[Pw_forum] Guidance regarding calculation of fephdos of bcc iron ferrite

[Krishnendu Mukherjee]

Dear Experts,

Please ignore my last e-mail (see attached below). I found out an error. In
the command

fildyn = 'fe.dyn',

at
# phonon calculation on a (444) uniform grid of q-points

I gave it wrongly as 'fe.dyn,

I corrected it and the program is running now doing the phonon calculation,

Sorry for the inconvenience caused,

Best regards,
Krishnendu


On Wed, Dec 6, 2017 at 12:31 PM, Krishnendu Mukherjee <
krishnendu.mukherjee789 at gmail.com> wrote:

>
> Respected Experts,
>
> I wish to calculate the Vibrational free energy of bcc iron ferrite using
> the fqha.x command. For that I want to calculate fephdos.
>
>  I started modifying the qe-6.2-examples/PHonon/examples/example02. The
> examples was for AlAs. I modified it as far as I could.
>
> I got the following errors while running it:
>
> This example shows how to calculate interatomic force constants in
> real space for Fe.
>
>   executables directory: /home/krishna/QE/qe-6.2/bin
>   pseudo directory:      /home/krishna/QE/qe-6.2/pseudo
>   temporary directory:   /home/krishna/QE
>   checking that needed directories and files exist... done
>
>   running pw.x as:      /home/krishna/QE/qe-6.2/bin/pw.x
>   running ph.x as:      /home/krishna/QE/qe-6.2/bin/ph.x
>   running q2r.x as:     /home/krishna/QE/qe-6.2/bin/q2r.x
>   running matdyn.x as:  /home/krishna/QE/qe-6.2/bin/matdyn.x
>   running plotband.x as: /home/krishna/QE/qe-6.2/bin/plotband.x
>   running gnuplot as: /usr/bin/gnuplot
>
>   cleaning /home/krishna/QE... done
>   running the scf calculation..../run_exampleFe: line 152: check_failure:
> command not found
>  done
>   running the phonon calculation ...STOP 1
> ./run_exampleFe: line 172: check_failure: command not found
>  done
>   transforming C(q) => C(R)...At line 144 of file q2r.f90 (unit = 5, file
> = 'stdin')
> Fortran runtime error: End of file
> ./run_exampleFe: line 183: check_failure: command not found
>  done
>   recalculating omega(q) from C(R)...At line 795 of file matdyn.f90 (unit
> = 1, file = '�� ')
> Fortran runtime error: File 'fe444.fc' does not exist
> ./run_exampleFe: line 202: check_failure: command not found
>  done
>   writing the phonon dispersions in freq.plot...STOP Error reading file
> header
> ./run_exampleFe: line 216: check_failure: command not found
>  done
>   creating the postscript file fe.dispersion.ps..../run_exampleFe: line
> 250: check_failure: command not found
>  done
>   calculating phonon DOS ...At line 795 of file matdyn.f90 (unit = 1, file
> = '�ݝ ')
> Fortran runtime error: File 'fe444.fc' does not exist
> ./run_exampleFe: line 264: check_failure: command not found
>  done
>   generating plot of phonon_dos in the file fe.phdos.ps..."gnuplot1.tmp",
> line 9: warning: Skipping unreadable file "fe.phdos"
> "gnuplot1.tmp", line 9: No data in plot
>
> ./run_exampleFe: line 283: check_failure: command not found
>  done
>
> /home/krishna/QE/qe-6.2-examples/PHonon/examples/example02: done
>
>
> Can you please guide me with correction of the problem. Or else if there
> is some example with phdos calculation of bcc iron ferrite please help me
> with that.
>
> I am including the modified set up so that you can possibly guide me with
> identifying the error,
>
> Thanks,
> Best regards,
> Krishnendu
>
>
> --
> Dr. Krishnendu Mukherjee,
>
> Principal Scientist,
> CSIR-NML,
> Jamshedpur.
>



-- 
Dr. Krishnendu Mukherjee,

Principal Scientist,
CSIR-NML,
Jamshedpur.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20171206/401e7ad9/attachment.html>