[Wien] Elastic constants of a surface(2D material)

[Amir lot]

Dear Wien2k users
Can you guide me how i can calculate elastic constants of a surface or 
two-dimensional materials using 
Energy approach?
With best 
Amir___
Wien mailing list
Wien@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

[Wien] case.inop output issue [solved] just to inform Dr. Pavel

[Dr. K. C. Bhamu]

[Wien] case.inop output issue



Thank you Gavin and Pavel

It was issue in case.injoint


Kind regards

Bhamu
___
Wien mailing list
Wien@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

[Wien] runsp_c_lapw issue [unmatched] >> It seems, it not harmful

[Dr. K. C. Bhamu]

Dear Elias
Thank you very much for kind and informative response.
I do not see that the "unmatched ." message is harmful.

See my point by point reply on your question:

[Wien] runsp_c_lapw issue [unmatched] not solved even after looking on
mailing list


Ah, the csh!  You have got to love a good error message.

First question: Does the calculation stop there?  I am under the
impression that sometimes this “Unmatched "” is sometimes “harmless”.
If so, is there any other error message?  “Unmatched "” is not even
the last output.


Reply: No, scf conversed without any problem.

Second question: are those asterisks (*) part of the output or did you
add them?

Reply:  I added these asterisks (*)


> kcbhamu@Lenovo-B570:~/wien_work/test_case/AAO_LU_50$ csh -v
> $WIENROOT/run_lapw -NI -i 1

Third question: You wrote ‘runsp_c’ gave you problems but ‘runsp’
works fine, yet now you are testing ‘run’.  What gives?


*Additional information: *
Conclusion about commands:
runsp_c -orb   >> gives same message
runsp_c   >> gives same message
runsp -orb   works fine
runsp  works fine
run  >>> does not work with DFT+U case


Reply:  I invoke only "run" for a DFT+U case then it gives me:

*bhamu_xxx$* run
hup: Command not found.
 LAPW0 END
LAPW1 - Error

>   stop error
*bhamu_x$* *cat *.error*
 'INILPW' - can't open unit:  18

 'INILPW' -filename: AAO_LU_50.vsp

 'INILPW' -  status: old  form: formatted

 'LAPW1' - INILPW aborted unsuccessfully.
*Bhamu_$ *

Reply for your final query:
*bhamu_$* csh --version
$?tcsh: No match.
*bhamu_$*tcsh --version
tcsh 6.18.01 (Astron) 2012-02-14 (x86_64-unknown-linux) options
wide,nls,dl,al,kan,rh,nd,color,filec
*bhamu_$*$




Sincerely

Bhamu
___
Wien mailing list
Wien@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

Re: [Wien] runsp_c_lapw issue [unmatched] not solved even after looking on mailing list

[Elias Assmann]

On 11/24/2016 08:57 PM, Dr. K. C. Bhamu wrote:
> 1. Initialised without any problem.
> 2. runsp_lapw -orb -ec 0.0001 -cc 0.0005 -i 2 -fc 2  works fine
> but if I run
> 3. runsp_c_lapw -orb -ec 0.0001 -cc 0.0005 -i 2 -fc 2 gave me two
> problems:

>  hup: Command not found.
>  LAPW0 END
>  ORB   END
>  ORB   END
>  LAPW1 END
>  LAPW2 END
> LAPWDM END
>  CORE  END
>  CORE  END
>  MIXER END
> Unmatched ".
>  MIXER END
> Unmatched ".
> in cycle 2 
> 

Ah, the csh!  You have got to love a good error message.

First question: Does the calculation stop there?  I am under the
impression that sometimes this “Unmatched "” is sometimes “harmless”.
If so, is there any other error message?  “Unmatched "” is not even
the last output.

Second question: are those asterisks (*) part of the output or did you
add them?

> kcbhamu@Lenovo-B570:~/wien_work/test_case/AAO_LU_50$ csh -v
> $WIENROOT/run_lapw -NI -i 1

Third question: You wrote ‘runsp_c’ gave you problems but ‘runsp’
works fine, yet now you are testing ‘run’.  What gives?

> the out put of this command is this (I do not understand what is mean by
> this output) and I see and error message at the bottom:

Sometimes, reading the fine manual really helps: ‘man csh’ says
(search for ‘-v’)

  -v Sets the ‘verbose’ shell variable, so that command input is
 echoed after history substitution.

and further down (searching for ‘verbose’ now)

  verbose If set, causes the words of each command to be printed,
  after history substitution (if any).  Set by the -v command
  line option.

So, first thing I notice in the output that you posted is that
“Unmatched "” does not appear!  Instead, at the end, you have

> lapw1full:
> total_exec lapw1 $it0 $para $nohns $readHinv0 $cmplx $scratchstring
> LAPW1 - Error
> printf "\n>   stop error\n" >> $dayfile
> printf "\n>   stop error\n"
> 
> *>   stop error*
> *exit 9*

which is probably a totally unrelated error.  (I suspect it is related
to the question which script you are running …)

One more comment:

> hup
> hup: Command not found.

I do not know where that comes from since ‘hup’ is supposed to be a
csh builtin.  (Or is it tcsh only?  You can see which version you are
running with ‘csh --version’.)  Anyway, it should not be a problem.


Elias



signature.asc
Description: OpenPGP digital signature
___
Wien mailing list
Wien@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