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

[Krishnendu Mukherjee]

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:

------------------------------------------------------------------------------------------------------------
/home/krishna/QE/qe-6.2-examples/PHonon/examples/example02 : starting

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/qe-6.2/tmpdir
  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/qe-6.2/tmpdir... done
  running the scf calculation..../run_exampleFe: line 152: check_failure:
command not found
 done
  running the phonon calculation ..../run_exampleFe: line 172:
check_failure: command not found
 done
  transforming C(q) => C(R)...STOP 1
./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 = '�m ')
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..."gnuplot.tmp", line 24:
warning: Skipping unreadable file "freq.plot"
"gnuplot.tmp", line 24: No data in plot

./run_exampleFe: line 250: check_failure: command not found
 done
  calculating phonon DOS ...At line 795 of file matdyn.f90 (unit = 1, file
= '�Mk ')
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
[krishna at krishna example02]$
-----------------------------------------------------------------------------------------------------------------


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.

Another issue I noted is that fe.dyn1 to fe.dyn13 is created in xml format.

And q2r.out gave the error:

 Error in routine q2r (1):
     file fe.dyn1 missing!

Thanks,
Best regards,
Krishnendu

-- 
Dr. Krishnendu Mukherjee,

Principal Scientist,
CSIR-NML,
Jamshedpur.
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