Diffuse Basis set error
Clicked A Few Times
7:54:42 AM PDT - Tue, Mar 24th 2015
Hi, I am trying to run "aug-cc-pVDZ-DK Diffuse". However when I ran it an error come up: 


atomscf:atomd: error in atom scf        0

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This error has not yet been assigned to a category

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

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation




For further details see manual section: 

No section for this category

Can someone help me with it because I do not know what is wrong.

My input file is:

start MgMOF-74
title "MgMOF-74"

memory 5000 mb
geometry
C 8.64517792 17.24987852 15.31748901
O 7.77321624 17.91037618 14.93342122
O 9.51870827 16.58925147 15.70155680
Mg 7.88418289 20.67609980 14.51097681
end
basis
  • library "aug-cc-pVDZ-DK Diffuse"
end
charge 2
scf
uhf
singlet
end
task scf

Ben

Forum Vet
7:18:09 PM PDT - Tue, Mar 24th 2015
"aug-cc-pVDZ-DK Diffuse" is not a full basis set, but just a set of diffuse basis functions.
You might want to try the following

basis
* library aug-cc-pVDZ-DK
* library "aug-cc-pVDZ-DK Diffuse"
end

Clicked A Few Times
5:09:31 AM PDT - Wed, Mar 25th 2015
Thank you. Now it is working. Can I ask one more question? Is there any reason that aug-cc-pVDZ doesn't work with DFT calculation but work with HF and MP2?

Clicked A Few Times
5:09:37 AM PDT - Wed, Mar 25th 2015
Thank you. Now it is working. Can I ask one more question? Is there any reason that aug-cc-pVDZ doesn't work with DFT calculation but work with HF and MP2?

Forum Vet
10:31:22 AM PDT - Wed, Mar 25th 2015
Quote:Btam125 Mar 25th 4:09 am
Thank you. Now it is working. Can I ask one more question? Is there any reason that aug-cc-pVDZ doesn't work with DFT calculation but work with HF and MP2?

I am not able to reproduce any DFT failure with the geometry you reported and the aug-cc-pVDZ basis set.
Could you post the input and output files your got?

Clicked A Few Times
10:59:46 AM PDT - Wed, Mar 25th 2015
My input file:

start MgMOF-74
title "MgMOF-74"

memory 5000 mb
geometry
C 8.59886355 17.68912997 15.23024421
O 7.79422064 18.43388815 14.85345853
O 9.40505759 16.94410501 15.60704709
Mg 7.88418289 20.67609980 14.51097681
end
charge 2
basis nosegment
 * library aug-cc-pVDZ-DK
end
dft
 xc m06

 iterations 100
end
task dft energy

and the output error:

  1. quartets = 1.397D+05 #integrals = 7.990D+06 #direct = 0.0% #cached =100.0%

MA_verify_allocator_stuff: starting scan ...
stack block 'ibf_ao', handle 50, address 0x2aab4d69fc38:
current right signature 105 != proper right signature 1431655765
stack block 'l', handle 49, address 0x2aab4d69ffd8:
current checksum 46915226567021 != stored checksum 46915226566822
0:Segmentation Violation error, status=: 11
(rank:0 hostname:node-097 pid:10833):ARMCI DASSERT fail. ../../ga-5-2/armci/src/common/signaltrap.c:SigSegvHandler():310 cond:0
node-097:0.MPID_Abort: node-097:0.MPI Abort by user Aborting program !
node-097:0.MPID_CH_Abort: node-097:0.Aborting program!

Clicked A Few Times
11:00:26 AM PDT - Wed, Mar 25th 2015 

dft energy failed                                                                       0

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

This type of error is most commonly associated with calculations not reaching 

convergence criteria

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

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation




For further details see manual section:

Gets Around
2:10:41 PM PDT - Wed, Mar 25th 2015
Is there a reason you used "nosegment"? When I remove that option the job terminates normally.

Clicked A Few Times
4:23:10 AM PDT - Thu, Mar 26th 2015
Thanks again! I was using "nosegment" to increase the speed of energy calculation.

Forum Vet
1:08:29 PM PDT - Thu, Mar 26th 2015
the nosegment option was removed in NWChem 6.5


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