Convergence problems with Au cluster

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Forum Vet

7:53:25 PM PST - Thu, Feb 9th 2017
Fix available
Alessandro, I managed to reproduce your failure with ifort 2017 Here is a patch that should fix this problem http://nwchemgit.github.io/download.php?f=Hfmke.patch.gz How to apply this patch? cd $NWCHEM_TOP wget http://nwchemgit.github.io/images/Hfmke.patch.gz gzip -d Hfmke.patch.gz patch -p0 < Hfmke.patch

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3:16:27 AM PST - Tue, Feb 14th 2017
Thanks for your help, Edo. Now the calculation converges and I get your same result. However I still have some doubts in using ECPs: I compared the eigenvalues obtained in ECP and ALL ELECTRONS calculations and I found sizeable differences, at only 2 eV above the Fermi level. I tried with several ECPs (LANL2DZ, SBKJC, STUTTGART) and all electrons basis sets (DZP, ADZP, Ahlrichs Coulomb fitting), but I always find a difference of about 1 eV in a level just 2 eV above the HOMO. I expected to find more similar results... Does anyone have a similar experience on Au clusters? Thank you Alessandro

Forum Vet

Dear. Dr. Edoapra

  I recalculated this based on your input on macOS Sierra10.12.6 and Xcode8.3.3

with NWCHEM6.6, and got

 sigma= .10D-02 eFermi= -0.17997 T*S= -3.27E-07 nel(1)=  190.00 nel(

d= 0,ls=0.0,diis    14  ...  -1.76D-07  8.93D-06  2.16D-07    54.2

...

I think the calculations this time and last time perhaps both give unreliable results

because using quick guess may not mean the stationary point is being aproached.

Forum Vet

NWCHEM6.8 got:
...
sigma= 0.10D-02 eFermi= -0.17997 T*S= -3.27E-07 nel(1)= 190.00 nel(

d= 0,ls=0.0,diis    14  ...  -1.80D-07  8.70D-06  2.12D-07    59.5

and
...

sigma= 0.10D-02 eFermi= -0.17997 T*S= -3.27E-07 nel(1)= 190.00 nel(

d= 0,ls=0.0,diis    14  ... -1.89D-07  8.11D-06  2.02D-07    57.6

Forum Vet

9:28:22 PM PST - Mon, Jan 8th 2018
NWCHEM6.8 got: sigma= 0.10D-02 eFermi= -0.17997 T*S= -3.27E-07 nel(1)= 190.00 nel( d= 0,ls=0.0,diis 14 ... -1.80D-07 8.70D-06 2.12D-07 59.5 Of course, perhaps still unsuitable.

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