From NWChem
Viewed 120 times, With a total of 2 Posts
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Just Got Here
Threads 1
Posts 2
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| 7:23:37 PM PDT - Fri, Apr 14th 2017 |
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Hello,every one. I tried to perform SODFT calculations with a specific molecule, but the procedure broke down with the error of "ga_orthog: hard zero". Peculiarly, the conventional DFT calculations with this molecule or SODFT calculations with the analogues are all normally terminated.
here's the input of this pathological task:
start
geometry noautosym
Te -1.63561600 2.01139400 2.06629100
C -2.45121600 1.38506000 0.23054900
C -3.32793300 2.21838300 -0.47895800
C -3.86344700 1.80254300 -1.69019100
C -3.53294400 0.55372200 -2.20892500
C -2.66356300 -0.28096100 -1.51225400
C -2.12468600 0.12894100 -0.30050100
H -3.58624600 3.18928700 -0.07791100
H -4.53955900 2.45328100 -2.23059500
H -3.95195000 0.23171000 -3.15396000
H -2.40522700 -1.25278300 -1.91405600
H -1.44937400 -0.52145700 0.23908300
end
basis "ao basis" spherical
C library def2-TZVP
H library def2-TZVP
Te s
6213.2001650 0.17392073280E-03
920.89640017 0.11933589842E-02
199.28042708 0.36256556777E-02
24.774233098 -0.59791033012E-01
14.838199169 0.95943203263
Te s
12.278761954 0.75942429936
6.3807845532 0.35331689542
Te s
2.2228405205 1.0000000000
Te s
1.0776043442 1.0000000000
Te s
0.28136649025 1.0000000000
Te s
0.10781573341 1.0000000000
Te p
204.29400852 0.40605406751E-03
18.208759358 0.60255451613E-01
9.9211024302 -0.27491671277
Te p
3.1441528685 0.43154849974
1.7220884031 0.55403079110
0.89098945714 0.24087311227
Te p
0.39804719568 1.0000000000
Te p
0.16538785242 1.0000000000
Te p
0.65082695586E-01 1.0000000000
Te d
121.51055249 0.63490629024E-03
32.968794396 0.61811936324E-02
19.249862451 -0.88929825218E-02
4.7198407254 0.20159884764
2.3428061416 0.42976049013
1.1135379412 0.38247126751
Te d
0.49200061510 1.0000000000
Te d
0.16000000000 1.0000000000
Te f
0.38255757 1.00000000
Te f
1.85 1.0000000000
Te p
12.0 -0.3
6.0 1.0
Te d
2.0 1.0
END
ECP
Te nelec 28
Te ul
2 1.00000000 0.00000000
Te s
2 16.81447300 281.04584300
2 8.79352600 61.62065600
Te p
2 14.87780100 67.44946400
2 14.26973100 134.90430400
2 8.72443500 14.68954700
2 8.29151500 29.41506300
Te d
2 15.20500800 35.43205700
2 15.22584800 53.13568700
2 6.07176900 9.06980200
2 5.80476000 13.12230400
Te f
2 15.20616800 -15.74545000
2 15.20170200 -20.74244800
END
SO
Te p
2 14.87780100 -134.89892800
2 14.26973100 134.90430400
2 8.72443500 -29.37909300
2 8.29151500 29.41506300
Te d
2 15.20500800 -35.43205700
2 15.22584800 35.42379100
2 6.07176900 -9.06980200
2 5.80476000 8.74820200
Te f
2 15.20616800 10.49696700
2 15.20170200 -10.37122400
END
dft
mult 2
xc m06-2x
end
task sodft
and the error infomation:
Performing spin-orbit DFT (SO-DFT) calculations
-----------------------------------------------
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.69422E-06
Largest S eigenvalue : 8.69422E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
8.69D-06
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -539.79623362
Non-variational initial energy
------------------------------
Total energy = -499.878562
1-e energy = -1459.418731
2-e energy = 613.754928
HOMO = -0.221886
LUMO = -0.017693
ga_orthog: hard zero 547
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
ga_orthog: hard zero 547
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
ga_orthog: hard zero 547
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
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
ga_orthog: hard zero 547
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
ga_orthog: hard zero 547
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
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
ga_orthog: hard zero 547
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
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
ga_orthog: hard zero 547
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
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
------------------------------------------------------------------------
------------------------------------------------------------------------
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
------------------------------------------------------------------------
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
------------------------------------------------------------------------
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
1:ga_orthog: hard zero:Received an Error in Communication
2:ga_orthog: hard zero:Received an Error in Communication
3:ga_orthog: hard zero:Received an Error in Communication
4:ga_orthog: hard zero:Received an Error in Communication
5:ga_orthog: hard zero:Received an Error in Communication
6:ga_orthog: hard zero:Received an Error in Communication
7:ga_orthog: hard zero:Received an Error in Communication
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 3 in communicator MPI COMMUNICATOR 3 DUP FROM 0
with errorcode 547.
NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
--------------------------------------------------------------------------
ga_orthog: hard zero 547
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
117: task sodft
------------------------------------------------------------------------
------------------------------------------------------------------------
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
0:ga_orthog: hard zero:Received an Error in Communication
[yuan3:28007] 7 more processes have sent help message help-mpi-api.txt / mpi-abort
[yuan3:28007] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
Is this error associated with the input geometry of this molecule ? Or the bugs of the procedure?
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-
Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
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Forum Vet
Threads 7
Posts 1302
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| 4:06:29 PM PDT - Mon, Apr 17th 2017 |
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Linear dependencies
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Unfortunately, the spin-orbit code does not correctly handle the linear dependencies associated with your case.
The work-around is to add the line set lindep:n_dep 0 just before the task line, i.e.
set lindep:n_dep 0
task sodft
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Just Got Here
Threads 1
Posts 2
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| 7:07:08 PM PDT - Mon, Apr 17th 2017 |
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Quote:Edoapra Apr 17th 4:06 pmUnfortunately, the spin-orbit code does not correctly handle the linear dependencies associated with your case.
The work-around is to add the line set lindep:n_dep 0 just before the task line, i.e.
set lindep:n_dep 0
task sodft
THX! It works now
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Edited On 7:07:37 PM PDT - Mon, Apr 17th 2017 by Jianyong Yuan
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