With this input
start job
memory total 20000 mb
geometry units angstroms
Al -1.01009387 -0.44406184 -0.09117064
Cl -1.96098093 -0.48502796 1.77032061
Cl -2.07014300 -0.71479626 -1.87278579
Cl 0.81954406 -1.81724903 -0.05933015
Al 2.14000343 0.04455885 -0.21623772
Cl 3.19997799 0.31526238 1.56542621
Cl 0.31038744 1.41770143 -0.24816803
Cl 3.09099487 0.08552244 -2.07772448
end
basis spherical
* library cc-pvqz
end
dft
xc pbe96
odft
end
property
spinspin 3 1 2 1 5 2 5
shielding 2 1 7
end
task dft property
I get the following error message:
----------------------------------------------
Calculating Paramagnetic Spin-Orbit Responses
----------------------------------------------
NWChem CPHF Module
------------------
scftype = UHF
nalpha = 64
nbeta = 64
variables = 52224
# of vectors = 6
tolerance = 0.10D-03
level shift = 0.00D+00
max iterations = 50
max subspace = 60
Integral file = ./job.aoints.0
Record size in doubles = 65536 No. of integs per rec = 32766
Max. records in memory = 0 Max. records in file = 10158598
No. of bits per label = 16 No. of bits per value = 64
#quartets = 2.435D+07 #integrals = 2.241D+09 #direct = 0.0% #cached =100.0%
SCF residual: 2.019461561334770E-004
Iterative solution of linear equations
No. of variables 52224
No. of equations 6
Maximum subspace 60
Iterations 50
Convergence 1.0D-04
Start time 22326.2
iter nsub residual time
---- ------ -------- ---------
1 6 1.20D-03 23447.1
2 12 3.98D-08 24570.8
------------------------------------------------------------
EAF file 0: "./job.aoints.0" size=35864969216 bytes
write read awrite aread wait
----- ---- ------ ----- ----
calls: 68407 0 0 0 0
data(b): 3.59e+10 0.00e+00 0.00e+00 0.00e+00
time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
rate(mb/s): 0.00e+00 0.00e+00
------------------------------------------------------------
Parallel integral file used 68407 records with 0 large values
root number 1 was not found for polynomial of order 6
------------------------------------------------------------------------
hnd_rysnod: root not found 555
------------------------------------------------------------------------
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current input line :
28: task dft property
------------------------------------------------------------------------
------------------------------------------------------------------------
An error occured while computing integrals
------------------------------------------------------------------------
For more information see the NWChem manual at
http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
Which keywords could I test that could potentially solve this issue?
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