[QE-users] large negative rho with GBRV pseudopotentials

[Ronald Cohen]

I am wondering why I get a negative rho message for GBRV pseudopotentials, particularly for HfO2. It does not get better
by increasing ecutrho, and get worse (scales) with larger supercells. I have tried lda, pbe, and pbesol and they all give this effect:

    negative rho (up, down):  4.585E-01 0.000E+00

An example is attached. I do not find this for all atoms. Is this a problem to worry about, and if so how to fix?
It does not depend on the version of qe. With ONCV pseduopotentials I see no problems.

Sincerely,

Ron

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

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