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

Joined: Thu Nov 29, 2018 9:02 am
Posts: 23
University: Institute of Physics
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

Joined: Mon Dec 17, 2018 12:43 pm
Posts: 24
University: Faculty of sc 'rbt'
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

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

any suggestion the solve the problem

Fri May 17, 2019 1:01 pm
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