<br><br>
Respected Users,<br>
<br>
I'm very much confused with the results of the electron-phonon coupling of Aluminium<br>
at X-point. You can see a large discrepancy in the results of Example No. 7. <br>
I hope developers have checked their
results carefully before keeping them on the web and<br>
they must have some clarification of the above anomaly.<br>
Someone can get some total value of lamda (say 0.38 for Al) by manipulating some input parameters<br>
in 100 ways.<br>
However it does not imply al the ways are correct. Sometime some correct results might be accidental. <br>
So developers should check every part of the results carefully and mention all the details in their<br>
published paper instead of just giving an experimentally closed value of lambda.<br>
<br>
Check out the discrepancy even in the example given by developers. ::::::::::::::::<br>
<br>
OLd version ::::<br>
<br>
electron-phonon interaction ...<br>
<br>
Gaussian Broadening: 0.010 Ry, ngauss= 1<br>
DOS = 1.571147 states/spin/Ry/Unit Cell at Ef= 8.320258 eV<br>
double delta at Ef = 11.225648<br>
lambda( 1)= 0.159075 gamma= 8.614118 GHz<br>
lambda( 2)= 0.159075 gamma= 8.614118 GHz<br>
lambda( 3)= 0.003155 gamma= 0.507699 GHz<br>
Gaussian Broadening: 0.020 Ry, ngauss= 1<br>
DOS = 2.063779 states/spin/Ry/Unit Cell at Ef= 8.335249 eV<br>
double delta at Ef = 18.003706<br>
lambda( 1)= 0.227168 gamma= 16.158565 GHz<br>
lambda( 2)= 0.227168 gamma= 16.158565 GHz<br>
lambda( 3)= 0.186119 gamma= 39.344107 GHz<br>
Gaussian Broadening: 0.030 Ry, ngauss= 1<br>
DOS = 2.225322 states/spin/Ry/Unit Cell at Ef= 8.330057 eV<br>
double delta at Ef = 16.640984<br>
lambda( 1)= 0.192523 gamma= 14.766136 GHz<br>
lambda( 2)= 0.192523 gamma= 14.766136 GHz<br>
lambda( 3)= 0.205460 gamma= 46.832277 GHz<br>
Gaussian Broadening: 0.040 Ry, ngauss= 1<br>
DOS = 2.326737 states/spin/Ry/Unit Cell at Ef= 8.319465 eV<br>
double delta at Ef = 14.664131<br>
lambda( 1)= 0.176025 gamma= 14.116094 GHz<br>
lambda( 2)= 0.176025 gamma= 14.116094 GHz<br>
lambda( 3)= 0.151743 gamma= 36.164371 GHz<br>
Gaussian Broadening: 0.050 Ry, ngauss= 1<br>
DOS = 2.437502 states/spin/Ry/Unit Cell at Ef= 8.308700 eV<br>
double delta at Ef = 13.504805<br>
lambda( 1)= 0.157223 gamma= 13.208493 GHz<br>
lambda( 2)= 0.157223 gamma= 13.208493 GHz<br>
lambda( 3)= 0.127499 gamma= 31.832929 GHz<br>
Gaussian Broadening: 0.060 Ry, ngauss= 1<br>
DOS = 2.540670 states/spin/Ry/Unit Cell at Ef= 8.300510 eV<br>
double delta at Ef = 12.914118<br>
lambda( 1)= 0.139587 gamma= 12.223180 GHz<br>
lambda( 2)= 0.139587 gamma= 12.223180 GHz<br>
lambda( 3)= 0.123908 gamma= 32.245781 GHz<br>
Gaussian Broadening: 0.070 Ry, ngauss= 1<br>
DOS = 2.612585 states/spin/Ry/Unit Cell at Ef= 8.295170 eV<br>
double delta at Ef = 12.624523<br>
lambda( 1)= 0.127008 gamma= 11.436544 GHz<br>
lambda( 2)= 0.127008 gamma= 11.436544 GHz<br>
lambda( 3)= 0.124915 gamma= 33.427891 GHz<br>
Gaussian Broadening: 0.080 Ry, ngauss= 1<br>
DOS = 2.651928 states/spin/Ry/Unit Cell at Ef= 8.291972 eV<br>
double delta at Ef = 12.510074<br>
lambda( 1)= 0.119464 gamma= 10.919196 GHz<br>
lambda( 2)= 0.119464 gamma= 10.919196 GHz<br>
lambda( 3)= 0.127255 gamma= 34.566893 GHz<br>
Gaussian Broadening: 0.090 Ry, ngauss= 1<br>
DOS = 2.669093 states/spin/Ry/Unit Cell at Ef= 8.290116 eV<br>
double delta at Ef = 12.474088<br>
lambda( 1)= 0.115291 gamma= 10.605987 GHz<br>
lambda( 2)= 0.115291 gamma= 10.605987 GHz<br>
lambda( 3)= 0.130520 gamma= 35.683264 GHz<br>
Gaussian Broadening: 0.100 Ry, ngauss= 1<br>
DOS = 2.674519 states/spin/Ry/Unit Cell at Ef= 8.288962 eV<br>
double delta at Ef = 12.456417<br>
lambda( 1)= 0.112978 gamma= 10.414299 GHz<br>
lambda( 2)= 0.112978 gamma= 10.414299 GHz<br>
lambda( 3)= 0.134292 gamma= 36.789272 GHz<br>
<br>
<br>
<br>
And check the <br>
Newer Version :::::::::<br>
<br>
<br>
<br>
. Diagonalizing the dynamical matrix<br>
<br>
q = ( 0.000000000 0.000000000 1.000000000 )<br>
<br>
**************************************************************************<br>
omega( 1)
= 6.150074 [THz]
= 205.145746 [cm-1]<br>
omega( 2)
= 6.150074 [THz]
= 205.145746 [cm-1]<br>
omega( 3)
= 9.705764 [THz]
= 323.751591 [cm-1]<br>
**************************************************************************<br>
electron-phonon interaction ...<br>
<br>
Gaussian Broadening: 0.010 Ry, ngauss= 0<br>
DOS = 2.640036 states/spin/Ry/Unit Cell at Ef= 8.292189 eV<br>
lambda( 1)= 0.1693 gamma= 16.15 GHz<br>
lambda( 2)= 0.1696 gamma= 16.18 GHz<br>
lambda( 3)= 0.1515 gamma= 35.98 GHz<br>
Gaussian Broadening: 0.020 Ry, ngauss= 0<br>
DOS = 2.665783 states/spin/Ry/Unit Cell at Ef= 8.295265 eV<br>
lambda( 1)= 0.1342 gamma= 12.92 GHz<br>
lambda( 2)= 0.1376 gamma= 13.25 GHz<br>
lambda( 3)= 0.1441 gamma= 34.55 GHz<br>
Gaussian Broadening: 0.030 Ry, ngauss= 0<br>
DOS = 2.664312 states/spin/Ry/Unit Cell at Ef= 8.294084 eV<br>
lambda( 1)= 0.1197 gamma= 11.51 GHz<br>
lambda( 2)= 0.1231 gamma= 11.85 GHz<br>
lambda( 3)= 0.1466 gamma= 35.14 GHz<br>
Gaussian Broadening: 0.040 Ry, ngauss= 0<br>
DOS = 2.668351 states/spin/Ry/Unit Cell at Ef= 8.290682 eV<br>
lambda( 1)= 0.1148 gamma= 11.06 GHz<br>
lambda( 2)= 0.1181 gamma= 11.39 GHz<br>
lambda( 3)= 0.1470 gamma= 35.28 GHz<br>
Gaussian Broadening: 0.050 Ry, ngauss= 0<br>
DOS = 2.672172 states/spin/Ry/Unit Cell at Ef= 8.286936 eV<br>
lambda( 1)= 0.1125 gamma= 10.85 GHz<br>
lambda( 2)= 0.1156 gamma= 11.16 GHz<br>
lambda( 3)= 0.1485 gamma= 35.71 GHz<br>
Gaussian Broadening: 0.060 Ry, ngauss= 0<br>
DOS = 2.674722 states/spin/Ry/Unit Cell at Ef= 8.283275 eV<br>
lambda( 1)= 0.1107 gamma= 10.70 GHz<br>
lambda( 2)= 0.1135 gamma= 10.96 GHz<br>
lambda( 3)= 0.1508 gamma= 36.29 GHz<br>
Gaussian Broadening: 0.070 Ry, ngauss= 0<br>
DOS = 2.675808 states/spin/Ry/Unit Cell at Ef= 8.279572 eV<br>
lambda( 1)= 0.1093 gamma= 10.57 GHz<br>
lambda( 2)= 0.1116 gamma= 10.78 GHz<br>
lambda( 3)= 0.1533 gamma= 36.91 GHz<br>
Gaussian Broadening: 0.080 Ry, ngauss= 0<br>
DOS = 2.675785 states/spin/Ry/Unit Cell at Ef= 8.275659 eV<br>
lambda( 1)= 0.1082 gamma= 10.46 GHz<br>
lambda( 2)= 0.1099 gamma= 10.63 GHz<br>
lambda( 3)= 0.1558 gamma= 37.51 GHz<br>
Gaussian Broadening: 0.090 Ry, ngauss= 0<br>
DOS = 2.675260 states/spin/Ry/Unit Cell at Ef= 8.271439 eV<br>
lambda( 1)= 0.1072 gamma= 10.36 GHz<br>
lambda( 2)= 0.1086 gamma= 10.49 GHz<br>
lambda( 3)= 0.1582 gamma= 38.07 GHz<br>
Gaussian Broadening: 0.100 Ry, ngauss= 0<br>
DOS = 2.674736 states/spin/Ry/Unit Cell at Ef= 8.266876 eV<br>
lambda( 1)= 0.1063 gamma= 10.27 GHz<br>
lambda( 2)= 0.1074 gamma= 10.37 GHz<br>
lambda( 3)= 0.1603 gamma= 38.57 GHz<br>
<br>
<br>
Number of q in the star = 3<br>
List of q in the star:<br>
1 0.000000000 0.000000000 1.000000000<br>
2 1.000000000 0.000000000 0.000000000<br>
3 0.000000000 1.000000000 0.000000000<br>
<br>
<br>
<br>
<br>
One can easily notice that the above 2 results are not the same.<br>
Moreover, the results are not well converged.<br>
<br>
Please tell me <br>
which value will you say the correct one????????<br>
<br>
Gaussian Broadening: 0.090 Ry, ngauss= 0<br>
DOS = 2.675260 states/spin/Ry/Unit Cell at Ef= 8.271439 eV<br>
lambda( 3)= 0.1582 gamma= 38.07 GHz<br>
<br>
Gaussian Broadening: 0.080 Ry, ngauss= 0<br>
DOS = 2.675785 states/spin/Ry/Unit Cell at Ef= 8.275659 eV<br>
lambda( 3)= 0.1558 gamma= 37.51 GHz<br>
<br>
<br>
The value of lambda :
0.1470 or 0.1558
or 0.1582<br>
are not the same. <br>
<br>
By the way, manipulating the input parameters carefully one can easily get the <br>
total value of lambda very close to the experimental one in the both version.<br>
<br>
Looking forward to your kind explanation.<br>
<br>
Regards,<br>
Amit<br>