From NWChem
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| 6:28:35 AM PDT - Sat, Mar 26th 2016 |
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Howdy
I am having trouble running a optimization on the BSSE corrected surface at the CCSD level! The calculation halts during the last step of the numerical gradient. The same input deck works fine for methods were the gradient is calculated analytically.
The input is as follows.
start nh3_dimer
geometry
N 0.484527 -1.128184 0.000000
H 1.504236 -1.106726 0.000000
H 0.204013 -1.669120 0.817839
H 0.204013 -1.669120 -0.817839
H -0.194042 0.448600 0.000000
F -0.567768 1.321518 0.000000
end
basis
N library aug-cc-pvdz
H library aug-cc-pvdz
F library aug-cc-pvdz
bqN library N aug-cc-pvdz
bqH library H aug-cc-pvdz
bqF library F aug-cc-pvdz
end
bsse
mon nh3 1 2 3 4
mon hf 5 6
end
scf
vectors output scf.movecs
direct
UHF
end
task ccsd optimize
And the result.
-----------
CCSD Energy
-----------
Reference energy: -56.205129574960765
CCSD corr. energy: -0.222788365191552
Total CCSD energy: -56.427917940152319
routine calls cpu(0) cpu-min cpu-ave cpu-max i/o
Total 3.60 3.58 3.59 3.60 0.00
------------------------------------------------------------------------
scf: negative no. of electrons ? 0
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation
For further details see manual section:
scf: negative no. of electrons ? 0
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation
For further details see manual section:
Thank you in advance.... Michael.
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Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
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Forum Vet
Threads 7
Posts 1094
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| 9:47:08 AM PDT - Mon, Mar 28th 2016 |
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Could you provide more details about this failure?
Does it occur early on or does the job terminate after computing a few gradients?
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Gets Around
Threads 28
Posts 118
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| 2:52:28 AM PDT - Tue, Mar 29th 2016 |
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Dear Drs. Edoapra and Michael
I can confirm the mistake, which takes place after many steps, thus the initial geometry is not feasible.
...
-----------
CCSD Energy
-----------
Reference energy: -56.205129574938823
CCSD corr. energy: -0.222788365447636
Total CCSD energy: -56.427917940386457
--------------------------------
Spin Component Scaled (SCS) CCSD
--------------------------------
Same spin contribution: -0.043538240434154
...
routine calls cpu(0) cpu-min cpu-ave cpu-max i/o
aoccsd 1 0.05 0.05 0.05 0.05 0.00
iterdrv 1 0.19 0.19 0.19 0.19 0.00
pampt 5 0.10 0.10 0.10 0.10 0.00
t2pm 5 0.34 0.34 0.34 0.34 0.00
sxy 5 0.13 0.08 0.12 0.14 0.00
ints 22500 0.38 0.38 0.39 0.42 0.00
f_write 150 0.00 0.00 0.00 0.00 0.00
t2eri 375 0.12 0.11 0.12 0.12 0.00
idx2 375 0.31 0.31 0.31 0.32 0.00
idx34 5 0.01 0.00 0.00 0.01 0.00
ht2pm 5 0.07 0.07 0.07 0.07 0.00
itm 5 0.86 0.86 0.86 0.86 0.00
pdiis 5 0.01 0.01 0.01 0.01 0.00
r_read 300 0.01 0.01 0.01 0.01 0.00
Total 2.56 2.56 2.56 2.56 0.00
------------------------------------------------------------------------
scf: negative no. of electrons ? 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
scf: negative no. of electrons ? 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
scf: negative no. of electrons ? 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
scf: negative no. of electrons ? 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
34: task ccsd optimize
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
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Edited On 9:05:04 PM PDT - Tue, Mar 29th 2016 by Xiongyan21
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| 5:47:43 PM PDT - Thu, Mar 31st 2016 |
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Hi, Thanks for the fast response.
The input geometry is pre-optimized at the ccsd/aug-cc-pvdz level on the BSSE contaminated surface. The error occurs on the initial step of the optimization.... but after many energy iterations.
Note: This happens every time I attempt to optimize on the BSSE corrected surface using numerical gradients.... irrespective of the systems.
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| 5:47:59 PM PDT - Thu, Mar 31st 2016 |
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| Perhaps it's an issue with the binary.
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Edited On 5:49:50 PM PDT - Thu, Mar 31st 2016 by Chemje
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Gets Around
Threads 28
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| 11:31:32 PM PDT - Thu, Mar 31st 2016 |
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Dear Dr. Chemje
Sorry, I did not make things clear. In my calculation, the error occurs at a certain step in the initial step.
In this case, it is also probable that the error is caused by the initial geometry.
Very Best regards!
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Edited On 9:07:30 AM PDT - Mon, Apr 4th 2016 by Xiongyan21
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| 9:17:22 AM PDT - Fri, Apr 1st 2016 |
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Hi Dr Xiongyan21.... Once more many thanks for your help.
The initial guess geometry is converged on the BSSE contaminated surface using tight optimization criteria. This problem is not unique to this system but to all I have attempted to optimize at the CCSD level on the BSSE corrected surface.
Perhaps this is an issue with the size of the finite displacement?
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Edited On 9:20:02 AM PDT - Fri, Apr 1st 2016 by Chemje
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| 9:17:36 AM PDT - Fri, Apr 1st 2016 |
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I will recalculate will a smaller finite displacement size!
Thanks one again.
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Edited On 9:19:10 AM PDT - Fri, Apr 1st 2016 by Chemje
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