[Pw_forum] integrated real space q too different from target q
Eduardo Menendez
eariel99 at gmail.com
Wed Jan 3 10:09:28 CET 2018
Hi,
I am doing a slab calculation with tqr=.true., and I got this message in
the output of PWSCF
Message from routine real_space_q:
integrated real space q too different from target q
1 1 1 0 0 1 0.24297765 0.24295980
1 1 2 0 0 2 0.21802390 0.21800371
1 2 2 0 0 3 0.17542597 0.17540267
...
Should I worry about it? I don not find significant differences in the
total energy and the forces seting tqr=.false. , but also not on CPU time.
Thank you
Eduardo Menendez Proupin
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