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<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>Dear PWscf developers and users,</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>I just did calculation of electron-phonon interaction
coefficients on MgB2 using GGA.</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>I am very confused about the output elph file I got, could
you please help me about that?</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>1<sup>st</sup> question, which Gaussian Broadening value
should be right?</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>2<sup>nd</sup> question, what gamma values stand for?</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>3<sup>rd</sup> question, why gamma value corresponding to
the biggest two lambda( 7)&(8) got gamma=********** GHz?</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>Thanks a lot and best regards,</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>LIU, LEI</span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'> </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>The below is part of the output elph file at gamma point I
got: </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> Atomic displacements:</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> There are 6 irreducible
representations</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>
Representation 1 2 modes
- To be done</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>
Representation 2 1 modes
- To be done</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>
Representation 3 1 modes
- To be done</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> Representation
4 1 modes - To be done</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>
Representation 5 2 modes
- To be done</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>
Representation 6 2 modes
- To be done</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>
PHONON : 1m30.44s CPU time</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> electron-phonon interaction
...</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> Gaussian Broadening:
0.010 Ry, ngauss= 1</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> DOS = 5.198430 states/spin/Ry/Unit
Cell at Ef= 8.662562 eV</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> double delta at Ef =693.041579</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> lambda( 1)= -0.000133
gamma= -0.003329 GHz</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font><font size=2
face=Arial><span lang=IT style='font-size:10.0pt;font-family:Arial'>lambda( 2)=
-0.000133 gamma= -0.003329 GHz</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=IT style='font-size:10.0pt;
font-family:Arial'> lambda( 3)=
0.000000 gamma= 0.000000 GHz</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=IT style='font-size:10.0pt;
font-family:Arial'> lambda( 4)= -0.000739
gamma= -0.370550 GHz</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=IT style='font-size:10.0pt;
font-family:Arial'> lambda( 5)= -0.000739
gamma= -0.370550 GHz</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=IT style='font-size:10.0pt;
font-family:Arial'> lambda( 6)=
0.000000 gamma= 0.000000 GHz</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=IT style='font-size:10.0pt;
font-family:Arial'> lambda( 7)=
5.420169 gamma=********** GHz</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=IT style='font-size:10.0pt;
font-family:Arial'> lambda( 8)=
5.420169 gamma=********** GHz</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=IT style='font-size:10.0pt;
font-family:Arial'> lambda( 9)=
0.000811 gamma= 1.719525 GHz</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=IT style='font-size:10.0pt;
font-family:Arial'> </span></font><font size=2
face=Arial><span style='font-size:10.0pt;font-family:Arial'>Gaussian
Broadening: 0.020 Ry, ngauss= 1</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> DOS = 4.897174 states/spin/Ry/Unit
Cell at Ef= 8.654971 eV</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> double delta at Ef =364.930422</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> lambda( 1)=
0.000579 gamma= 0.013666 GHz</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font><font size=2
face=Arial><span lang=IT style='font-size:10.0pt;font-family:Arial'>lambda(
2)= 0.000579 gamma= 0.013666 GHz</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=IT style='font-size:10.0pt;
font-family:Arial'> lambda( 3)=
0.000000 gamma= 0.000000 GHz</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=IT style='font-size:10.0pt;
font-family:Arial'> lambda( 4)=
0.004037 gamma= 1.906981 GHz</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=IT style='font-size:10.0pt;
font-family:Arial'> lambda( 5)=
0.004037 gamma= 1.906981 GHz</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=IT style='font-size:10.0pt;
font-family:Arial'> lambda( 6)=
0.000000 gamma= 0.000000 GHz</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=IT style='font-size:10.0pt;
font-family:Arial'> lambda( 7)=
3.742847 gamma=********** GHz</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=IT style='font-size:10.0pt;
font-family:Arial'> lambda( 8)=
3.742847 gamma=********** GHz</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=IT style='font-size:10.0pt;
font-family:Arial'> lambda( 9)=
0.000427 gamma= 0.851899 GHz</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=IT style='font-size:10.0pt;
font-family:Arial'> ......</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=IT style='font-size:10.0pt;
font-family:Arial'> </span></font><font size=2
face=Arial><span style='font-size:10.0pt;font-family:Arial'>Gaussian
Broadening: 0.100 Ry, ngauss= 1</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> DOS = 4.261566 states/spin/Ry/Unit
Cell at Ef= 8.675412 eV</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> double delta at Ef = 75.872648</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> lambda( 1)= -0.012885
gamma= -0.264534 GHz</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font><font size=2
face=Arial><span lang=IT style='font-size:10.0pt;font-family:Arial'>lambda( 2)=
-0.012885 gamma= -0.264534 GHz</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=IT style='font-size:10.0pt;
font-family:Arial'> lambda( 3)=
0.002440 gamma= 0.121909 GHz</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=IT style='font-size:10.0pt;
font-family:Arial'> lambda( 4)=
0.003925 gamma= 1.613456 GHz</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=IT style='font-size:10.0pt;
font-family:Arial'> lambda( 5)=
0.003925 gamma= 1.613456 GHz</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=IT style='font-size:10.0pt;
font-family:Arial'> lambda( 6)= -0.000183
gamma= -0.112090 GHz</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=IT style='font-size:10.0pt;
font-family:Arial'> lambda( 7)=
1.048348 gamma=********** GHz</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=IT style='font-size:10.0pt;
font-family:Arial'> lambda( 8)=
1.048348 gamma=********** GHz</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=IT style='font-size:10.0pt;
font-family:Arial'> lambda( 9)=
0.000068 gamma= 0.117765 GHz</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=IT style='font-size:10.0pt;
font-family:Arial'> </span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span lang=IT
style='font-size:12.0pt'> </span></font></p>
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