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Re^2: Problem during the $cphf calculation

Alexey Markin
markinav2013@gmail.com


On Fri Aug 9 '13 9:35pm, Alex Granovsky wrote
---------------------------------------------
Thank You very much! I changed maxloc up to 10000 (250 default) in $local group and calculation is ready.

Best regards, Alexey Markin

>Dear Alexey,

>if you look into output files, you'll find that orbital
>localization procedure was unable to converge and aborted
>localization.

>

 LOCALIZATION FAILS --- LOCALIZATION ABORTED
 ...... END OF ORBITAL LOCALIZATION ......

>
>As a result, some important data were not computed and written
>to the DICTNRY file, causing the error you have encountered.  

>As a workaround, you can try to change orbital localization options.

>As to OVGF support, there are no such plans at moment.
>On the related note, the real time TDDFT will be available as a part
>of the forthcoming Firefly version 8.0.1 and could be used instead.  

>Kind regards,
>Alex Granovsky
>
>
>
>On Wed Aug 7 '13 1:09pm, Alexey Markin wrote
>--------------------------------------------
>>Hello!!
>>I have a problem with $cphf calculations of 1,4-BENZENEDITHIOL.
>>SCF is fine, but I got the error (Firefly 8.0):
>> *** ERROR *** ATTEMPT TO READ A DAF RECORD THAT WAS NEVER WRITTEN.
>> RECORD NUMBER   73 OF LENGTH       441 DOES NOT EXIST.

>> ADDRESS 0x005ACED9 HAS INITIATED PROGRAM ABORT BECAUSE OF FATAL ERROR(S)

>>In attached file is example of the out-file with the mistake.
>>The same error I had and in others calculations (anion of 4-aminobenzoic acid at external electric field -0.002 a.u. (X direction)) on Firefly 7.1G:
>> *** ERROR *** ATTEMPT TO READ A DAF RECORD THAT WAS NEVER WRITTEN.
>> RECORD NUMBER   73 OF LENGTH       676 DOES NOT EXIST.
>> CHECK -PROG.DOC- FOR A LIST OF DIRECT ACCESS FILE CONTENTS

>>At the use of both less magnitude of electric field or oposite direction of electric field the error is disappear.
>>How I can overcome this problem??

>>The second question is can it possible to introduce OVGF calculations to the Firefly? For our purposes we need to use OVGF datas for calculations of conductivity of molecules, but now (as I know) it option is available only in Gaussian software. Could You add this option in Firefly??

>>Best regards, Markin Alexey


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