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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