[Pw_forum] electron-phonon
Nadeem Natt
nadeemnatt1 at gmail.com
Mon Jul 31 08:31:42 CEST 2017
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*
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170731/57dcd526/attachment.html>
More information about the users
mailing list