Dear Zhishuo Huang, I recommend you do not try to generate a new pseudopotential and stick with one from the available libraries. The reference configuration (ionic or not) does not matter if the pseudo is of good quality. Furthermore, many of them are already built from an ionic configuration.
HTH -- Lorenzo Paulatto Written on a virtual keyboard with real fingers On 21 Jul 2017 12:47 p.m., "黄志硕" <[email protected]> wrote: > Dear PWscf users, > > I am trying to generate an ionized PP for Cs, and the input file is like > below: > ################################################### > &input > iswitch=3, > > rlderiv=1.8, > eminld=-8.0, > emaxld=1.0, > deld=0.01d0, > nld=5, > > rel=1, > zed=55.0, > config="[Kr] 4d10 5s2 5p6 6s0 5d0" > dft='PBE', > / > &inputp > tm=.true. > lloc=2, > nlcc=.true. > pseudotype=1, > file_pseudopw='Cs.pbe-mt_scalar.UPF', > / > 3 > 5P 5 1 6.00 0.00 1.90 1.90 > 6S 6 0 0.00 0.00 4.20 4.20 > 5D 5 2 0.00 0.00 3.81 3.81 > ################################################### > > However, it always ran into such an error: > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > %%%%%%%%%%%%%%%%%%% > Error in routine run_pseudo (1): > Errors in PS-KS equation > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > %%%%%%%%%%%%%%%%%%% > > I tried using different channel, but it did not work. > > Could anyone help? > > Best regards > Zhishuo Huang > > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
