[QE-users] Electron-phonon calculation exited during running

[Jibiao Li]

Dear All, 



I try to perform el-ph calculations using ph.x (current developer version)with the input below, but the calculations stopped and exited just before  the initiation of electron-phonon interaction  calculations.  Is this a bug of ph.x ? Any solution to this issue? Thank you so much!



... ...



     q = (    0.000000000   0.000000000   0.000000000 ) 

 **************************************************************************
     freq (    1) =     -12.236460 [THz] =    -408.164367 [cm-1]
     freq (    2) =     -12.236460 [THz] =    -408.164367 [cm-1]
     freq (    3) =     -12.236460 [THz] =    -408.164367 [cm-1]
     freq (    4) =       0.279927 [THz] =       9.337362 [cm-1]
     freq (    5) =       0.279927 [THz] =       9.337362 [cm-1]
     freq (    6) =       0.279927 [THz] =       9.337362 [cm-1]
     freq (    7) =       9.332407 [THz] =     311.295591 [cm-1]
     freq (    8) =       9.332407 [THz] =     311.295591 [cm-1]
     freq (    9) =       9.332407 [THz] =     311.295591 [cm-1]
     freq (   10) =      25.786128 [THz] =     860.132635 [cm-1]
     freq (   11) =      25.786128 [THz] =     860.132635 [cm-1]
     freq (   12) =      25.786128 [THz] =     860.132635 [cm-1]
     freq (   13) =      31.282119 [THz] =    1043.459172 [cm-1]
     freq (   14) =      31.282119 [THz] =    1043.459172 [cm-1]
     freq (   15) =      31.282119 [THz] =    1043.459172 [cm-1]
     freq (   16) =      38.547065 [THz] =    1285.791689 [cm-1]
     freq (   17) =      38.547065 [THz] =    1285.791689 [cm-1]
     freq (   18) =      38.547065 [THz] =    1285.791689 [cm-1]
     freq (   19) =      47.476599 [THz] =    1583.648886 [cm-1]
     freq (   20) =      47.476599 [THz] =    1583.648886 [cm-1]
     freq (   21) =      47.476599 [THz] =    1583.648886 [cm-1]
     freq (   22) =      48.297068 [THz] =    1611.016770 [cm-1]
     freq (   23) =      48.297068 [THz] =    1611.016770 [cm-1]
     freq (   24) =      48.297068 [THz] =    1611.016770 [cm-1]
 **************************************************************************


     electron-phonon interaction  ...

forrtl: severe (24): end-of-file during read, unit 40, file /home/jibiaoli/calc/H3S/cubic/pres_exp/Tc/./bulk.a2Fsave
Image              PC                Routine            Line        Source             
ph.x               00000000014D6D1B  Unknown               Unknown  Unknown
ph.x               000000000151119F  Unknown               Unknown  Unknown
ph.x               000000000043F1CE  elphsum_                  806  elphon.f90
ph.x               00000000004161B6  do_phonon_                143  do_phonon.f90
ph.x               000000000041047E  MAIN__                     87  phonon.f90
ph.x               00000000004103B2  Unknown               Unknown  Unknown
libc-2.27.so       00007F1F306D3B97  __libc_start_main     Unknown  Unknown
ph.x               000000000041029A  Unknown               Unknown  Unknown
--------------------------------------------------------------------------
Primary job  terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.




Phonon for bulk 
 &inputph
  tr2_ph=1.0d-14,
  alpha_mix(1)=0.3,
  prefix='bulk',
  fildvscf='bulk.dv',
  amass(1)=1.00794,
  amass(2)=32.065,
  outdir='./',
  fildyn='bulk.dyn',
  electron_phonon='interpolated',
  el_ph_sigma=0.005,
  el_ph_nsigma=10,
  trans=.true.,
  ldisp=.true.,
  nq1=8, nq2=8, nq3=8,
  search_sym=.false.,
 /




Dr. Jibiao Li, 
Department of Material Science and Engineering
Yangtze Normal University
Juxian Dadao 16#, Fuling, Chongqing, China
Email: jibiaoli at yznu.edu.cn, jibiaoli at foxmail.com, jibiao.li at hotmail.com
Homepage: https://www.researchgate.net/profile/Jibiao_Li
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