EPW Forum

Posted: **Sat Oct 15, 2022 4:41 pm**

Hi,

My EPW calculation keeps getting stuck at the following step until the walltime limit. I believe the calculation is getting stuck in this step and not just terminating because of time limit as the walltime I set was 40 hours and that I am expecting the calculation to be done in 1-2 hours.

epw.out

Code: Select all

     Finish writing .ephmat files
   ===================================================================
     Memory usage:  VmHWM =       270Mb
                   VmPeak =       891Mb
     ===================================================================
     ===================================================================
     Solve anisotropic Eliashberg equations
     ===================================================================
     Finish reading freq file
                  Fermi level (eV) =     1.6057700387E+01
     DOS(states/spin/eV/Unit Cell) =     5.2633833180E-01
            Electron smearing (eV) =     1.0000000000E-01
                 Fermi window (eV) =     1.0500000000E+00
     Nr irreducible k-points within the Fermi shell =       156 out of       286
           4 bands within the Fermi window

     Finish reading egnv file
     Max nr of q-points =      4709
     Finish reading ikmap files
     
     Start reading .ephmat files
     Finish reading .ephmat files

Here is epw.in

Code: Select all

--
&inputepw
  prefix   = 'HS',
  amass(1) = 32.065,
  amass(2) = 1.00794,
  outdir      = './'

  ep_coupling = .true.
  elph        = .true.
!  kmaps       = .false.
  epbwrite    = .true.
  epbread     = .false.

  epwwrite    = .true.
  epwread     = .false.
  
  wannierize  = .true.
  num_iter    = 10000
auto_projections = .true.
scdm_proj =.true.

  iverbosity  = 2
  eps_acustic = 2.0    ! Lowest boundary for the phonon frequency
  ephwrite    = .true. ! Writes .ephmat files used when Eliasberg = .true.
  
    fsthick     = 1.05  ! eV
  degaussw    = 0.10 ! eV
  nsmear      = 1
  delta_smear = 0.04 ! eV

  degaussq     = 0.5 ! meV
  nqstep       = 500

  eliashberg  = .true.

  laniso = .true.
  limag = .true.
  lpade = .true.

  conv_thr_iaxis = 1.0d-4

  wscut = 1.5   ! eV   Upper limit over frequency integration/summation in the Elisashberg eq

nstemp = 1
temps = 120.0

  nsiter   = 500
  muc     = 0.1

  dvscf_dir   = '../phonons3/save'

  nk1         = 6
  nk2         = 6
  nk3         = 6

  nq1         = 6
  nq2         = 6
  nq3         = 6

  mp_mesh_k = .true.
  nkf1         = 20
  nkf2         = 20
  nkf3         = 20

  nqf1         = 20
  nqf2         = 20
  nqf3         = 20
 /

epw.err file is empty.

I read viewtopic.php?t=1131 about EPW stopping near the end of calculation without any CRASH; the issue was nosym=.true. in nscf input. I have nosym=.false. in my nscf input. Do you think that this issue are related to my situation?

Posted: **Mon Oct 17, 2022 4:53 pm**

Dear al7:

I think your issue is not related to the nosym flag.

Could you tell me the system under which you are performing calculations?

I had similar (very strange) problem on NERSC Cori which occurs at the first stage of superconductivity calculation.

Sincerely,

H. Lee

Posted: **Tue Oct 18, 2022 2:14 am**

Dear H. Lee,

Thank you for your reply! Yes I am also running this at NERSC Cori on the Haswell system partition. I was wondering if you knew what the source of the problem is and possible solutions?

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