EPW Forum

Posted: **Mon Oct 07, 2024 2:14 pm**

Dear EPW Community,

I am encountering a list-directed I/O syntax error while running the EPW module of Quantum Espresso. Here are the details of the issue:

Error Message:

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forrtl: severe (59): list-directed I/O syntax error, unit 65, file .../zrn.a2f
Image              PC                Routine            Line        Source
epw.x              0000000000D9076E  for_read_seq_lis_     Unknown  Unknown
epw.x              0000000000D8FC4C  for_read_seq_lis      Unknown  Unknown
epw.x              00000000006D3E89  Unknown               Unknown  Unknown
epw.x              00000000005FF195  Unknown               Unknown  Unknown
epw.x              000000000041A549  Unknown               Unknown  Unknown
epw.x              000000000041973D  Unknown               Unknown  Unknown
libc-2.28.so       0000149C79C487E5  __libc_start_main     Unknown  Unknown
epw.x              000000000041965E  Unknown               Unknown  Unknown

Input File:

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&inputepw
  prefix      = 'zrn',
  amass(1)    = 91.2240,
  amass(2)    = 14.0067,
  outdir      = './',
  dvscf_dir   = './save',

  elph        = .true.,
  ep_coupling = .true.,
  epwwrite    = .true.,
  epwread     = .false.,

  vme         = 'wannier',
  scdm_proj   = .true.,
  nbndsub     =  16,
  bands_skipped = 'exclude_bands = 1-5',

  wannierize  = .true.,
  num_iter    = 300,
  !dis_win_max = 21,
  !nosym = .true.,
  !dis_froz_min= 11.1,
  !dis_froz_max= 19.8,
  !proj(1)     = 'Th:d',
  !proj(2)     =  'N:p',

  auto_projections = .true.,
  wdata(1) = 'bands_plot = .true.',
  wdata(2) = 'begin kpoint_path',
  wdata(3) = 'G 0.00 0.00 0.00 X 0.00 0.50 0.50',
  wdata(4) = 'X 0.00 0.50 0.50 W 0.25 0.50 0.75',
  wdata(5) = 'W 0.25 0.50 0.75 L 0.50 0.50 0.50',
  wdata(6) = 'L 0.50 0.50 0.50 K 0.375 0.375 0.75',
  wdata(7) = 'K 0.375 0.375 0.75 G 0.00 0.00 0.00',
  wdata(8) = 'G 0.00 0.00 0.00 L 0.50 0.50 0.50',
  wdata(9) = 'end kpoint_path',
  wdata(10) = 'bands_plot_format = gnuplot',

  fsthick  = 2,
  degaussw = 0.1,
  degaussq = 0.05,

  ephwrite = .true.,
  eliashberg = .true.,

  liso       = .true.,
  limag      = .true.,
  lpade      = .true.,
  lacon      = .true.,

  nsiter     = 500,
  npade      = 40,
  broyden_beta = -0.8,
  conv_thr_iaxis = 1.0d-3,
  conv_thr_racon = 1.0d-3,

  wscut  = 0.1,
  muc = 0.1,
  nstemp = 21,
  temps = 0.25, 10,

  mp_mesh_k = .true.,

  nkf1         = 18,
  nkf2         = 18,
  nkf3         = 18,

  nqf1         = 18,
  nqf2         = 18,
  nqf3         = 18,

  nk1         = 8,
  nk2         = 8,
  nk3         = 8,

  nq1         = 8,
  nq2         = 8,
  nq3         = 8,
/

The zrn.a2f file is written by the EPW code and appears to be formatted correctly:

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w[meV] a2f and integrated 2*a2f/w for   10 smearing values
   0.1421312   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
   0.2842625   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
   0.4263937   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
...
  70.7813582   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000 125.9278102 166.8877107 167.9911906 168.0345032 168.0873925 168.1522559 168.2292301 168.3184796 168.4201989 168.5346146
  70.9234894   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000 125.9278102 166.8877107 167.9911906 168.0345032 168.0873925 168.1522559 168.2292301 168.3184796 168.4201989 168.5346146
  71.0656207   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000 125.9278102 166.8877107 167.9911906 168.0345032 168.0873925 168.1522559 168.2292301 168.3184796 168.4201989 168.5346146
 Integrated el-ph coupling
  #          125.9278102 166.8877107 167.9911906 168.0345032 168.0873925 168.1522559 168.2292301 168.3184796 168.4201989 168.5346146
 Phonon smearing (meV)
  #            0.0500000   0.1000000   0.1500000   0.2000000   0.2500000   0.3000000   0.3500000   0.4000000   0.4500000   0.5000000
Electron smearing (eV)   0.1000000
Fermi window (eV)   0.4000000
Summed el-ph coupling  167.9408767

Description: The error occurs when the EPW module attempts to read the zrn.a2f file. I have checked the format of the input file and the zrn.a2f file, and they appear to be correctly structured. The input file is also formatted correctly as far as I am able to tell.

System Information:

Quantum Espresso Version: 7.2
Compiler: Intel OneAPI 2023.2.1
Operating System: Rocky Linux 8.9
I would greatly appreciate any guidance or suggestions on how to resolve this issue. Thank you for your assistance.

Best regards,

Jarin French
Idaho National Laboratory

Posted: **Mon Oct 14, 2024 8:42 pm**

Dear Jarin,

I'm not sure of the exact reason why you received the error message when reading the a2f file. However, it appears that your zrn.a2f file may not have been calculated using the specified input parameters. The zrn.a2f file indicates a Fermi window of 0.4 eV, while you specified fsthick as 2 eV. Could you please double-check that both your input file and zrn.a2f are located in the same directory?

If they are indeed in the same directory, try moving the zrn.a2f file out of the working directory and rerun the calculation with changing the following input flags so that you do not have to start the calculation from scratch.

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  elph        = .false.,
  ep_coupling = .false.,
  epwwrite    = .false.,
  epwread     = .true.,
  
  wannierize  = .false.,
  ephwrite = .false.,

The EPW should recalculate the a2f if the a2f file is not found.

Best regards,
Hitoshi

EPW Forum

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