Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly  
We are NATO-free zone

Re^9: NEDA analysis with NOBOND got stocked at the step "ITER EX DEM TOTAL ENERGY"

Adebayo A. Adeniyi

Thanks a lot, I will implement the correction.

On Wed Dec 7 '16 1:20am, Alex Granovsky wrote
>Dear Adebayo,

>I'm sorry for my typo. The correct keyword is FSHIFT, not VSHIFT.
>It should be used together with DIIS which is the default converger for DFT. The default value of FSHIFT is 0.1 Hartree.

>In addition I'd suggest to add the following command:


 $dft method=1 $end

>to your input file.

>Best wishes,
>On Tue Dec 6 '16 7:50am, Adebayo A. Adeniyi wrote
>>Dear Prof. Alex,

>>Thanks for your efforts.

>>I tried to use VSHIFT=0.2 in the $SCF section but got an error message that the keyword "VSHIFT" is not part of the legal keyword.

>>I like to also add that if possible let a copy of any updated respond to the request of individual be sent also to its email because sometime you will not know when the respond has been made about your request.



[ Previous ] [ Next ] [ Index ]           Wed Dec 7 '16 11:29pm
[ Reply ] [ Edit ] [ Delete ]           This message read 104 times