[Pw_forum] error of calculation for electeon-phonon using the saved fildvscf and fildyn

[Paolo Giannozzi]

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 <oyxf328 at 126.com> 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..
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-- 
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