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Re: [abinit-forum] ep coupling for potassium


Chronological Thread 
  • From: Kim Duckyoung <Duck.Young.Kim@fysik.uu.se>
  • To: forum@abinit.org
  • Subject: Re: [abinit-forum] ep coupling for potassium
  • Date: Thu, 18 Oct 2007 18:20:05 +0200
Kim Duckyoung wrote:

sorry for bothering all of you with the previous wrong attached QPTS file. I attached the right one now.

Sincerely,




================================================================================
Values of the parameters that define the electron-phonon calculation

================================================================================
nFSkpt = 512 nFSkptirred = 512 nqpt = 64

Fermi DOS = 12.2684446 Fermi level = 0.174960 mustar = 0.1360000

minFSband = 5 maxFSband = 7 ngkkband = 1
================================================================================

Values of Lambda, Omega_log and Tc obtained using the weighted sum over the
input Q-grid

Isotropic Lambda = 3.66668307E-02 Input mustar = 1.36000000E-01

Omega_log = 3.12271375E-04 (Ha) 6.85356449E+01 (cm-1)

MacMillan Tc = 9.70000812E+00 (Ha) 2.12890571E+06 (cm-1)

Irreducible q-points and corresponding Lambda(q)

11) 5.00000000E-01 5.00000000E-01 0.00000000E+00 ( 1.69325703E-02 )
2) 2.50000000E-01 0.00000000E+00 0.00000000E+00 ( 7.36746464E-02 )
6) 2.50000000E-01 2.50000000E-01 0.00000000E+00 ( 8.05025272E-02 )
7) 5.00000000E-01 2.50000000E-01 0.00000000E+00 ( 2.30347047E-02 )
8) -2.50000000E-01 2.50000000E-01 0.00000000E+00 ( 4.40733326E-02 )
28) -2.50000000E-01 5.00000000E-01 2.50000000E-01 ( 0.00000000E+00 )
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 ( 0.00000000E+00 )
3) 5.00000000E-01 0.00000000E+00 0.00000000E+00 ( 3.54385533E-02 )

Max lambda(q) = 8.05025272E-02 at qpt 6)
Max lambda(q,n) = 4.13126138E-02 at qpt 6) and Mode number 3

Max nesting factor = 2.17613488E-03 at qpt 7)
min nesting factor = 2.28713097E-04 at qpt 8)

Phonon frequencies, linewidths and e-ph coefficients for each irreducible q
point

============================================================
qpt 11) 5.00000000E-01 5.00000000E-01 0.00000000E+00

Weight = 4.68750000E-02 Lambda(q) = 1.69325703E-02
Nest fact = 1.17197925E-03 ( 53.856 % of max_value )
============================================================
Mode number Frequency Linewidth Lambda(q,n)
------------------------------------------------------------
(Ha) (Ha)
1 3.66141783E-04 4.18684449E-08 8.10305649E-03
2 3.66780233E-04 4.18627450E-08 8.07377197E-03
3 6.85266481E-04 1.36782906E-08 7.55741842E-04
------------------------------------------------------------
(cm-1) (cm-1)
1 8.03588329E+01 9.18906151E-03
2 8.04989564E+01 9.18781052E-03
3 1.50398608E+02 3.00203778E-03
============================================================


============================================================
qpt 2) 2.50000000E-01 0.00000000E+00 0.00000000E+00

Weight = 1.25000000E-01 Lambda(q) = 7.36746464E-02
Nest fact = 5.97434097E-04 ( 27.454 % of max_value )
============================================================
Mode number Frequency Linewidth Lambda(q,n)
------------------------------------------------------------
(Ha) (Ha)
1 1.28863744E-04 1.31526492E-08 2.05500256E-02
2 1.31100684E-04 1.31522546E-08 1.98541322E-02
3 4.69966692E-04 2.83225737E-07 3.32704885E-02
------------------------------------------------------------
(cm-1) (cm-1)
1 2.82823227E+01 2.88667283E-03
2 2.87732744E+01 2.88658623E-03
3 1.03145766E+02 6.21608642E-02
============================================================


============================================================
qpt 6) 2.50000000E-01 2.50000000E-01 0.00000000E+00

Weight = 9.37500000E-02 Lambda(q) = 8.05025272E-02
Nest fact = 5.70833397E-04 ( 26.232 % of max_value )
============================================================
Mode number Frequency Linewidth Lambda(q,n)
------------------------------------------------------------
(Ha) (Ha)
1 2.55820150E-04 7.55447755E-08 2.99499124E-02
2 2.55945281E-04 2.33295120E-08 9.24000109E-03
3 4.61929016E-04 3.39760227E-07 4.13126138E-02
------------------------------------------------------------
(cm-1) (cm-1)
1 5.61460332E+01 1.65801617E-02
2 5.61734961E+01 5.12023604E-03
3 1.01381700E+02 7.45687505E-02
============================================================


============================================================
qpt 7) 5.00000000E-01 2.50000000E-01 0.00000000E+00

Weight = 3.75000000E-01 Lambda(q) = 2.30347047E-02
Nest fact = 5.17969572E-04 ( 23.802 % of max_value )
============================================================
Mode number Frequency Linewidth Lambda(q,n)
------------------------------------------------------------
(Ha) (Ha)
1 2.86855853E-04 4.50645946E-08 1.42091683E-02
2 4.13304206E-04 1.12674135E-08 1.71137508E-03
3 6.28188785E-04 1.08204032E-07 7.11416131E-03
------------------------------------------------------------
(cm-1) (cm-1)
1 6.29575826E+01 9.89053529E-03
2 9.07097882E+01 2.47291142E-03
3 1.37871502E+02 2.37480401E-02
============================================================


============================================================
qpt 8) -2.50000000E-01 2.50000000E-01 0.00000000E+00

Weight = 1.87500000E-01 Lambda(q) = 4.40733326E-02
Nest fact = 5.85105324E-04 ( 26.887 % of max_value )
============================================================
Mode number Frequency Linewidth Lambda(q,n)
------------------------------------------------------------
(Ha) (Ha)
1 1.86124719E-04 2.35022949E-08 1.76020310E-02
2 4.29202666E-04 2.82329295E-08 3.97641535E-03
3 5.75260595E-04 2.86914457E-07 2.24948862E-02
------------------------------------------------------------
(cm-1) (cm-1)
1 4.08496541E+01 5.15815750E-03
2 9.41990970E+01 6.19641179E-03
3 1.26255107E+02 6.29704446E-02
============================================================


============================================================
qpt 28) -2.50000000E-01 5.00000000E-01 2.50000000E-01

Weight = 9.37500000E-02 Lambda(q) = 0.00000000E+00
Nest fact = 4.51388046E-04 ( 20.743 % of max_value )
============================================================
Mode number Frequency Linewidth Lambda(q,n)
------------------------------------------------------------
(Ha) (Ha)
1 0.00000000E+00 0.00000000E+00 0.00000000E+00
2 0.00000000E+00 0.00000000E+00 0.00000000E+00
3 0.00000000E+00 0.00000000E+00 0.00000000E+00
------------------------------------------------------------
(cm-1) (cm-1)
1 0.00000000E+00 0.00000000E+00
2 0.00000000E+00 0.00000000E+00
3 0.00000000E+00 0.00000000E+00
============================================================


============================================================
qpt 1) 0.00000000E+00 0.00000000E+00 0.00000000E+00

Weight = 1.56250000E-02 Lambda(q) = 0.00000000E+00
Nest fact = 2.17613488E-03 ( 100.000 % of max_value )
============================================================
Mode number Frequency Linewidth Lambda(q,n)
------------------------------------------------------------
(Ha) (Ha)
1 0.00000000E+00 1.93934741E-07 0.00000000E+00
2 0.00000000E+00 1.93929729E-07 0.00000000E+00
3 0.00000000E+00 5.86324686E-07 0.00000000E+00
------------------------------------------------------------
(cm-1) (cm-1)
1 0.00000000E+00 4.25637558E-02
2 0.00000000E+00 4.25626558E-02
3 0.00000000E+00 1.28683394E-01
============================================================


============================================================
qpt 3) 5.00000000E-01 0.00000000E+00 0.00000000E+00

Weight = 6.25000000E-02 Lambda(q) = 3.54385533E-02
Nest fact = 2.28713097E-04 ( 10.510 % of max_value )
============================================================
Mode number Frequency Linewidth Lambda(q,n)
------------------------------------------------------------
(Ha) (Ha)
1 1.82548320E-04 2.06707587E-08 1.60939022E-02
2 1.83034132E-04 2.06709250E-08 1.60087110E-02
3 7.06049050E-04 6.40954725E-08 3.33593998E-03
------------------------------------------------------------
(cm-1) (cm-1)
1 4.00647252E+01 4.53670715E-03
2 4.01713486E+01 4.53674365E-03
3 1.54959855E+02 1.40673302E-02
============================================================


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