I've been trying to run some phonon dispersion calculations and I cannot get the matdyn.x routine to work. I've tried several different tutorials, but none work. Currently I'm using quantun espresso 6.6 (since that is the oldest version available), because the newest version wouldn't allow even the ph.in codes, running on Ubuntu from the windows subsystem for linux.
Here is my input file named "dynmat.in"
fildyn = 'dyn',
asr = 'simple',
lperm = .true.,
q(1)=1.0,
q(2)=0.0,
q(3)=0.0,
filout = 'phonon_freq.out'
/
Also, my output files from the ph calculation are named "dyn#", where #={0,1,2,3,4,5,6,7}.
I keep getting the error:
Error in routine matdyn (5010):
reading input namelist
Just in case, here are all the other codes:
scf.in >>
&control
calculation = 'scf'
prefix = 'gaas',
pseudo_dir = './',
outdir = './'
/
&system
ibrav = 2,
celldm(1) = 10.4749,
nat = 2,
ntyp = 2,
ecutwfc = 40.0,
/
&electrons
/
ATOMIC_SPECIES
Ga 1.0 Ga.pz-bhs.UPF
As 1.0 As.pz-bhs.UPF
ATOMIC_POSITIONS crystal
Ga 0.00 0.00 0.00
As 0.25 0.25 0.25
K_POINTS automatic
6 6 6 1 1 1
ph.in >>
phonons of GaAs
&inputph
prefix = 'gaas',
amass(1) = 69.723,
amass(2) = 74.9216,
epsil = .true.,
zeu = .true.,
fildyn = 'dyn',
tr2_ph = 1.0d-14,
ldisp = .true.,
nq1 = 4,
nq2 = 4,
nq3 = 4,
/
q2r.in >>
&input
fildyn = 'dyn',
flfrc = 'gaas.fc'
/