B3LYP-D3(BJ) support for X atoms

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I've compiled NWChem 6.6-rev27746 and applied all 19 patches on an CentOS 7.2 system using the Intel 2016.3.210 compilers. The compile was configured with 64_to_32, MKL, SCALAPACK, ELPA.

I've been running some initial calculations of small molecules as a test. The B3LYP, M11, M06-2X simlulations all complete. Furthermore, the B3LYP-D3 calculations for the same molecules also work.

As for B3LYP-D3(BJ), most of the small molecules run; however, it fails for the following input. Here is the input file:

echo
start ch3-dat


geometry noautosym
  H      0.32788591     0.15780840     1.03021043
  C      0.13494670     0.00676764    -0.02429037
  H     -0.02354775     0.95705220    -0.67247537
  H      0.21289023    -0.93440752    -0.43099729
  X     -1.13583065    -0.05709849     0.20418594
end

basis
  * library 6-311++g**
end

dft
  MULT 2
  XC B3LYP
  DIRECT
  NOIO
  MAXITER 150
  DISP vdw 4
end

task dft optimize

task dft freq


And here are the first iterations of the SCF:

           Memory utilization after 1st SCF pass:
           Heap Space remaining (MW):        8.54             8541542
          Stack Space remaining (MW):       15.20            15203396

   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
 ---------------- ----- ----------------- --------- --------- ---------  ------
 d= 0,ls=0.0,diis     1               NaN       NaN  2.09D-03  4.03D-02     1.0
                                                     1.98D-03  4.07D-02
 d= 0,ls=0.0,diis     2               NaN       NaN  8.50D-04  1.84D-03     1.5
                                                     9.59D-04  2.39D-03
...

 d= 0,ls=0.0,diis    11               NaN       NaN  2.51D-09  6.93D-15     5.3
                                                     1.11D-09  3.00D-15
 d= 0,ls=0.0,diis    12               NaN       NaN  2.63D-10  8.38D-17     5.7
                                                     2.47D-10  1.44D-16
  Singularity in Pulay matrix. Error and Fock matrices removed.
  Singularity in Pulay matrix. Error and Fock matrices removed.
  Singularity in Pulay matrix. Error and Fock matrices removed.
  Singularity in Pulay matrix. Error and Fock matrices removed.


The main difference between this molecule and others is the use of the 'X' atom. I'm wondering if that is causing the error.

Thanks.

Joseph
Edited On 10:35:55 AM PDT - Tue, Oct 18th 2016 by Statics

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Posts 1355
Patch now available
Thanks for reporting this bug
A patch is available
To apply the patch, please do the following


cd $NWCHEM_TOP
curl http://www.nwchem-sw.org/images/Xatom_vdw.patch.gz -o Xatom_vdw.patch.gz
gzip -d Xatom_vdw.patch.gz
patch -p0 < Xatom_vdw.patch
cd src/nwdft/xc
make
cd ../..
make link

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Quote:Edoapra Oct 18th 5:30 pm
Thanks for reporting this bug
A patch is available
To apply the patch, please do the following



Thanks for the fast turn around.


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