[Pw_forum] Example07

[Stefano Baroni]

Hi Eyvaz:


On Aug 30, 2010, at 7:47 PM, Eyvaz Isaev wrote:

> Hi Paul,
> 
> Enclosed file contains lambda.f90, as well as matdyn.f90 etc. files. In fact, matdyn now contains 
> all ingredients to calculate lambda and T_c. In this sense lambda.f90 is now obsolete, nevertheless,  you can use it.

I think it would be best to leave advanced features out of "basic" routines/codes. Personally, I would prefer to have many small apllications each doing clearly a well defined task, rather than a general-purpose code doing everything according to the input keyword ...

... just a matter of personal preference (but also of programming hygiene fro those who will have to soild their hands in the codes written by others ...)

This being said, I am most happy that you (and a few others) take the time to contribute with their codes to effort of this small but lively community.

Best wishes,
Stefano

> 
> This files were used within QE 4.2. Any problem, please contact me.
> 
> Bests,
> Eyvaz. 
> 
> From: w2agz <w2agz at pacbell.net>
> To: PWSCF Forum <pw_forum at pwscf.org>
> Sent: Mon, August 30, 2010 3:30:16 AM
> Subject: Re: [Pw_forum] Example07
> 
> Eyvaz, thanks for getting back.  Good to hear from you again.  -Paul
> 
> From: Eyvaz Isaev
> Sent: Sunday, August 29, 2010 3:36 PM
> To: PWSCF Forum
> Subject: Re: [Pw_forum] Example07
> 
> Hi Paul,
> 
> No, this is a (g)fortran issue.  I will fix it asap.
> 
> Eyvaz.
>  
> -------------------------------------------------------------------
> Prof. Eyvaz Isaev, 
> Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden 
> Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, 
> isaev at ifm.liu.se, eyvaz_isaev at yahoo.com
> 
> 
> From: w2agz <w2agz at pacbell.net>
> To: pw_forum at pwscf.org
> Sent: Sun, August 29, 2010 11:48:45 PM
> Subject: [Pw_forum] Example07
> 
> To All QE Gurus:
>  
> A few days ago, I downloaded de-tared, configured and made espresso-4.2.1, both on my trusty old linux box, and new Win 7 one running VirtualBox.  On the former I use an old Kubuntu 7-something and the latter the most recent release, 10-something.  Both use bash shell scripting.  I started running the examples, and everything was going swimmingly until I got to my favorite, Example07, and on both boxes got the same error on the "lambda.x" step (I inserted the relevant .f90 code) below:
> ****************************************************************
> running matdyn for a2F(omega) calculation...  done
>   running lambda.x for lambda calculation...At line 98 of file lambda.f90
> Fortran runtime error: Constant string in input format
> (5x,'Gaussian Broadening: ',f7.3,' Ry, ngauss=',i4)
>                           ^
> Error condition encountered during test: exit status = 2
> Aborting
>  
> (Fortran code)
>  read (iuelph,9000) degauss1, ngauss1
> 9000 format(5x,'Gaussian Broadening: ',f7.3,' Ry, ngauss=',i4)
>  
> $ECHO "  running lambda.x for lambda calculation...\c"
> $LAMBDA_COMMAND < lambda.in > lambda.out
> check_failure $?         
> ******************************************************************          
> I thought it might be a "check_failure" thing (I've had trouble with that before), so I commented out all references to the exec...but it still occurred.   Maybe a bash issue?
>  
> -Paul
> 
> 
> 
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---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center - Trieste
http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)

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