Re: [Wien] Problem with aim.def

2015-09-18 Thread 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  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
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Re: [Wien] Problem with aim.def

2015-09-18 Thread Gavin Abo
If you initialize and do a calculation in /home/bruno/Wien2k/hpn_final, 
then "save_lapw -d hpn_final_converged", you should not do a calculation 
in the save_lapw subdirectory.


See the WIEN2k usersguide. You can "restore_lapw -d hpn_final_converged" 
and do further calculations in /home/bruno/Wien2k/hpn_final.


On 9/18/2015 5:18 PM, Bruno Landeros wrote:

Dear Gavin:

I was trying to run inside a subdirectory created by the save_lawp -d 
option. This subdirectory was 
/home/bruno/Wien2k/hpn_final/hpn_final_converged.


I tried to run in a previous directory which is 
/home/bruno/Wien2k/hpn_final and it finally worked. Maybe something 
was wrong with the full path of the subdirectory.


Thank you very much!


To: wien@zeus.theochem.tuwien.ac.at
From: gs...@crimson.ua.edu
Date: Fri, 18 Sep 2015 16:24:59 -0600
Subject: Re: [Wien] Problem with aim.def

I do a quick test in a bash ($) terminal and this is what I get:

username@computername:~/Desktop/test$ pwd
/home/username/Desktop/test <= What is your full path?  If it is long, 
try shorting it. Is your directory name "hpn_final_converged" or this 
the name cutoff?
username@computername:~/Desktop/test$ rm aim.def <= Maybe, remove the 
aim.def and try again.

username@computername:~/Desktop/test$ aim
  ERROR IN OPENING AIM.DEF 
AIM.DEF
username@computername:~/Desktop/test$ aim aim.def
  ERROR IN OPENING AIM.DEF 
AIM.DEF
username@computername:~/Desktop/test$ ls -l aim.def
ls: cannot access aim.def: No such file or directory
username@computername:~/Desktop/test$ x aim
1.0u 0.0s 0:01.02 99.0% 0+0k 0+96io 0pf+0w <= I experience no error 
here with "x aim".

username@computername:~/Desktop/test$ ls -l aim.def
-rw-rw-r-- 1 username username 330 Sep 18 16:04 aim.def <= What are 
your read permissions for aim.def?

username@computername:~/Desktop/test$ cat aim.def
5 ,'test.inaim', 'old','formatted',0
6 ,'test.outputaim',   'unknown','formatted',0
8 ,'test.struct','old','formatted',0
9 ,'test.clmsum','old','formatted',0
21,'test.surf',   'unknown','formatted',0
22,'test.crit',   'unknown','formatted',0
77,'test.aim_surface_errors',   'unknown','formatted',0

On 9/18/2015 1:28 PM, Bruno Landeros wrote:

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

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Re: [Wien] Problem with aim.def

2015-09-18 Thread Víctor Luaña Cabal
On Fri, Sep 18, 2015 at 12:25:52PM -0500, Bruno Landeros wrote:
> Dear users:
> I'm having trouble when I try to run the aim module.

Bruno,

If you are interested in doing QTAIM or QCT you can try critic2.
It is free, works for solids and molecules and it is able to
understand many types of wavefunction inputs. It also does works
no many people have heard about yet.

Forgive me not repeating this message in spanish. Let me be
correct with the people in this firum ;-)

Good luck,
  Víctor Luaña
--
 .  ."In science a person can be convinced by a good argument.
/ `' \   That is almost impossible in politics or religion"
   /(o)(o)\  (Adapted from Carl Sagan)
  /`. \/ .'\  "Lo mediocre es peor que lo bueno, pero también es peor
 /   '`'`   \ que lo malo, porque la mediocridad no es un grado, es una
 |  \'`'`/  | actitud" -- Jorge Wasenberg, 2015
 |  |'`'`|  | (Mediocre is worse than good, but it is also worse than
  \/`'`'`'\/  bad, because mediocrity is not a grade, it is an attitude)
===(((==)))==+=
! Dr.Víctor Luaña, in silico chemist & prof. !"I have two kinds of problems,
! Departamento de Química Física y Analítica ! the urgent and the important.
! Universidad de Oviedo, 33006-Oviedo, Spain ! The urgent are not important,
! e-mail:   vic...@fluor.quimica.uniovi.es   ! and the important are never
! phone: +34-985-103491  fax: +34-985-103125 ! urgent.
++(Dwight D. Eisenhower)
 GroupPage : http://azufre.quimica.uniovi.es/ 
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Re: [Wien] Problem with aim.def

2015-09-18 Thread Víctor Luaña Cabal
On Fri, Sep 18, 2015 at 06:16:04PM +, Bruno Landeros wrote:
> Dear Víctor:
> 
> 
> Thanks for the advisement! I'll try with critic2. This is from Oviedo’s group 
> right?

Yes. The first version was made by Angel Martin Pendas, with
contributions from myself.  Alberto Otero-de-la-Roza, now in the canadian
NINT was the one who cleaned the code used for decades and let it ready
for publishing the critic1 version. A portioon of his PhD project.. When
in Merced and working under Erin Johnson Alberto created an awesome new
version,which is critic2.  We are trying to improve the code even more.

Enjoy it and let us now of any problem you may found. I'm listening
from Manchester now and Alberto does the same from Kelowna.

Regards,
Víctor
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Re: [Wien] Problem with aim.def

2015-09-18 Thread Gavin Abo

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
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Re: [Wien] Problem with aim.def

2015-09-18 Thread Gavin Abo

I do a quick test in a bash ($) terminal and this is what I get:

username@computername:~/Desktop/test$ pwd
/home/username/Desktop/test <= What is your full path?  If it is long, 
try shorting it.  Is your directory name "hpn_final_converged" or this 
the name cutoff?
username@computername:~/Desktop/test$ rm aim.def <= Maybe, remove the 
aim.def and try again.

username@computername:~/Desktop/test$ aim
  ERROR IN OPENING AIM.DEF 
AIM.DEF
username@computername:~/Desktop/test$ aim aim.def
  ERROR IN OPENING AIM.DEF 
AIM.DEF
username@computername:~/Desktop/test$ ls -l aim.def
ls: cannot access aim.def: No such file or directory
username@computername:~/Desktop/test$ x aim
1.0u 0.0s 0:01.02 99.0% 0+0k 0+96io 0pf+0w <= I experience no error here 
with "x aim".

username@computername:~/Desktop/test$ ls -l aim.def
-rw-rw-r-- 1 username username 330 Sep 18 16:04 aim.def <= What are your 
read permissions for aim.def?

username@computername:~/Desktop/test$ cat aim.def
5 ,'test.inaim', 'old','formatted',0
6 ,'test.outputaim',   'unknown','formatted',0
8 ,'test.struct','old','formatted',0
9 ,'test.clmsum','old','formatted',0
21,'test.surf',   'unknown','formatted',0
22,'test.crit',   'unknown','formatted',0
77,'test.aim_surface_errors',   'unknown','formatted',0

On 9/18/2015 1:28 PM, Bruno Landeros wrote:

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
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Re: [Wien] Problem with aim.def

2015-09-18 Thread Bruno Landeros
Dear Gavin:

I was trying to run inside a subdirectory created by the save_lawp -d option. 
This subdirectory was /home/bruno/Wien2k/hpn_final/hpn_final_converged.

I tried to run in a previous directory which is /home/bruno/Wien2k/hpn_final 
and it finally worked. Maybe something was wrong with the full path of the 
subdirectory. 

Thank you very much!  

To: wien@zeus.theochem.tuwien.ac.at
From: gs...@crimson.ua.edu
Date: Fri, 18 Sep 2015 16:24:59 -0600
Subject: Re: [Wien] Problem with aim.def


  

  
  
I do a quick test in a bash ($)
  terminal and this is what I get:

  

  username@computername:~/Desktop/test$ pwd

  /home/username/Desktop/test <= What is
your full path?  If it is long, try shorting it.  Is your
directory name "hpn_final_converged"
or this the name cutoff? 

  username@computername:~/Desktop/test$ rm aim.def <= Maybe, remove the 
aim.def and try again.

  username@computername:~/Desktop/test$ aim

ERROR IN OPENING AIM.DEF 

  AIM.DEF

  username@computername:~/Desktop/test$ aim aim.def

ERROR IN OPENING AIM.DEF 

  AIM.DEF

  username@computername:~/Desktop/test$ ls -l aim.def

  ls: cannot access aim.def: No such file or directory

  username@computername:~/Desktop/test$ x aim

  1.0u 0.0s 0:01.02 99.0% 0+0k 0+96io 0pf+0w <=
I experience no error here with "x aim".

  username@computername:~/Desktop/test$ ls -l aim.def

  -rw-rw-r-- 1 username username 330 Sep 18 16:04 aim.def <= What are your 
read permissions for
aim.def?

  username@computername:~/Desktop/test$ cat aim.def

  5 ,'test.inaim', 'old','formatted',0

  6 ,'test.outputaim',   'unknown','formatted',0

  8 ,'test.struct','old','formatted',0

  9 ,'test.clmsum','old','formatted',0

  21,'test.surf',   'unknown','formatted',0

  22,'test.crit',   'unknown','formatted',0

  77,'test.aim_surface_errors',   'unknown','formatted',0

  

  On 9/18/2015 1:28 PM, Bruno Landeros wrote:



  
  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

  


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