Hi QE experts,
I want to plot the phonon dispersion of Au. I successfully ran pw.x and
ph.x. (I am sharing the input files as follows). However, while running
q2r.x, I have found the error " nc already filled: wrong q grid or wrong
nr". Would you please see the inputs where I have made any mistakes?
%%%%%%%%%%%%%%%%%%%
&CONTROL
calculation = 'scf'
outdir = './out/'
prefix = 'Au'
pseudo_dir = './'
/
&SYSTEM
degauss = 0.01
ecutwfc = 100
ibrav = 0
nat = 1
ntyp = 1
occupations = 'smearing'
smearing = 'mp'
nosym = .TRUE.
noinv = .TRUE.
/
&ELECTRONS
diagonalization='cg'
conv_thr = 1.0e-10
mixing_beta = 0.4
/
ATOMIC_SPECIES
Au 196.966569 Au_ONCV_PBEsol-1.0.upf
ATOMIC_POSITIONS crystal
Au 0.0000000000 0.0000000000 0.0000000000
K_POINTS automatic
15 15 15 0 0 0
CELL_PARAMETERS angstrom
0.000000235 2.037568691 2.037568574
2.037568691 0.000000117 2.037568574
2.037568691 2.037568574 0.000000000
%%%%%%%%%%%%%%%%%%%
Ph.x
&inputph
amass(1) = 196.966569,
prefix = 'Au',
outdir = './out',
ldisp = .true.,
fildyn = 'Au.dyn',
tr2_ph = 1.0d-14,
nq1 = 4,
nq2 = 4,
nq3 = 4
/
%%%%%%%%%%
q2r.x
&input
fildyn = 'Au.dyn'
zasr = 'crystal'
flfrc = 'Au.fc'
/
%%%%%%%%%%%%
The error message while running q2r.x is:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
task # 36 from init : error # 1
nc already filled: wrong q grid or wrong nr
%%%%%%%%%%%%%%%%%%%%%%%%%%%%% nc already filled: wrong q grid or wrong
nr
Thank you in advance for your time.
Best
M J Hasan
PhD student
Mechanical Engineering
University of Maine
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