It is currently Mon Jul 15, 2019 6:53 pm

Tell a friend!


Post new topic Reply to topic  [ 4 posts ] 
nkf and degaussw conversion 
Author Message

Joined: Mon Dec 17, 2018 12:43 pm
Posts: 24
University: Faculty of sc 'rbt'
Post nkf and degaussw conversion
Hi there
i continue my calculations to have the good convergence can you help me to found the good parameters

in bibliography lambda = 1.2
and Tc = 6.2 k°

for my calculations
Code:
degaussw    = 2 ! eV
  degaussq    = 0.05 ! meV
nkf1        = 16
nkf2        = 10
nkf3        = 1

  nqf1        = 8
  nqf2        = 5
  nqf3        = 1
 
  nk1         = 32
  nk2         = 20
  nk3         = 1

  nq1         = 16
  nq2         = 10
  nq3         = 1



i found
Code:
===================================================================
     Eliashberg Spectral Function in the Migdal Approximation
     ===================================================================

     lambda :   68.8009629
     lambda_tr :   17.8459724

     Estimated Allen-Dynes Tc

     logavg =    0.0003119 l_a2F =   67.7951796
     mu =   0.10 Tc =        13.296098138156 K
     mu =   0.12 Tc =        13.091792641813 K
     mu =   0.14 Tc =        12.885065190021 K
     mu =   0.16 Tc =        12.675899122773 K
     mu =   0.18 Tc =        12.464279556359 K
     mu =   0.20 Tc =        12.250193599057 K



Best


Tue Apr 02, 2019 11:06 am
Profile E-mail

Joined: Thu Nov 29, 2018 9:02 am
Posts: 23
University: Institute of Physics
Post Re: nkf and degaussw conversion
I think your degaussw maybe too high, conversion with 10meV was common in the literature in my opinion.
And your interpolated k-mesh is too small, for 2D materials, 100x100x1 may be even insufficient not to mention 16x10


Wed Apr 03, 2019 3:53 am
Profile E-mail

Joined: Mon Dec 17, 2018 12:43 pm
Posts: 24
University: Faculty of sc 'rbt'
Post Re: nkf and degaussw conversion
Hi

i still look for the convergence of the values of lambda and Tc

Code:
fsthick     = 15 ! eV
  eptemp      = 0.075 ! K (same as PRB 76, 165108)
  degaussw    = 0.001 ! eV
  degaussq    = 0.5 ! meV
  dvscf_dir   = '../phonon/save/'
  filukk      = './Al.ukk'
!  filkf       = 'Al_band.kpt'

nkf1        = 128
nkf2        = 100
nkf3        = 1

  nqf1        = 256
  nqf2        = 160
  nqf3        = 1
 
  nk1         = 32
  nk2         = 20
  nk3         = 1

  nq1         = 16
  nq2         = 10
  nq3         = 1
/



and i get
Code:
Eliashberg Spectral Function in the Migdal Approximation
     ===================================================================

     lambda :  397.9643105
     lambda_tr :   69.0616167

     Estimated Allen-Dynes Tc

     logavg =    0.0000780 l_a2F =  460.2368710
     mu =   0.10 Tc =         3.378886439228 K
     mu =   0.12 Tc =         3.328762409069 K
     mu =   0.14 Tc =         3.278046064104 K
     mu =   0.16 Tc =         3.226732928834 K
     mu =   0.18 Tc =         3.174818909270 K
     mu =   0.20 Tc =         3.122300340249 K

any suggestion to help ? i should get a lambda around 1.5


Best


Wed Apr 17, 2019 12:06 pm
Profile E-mail

Joined: Mon Dec 17, 2018 12:43 pm
Posts: 24
University: Faculty of sc 'rbt'
Post Re: nkf and degaussw conversion
hi all

any suggestion the solve the problem


Fri May 17, 2019 1:01 pm
Profile E-mail
Display posts from previous:  Sort by  
Post new topic Reply to topic  [ 4 posts ] 


Who is online

Users browsing this forum: No registered users and 1 guest


You cannot post new topics in this forum
You cannot reply to topics in this forum
You cannot edit your posts in this forum
You cannot delete your posts in this forum

Search for:
Jump to:  
cron
Powered by phpBB © phpBB Group.
Designed by Vjacheslav Trushkin

(All content on this board is governed by and is the sole responsibility of the board administrator.)


Gratis forum Free forum hosting| gratis phpbb3 forum | phpbb3 styles