Dear all,
I start to calculate phonon with SOC , and the program created .dyn.xml
But when I start to calculate q2r.x and matdyn, it gives me an error: STOP
1
At line 798 of file matdyn.f90 (unit = 1, file = '')
Fortran runtime error: File 'tinisn_scfsoc.fc' does not exist
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine q2r (1):
error reading input namelist
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
q2r.x.in : #!/bin/sh -f
PREFIX="tinisn_scfsoc"
#--------------------------------------
# q2r
cat > $PREFIX.q2r.in << EOF
&input
fildyn='$PREFIX.dyn.xml',
zasr='simple',
flfrc='$PREFIX.fc'
EOF
/home-fs4/hp0273/espresso-5.2.1/PHonon/PH/q2r.x < $PREFIX.q2r.in | tee
$PREFIX.q2r.out
~
~
Best,
Maedeh Zahedifar
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