Dear users, I'm doing phonon calculation for CaO with following input script:
#!/bin/sh for a in 6.1141 do for NK in 11 do cat > ${a}.in << EOF &control calculation = 'scf', prefix = '${a}' tprnfor=.true. tstress=.true. verbosity='high' outdir = '/home/user/qha1/' pseudo_dir = '/home/user/qha1/pseudo/' / &system ibrav = 2, celldm(1) = $a, nat = 2, ntyp = 2, ecutwfc = 100, / &electrons diagonalization='david' mixing_mode = 'plain' mixing_beta = 0.7 conv_thr = 1.0d-8 / ATOMIC_SPECIES Ca 40.078 Ca.pbe-nsp-van.UPF O 15.999 O.pbe-van_ak.UPF ATOMIC_POSITIONS Ca 0.0 0.0 0.0 O 0.50 0.50 0.50 K_POINTS (automatic) $NK $NK $NK 1 1 1 --- ciao &inputph tr2_ph=1.0d-12, prefix='${a}', fildyn='${a}.dyn', ldisp=.TRUE. fildyn='${a}.dyn', nq1=4, nq2=4, nq3=4, / &input fildyn='${a}.dyn', zasr='simple', flfrc='${a}.fc' / EOF mpirun -np 40 -machinefile x1 /apps/codes/qe/6.4/bin/q2r.x < ${a}.in > ${a}q2r.out done done The above script runs well for q2r.x for nq1=nq2=nq3=4 but for nq1=nq2=nq3=6, following error is displayed: At line 273 of file io_dyn_mat_old.f90 (unit = 1, file = '6.1141.dyn3') Fortran runtime error: Bad real number in item 3 of list input -------------------------------------------------------------------------- mpirun detected that one or more processes exited with non-zero status, thus causing the job to be terminated. The first process to do so was: Process name: [[26690,1],0] Exit code: 2 -------------------------------------------------------------------------- *Any kind of help is appreciated.*
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