About"ga orthog: hard zero"

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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?

Forum Vet
Threads 7
Posts 1355
Linear dependencies
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

Just Got Here
Threads 1
Posts 2
Quote:Edoapra Apr 17th 4:06 pm
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



THX! It works now
Edited On 7:07:37 PM PDT - Mon, Apr 17th 2017 by Jianyong Yuan


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