Dear Giuseppe Mattioli, It was my impression that if I put the Mo 3d state in the valence and then somehow remove one electron during minimization, I could relax the core hole too. I guess this is not possible.
I will probably take your advice on all-electron calculations. Thank you. Quoting Giuseppe Mattioli <[email protected]>: > 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 -- 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
