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?
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&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
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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 /
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q2r.x
&input fildyn = 'Au.dyn' zasr = 'crystal' flfrc = 'Au.fc' /
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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.