From NWChem
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Posts 26
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| 7:54:42 AM PDT - Tue, Mar 24th 2015 |
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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
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/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
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Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
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| 7:18:09 PM PDT - Tue, Mar 24th 2015 |
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"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
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Clicked A Few Times
Threads 9
Posts 26
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| 5:09:31 AM PDT - Wed, Mar 25th 2015 |
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| 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?
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Clicked A Few Times
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| 5:09:37 AM PDT - Wed, Mar 25th 2015 |
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| 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?
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| 10:31:22 AM PDT - Wed, Mar 25th 2015 |
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Quote:Btam125 Mar 25th 4:09 amThank 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?
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| 10:59:46 AM PDT - Wed, Mar 25th 2015 |
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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:
- 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!
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| 11:00:26 AM PDT - Wed, Mar 25th 2015 |
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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://www.nwchem-sw.org/index.php/NWChem_Documentation
For further details see manual section:
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Gets Around
Threads 18
Posts 133
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| 2:10:41 PM PDT - Wed, Mar 25th 2015 |
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| Is there a reason you used "nosegment"? When I remove that option the job terminates normally.
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Clicked A Few Times
Threads 9
Posts 26
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| 4:23:10 AM PDT - Thu, Mar 26th 2015 |
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| Thanks again! I was using "nosegment" to increase the speed of energy calculation.
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| 1:08:29 PM PDT - Thu, Mar 26th 2015 |
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| the nosegment option was removed in NWChem 6.5
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