It is likely related to the usage of "ibrav=0". Most of the problems related to this case have been fixed in subsequent releases
Paolo On Thu, Jun 2, 2016 at 8:54 AM, oyxf328 <[email protected]> wrote: > Dear developer： > I am calculating the electron_phonon coupling and the lambda of > superconduct case(FeSe) using the version 5.1. > First step, I have done the phonon calculation to obtain the fildvscf, > fildrho and fildyn。 These files saved in the directory. The second step, I > need to calculate the electron_phonon using the saved fildvscf and fildyn. > But I always was prevented by the following errors: > > forrtl: severe (59): list-directed I/O syntax error, unit 26, file > /data2/ouyang/work/fese-qe/NM+CAFM/3/fese.dyn3 > Image PC Routine Line Source > ph.x 0000000000B6985D Unknown Unknown Unknown > ph.x 0000000000B68365 Unknown Unknown Unknown > ph.x 0000000000B053D9 Unknown Unknown Unknown > ph.x 0000000000A8E45A Unknown Unknown Unknown > ph.x 0000000000A8DC50 Unknown Unknown Unknown > ph.x 0000000000ABFE3B Unknown Unknown Unknown > ph.x 0000000000ABD9C8 Unknown Unknown Unknown > ph.x 0000000000459FE0 readmat_ 192 > elphon.f90 > ph.x 000000000045659A elphon_ 110 > elphon.f90 > ph.x 0000000000447166 do_phonon_ 95 > do_phonon.f90 > ph.x 000000000044429C MAIN__ 75 > phonon.f90 > ph.x 00000000004441DC Unknown Unknown Unknown > libc.so.6 000000328BE1D994 Unknown Unknown Unknown > ph.x 00000000004440E9 Unknown Unknown Unknown > I will list the input files as following: > the first input file for scf: > &control > calculation = 'scf' > restart_mode = 'from_scratch' > prefix = 'fese' > pseudo_dir = > '/data2/ouyang/software/espresso-5.1/espresso-5.1/pseudo/' > outdir = './tempdir/' > / > &system > ibrav = 0 > nat = 4 > ntyp = 4 > ecutwfc = 60 > ecutrho = 600 > occupations = 'smearing' > smearing = 'methfessel-paxton' > degauss = 0.02 > nspin = 2 > starting_magnetization(1) =1 > starting_magnetization(2) =-1 > starting_magnetization(3) =0 > starting_magnetization(4) =0 > / > &electrons > electron_maxstep = 50 > conv_thr = 1.0D-14 > mixing_beta = 0.7 > mixing_mode = 'plain' > / > ATOMIC_SPECIES > Fe1 55.845 Fe.pbe-nd-rrkjus.UPF > Fe2 55.845 Fe.pbe-nd-rrkjus.UPF > Se1 78.960 Se.pbe-n-rrkjus_psl.0.2.UPF > Se2 78.960 Se.pbe-n-rrkjus_psl.0.2.UPF > CELL_PARAMETERS {angstrom} > 3.754198 0.000000 0.000000 > 0.000000 3.754198 0.000000 > 0.000000 0.000000 6.545954 > ATOMIC_POSITIONS {crystal} > Fe1 0.750000 0.250000 0.000000 > Fe2 0.250000 0.750000 0.000000 > Se1 0.750000 0.750000 0.774837 > Se2 0.250000 0.250000 0.225163 > K_POINTS (automatic) > 12 12 6 0 0 0 > > > The second file for phonon calculation: > Electron-phonon coefficients for fese > &inputph > tr2_ph=1.0e-14 > alpha_mix=0.3 > prefix='fese' > fildvscf='fesedv' > fildrho='drho' > amass(1)=55.845 > amass(2)=55.845 > amass(3)=78.96 > amass(4)=78.96 > outdir='tempdir' > fildyn='fese.dyn' > start_q = 3 > last_q = 3 > trans=.true. > ldisp=.true. > nq1=2, nq2=2, nq3=2 > > > The third file for calculating the electron_phonon using the saved fildyn > and fildvscf : > Electron-phonon coefficients for fese > &inputph > tr2_ph=1.0e-14 > alpha_mix=0.3 > prefix='fese' > fildvscf='fesedv' > fildrho='drho' > amass(1)=55.845 > amass(2)=55.845 > amass(3)=78.96 > amass(4)=78.96 > electron_phonon='interpolated' > el_ph_sigma=0.005 > el_ph_nsigma=20 > outdir='tempdir' > fildyn='fese.dyn' > start_q = 3 > last_q = 3 > trans=.false. > ldisp=.true. > nq1=2, nq2=2, nq3=2 > > > I want to know how to solve the problem. I will be very appreciative for > your answer.. > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
