[Pw_forum] roots not converged using GIPAW (qE 5.0.3)

roberta pigliapochi rpigliapochi at gmail.com
Sat May 3 19:22:07 CEST 2014


Dear all,
I am doing calculations with the GIPAW module (qE 5.0.3) on LiFePO4
(insulator), aiming to obtain NMR chemical shifts, g-tensors and hyperfine
couplings. Although the latter one runs smoothly, the first two end up
complaining about convergence not being reached:

     Computing the magnetic susceptibility     isolve=0    ethr=0.1000E-13
     k-point #    1 of   216      pool #  1
     ik   1 ibnd  85 linter: root not converged  0.179E-05
     ik   1 ibnd  85 linter: root not converged  0.946E-06
     ik   1 ibnd  85 linter: root not converged  0.168E-05
     [...]

The problem I'm facing might seem to me pretty much similar to another one
already been discussed in this forum (
http://qe-forge.org/pipermail/pw_forum/2009-October/089338.html). I
couldn't follow it until the end, though.
Thank you really a lot for the attention and the help.

Roberta Pigliapochi
PhD student
Cambridge University
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