From NWChem
Viewed 166 times, With a total of 3 Posts
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| 11:36:35 AM PST - Wed, Jan 11th 2012 |
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Hi,
I try to calculate a frequency analysis with the methodology blyp/6-311++g(3df,3pd), but the CPKS equations did not converge, so I use the line " set int:acc_std 1d-14" in order to increase the integral precision, but I get the following error message: Superposition of Atomic Density Guess
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Sum of atomic energies: -2193.69563797
fxc: calc_type-l3d logic wrong 0
fxc: calc_type-l3d logic wrong 0
fxc: calc_type-l3d logic wrong 0
fxc: calc_type-l3d logic wrong 0
someone can help me?
thanks in advancement
Mariano
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Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
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| 2:51:31 PM PST - Wed, Jan 11th 2012 |
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Mariano
Could you please send the input file?
Thanks, Edo
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| 10:54:12 AM PST - Thu, Jan 12th 2012 |
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problem with the CPKS equations, fxc: calc_type-l3d logic wrong
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Hi Edo,
this is the input file for the frequency analysis
Title "bf3_op5f,restart hessian,freq,tri(pentafluorofenil)borano"
restart bf3_op5f
echo
permanent_dir /LUSTRE/home/quimica/cedillo/mariano/frec_bor_aromaticos
scratch_dir /tmp
memory total 1600 Mb
geometry
symmetry c1
C -1.15670931 -0.01366794 -3.73850807
C -1.15670931 -0.01366794 -2.34347807
C 0.02267024 -0.01366794 -1.57308883
C 1.22368126 -0.02724795 -2.30934788
C 1.26369601 -0.05422488 -3.70350288
C 0.06353971 -0.04087344 -4.42280677
F -2.31152184 0.01151080 -4.43175202
F -2.36685464 0.02889282 -1.73275049
B -0.00018177 0.00031292 -0.00086705
F 2.43793878 -0.09283822 -4.36265086
F 2.41594236 -0.05720791 -1.66377937
F 0.08236071 -0.05437695 -5.76422678
C 1.01534627 0.90199717 0.79285663
C 1.67543570 0.45138372 1.95277542
C 2.58873603 1.23139485 2.66228682
C 2.85486715 2.53570292 2.23075575
C 2.21525351 3.03531024 1.09082621
C 1.32758171 2.21600313 0.39281606
F 1.46690452 -0.80962587 2.40643912
F 3.21410076 0.74703524 3.75281997
F 3.72063296 3.30515914 2.90793550
F 2.46329799 4.29530415 0.68362827
F 0.72474317 2.75531583 -0.69590077
C -1.03813004 -0.88712679 0.77915638
C -1.34139367 -2.20729571 0.39223854
C -2.24826957 -3.01431057 1.07947956
C -2.91816565 -2.49582700 2.19336213
C -2.66209497 -1.18498592 2.61065814
C -1.72878413 -0.41731415 1.91352210
F -0.71090650 -2.76499476 -0.67121151
F -2.48670739 -4.28028585 0.68537170
F -3.80262583 -3.25364035 2.85932060
F -3.31613119 -0.68249684 3.67580016
F -1.53144017 0.85102040 2.35143735
end
basis "ao basis" spherical
B library 6-311++g(3df,3pd)
C library 6-311++g(3df,3pd)
F library 6-311++g(3df,3pd)
end
charge 0
dft
vectors input atomic output bf3_op5f.movecs
xc becke88 1.0 lyp 1.0
mult 1
direct
iterations 120
end
set int:acc_std 1d-14
set cphf:maxiter 200
task dft hessian
task dft freq
ecce_print bf3_op5f_ecce.out
Thanks,
Mariano
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| 6:03:24 PM PST - Fri, Jan 13th 2012 |
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Mariano,
I will try to run your input to see if I can reproduce your failure.
However, I have notice that you use the restart line at the beginning of your input file. This might be the reason for your problem and,
at the same time, the "restart" has not real advantage over "start" since you the "vectors input atomic" line. Since you are explicitly
asking nwchem to pick the atomic guess (instead of Moleucular Orbitals from a previous run), no real restart is happening.
This is a much shorter restart input I would use for your case
====================
restart bf3_op5f
echo
permanent_dir /LUSTRE/home/quimica/cedillo/mariano/frec_bor_aromaticos
scratch_dir /tmp
memory total 1600 Mb
set int:acc_std 1d-14
task dft hessian
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