Hi,
I am new to NWchem, I have a system of 28 atoms and I am getting "Grid integrated density: ********************" error , please check the attached input file and the log file. I will appreciate if someone could help me to solve this problem. Thank you
INPUT FILE:
Title "Properties: val1 Method: PBE0 "
Memory 2048 mb
Start val1_A
Charge 0
Geometry Units Bohr nocenter noautoz noautosym
C1 -0.01819428 -1.33551660 0.55703831
C2 -0.46992383 -1.34869933 3.38873034
O1 0.64620692 -2.86188041 4.75477169
H1 2.01541544 -0.96987352 0.17368661
H2 -1.14716572 0.10845893 -0.46974053
H3 -0.49538789 -3.22217934 -0.23574332
N1 -3.58683410 -3.65179721 8.36336976
C3 -5.00761513 -5.86119680 9.09198385
H4 -1.66516985 -3.92918631 8.22375113
H5 -4.54814905 -7.49447942 7.85212896
H6 -7.07896647 -5.52989949 8.96059876
H7 -4.57805774 -6.41708427 11.07215401
N2 -2.08185632 0.41427140 4.31474332
C4 -2.72555368 0.67887083 6.97642048
C5 -4.60982403 -1.42044277 7.64109381
O2 -6.89901164 -1.05879835 7.48872520
H8 -3.11104078 1.53953142 3.11056079
H9 -0.98846842 0.40655943 8.14971167
C6 -3.82956940 3.36944569 7.58866903
C7 -4.46733302 3.63555879 10.44046586
C8 -1.90714359 5.46306177 6.87216052
H10 -5.59116630 3.65053865 6.45362212
H11 -5.21381069 5.54755520 10.89966360
H12 -2.79934559 3.28724072 11.67346671
H13 -5.96231226 2.26740285 11.00407285
H14 -2.66180567 7.38089177 7.29560654
H15 -1.44411726 5.44475033 4.82209317
H16 -0.09369639 5.25668858 7.91888353
End
Basis "ao basis" Spherical
C1 library aug-cc-pVTZ
C2 library aug-cc-pVTZ
O1 library aug-cc-pVTZ
H1 library aug-cc-pVTZ
N1 library aug-cc-pVTZ
C3 library aug-cc-pVTZ
H2 library aug-cc-pVTZ
H3 library aug-cc-pVTZ
N2 library aug-cc-pVTZ
C4 library aug-cc-pVTZ
C5 library aug-cc-pVTZ
O2 library aug-cc-pVTZ
H4 library aug-cc-pVTZ
H5 library aug-cc-pVTZ
C6 library aug-cc-pVTZ
C7 library aug-cc-pVTZ
H6 library aug-cc-pVTZ
H7 library aug-cc-pVTZ
End
set lindep:tol 1e-5
dft
direct
grid fine
iterations 60
convergence energy 1e-6
xc PBE0
Mult 1
CS00
end
task dft energy
OUTPUT ERROR:
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -567.54530139
Non-variational initial energy
------------------------------
Total energy = -575.124897
1-e energy = -2278.536402
2-e energy = 942.933390
HOMO = -0.300906
LUMO = 0.011433
Time after variat. SCF: 174.5
Time prior to 1st pass: 174.5
Grid_pts file = /global/cscratch1/sd/akdas/val1_02-39-49/val1_A.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 18 Max. recs in file = 44054384
Grid integrated density: ********************
Requested integration accuracy: 0.10E-06
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 40.15 40153332
Stack Space remaining (MW): 67.10 67103284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 NaN NaN 1.24D+02 6.99D+01 388.7
Grid integrated density: ********************
Requested integration accuracy: 0.10E-06
d= 0,ls=0.5,diis 2 NaN NaN 3.05D+00 1.08D+02 622.0
Grid integrated density: ********************
Requested integration accuracy: 0.10E-06
d= 0,ls=0.5,diis 3 NaN NaN 2.28D+00 6.92D+01 855.9
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