fxc: calc type-l3d logic wrong

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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
     -------------------------------------

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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Threads 10
Posts 1643
Mariano
Could you please send the input file?
Thanks, Edo

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problem with the CPKS equations, fxc: calc_type-l3d logic wrong
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

Forum Vet
Threads 10
Posts 1643
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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