Thank you, I have tried before with atomPAW, but I have given that up. It seems that there is more experience shared with ld1.x in the literature so I thought I should give it a try.
So, to be clear, when you say all-electron list you mean this: config='[Kr] 4d5 5s1' ? Quoting Lorenzo Paulatto <paul...@gmail.com>: > it means that one of the orbitals you put in the pseudo configuration, > was not computed in the all-electron calculation. Every label that > appears in the list of the pseudo-orbitals must also appear in the > all-electron list, if for some reason it cannot be computed (i.e. > because it is not bound) you can specify negative occupation to skip it. > > hth > > p.s. Molybdenum is a really hard case, I recommend: > 1. you use a pseudo from an online library instead, unless you have a > really good reason (pslibrary, GBRV,..) > 2. you start from an existing input file, i.e. from the pslibrary > 3. you brew a big cup of coffee > 4. you test it properly > > On 26/01/18 14:07, elch...@auth.gr wrote: >> Hello all, >> >> I am having a hard time understanding this error in ld1.x >> >> >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> Error in routine ld1_setup (4): >> no all electron for this ps >> >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> >> I am trying to create a US pseudopotential for Mo. The all-electron >> runs ok on its own with the following configuration: >> >> &input >> title='Mo', >> zed=42., >> rel=1, >> config='[Kr] 4d5 5s1', >> iswitch=1, >> dft='PZ' >> / >> >> However, when I add the cards for PP generation, it fails giving the >> previous error. >> >> I copied the configuration from pslibrary, but I have added the Mo 3d >> states in the valence. >> >> >> >> >> > > -- > Lorenzo Paulatto - Paris > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Dr. Eleni Chatzikyriakou Computational Physics lab Aristotle University of Thessaloniki elch...@auth.gr - tel:+30 2310 998109 _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum