[QE-users] Systematic failure of PAW PP testing

[Chiara Biz]

Dear QE team,

we would like to seek your expertise to solve our problem (we already looked at Prof. Giannozzi's notes, online material and mailing list). We are compiling pseudopotentials for OPTB86B functional: we are using the Da Corso's inputs for PBE and, with very minor or no tweaking, we are able to generate relevant USPPs suitable for our study. Such generated USPPs behave well and they pass all the testing with smooth (and remarkable) accuracy.

We saw that Da Corso used the same input for USPP and PAW generation (from the website), just modifying the keyword lpaw=.true, so we did the same, but our PAW PPs do not pass the testing,reporting non-existing radial nodes for some orbitals("Warning: n=1, l=0 expected 0 nodes, found *") and failure of obtain consistency ("Zero norm: self consistency problem; state") (see attached files for Mn).

Funny thing is that we also tested the published A. DaCorso's PAW PPs using the same methodology and they DO NOT pass the test (like ours). The published USPPs, instead, pass all tests (like ours).

What is the problem here? Are we doing something wrong? Is there a bug in the ld1.x for the testing of PAW (seems plausible)?

Many thanks for the attention, best regards
Chiara



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