[Pw_forum] electron-phonon

[Nadeem Natt]

Hi
I am doing electron-phonon calculation for picene monoclinic crystal (72
atoms). My calculation does not move forward after calculation of dynamical
matrices for first q_point (0.0 0.0 0.0). It gets stuck at calculation of
electron-phonon interaction.

Apparently after calculation of dynamical matrices it should not take very
long to calculate el-ph interaction but in my case it is not going even
after 5*time_for_dynamical_matrices for one q-point. In my output my
calculation does not move from this point.




















*     freq (174 -174) =       2208.9  [cm-1]   --> B_g             R
freq (175 -175) =       2210.2  [cm-1]   --> A_g             R       freq
(176 -176) =       2221.8  [cm-1]   --> B_g             R       freq (177
-177) =       2226.9  [cm-1]   --> A_g             R       freq (178 -178)
=       2246.6  [cm-1]   --> B_u             I       freq (179 -179)
=       2253.9  [cm-1]   --> A_u             I       freq (180 -180)
=       2259.6  [cm-1]   --> A_g             R       freq (181 -181)
=       2264.8  [cm-1]   --> A_u             I       freq (182 -182)
=       2271.1  [cm-1]   --> B_u             I       freq (183 -183)
=       2299.6  [cm-1]   --> B_g             R       freq (184 -184)
=       2317.7  [cm-1]   --> A_u             I       freq (185 -185)
=       2339.6  [cm-1]   --> A_g             R       freq (186 -186)
=       2346.2  [cm-1]   --> B_g             R       freq (187 -187)
=       2359.5  [cm-1]   --> B_u             I       freq (188 -188)
=       2378.8  [cm-1]   --> A_u             I       freq (189 -189)
=       2380.6  [cm-1]   --> A_g             R       freq (190 -190)
=       2496.3  [cm-1]   --> B_u             I       freq (191 -191)
=       2505.6  [cm-1]   --> A_g             R       freq (192 -192)
=       2696.7  [cm-1]   --> A_g             R       electron-phonon
interaction  ...*
Can you please elaborate some reason behind it? I am using 4x4x4 K-points
and 2x2x2 q_points.

Regards


-- 

*Muhammad Nadeem*

*Graduate Student*

*Department of Physics Sungkyunkwan University, Suwon*
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