It is currently Mon Dec 16, 2019 7:12 am

Tell a friend!

 Page 1 of 1 [ 1 post ]
 Print view Previous topic | Next topic
Issue in the calculation of electron self energy
Author Message

Joined: Wed May 09, 2018 11:04 am
Posts: 8
Issue in the calculation of electron self energy
Dear Experts,
I am running epw calculation for[b] electronselfenrgy. It stop in between with the error

""At line 294 of file readmat_shuffle2.f90 (unit = 81, file = '../phonons/save/si.dyn_q8')
Fortran runtime error: Bad integer for item 1 in list input ""

I have used 7,7,1 q-points in ph_calculation. But epw calculation stops at :
===================================================================
irreducible q point # 8
===================================================================
Symmetries of small group of q: 1
Number of q in the star = 12
List of q in the star:
1 0.142857143 -0.412393050 0.000000000
2 0.142857143 0.412393050 0.000000000
3 0.285714286 0.329914440 0.000000000
4 -0.428571429 0.082478610 0.000000000
5 -0.428571429 -0.082478610 0.000000000
6 0.428571429 0.082478610 0.000000000
7 -0.142857143 0.412393050 0.000000000
8 -0.142857143 -0.412393050 0.000000000
9 -0.285714286 -0.329914440 0.000000000
10 0.428571429 -0.082478610 0.000000000
11 -0.285714286 0.329914440 0.000000000
12 0.285714286 -0.329914440 0.000000000

In irreducible q point #8 , there are number of q in the star = 12, and that is yet to be solved. Before this, in irreducible q point #7 it has solve upto :
Dyn mat calculated from ifcs
q( 38 ) = ( 0.1428571 0.5773503 0.0000000 )
q( 39 ) = ( -0.5714286 -0.1649572 0.0000000 )
q( 40 ) = ( 0.4285714 -0.4123930 0.0000000 )
q( 41 ) = ( -0.4285714 -0.4123930 0.0000000 )
q( 42 ) = ( -0.1428571 -0.5773503 0.0000000 )
q( 43 ) = ( -0.4285714 0.4123930 0.0000000 ).

The total q-points goes to 43+12=55 which is a higher number than 49.

Tue Dec 03, 2019 10:56 am
Display posts from previous:  Sort by
 Page 1 of 1 [ 1 post ]

#### Who is online

Users browsing this forum: No registered users and 3 guests

 You cannot post new topics in this forumYou cannot reply to topics in this forumYou cannot edit your posts in this forumYou cannot delete your posts in this forum

Search for:
 Jump to:  Select a forum ------------------ General discussion Theory    Electron-phonon    Superconductivity Compilation Running the code