Dear friends
May I ask, everyone, why NaN appeared when calculating the ME equation of the second temperature, and the next temperature was not calculated, the program was directly job done, is it because there was no convergence at this temperature? What parameter controls the convergence here?
Here is my epw.in
--
&inputepw
  prefix      = 'LiBC',
  amass(1)    = 6.941,
  amass(2)    = 10.811,
  amass(3)    = 12.0107,
  outdir      = './'
  ep_coupling = .true.
  elph        = .true.
  epbwrite    = .true.
  epbread     = .false.
  epwwrite = .true.
  epwread  = .false.
  etf_mem     =  1 
  nbndsub     =  9,
  wannierize  = .true.
  num_iter    = 500
  dis_froz_max= 5
  proj(1)     = 'Li:p'
  proj(2)     = 'B:p'
  proj(3)     = 'C:p'
  iverbosity  = 2
  eps_acustic = 2.0    
  ephwrite    = .true. ! Writes .ephmat files used when Eliasberg = .true.
  fsthick     = 0.2  ! eV
  degaussw    = 0.05 ! eV
  nsmear      = 1
  delta_smear = 0.04 ! eV
  degaussq     = 0.5 ! meV
  nqstep       = 500
  fermi_plot = .true. 
  ephwrite = .true.
  eliashberg  = .true.
  liso = .true.
  limag = .true.
  lpade = .true.
  conv_thr_iaxis = 1.0d-3
  wscut = 0.5   ! eV   Upper limit over frequency integration/summation in the Elisashberg eq
  nstemp   = 11     ! Nr. of temps
  temps    = 10  60 ! K  provide list of temperetures OR (nstemp and temps = tempsmin  tempsmax for even space mode)
  nsiter   = 500
  muc     = 0.2
  dvscf_dir   = './save'
  
  nk1         = 10
  nk2         = 10
  nk3         = 1
  nq1         = 5
  nq2         = 5
  nq3         = 1
  mp_mesh_k = .true.
  
  nkf1 = 60
  nkf2 = 60
  nkf3 = 1
  nqf1 = 60
  nqf2 = 60
  nqf3 = 1
 /
Yours sincerely
Shi
			
			
									
						
										
						NaN appeared when calculating the ME equation
Moderator: stiwari
- 
				1504463450
- Posts: 17
- Joined: Thu Sep 29, 2022 12:51 pm
- Affiliation: Physics-superconduct
Re: NaN appeared when calculating the ME equation
Hi Shi,
Usually, if the number you are printing is not a number, then NAN appears in your output files. I can not say why in your case without seeing your full output file.
The convergence is controlled (for limag = .true) by; https://docs.epw-code.org/doc/Inputs.ht ... -thr-iaxis
Happy EPWing,
Hari
			
			
									
						
										
						Usually, if the number you are printing is not a number, then NAN appears in your output files. I can not say why in your case without seeing your full output file.
The convergence is controlled (for limag = .true) by; https://docs.epw-code.org/doc/Inputs.ht ... -thr-iaxis
Happy EPWing,
Hari