I tried ONCV pseudopotentials with a large cutoff (120 Ryd) and does not improve significantly:
Sum Z= -0.669140 -0.014610 -0.031590 -0.009420 -0.407320 -0.026370 0.019900 -0.028560 -0.384400 This is for 112 koints, 6x6x6, and 1e-12 convergence, so should be better than that. Sincerely, Ron --- 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 On Aug 11, 2021, 10:30 AM -0400, Paolo Giannozzi <[email protected]>, wrote: > On Tue, Aug 10, 2021 at 3:51 AM Ronald Cohen <[email protected]> > wrote: > > > > I attach old and new (in the tar file) runs. > > > > sure you did, but the mailing list server did not like your tar file and > > ate it. > > > > Paolo > -- > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, > Univ. Udine, via delle Scienze 206, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 >
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