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Re^3: ERROR: BAD DELOCALIZED COORDINATES GENERATED!!!,

Siddheshwar Chopra
sidhusai@gmail.com


Dear Sir,
The error message reported in my previous reply is resolved. I just had to change NONVDW=6,48 to NONVDW(1)=6,48.
But please answer my other doubts too.

Regards,
On Tue Oct 1 '13 7:03am, Siddheshwar Chopra wrote
-------------------------------------------------
>Dear Masoud,
>As per your suggestion I added "$ZMAT NONVDW=6,48 $END". But I get this error in the o/p file now:

> CONSTANT LIST TOO LONG
> **** ERROR READING INPUT GROUP $ZMAT     *****
> THE PROBLEM IS WITH THIS CARD, BEFORE OR NEAR THE $ POINTER
>  $ZMAT NONVDW=6,48 $END                                                        
>                    $
>I would be grateful if you could throw more light on the choice of B3LYP1, over B3LYP. "NCONV" in my case can be 7 and OPTTOL be 10e-7. Is it good? Also I will definitely take care about two Hydrogens passivating single Carbon atom. Sir, is the ideal way to passivate is attaching just the single hydrogen? If yes why? How does the valency of Carbon atom get satisfied then (Or what is passivation then??

>Regards,
>
>
>On Mon Sep 30 '13 4:42pm, Masoud Nahali wrote
>---------------------------------------------
>>>Dear Siddheshwar

>>1. add $ZMAT NONVDW=6,48 $END not to see the error !

>>2. why did you passivated some carbon atoms with 2 hydrogen atoms ? it wouldn't be realistic.

>>3. NCONV and OPTTOL is too fine ! do you really need such precision ?

>>4. As CO2 is a special case on some surface including van der Waals interactions semi-empirically improves the results. It has been implemented in Firefly and you can use for example B3LYP1 as a DFT method.

>>5. your system is not graphene sheet ! it is a molecule. please consider that it may cause different physics.

>>I hope it is useful,

>>Sincerely Yours
>>Masoud Nahali
>>SUT  
>>
>>
>>On Mon Sep 30 '13 9:44am, Siddheshwar Chopra wrote
>>--------------------------------------------------
>>>Dear Sir,
>>>I am currently using Firefly version 8. I am studying the interaction of say CO2 with Graphene sheet. I have attached the i/p and o/p files for your reference. Sir, when  I run checkrun, I get NO error. But when the computation starts, it TERMINATES abnormally saying  "ERROR: BAD DELOCALIZED COORDINATES GENERATED!!!".
>>>I would be glad if you could have a look at the files and let me know what wrong is going on. Also, please throw some light on the bonding behaviour of CO2 with Graphene. If I have to study its interaction with Graphene, then how do I go about BONDING? How do I actually atatch the bonds? Is it something I have to think about, or the FIREFLY code does the best to do it? Say, I will attach the C atom of CO2 to some Carbon atom of the sheet, which will make the valency of Carbon atom of CO2 to be 5. How do I tackle this Sir?
>>>Please help.

>>>Regards,


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