required accuracy of 0.10D-07
d= 0,ls=0.5,diis 9 -12068.1835184527 -2.92D-03 4.37D-05 5.90D-04 3958.5
3.94D-05 5.63D-04
WARNING: error on integrated density = 0.67D-07
greater than required accuracy of 0.10D-07
d= 0,ls=0.5,diis 10 -12068.1853915968 -1.87D-03 4.04D-05 4.15D-04 4163.4
3.68D-05 3.94D-04
0:Terminate signal was sent, status=: 15
(rank:0 hostname:node1193 pid:54957):ARMCI DASSERT fail. signaltrap.c:SigTermHandler():463 cond:0
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