Amir Nasser Shamkhali
amir_n_shamkhali@yahoo.com
On Mon Aug 19 '13 1:43pm, Alexey Markin wrote
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>Hello!
>If You look to your out-file You can find " WARNING: COORD=CART FORCES EXETYP=CHECK" - so, calculation did not running completely (it must to be EXETYP=run). If You remuve or change of COORD=CART to COORD=unique (default) the calculation runs well (see attached files) and You can find the special lines what described to the previouse post from Alexey.
>Best regards, Alexey Markin
>On Mon Aug 19 '13 3:03am, Amir Nasser Shamkhali wrote
>-----------------------------------------------------
>>Dear Alexey
>>Thanks for your attention. I cannot see your mentioned lines in PUNCH file. I attach my input and out files.
>>Sincerely Yours
>>On Mon Aug 19 '13 0:38am, Alexey A. Popov wrote
>>-----------------------------------------------
>>>wfn file will be a part of the PUNCH file, you should copy a section between the lines
>>>
>>>
>>>"----- TOP OF INPUT FILE FOR BADER'S AIMPAC PROGRAM -----"
>>>....
>>>"----- END OF INPUT FILE FOR BADER'S AIMPAC PROGRAM -----"
>>>
>>>
>>>to a separate filename.wfn file
>>>Best regards,
>>>Alexey
>>>------------------------------------------------------
>>>>Dear all
>>>>I want to create wfn file to use AIMAll program. I'm using AIMPAC=1 key in $CONTRL but there is not any wfn file in Firefly directory. What is wrong in my input?