[QE-users] [SUSPECT ATTACHMENT REMOVED] effective charges sum far from zero

[Ronald Cohen]

I am  getting effective charges that sum far from zero. I am using the latest develop code of ph.x but I found old runs from 2017 that show the same effect in a similar (but different) system. I can rerun the old job and make sure I get similar results, but this is a big system so maybe someone knows why this is happening? I am using DF2 vdW, pbe gga, and it is spin polarized, so everything has to work!


I attach old and new (in the tar file)  runs. Any help[ would be greatly appreciated. I also attached a file that lists the sums.

Sincereky,

Ron

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Ronald Cohen
Extreme Materials Initiative
Carnegie Institution for Science
5251 Broad Branch Rd., N.W.
Washington, D.C. 20015
rcohen at carnegiescience.edu
office: 202-478-8937
skype: ronaldcohen
twitter: @recohen3
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