ANO-RCC basis set for Yb

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Just Got Here
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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
------------------------------------------------------------------------
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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
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Posts 1631

cguess.fh: increase nb to                 684

If my math is right, 684 is greater than 680.

Just Got Here
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Posts 4
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
Threads 10
Posts 1631
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.
Edited On 2:15:56 PM PDT - Wed, Apr 4th 2018 by Edoapra


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