Joined: Wed May 09, 2018 11:04 am Posts: 8
University: IIIT ALLAHABAD
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.
Please reply if you need any input file or other details
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