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- 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 18:09:19 +0200
Hi all and especially Matthieu Verstraete and Matteo Giantomassi,
1) I used McMillan formula with mustar 0.136, which is written in telphon tutorial. I will check the density of states.
2) Still, it is not so sure for me how can I know the list of required qpoints. I know the grid of qpoints should be a subset of kpoint grid. For example,
if I want to generate qpoint 6x6x6 mesh, then could you give me the corresponding "reduced" (minimum) qpoint mesh list.
3) 2DTE were converged for sure.
4) I am working on high pressure regime. I am sorry not to follow your point. Did you mean hgh is not appropriate for high pressure ? Then I can try with other ones.
I attach QPTS file.
While getting response, I will have a look of output files in detail.
Thank you.
================================================================================
Values of the parameters that define the electron-phonon calculation
================================================================================
nFSkpt = 512 nFSkptirred = 512 nqpt = 8
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 = 2.40689905E-02 Input mustar = 1.36000000E-01
Omega_log = 2.42949327E-04 (Ha) 5.33212139E+01 (cm-1)
MacMillan Tc = 2.31785495E+00 (Ha) 5.08710361E+05 (cm-1)
Irreducible q-points and corresponding Lambda(q)
4) 5.00000000E-01 5.00000000E-01 0.00000000E+00 ( 1.69325703E-02 )
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 ( 0.00000000E+00 )
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 ( 3.54385533E-02 )
Max lambda(q) = 3.54385533E-02 at qpt 2)
Max lambda(q,n) = 1.60939022E-02 at qpt 2) and Mode number 1
Max nesting factor = 2.17613488E-03 at qpt 2)
min nesting factor = 2.28713097E-04 at qpt 3)
Phonon frequencies, linewidths and e-ph coefficients for each irreducible q
point
============================================================
qpt 4) 5.00000000E-01 5.00000000E-01 0.00000000E+00
Weight = 3.75000000E-01 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 1) 0.00000000E+00 0.00000000E+00 0.00000000E+00
Weight = 1.25000000E-01 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 1.61372244E-15 0.00000000E+00
2 0.00000000E+00 1.08200467E-15 0.00000000E+00
3 0.00000000E+00 4.19947070E-16 0.00000000E+00
------------------------------------------------------------
(cm-1) (cm-1)
1 0.00000000E+00 3.54171138E-10
2 0.00000000E+00 2.37472576E-10
3 0.00000000E+00 9.21677284E-11
============================================================
============================================================
qpt 2) 5.00000000E-01 0.00000000E+00 0.00000000E+00
Weight = 5.00000000E-01 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
============================================================
- [abinit-forum] ep coupling for potassium, Kim Duckyoung, 10/18/2007
- Re: [abinit-forum] ep coupling for potassium, matthieu verstraete, 10/18/2007
- Re: [abinit-forum] ep coupling for potassium, Matteo Giantomassi, 10/18/2007
- Re: [abinit-forum] ep coupling for potassium, Kim Duckyoung, 10/18/2007
- Re: [abinit-forum] ep coupling for potassium, Kim Duckyoung, 10/18/2007
- Re: [abinit-forum] ep coupling for potassium, matthieu verstraete, 10/18/2007
- Re: [abinit-forum] ep coupling for potassium, Kim Duckyoung, 10/18/2007
- Re: [abinit-forum] ep coupling for potassium, matthieu verstraete, 10/18/2007
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