pseudos={'Sc': ('Sc.pbe-nsp-van.UPF','44.956',11),
         'Ti': ('Ti.pbe-sp-van_ak.UPF','47.867',12),
         'V':  ('V.pbe-sp-van.UPF','50.942',13),
         'Cr': ('Cr.pbe-sp-van.UPF','51.996',14),
         'Mn': ('Mn.pbe-sp-van.UPF','54.938',15),
         'Fe': ('Fe.pbe-sp-van.UPF','55.845',16),
         'Co': ('Co.pbe-nd-rrkjus.UPF','58.933',9),
         'Ni': ('Ni.pbe-nd-rrkjus.UPF','58.693',10),
         'Cu': ('Cu.pbe-d-rrkjus.UPF','63.546',11),
         'Zn': ('Zn.pbe-van.UPF','65.409',12),
         'H':  ('HUSPBE.RRKJ3','1.008',1),
         'C':  ('CUSPBE.RRKJ3','12.011',4),
         'Cl':  ('Cl.pbe-n-van.UPF','35.4527',7),
         'N':  ('NUSPBE.RRKJ3','14.007',5),
         'Na':  ('Na.pbe-sp-van_ak.UPF','22.9898',9),         
         'O':  ('O.PBE.US.RRKJ3','15.999',6),
         'F':  ('F.pbe-n-van.UPF','18.998',7),
         'S':  ('S.pbe-van_bm.UPF','32.066',6),
         'P':  ('P.pbe-van_ak.UPF','30.9736',5)}


conv,estep,beta='1D-6',150,'0.4'
ecutwfc,ecutrho=35,420
runs={'uscf': ('scf',10.84)}