[Pw_forum] error: wrong order of k-points
elie.moujaes at hotmail.co.uk
Mon Sep 3 22:46:22 CEST 2012
Dear all, I want to evaluate the electron phonon coefficient at the K point which in my system in terms of 2Pi/a is -0.3363921 0.5833565 0.000000 as read from the scf output. I ran the phonon calculation with a point with negligible difference namely -0.336392 0.5833570 0.000000 and then I decided to stop the calculation and put the exact coordinates of the point above but the code always stops with the error:
> >> from phq_init : error # 1
> >> wrong order of k pointsstopping....Although I have deleted the original .dyn file, I still have the impression that the code still remembers the first put q point. My question is why would it do that although I am changing all the names including fildvscf and is it ok to still run the calculation with the very slightly different initial point or the code will complain after calculating the frequencies and won't evaluate the electron phonon coefficient?
Elie MoukaesUniversity of NottinghamNG7, 2RDUK
tr2_ph=1.0d-19,prefix='GraK',fildvscf='GraphKdvscf',recover=.true.,trans=.true.,elph=.true.,amass(1)=12.0107,amass(2)=1.00794,outdir='/home_cluster/fis718/eliemouj/espresso-4.3.2/Graphyne/GraphyneK/BOO',fildyn='GraphK.dyn' /-0.3363921 0.5833565 0.000000
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