[Wien] Problem with aim.def

[Bruno Landeros]

Dese Gabin:

I didn't craeate manually the aim.def. First I tried by using

$ x aim 

Then it was automatically generated but giving the same mistake.


Then I tried:

$ x aim -d 

To generate the aim.def and then run ir. But the mistake was the same in either case:

   ERROR IN OPENING AIM.DEF
AIM.DEF


Thank you for answering! Have you another suggestion of what may be possibly wrong?

Greetings

Bruno



Enviado desde mi iPhone

> El 18/09/2015, a las 13:59, Gavin Abo <gsabo at crimson.ua.edu> escribió:
> 
> If $ is the bash terminal.
> 
> It seems like you might have just did (while in the case directory):
> 
> $ aim
> 
> However, if you see the WIEN2k 14.2 usersguide on page 134 in section "8.1.1 Execution" [ http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ].  The command needs to be:
> 
> $ x aim
> 
> or
> 
> Real: $ aim aim.def
> Complex: $ aimc aim.def
> 
> "x aim" should automatically create aim.def. Since you manually created aim.def, I assume that you are using "aim[c] aim.def".  So check if the name of the file in the directory (aim.def) and command (aim aim.def) are consistent.  In Linux, case sensitivity can be important. For example, aim.def (with lowercase letters) and AIM.DEF (with uppercase letters) are considered different.
> 
>> On 9/18/2015 11:25 AM, Bruno Landeros wrote:
>> Dear users:
>> 
>> I'm having trouble when I try to run the aim module.
>> 
>> I have already created the aim.def file which looks like this
>> 
>> 5 ,'hpn_final_converged.inaim', 'old',    'formatted',0
>> 6 ,'hpn_final_converged.outputaim',   'unknown','formatted',0
>> 8 ,'hpn_final_converged.struct',    'old',    'formatted',0
>> 9 ,'hpn_final_converged.clmsum',    'old',                'formatted',0
>> 21,'hpn_final_converged.surf',       'unknown','formatted',0
>> 22,'hpn_final_converged.crit',       'unknown','formatted',0
>> 77,'hpn_final_converged.aim_surface_errors',       'unknown','formatted',0
>> 
>> But when I execute the program I get always the same error:
>> 
>> 
>> 
>>      ERROR IN OPENING AIM.DEF !!!
>> 
>> AIM.DEF 
>> 
>> 
>> The three files needed hpn_final_converged.struct, hpn_final_converged.clmsum and hpn_final_converged.inaim are present. 
>> For the last one I'm using the same as the manual's example:
>> 
>> CRIT
>> 1
>> ALL
>> 3 3 3
>> END
>> 
>> What can possibly be wrong?
>> 
>> 
>> Thanks in advance, 
>> 
>> Bruno L
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20150918/d8eb16df/attachment.html>