Dear developers and users of nwchem,
Please give me some advice on how to solve my problem. I think it is due to tce section... but not really sure.
I got an error while i was running the " task tce energy" job for bare Scandium neutral atom but as a quartet at CCSD(T)/aug-cc-pVTZ level of theory. I need to compute the energies for doublet, quartet, sextet and octet spin states. For doublet, which suppose to be the ground state the job goes well. The problem appears for the other spin states.
This is my input file and error at the bottom:
echo
start Sc
title "Sc, CCSD(T)/aug-cc-pVTZ "
memory stack 2000 mb heap 100 mb global 2000 mb noverify
charge 0
geometry
Sc 0.00000000 0.00000000 0.00000000
end
basis spherical
Sc library aug-cc-pvdz
end
scf
quartet ; rohf
end
tce
freeze atomic
ccsd(t)
maxiter 1100
diis 3
lshift 0.2
thresh 1.0d-5
tilesize 20
attilesize 30
io ga
2eorb
2emet 13
end
task tce energy
=======
And the error:
MICROCYCLE DIIS UPDATE: 1080 3
1081 0.0016079076448 -0.0009315896341 0.2 0.3 0.0
1082 0.0016095314389 -0.0009810957862 0.3 0.3 0.0
1083 0.0016279154335 -0.0010339840807 0.3 0.3 0.0
MICROCYCLE DIIS UPDATE: 1083 3
1084 0.0016006063764 -0.0009320271033 0.3 0.3 0.0
1085 0.0016014997985 -0.0009812648545 0.2 0.3 0.0
1086 0.0016196289995 -0.0010338652003 0.3 0.3 0.0
MICROCYCLE DIIS UPDATE: 1086 3
1087 0.0015934780901 -0.0009325592240 0.3 0.3 0.0
1088 0.0015950860391 -0.0009816016329 0.2 0.3 0.0
1089 0.0016132812076 -0.0010339933662 0.2 0.3 0.0
MICROCYCLE DIIS UPDATE: 1089 3
1090 0.0015862514481 -0.0009329983491 0.2 0.3 0.0
1091 0.0015871359082 -0.0009817751789 0.2 0.3 0.0
1092 0.0016050790426 -0.0010338820084 0.2 0.3 0.0
MICROCYCLE DIIS UPDATE: 1092 3
1093 0.0015791953957 -0.0009335294641 0.3 0.3 0.0
1094 0.0015807876642 -0.0009821130121 0.2 0.3 0.0
1095 0.0015987962712 -0.0010340134423 0.2 0.3 0.0
MICROCYCLE DIIS UPDATE: 1095 3
1096 0.0015720424785 -0.0009339701313 0.3 0.3 0.0
1097 0.0015729180674 -0.0009822908877 0.3 0.3 0.0
1098 0.0015906773647 -0.0010339094215 0.2 0.3 0.0
MICROCYCLE DIIS UPDATE: 1098 3
1099 0.0015650577981 -0.0009345001829 0.2 0.3 0.0
1100 0.0015666345486 -0.0009826296927 0.2 0.3 0.0
0 ga offset 0 size_xx_perproc 35mx 4
1 ga offset 35 size_xx_perproc 35mx 4
3 ga offset 105 size_xx_perproc 36mx 4
2 ga offset 70 size_xx_perproc 35mx 4
WRITE TENSOR
filename: ./Sc.t1amp.000
unit nr: 79
file size: 35
rec_mem (KB): 1
rec_size: 128
number of tasks: 1
0 ga offset 0 size_xx_perproc 3314mx 4
WRITE TENSOR
filename: ./Sc.t2amp.000
unit nr: 80
file size: 3314
rec_mem (KB): 1
rec_size: 128
number of tasks: 26
1 ga offset 3314 size_xx_perproc 3314mx 4
2 ga offset 6628 size_xx_perproc 3314mx 4
3 ga offset 9942 size_xx_perproc 3315mx 4
------------------------------------------------------------------------
ccsd_energy_loc: maxiter exceeded 1101
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
32: task tce energy
------------------------------------------------------------------------
ccsd_energy_loc: maxiter exceeded 1101
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This type of error is most commonly associated with calculations not reaching
convergence criteria
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