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.
run_exampleFe
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