Thank you very much! After choosing the local reference as: 2 3S 1 0 2.00 0.00 1.1 1.1 3P 2 1 6.00 0.00 1.2 1.2 The problem has gone. But could you give me some short explanation about this? In your "Notes on pseudopotential generation" , it is said "The general rule is that if your atom has states up to l = lc in the core, you need a PP with angular momenta up to l = lc + 1." I am always following this rules. Is there some misinterpretation here?
2014-05-14 19:53 GMT+08:00 Paolo Giannozzi <paolo.giannozzi at uniud.it>: > Remove all references to 4s and 4p states > > P. > > On Wed, 2014-05-14 at 14:28 +0800, anyy zsj wrote: >> Dear all: >> I tried to produce a pseudopotential of K including the 3s and 3p >> electrons in the valence with the following input: >> >> &input >> title='K', >> prefix='K', >> zed=19, >> config='1s2 2s2 2p6 3s2 3p6 3d0 4s1 4p0 ', >> rel=1, >> iswitch=3, >> dft='PBE', >> / >> &inputp >> pseudotype=2, >> lloc=2, >> file_pseudopw='K.UPF', >> tm=.true., >> / >> 3 >> 3S 1 0 2.00 0.00 1.1 1.1 >> 3P 2 1 6.00 0.00 1.2 1.2 >> 3D 3 2 0.00 0.00 1.3 1.3 >> &test >> configts(1)= '3s2 3p6 3d0 4s1 4p0', >> / >> >> I always got the error message: >> giving up minimization, the error is still NaN >> I searched a lot in the list but find no answers about this problem. >> So could you give me some suggestions on how to generate such a >> pseudopotentials. Thank you very much! >> >> An >> Peking Unversity >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum > > -- > Paolo Giannozzi, Dept. Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum
