[Pw_forum] Ni.pbe-sp-mt_gipaw.UPF: one pseudopotential for two, oxidation states? (Merlin Meheut)

[Matteo Calandra]

Dear Merlin,

   the pseudopotential Ni.pbe-sp-mt_gipaw.UPF includes 3s and 3p 
semicore states as Paolo giannozzi suggested and it is a norm conseving 
pseudopotential. As far as I remember it was also tested on bulk Ni
and the agreement with the experimental pressure was fine.
Of course, being a Norm conseving with semicore states, it will require
a cutoff of at least of 150 Ryd and not of 27.0 Ryd as your input file 
seems to suggest.

M.

   &system
 >>     ibrav=2, celldm(1) =6.65, nat=  1, ntyp= 1,
 >>     nspin=2,
 >>     starting_magnetization(1)=0.5,
 >>     degauss=0.02,
 >>     smearing='mp',
 >>     occupations='smearing',
 >>     ecutwfc =27.0
 >>     ecutrho =300.0
 >>  /
-- 
* * * *
Matteo Calandra, Charge de Recherche (CR1)
Institut de Minéralogie et de Physique des Milieux Condensés de Paris
Université Pierre et Marie Curie, tour 16, case 115
4 Place Jussieu, 75252 Paris Cedex 05 France
Tel: +33-1-44 27 52 16       Fax: +33-1-44 27 37 85
http://www.impmc.jussieu.fr/~calandra