ANO-RCC basis set for Yb

Just Got Here

7:30:08 AM PDT - Wed, Apr 4th 2018

Hi,

I had a problem using the ANO-RCC basis set in DFT. This basis is used for Yb ions, whereas for all the other atoms I use ahlrichs_vtz.

Below is the final part of the output:

     Superposition of Atomic Density Guess

      -------------------------------------

 ------------------------------------------------------------------------

  cguess.fh: increase nb to                 684

 ------------------------------------------------------------------------

 ------------------------------------------------------------------------

  current input line :

   136: task dft energy

 ------------------------------------------------------------------------

 ------------------------------------------------------------------------

 This error has not yet been assigned to a category

 ------------------------------------------------------------------------

 For more information see the NWChem manual at

 http://nwchemgit.github.io/index.php/NWChem_Documentation

 For further details see manual section:

 No section for this category

In another thread it has been suggested to increase the value of the parameter nb, but in this case it has been already done, in fact has been increased from 500 all the way to 680. However the same problem persists.

Does someone know what is the problem?

Forum Vet

12:19:56 PM PDT - Wed, Apr 4th 2018
cguess.fh: increase nb to 684 If my math is right, 684 is greater than 680.

Just Got Here

2:47:55 PM PDT - Wed, Apr 4th 2018
First it suggested increasing it to 520, then each time it has been increased it suggested increasing it furthermore. It has been done until 680.

Forum Vet

2:53:00 PM PDT - Wed, Apr 4th 2018
Why don't you try 700? Any reason against it? The error message explicitly tell you to raise to, at least, 684. These are the instructions 1) cd $NWCHEM_TOP/src/atomscf 2) change cguess.fh at line 8 from `parameter (nb=500, no=60, maxatsym=4)` to `parameter (nb=700, no=60, maxatsym=4)` 3) recompile `make` 4) re-link `cd $NWCHEM_TOP/src; make link` Quote:EmilioMac Apr 4th 1:47 pm First it suggested increasing it to 520, then each time it has been increased it suggested increasing it furthermore. It has been done until 680.

Forum >> NWChem's corner >> General Topics