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 < [email protected]> 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.
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