It works for me (with a different pseudopotential but it doesn't matter: the error you report cannot be related to the pseudopotential used), at least in the latest development version
Paolo On Fri, Nov 5, 2021 at 11:23 PM Ashis Kundu <[email protected]> wrote: > Dear all, > > I have calculated the phonon dispersion of Al with fcc symmetry, and there > is no issue. Now I have been trying to calculate the phonon dispersion of > Al with Orthorhombic symmetry using ibrav=10. I am getting the below error > when running q2r.x > ------------------------------- > Error in routine init (1): > q not allowed > ------------------------------- > I have also tried some suggested solutions but still getting the error "q > not allowed." The link is given below > https://gitlab.com/QEF/q-e/-/issues/153 > > Note: I have noticed that the celldm(2) is written infinite in the output > file from phonon calculations, but the ph.x runs successfully. > > > *scf.in <http://scf.in>:*&control > calculation = 'scf' > prefix = 'Al' > pseudo_dir = '../pp' > outdir = './' > wf_collect = .true. > / > &system > ibrav = 10 > celldm(1) = 7.4861 > celldm(2) = 1.00000000 > celldm(3) = 1.00000000 > nat = 1 > ntyp = 1 > ecutwfc = 60 > occupations = 'smearing' > smearing = 'mp' > degauss = 0.02 > / > &electrons > diagonalization = 'david' > mixing_beta = 0.7 > conv_thr = 1.0d-10 > / > ATOMIC_SPECIES > Al 26.982 Al.pw-mt_fhi.UPF > ATOMIC_POSITIONS {crystal} > Al 0.00 0.00 0.00 > K_POINTS {automatic} > 15 15 15 0 0 0 > > > *ph.in <http://ph.in>:* > phonon > &inputph > prefix = 'Al' > fildyn = 'Al.dyn' > fildvscf = 'dvscf' > ldisp = .true. > epsil = .false. > nq1 = 2 > nq2 = 2 > nq3 = 2 > tr2_ph = 1.0d-14 > / > > *q2r.in <http://q2r.in>:* &input > fildyn = 'Al.dyn' > zasr = 'simple' > flfrc = 'Al.fc' > / > > Please let me know if I am doing anything wrong or if there is any > solution for "q not allowed" when running q2r.x > > Best regards, > Ashis > > > > > > -- > _____________________________________ > Institute for Advanced Study > Shenzhen University > Shenzhen,Guangdong,China > Ph.: 13143400965 > E-mail: [email protected] > [email protected] > ______________________________________ > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 206, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
scf.out
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q2r.out
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