Firefly and PC GAMESS-related discussion club


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


Re^2: TDDFT related error....

Siddheshwar Chopra
sidhusai@gmail.com

Dear Alex,
Thank you for the reply. I will try it and let you know. As per the manual, this command is to turn ON the DIIS convergence accelerator. Could you just briefly tell what was the issue?

Kind Regards,



On Wed Aug 5 '15 6:11am, Alex Granovsky wrote
---------------------------------------------
>Hello,

>Add the following to your input file:

>

 $tddft THRDII=1000 $end

>Kind regards,
>Alex Granovsky
>
>
>
>On Mon Aug 3 '15 6:52am, Siddheshwar Chopra wrote
>-------------------------------------------------
>>Dear Sir,
>>I am getting the following error in a TDDFT calculation.. Please tell me what has to be done.

>> MAXIMUM RESPONSE VECTOR ERROR= 2.846758E+45
>> MAXIMUM RESPONSE VECTOR ERROR= 2.812912E+46
>> MAXIMUM RESPONSE VECTOR ERROR= 2.779468E+47
>> MAXIMUM RESPONSE VECTOR ERROR= 2.746422E+48
>> MAXIMUM RESPONSE VECTOR ERROR= 2.713767E+49
>> MAXIMUM RESPONSE VECTOR ERROR= 2.681501E+50
>> .....   50 ITERATIONS CARRIED OUT    .....

>> FATAL: TOO MANY ITERATIONS IN CPHF!
>>
>>
>>
>>Kind Regards,

[ Previous ] [ Next ] [ Index ]           Wed Aug 5 '15 6:58am
[ Reply ] [ Edit ] [ Delete ]           This message read 514 times