Dear Eleni > The point of putting the 3d state into the valence is so that I can > perform electronic minimization with a core-hole.
I don't understand this statement. In plane wave calculations you cannot place a core hole in a valence shell. You can embed the core hole within the pseudopotential instead. It is quite easy in the case of the K edge (1s core hole). You can find a lot of "1sstar" preudopotential in the online library, generated for XPS calculations. It is not at all straightforward in the case of a shell with l>0, where a proper treatment would imply a fully relativistic (i.e., with spin-orbit coupling) all-electron calculation. HTH Giuseppe Quoting [email protected]: > Dear Lorenzo Paulatto, > > The point of putting the 3d state into the valence is so that I can > perform electronic minimization with a core-hole. > > I am using two starting configurations provided by pslibrary. One of > them is actually the one you suggested. > > ------------------------------------------------------ > > &input > title='Mo', > zed=42., > rel=1, > config='[Ar] 3d10 4s2 4p6 4d5.0 5s1 5p0', > iswitch=3, > dft='PZ', > nld=3 > / > &inputp > pseudotype=3, > file_pseudopw='Mo.spn-rrkjus_psl.UPF', > lloc=-1, ! Specifies which l component is chosen as the local > component of the pseudopotential > rcloc=1.4, ! Matching radius for local pseudopotential > which_augfun='PSQ', > rmatch_augfun_nc=.true., > nlcc=.true., > new_core_ps=.true., > rcore=1.0, ! Matching radius (a.u.) for the smoothing of the > core charge. > tm=.true. > / > 7 > 4S 1 0 2.00 0.00 0.95 1.30 0.0 > 5S 2 0 1.00 0.00 0.95 1.30 0.0 > 4P 2 1 6.00 0.00 0.95 1.70 0.0 > 5P 3 1 0.00 0.00 0.95 1.70 0.0 > 3D 3 2 10.00 0.00 0.95 1.30 0.0 > 4D 3 2 5.00 0.00 0.95 1.70 0.0 > 4D 3 2 -2.00 0.30 0.95 1.70 0.0 > --------------------------------------------------- > > > > > > > Quoting Lorenzo Paulatto <[email protected]>: > >> On 30/01/18 10:52, [email protected] wrote: >>> So, I have tried different options and I can't seem to make a nodeless >>> PS for the 3d state: >>> >>> s(3D/3D) = 1.000000 <r> = 0.4155 <r2> = 0.2077 r(max) = 0.3206 >> >> I do not understand your question, the 3d state is very deep in energy, >> already nodeless in the all-electron calculation, very localized. It is >> pointless to put it in valence, and difficult to make it *not* nodeless. >> >> Please attach your input file, if you want a more meaningful answer. >> Also, I repeat, you should try to start from an existing input >> configuration. You can find the input at the beginning of UPF files >> generated by ld1, like this one, with semi-core in valence: >> http://www.quantum-espresso.org/wp-content/uploads/upf_files/Mo.pbe-spn-rrkjus_psl.0.2.UPF >> >> >> -- >> Lorenzo Paulatto - Paris >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum > > > > -- > Dr. Eleni Chatzikyriakou > Computational Physics lab > Aristotle University of Thessaloniki > [email protected] - tel:+30 2310 998109 > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob (*preferred*) +39 373 7305625 Tel + 39 06 90672342 - Fax +39 06 90672316 E-mail: <[email protected]> _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
