<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman,new york,times,serif;font-size:12pt"><div>Dear All,<br><br>I had question before, but my question is probably is not clear enough, so I rephrase it here.<br><br> I would like to use phonon-electron code in QE to calculate the matrix element only, not the el-phonon coupling constant. From example07, first a scf at very dense grid is calculated and followed by a scf at coarser k-grid (suitable for phonon calculation). Since in the example, k-grids have to be provided in the input for all scf calculations and phonon, and the kpt is sampled by Monkhorst-Pack (MP), I guess the matrix elements involve only the states at the special k-points and q-points specified by MP. Now if I want to calculate the matrix elements involving those states at other k-point, such as the one corresponding to minimum of conduction band,
is there a fast way for me to do to obtain this? <br><br>I have run few tests on example07, but I failed (I just wanted to see how the code run). In the 2nd scf, instead of entering a grid of kpt 8x8x8, I enter directly the kpt-grid that I obtained from running kpoints.x for 8x8x8, the run crashed and stop at the 1st eletron-phonon calculation. Clearly, I input the same kpt-grid, but the code is unable to run. The reason why I did this is that I like to see whether I provide a kpt list for the scf run the code can run. Could you explain to me why this doing this way, it does not work.<br><br>Vi Vo<br>Department of Chemical Engineering,<br>University of Houston<br><br><br></div>
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