Dear Quantum Espresso Users I am running phonon of ZnO using qe version 6.6 that is compiled using MPIF90=mpiifort F90=mpiifort F77=mpiifort CC=mpiicc --disable-openmp --enable-parallel --with-scalapack=intel
I am getting the same erro what is reported at the below thread. https://gitlab.com/QEF/q-e/-/merge_requests/1069 Could someone please help me what should I do to resolve this? Thank you Rekha <https://gitlab.com/QEF/q-e/-/merge_requests/1069> My input files are given below: <https://gitlab.com/QEF/q-e/-/merge_requests/1069> &CONTROL calculation = 'scf' restart_mode = 'from_scratch' outdir = './tmp' pseudo_dir = '~/PPs' prefix = 'pwscf' ! disk_io = 'none' verbosity = 'default' etot_conv_thr = 0.00001 forc_conv_thr = 0.0001 nstep = 400 tstress = .true. tprnfor = .true. / &SYSTEM ibrav = 0 nat = 4 ntyp = 2 ecutwfc = 85 ecutrho = 680 / &ELECTRONS electron_maxstep = 200 conv_thr = 1.0D-10 mixing_beta = 0.5 / &IONS ion_dynamics = 'bfgs' / &CELL / ATOMIC_SPECIES Zn 65.3900000000 Zn_pbe_v1.uspp.F.UPF O 15.9994000000 O.pbe-n-kjpaw_psl.0.1.UPF CELL_PARAMETERS (bohr) 6.203108717 0.000000000 0.000000000 -3.101554358 5.372049731 0.000000000 0.000000000 0.000000000 10.009137584 ATOMIC_POSITIONS (crystal) Zn 0.3333330000 0.6666670000 0.0005525525 Zn 0.6666670000 0.3333330000 0.5005525525 O 0.3333330000 0.6666670000 0.3797574475 O 0.6666670000 0.3333330000 0.8797574475 K_POINTS automatic 8 8 4 0 0 0 &inputph recover=.true., tr2_ph = 1.0d-12 prefix ='pwscf' alpha_mix =0.3 ldisp = .true., trans=.true., fildvscf='dvscf' electron_phonon= " " nq1=4 nq2=4 nq3=2 outdir ='./tmp' fildyn = 'zno.dyn' / -- Best wishes Ms. Rekha Teaching Assistant, Department of Physics RK college, Jaipur, India Mob.: +11 91-95 790 71 697 Email: rekha1997...@gmail.com
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