Dear all,
It seems very strange that when I run the example07: The error of "q not allowed" occurs when the command q2r.x is executed. I use the identical parameters as the example and do not change anything except the out_dir and pp_dir. Here are my input and output files: -------------------------------------------------------------------------------------------------- al.scf.fit.in &control calculation='scf' restart_mode='from_scratch', prefix='al', wf_collect=.true. pseudo_dir = '/home/soft/q-e-scm-2009-07-04/espresso/pseudo/', outdir='/home/taopeng/Documents/pwscf/examples/example07/trat/' / &system ibrav= 2, celldm(1) =7.5, nat= 1, ntyp= 1, ecutwfc =15.0, occupations='smearing', smearing='methfessel-paxton', degauss=0.05, la2F = .true., / &electrons conv_thr = 1.0d-8 mixing_beta = 0.7 / ATOMIC_SPECIES Al 26.98 Al.pz-vbc.UPF ATOMIC_POSITIONS Al 0.00 0.00 0.00 K_POINTS {automatic} 16 16 16 0 0 0 ------------------------------------------------------------------------------------------------ al.scf.in &control calculation='scf' restart_mode='from_scratch', prefix='al', wf_collect=.true. pseudo_dir = '/home/soft/q-e-scm-2009-07-04/espresso/pseudo/', outdir='/home/taopeng/Documents/pwscf/examples/example07/trat/' / &system ibrav= 2, celldm(1) =7.5, nat= 1, ntyp= 1, ecutwfc =15.0, occupations='smearing', smearing='methfessel-paxton', degauss=0.05 / &electrons conv_thr = 1.0d-8 mixing_beta = 0.7 / ATOMIC_SPECIES Al 26.98 Al.pz-vbc.UPF ATOMIC_POSITIONS Al 0.00 0.00 0.00 K_POINTS {automatic} 8 8 8 0 0 0 -------------------------------------------------------------------------------------------- al.elph.in Electron-phonon coefficients for Al &inputph tr2_ph=1.0d-10, prefix='al', fildvscf='aldv', amass(1)=26.98, outdir='/home/taopeng/Documents/pwscf/examples/example07/trat/', fildyn='al.dyn', elph=.true., trans=.true., ldisp=.true. nq1=4, nq2=4, nq3=4 / --------------------------------------------------------------------------------------------- q2r.in &input zasr='simple', fildyn='al.dyn', flfrc='Al444.fc', la2F=.true. / --------------------------------------------------------------------------------------------- q2r.out ............................ reading force constants from file al.dyn8 nqs= 6 q= -0.50000000 -1.00000000 0.00000000 q= 0.00000000 1.00000000 0.50000000 q= 0.00000000 -1.00000000 -0.50000000 q= 0.50000000 1.00000000 0.00000000 q= -1.00000000 -0.50000000 0.00000000 q= 0.00000000 -0.50000000 -1.00000000 q-space grid ok, #points = 64 fft-check success (sum of imaginary terms < 10^-12) Preparing gamma for a2F %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from init : error # 1 q not allowed %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... Thanks in advance! Warmest regards, Peng Tao -- ------------------------------------------------------------------- PH.D. candidate Peng Tao Magnetism and Magnetic Materials Division National Laboratory for Material Science Institute of Metal Research, Chinese Academy of Sciences Phone +86-024-83978751 ------------------------------------------------------------------- -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120711/cbda0ffd/attachment-0001.htm