I have calculated the phonon dispersion on the single-cell level with Quantum ESPRESSO with using this procedure:
at first I performed a self consistent field calculation:
&CONTROL
calculation = "scf"
max_seconds = 8.64000e+04
pseudo_dir = "./UPF/pseudo_lda_ncpp"
prefix = "rutile"
verbosity = "high"
/
&SYSTEM
celldm(1) = 8.56538612
celldm(3) = 0.640657359
ecutrho = 5.60000e+02
ecutwfc = 8.00000e+01
ibrav = 6
nat = 2
ntyp = 2
occupations = "fixed"
space_group = 136
/
&ELECTRONS
conv_thr = 1.00000e-10
electron_maxstep = 200
mixing_beta = 4.00000e-01
startingpot = "atomic"
startingwfc = "atomic+random"
/
ATOMIC_SPECIES
Ti 47.86700 Ti.upf
O 15.99940 O.upf
ATOMIC_POSITIONS {crystal_sg}
Ti 0 0 0
O 0.3048408240 0.3048408240 0.0000000000
K_POINTS {automatic}
9 9 12 0 0 0
then I performed a nscf calculation with an input fil which's equal to the previous one in every parameter but the K_points (I used a K_POINTS {automatic} 13 13 16 0 0 0
grid),
at last I calculated phonon with such an input:
&Inputph
outdir = './'
prefix = 'rutile'
fildyn = 'rutile.dyn'
nq1 = 3
nq2 = 3
nq3 = 3
ldisp = .true.
verbosity = 'high'
tr2_ph = 1.0d-14
nmix_ph = 12
qplot = .true.
/
7
0.0000000000 0.0000000000 0.0000000000 1 GAMMA
0.5000000000 0.5000000000 0.0000000000 1 M
0.0000000000 0.5000000000 0.0000000000 1 X
0.0000000000 0.0000000000 0.0000000000 1 GAMMA
0.0000000000 0.0000000000 0.5000000000 1 Z
0.0000000000 0.5000000000 0.5000000000 1 R
0.5000000000 0.5000000000 0.5000000000 1 A
Now, I'm getting to the hard part: I've obtained phonons correctly but I'm somehow not able to run the q2r.x package in the right way, since I only obtain "q point not allowed". What's the origin of this error? How can I get rid of it?
By the way this is my q2r.x code:
&INPUT
fildyn = 'rutile.dyn'
flfrc = 'rutile.fc'
zasr = 'crystal'
/
Thank you all in advance!