| 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 |
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--- Ronald Cohen Extreme Materials Initiative Carnegie Institution for Science 5251 Broad Branch Rd., N.W. Washington, D.C. 20015 [email protected] office: 202-478-8937 skype: ronaldcohen twitter: @recohen3 |
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