Problem in Anisotropic superconducting gap

[ilias-serifi]

Hi dear users and experts
well i had a several problems when i calculate the anisotropic superconducting gap in the first calculation i had 9 K° in the critical temperature and now is totally different also the calculation need some memory and i have 32go which is fair enough for it
can someone help me to find the good results
best
here attached the last part of the output

===================================================================
Eliashberg Spectral Function in the Migdal Approximation
===================================================================

lambda : 1.2556402
lambda_tr : 13.1165215

Estimated Allen-Dynes Tc

logavg = 0.0006359 l_a2f = 1.2921504
mu = 0.10 Tc = 9.808471650344 K
mu = 0.12 Tc = 9.129227645383 K
mu = 0.14 Tc = 8.454883352153 K
mu = 0.16 Tc = 7.787349799824 K
mu = 0.18 Tc = 7.128747303870 K
mu = 0.20 Tc = 6.481416687512 K
a2F : 0.24s CPU 0.24s WALL ( 1 calls)

===================================================================
Solve anisotropic Eliashberg equations
===================================================================


Finish reading freq file

Fermi level (eV) = -3.5501000000E+00
DOS(states/spin/eV/Unit Cell) = 1.4109068289E+00
Electron smearing (eV) = 5.0000000000E-01
Fermi window (eV) = 1.0000000000E+10
Nr k-points within the Fermi shell = 900 out of 900

12 bands within the Fermi window


Finish reading egnv file


Max nr of q-points = 225


Finish reading ikmap files


Start reading .ephmat files


Finish reading .ephmat files

Electron-phonon coupling strength = 6.4866515

Estimated Allen-Dynes Tc = 4.057478 K for muc = 0.00000

Estimated w_log in Allen-Dynes Tc = 1.393499 meV

Estimated BCS superconducting gap = 0.615378 meV


WARNING WARNING WARNING

The code may crash since tempsmin = 300.000 K is larger than Allen-Dynes Tc = 4.057 K

temp( 1) = 300.00000 K

Solve anisotropic Eliashberg equations on imaginary-axis

Total number of frequency points nsiw( 1) = 5
Cutoff frequency wscut = 0.8934


Size of allocated memory per pool: ~= 1.8510 Gb
iter ethr znormi deltai [meV]
1 2.279336E+00 6.148708E+00 5.215160E-01
2 1.339930E-01 6.148729E+00 4.775872E-01
3 3.092487E-02 6.148721E+00 4.700531E-01
4 3.973105E-01 6.148721E+00 3.816094E-01
5 8.256705E-02 6.148759E+00 4.011637E-01
6 7.259228E-03 6.148760E+00 3.992406E-01
7 8.316652E-02 6.148771E+00 3.773703E-01
8 3.576812E-02 6.148775E+00 3.677818E-01
9 1.301273E-02 6.148775E+00 3.639366E-01
10 7.597991E-03 6.148777E+00 3.605009E-01
11 8.908209E-03 6.148779E+00 3.566948E-01
12 1.594154E-02 6.148781E+00 3.516557E-01
13 2.915997E-02 6.148784E+00 3.449029E-01
14 2.321005E-02 6.148786E+00 3.401298E-01
15 1.141880E-02 6.148787E+00 3.371709E-01
16 2.830961E-02 6.148790E+00 3.300729E-01
17 1.500637E-02 6.148791E+00 3.254408E-01
18 1.843971E-02 6.148793E+00 3.215237E-01
19 2.570052E-02 6.148795E+00 3.156685E-01
20 8.478597E-03 6.148795E+00 3.149421E-01
21 4.826951E-03 6.148796E+00 3.131499E-01
22 1.981656E-02 6.148798E+00 3.084268E-01
23 3.956379E-02 6.148801E+00 3.003407E-01
24 6.392236E-03 6.148801E+00 2.984998E-01
25 2.638171E-02 6.148803E+00 2.926978E-01
26 2.599393E-02 6.148805E+00 2.867723E-01
27 9.901237E-03 6.148806E+00 2.844691E-01
28 1.510105E-02 6.148807E+00 2.813973E-01
29 9.204302E-03 6.148804E+00 2.819870E-01
30 2.949812E-02 6.148809E+00 2.754994E-01
31 1.216517E-02 6.148809E+00 2.726969E-01
32 2.799378E-02 6.148812E+00 2.675462E-01
33 2.466141E-02 6.148814E+00 2.623058E-01
34 2.113142E-02 6.148815E+00 2.581886E-01
35 1.583407E-02 6.148816E+00 2.549341E-01
36 5.539559E-03 6.148816E+00 2.533955E-01
37 2.246924E-02 6.148818E+00 2.490714E-01
38 1.881116E-02 6.148819E+00 2.452244E-01
39 2.259623E-02 6.148820E+00 2.408130E-01
40 1.292819E-02 6.148821E+00 2.382974E-01
41 1.600064E-02 6.148822E+00 2.352622E-01
42 2.272010E-02 6.148823E+00 2.310276E-01
43 2.714419E-02 6.148824E+00 2.260608E-01
44 3.215957E-03 6.148824E+00 2.254820E-01
45 2.561634E-02 6.148825E+00 2.208533E-01
46 1.520502E-03 6.148825E+00 2.210087E-01
47 2.851552E-02 6.148826E+00 2.159828E-01
48 3.137343E-02 6.148828E+00 2.104584E-01
49 1.815435E-02 6.148829E+00 2.073619E-01
50 1.036164E-02 6.148830E+00 2.056239E-01
51 1.839332E-02 6.148830E+00 2.024942E-01
52 1.414453E-02 6.148830E+00 2.002513E-01
53 1.041734E-02 6.148827E+00 1.985882E-01
54 1.343623E-02 6.148825E+00 1.964410E-01
55 2.288499E-02 6.148833E+00 1.926973E-01
56 2.257672E-02 6.148833E+00 1.891405E-01
57 6.719260E-03 6.148833E+00 1.879992E-01
58 3.573062E-02 6.148833E+00 1.822496E-01
59 3.703434E-03 6.148835E+00 1.818878E-01
60 2.047280E-02 6.148836E+00 1.788538E-01
61 2.709115E-02 6.148837E+00 1.750454E-01
62 2.268132E-02 6.148837E+00 1.718628E-01
63 2.077246E-02 6.148838E+00 1.689050E-01
64 1.209122E-02 6.148838E+00 1.671263E-01
65 1.588000E-02 6.148839E+00 1.648511E-01
66 9.436507E-03 6.148839E+00 1.635016E-01
67 9.937231E-03 6.148839E+00 1.620607E-01
68 1.132592E-02 6.148839E+00 1.604860E-01
69 1.246841E-02 6.148839E+00 1.587051E-01
70 2.153758E-02 6.148839E+00 1.560064E-01
71 1.617998E-02 6.148838E+00 1.539079E-01
72 2.001948E-02 6.148840E+00 1.513090E-01
73 1.679955E-02 6.148842E+00 1.490849E-01
74 2.422256E-02 6.148842E+00 1.461592E-01
75 1.031844E-02 6.148842E+00 1.447960E-01
76 7.840121E-03 6.148842E+00 1.437109E-01
77 8.056942E-03 6.148843E+00 1.426344E-01
78 9.790376E-03 6.148843E+00 1.414219E-01
79 2.868933E-02 6.148843E+00 1.379589E-01
80 1.958513E-02 6.148844E+00 1.357188E-01
81 2.634544E-02 6.148842E+00 1.325607E-01
82 6.357364E-03 6.148835E+00 1.330242E-01
83 2.592034E-02 6.148844E+00 1.299277E-01
84 7.174550E-03 6.148844E+00 1.307198E-01
85 4.660011E-03 6.148845E+00 1.301612E-01
86 1.708138E-02 6.148845E+00 1.281919E-01
87 2.339758E-02 6.148845E+00 1.255578E-01
88 2.286780E-02 6.148846E+00 1.230810E-01
89 2.357628E-02 6.148846E+00 1.205903E-01
90 2.332949E-02 6.148846E+00 1.181633E-01
91 1.825626E-02 6.148847E+00 1.163242E-01
92 1.518087E-02 6.148847E+00 1.147921E-01
93 1.198566E-02 6.148847E+00 1.135441E-01
94 5.807831E-04 6.148847E+00 1.134765E-01
Convergence was reached in nsiter = 94

iaxis_imag : 501.64s CPU 502.00s WALL ( 1 calls)


Pade approximant of anisotropic Eliashberg equations from imaginary-axis to real-axis
Cutoff frequency wscut = 0.8000


Size of allocated memory per pool: ~= 2.1113 Gb
pade Re[znorm] Re[delta] [meV]
4 4.907039E+02 5.098375E-03

Convergence was reached for N = 4 Pade approximants


Size of allocated memory per pool: ~= 2.1113 Gb
raxis_pade : 1.95s CPU 2.12s WALL ( 1 calls)


Analytic continuation of anisotropic Eliashberg equations from imaginary-axis to real-axis

Total number of frequency points nsw = 2500
Cutoff frequency wscut = 0.8000


Size of allocated memory per pool: ~= 2.9347 Gb

Size of allocated memory per pool: ~= 3.0361 Gb

Size of allocated memory per pool: ~= 3.0353 Gb

Size of allocated memory per pool: ~= -1.8074 Gb

[hlee]

Dear ilias-serifi:

Did you use the input flag of "lacon=.true."?
I would like to ask you to (1) let me know the version of EPW you are using and (2) provide the EPW input.

Sincerely,

H. Lee

[hpaudya1]

Hi ilias-serifi,

In addition to H. lee's comment,

I see some unphysical numbers in your output files, could you please double-check these?

1. The value of lambda with the Migdal-approx. is 1.2556402 while with the Eliashberg is 6.4866515.
2. You have "Fermi window (eV) = 1.0000000000E+10", can you please check why did you use this large value? and the "Electron smearing (eV) = 5.0000000000E-01"?

Once we see all input files, we can help you further.

Best,
Hari

[ilias-serifi]

Hello dear experts
Thanks you for the reply, i use the 5.3.1 epw version
All is good in wannierization and projections here attached the epw input

--
&inputepw


outdir = './'

iverbosity = 2

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

epwwrite = .true.
epwread = .false.

nbndsub = 12

wannierize = .true.
num_iter = 1000
iprint = 2
dis_win_max = 1000
dis_win_min = -10
dis_froz_max= -3.5
dis_froz_min= -5
eliashberg = .true.

proj(1) = ' :pz'
proj(2) = ': px,py,pz'

efermi_read = .true.
fermi_energy = -3.5501

! bands_skipped = 'exclude_bands = 1-2'

elecselfen = .true.
phonselfen = .true.
a2f = .true.

! wannier_plot_list = '2-3, 5-6, 9-16, 18'
wdata(1) = 'dis_num_iter = 5000'
wdata(2) = 'dis_mix_ratio = 0.9'
wdata(3) = 'guiding_centres = .true.'
wdata(4) = 'bands_plot = true'
wdata(5) = 'bands_num_points = 40'
wdata(6) = 'begin kpoint_path'
wdata(7) = 'G 0.00 0.00 0.00 Y 0.00 0.50 0.00'
wdata(8) = 'Y 0.00 0.50 0.00 T 0.50 0.50 0.00'
wdata(9) = 'T 0.50 0.50 0.00 Z 0.50 0.00 0.00'
wdata(10) = 'Z 0.50 0.00 0.00 G 0.00 0.00 0.00'
wdata(11) = 'end kpoint_path'
wdata(12) = 'num_print_cycles = 50'
fermi_plot = .true.
iverbosity = 0
system_2d = .true.

! fsthick = 3 ! eV
degaussw = 0.5 ! eV
conv_thr_iaxis = 1.d-02


ephwrite = .true.
kmaps = .false.
Laniso = .true.
limag = .true.
lpade = .true.
lacon = .true.
temps = 1 2 3

nsiter = 500
max_memlt = 4d0
elecselfen = .true.
phonselfen = .true.
a2f = .true.
wscut = 0.8934
! fsthick = 3 ! eV
dvscf_dir = '../phonon/save/'
filukk = './B3S.ukk'
! filqf = 'path.dat'
! 'Al_band.kpt'

nkf1 = 30
nkf2 = 30
nkf3 = 1

nqf1 = 15
nqf2 = 15
nqf3 = 1

nk1 = 10
nk2 = 10
nk3 = 1

nq1 = 5
nq2 = 5
nq3 = 1
/
13 cartesian

0.000000000 0.000000000 0.000000000
0.001118755 0.232323006 0.000000000
0.002237510 0.464646013 0.000000000
0.199995077 -0.001503953 0.000000000
0.201113832 0.230819053 0.000000000
0.202232587 0.463142060 0.000000000
0.197757567 -0.466149966 0.000000000
0.198876322 -0.233826960 0.000000000
0.399990153 -0.003007906 0.000000000
0.401108908 0.229315100 0.000000000
0.402227663 0.461638107 0.000000000
0.397752643 -0.467653919 0.000000000
0.398871398 -0.235330913 0.000000000

Best regard

[hlee]

Dear ilias-serifi:

lacon = .true.

If you want to use the input flag of lacon, you have to use the most recent version of EPW v.5.4.1 included in QE v7.0 since all previous versions of EPW have a bug which I fixed in EPW v.5.4.1.

Sincerely,

H. Lee

[rishab]

This is great, thanks for sharing.