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better convergence for Cs and Ca, better result for Lathanide
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| __version__ = "1.0.1" | ||
| __version__ = "1.1.0" |
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| { | ||
| 'LDA':{ 'Ac':'Ac', 'Ag':'Ag', 'Al':'Al', 'Ar':'Ar', 'As':'As', 'Au':'Au', 'B':'B', 'Ba':'Ba_sv', | ||
| 'Be':'Be', 'Bi':'Bi', 'Br':'Br', 'C':'C', 'Ca':'Ca_pv', 'Cd':'Cd', 'Ce':'Ce', 'Cl':'Cl', | ||
| 'Co':'Co', 'Cr':'Cr', 'Cs':'Cs_sv', 'Cu':'Cu', 'F':'F', 'Fe':'Fe', 'Ga':'Ga', 'Ge':'Ge', | ||
| 'Be':'Be', 'Bi':'Bi', 'Br':'Br', 'C':'C', 'Ca':'Ca_sv', 'Cd':'Cd', 'Ce':'Ce', 'Cl':'Cl', | ||
| 'Co':'Co', 'Cr':'Cr', 'Cs':'Cs_sv_GW', 'Cu':'Cu', 'F':'F', 'Fe':'Fe', 'Ga':'Ga', 'Ge':'Ge', | ||
| 'H':'H', 'He':'He', 'Hf':'Hf', 'Hg':'Hg', 'I':'I', 'In':'In', 'Ir':'Ir', 'K':'K_pv', | ||
| 'Kr':'Kr', 'La':'La', 'Li':'Li', 'Mg':'Mg', 'Mn':'Mn', 'Mo':'Mo_pv', 'N':'N', | ||
| 'Na':'Na', 'Nb':'Nb_pv', 'Ne':'Ne', 'Ni':'Ni', 'Np':'Np', 'O':'O', 'Os':'Os_pv', | ||
| 'P':'P', 'Pa':'Pa', 'Pb':'Pb', 'Pd':'Pd', 'Pm':'Pm', 'Pr':'Pr', 'Pt':'Pt', 'Pu':'Pu', | ||
| 'P':'P', 'Pa':'Pa', 'Pb':'Pb', 'Pd':'Pd', 'Pm':'Pm_3', 'Pr':'Pr_3', 'Pt':'Pt', 'Pu':'Pu', | ||
| 'Rb':'Rb_pv', 'Re':'Re_pv', 'Rh':'Rh', 'Ru':'Ru', 'S':'S', 'Sb':'Sb', 'Sc':'Sc', | ||
| 'Se':'Se', 'Si':'Si', 'Sn':'Sn', 'Sr':'Sr_sv', 'Ta':'Ta_pv', 'Tc':'Tc_pv', 'Te':'Te', | ||
| 'Th':'Th', 'Ti':'Ti', 'Tl':'Tl', 'U':'U', 'V':'V', 'W':'W', 'Xe':'Xe', 'Y':'Y_sv', | ||
| 'Zn':'Zn', 'Zr':'Zr_sv', 'D':'H', 'T':'H'}, | ||
| 'GGA':{ 'Ac':'Ac', 'Ag':'Ag', 'Al':'Al', 'Ar':'Ar', 'As':'As', 'Au':'Au', 'B':'B', 'Ba':'Ba_sv', | ||
| 'Be':'Be', 'Bi':'Bi', 'Br':'Br', 'C':'C', 'Ca':'Ca_pv', 'Cd':'Cd', 'Ce':'Ce', 'Cl':'Cl', | ||
| 'Co':'Co', 'Cr':'Cr', 'Cs':'Cs_sv', 'Cu':'Cu', 'Dy':'Dy_3', 'Er':'Er_2', 'Eu':'Eu', | ||
| 'F':'F', 'Fe':'Fe', 'Ga':'Ga', 'Gd':'Gd', 'Ge':'Ge', 'H':'H', 'He':'He', 'Hf':'Hf', | ||
| 'Be':'Be', 'Bi':'Bi', 'Br':'Br', 'C':'C', 'Ca':'Ca_sv', 'Cd':'Cd', 'Ce':'Ce', 'Cl':'Cl', | ||
| 'Co':'Co', 'Cr':'Cr', 'Cs':'Cs_sv_GW', 'Cu':'Cu', 'Dy':'Dy_3', 'Er':'Er_3', 'Eu':'Eu_3', | ||
| 'F':'F', 'Fe':'Fe', 'Ga':'Ga', 'Gd':'Gd_3', 'Ge':'Ge', 'H':'H', 'He':'He', 'Hf':'Hf', | ||
| 'Hg':'Hg', 'Ho':'Ho_3', 'I':'I', 'In':'In', 'Ir':'Ir', 'K':'K_pv', 'Kr':'Kr', 'La':'La', | ||
| 'Li':'Li', 'Lu':'Lu', 'Mg':'Mg', 'Mn':'Mn', 'Mo':'Mo', 'N':'N', 'Na':'Na', | ||
| 'Nb':'Nb_pv', 'Nd':'Nd', 'Ne':'Ne', 'Ni':'Ni', 'Np':'Np', 'O':'O', 'Os':'Os', 'P':'P', | ||
| 'Pa':'Pa', 'Pb':'Pb', 'Pd':'Pd', 'Pm':'Pm', 'Pr':'Pr', 'Pt':'Pt', 'Pu':'Pu', | ||
| 'Li':'Li', 'Lu':'Lu_3', 'Mg':'Mg', 'Mn':'Mn', 'Mo':'Mo', 'N':'N', 'Na':'Na', | ||
| 'Nb':'Nb_pv', 'Nd':'Nd_3', 'Ne':'Ne', 'Ni':'Ni', 'Np':'Np', 'O':'O', 'Os':'Os', 'P':'P', | ||
| 'Pa':'Pa', 'Pb':'Pb', 'Pd':'Pd', 'Pm':'Pm_3', 'Pr':'Pr_3', 'Pt':'Pt', 'Pu':'Pu', | ||
| 'Rb':'Rb_pv', 'Re':'Re', 'Rh':'Rh', 'Ru':'Ru', 'S':'S', 'Sb':'Sb', 'Sc':'Sc_sv', | ||
| 'Se':'Se', 'Si':'Si', 'Sm':'Sm', 'Sn':'Sn', 'Sr':'Sr_sv', 'Ta':'Ta', 'Tb':'Tb_3', | ||
| 'Tc':'Tc', 'Te':'Te', 'Th':'Th', 'Ti':'Ti', 'Tl':'Tl', 'Tm':'Tm', 'U':'U', 'V':'V', | ||
| 'W':'W', 'Xe':'Xe', 'Y':'Y_sv', 'Yb':'Yb', 'Zn':'Zn', 'Zr':'Zr_sv', 'D':'H', 'T':'H'} | ||
| 'Se':'Se', 'Si':'Si', 'Sm':'Sm_3', 'Sn':'Sn', 'Sr':'Sr_sv', 'Ta':'Ta', 'Tb':'Tb_3', | ||
| 'Tc':'Tc', 'Te':'Te', 'Th':'Th', 'Ti':'Ti', 'Tl':'Tl', 'Tm':'Tm_3', 'U':'U', 'V':'V', | ||
| 'W':'W', 'Xe':'Xe', 'Y':'Y_sv', 'Yb':'Yb_3', 'Zn':'Zn', 'Zr':'Zr_sv', 'D':'H', 'T':'H'} | ||
| } | ||
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