root / ase / calculators / jacapo / pw91_psp.py @ 19
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| 1 | 1 | tkerber | """ Default pseudopotential paths are defined here
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|---|---|---|---|
| 2 | 1 | tkerber | """
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| 3 | 1 | tkerber | |
| 4 | 1 | tkerber | __docformat__ = 'reStructuredText'
|
| 5 | 1 | tkerber | |
| 6 | 1 | tkerber | defaultpseudopotentials = {'H':'ch_e9g4.pseudo', # H
|
| 7 | 1 | tkerber | 'Li':'Li_us_cc.pseudo', # Li |
| 8 | 1 | tkerber | 'Be':'Be_us_cc.pseudo', # Be |
| 9 | 1 | tkerber | 'B':'B_us_cc.pseudo', # B |
| 10 | 1 | tkerber | 'C':'C_us_gga.pseudo', # C |
| 11 | 1 | tkerber | 'N':'N_us.pseudo', # N |
| 12 | 1 | tkerber | 'O':'co_gef_e13_gga.pseudo', # O |
| 13 | 1 | tkerber | 'F':'F_pw91_us_7.3.4.pseudo', # F |
| 14 | 1 | tkerber | 'Na':'Na_tm_lda_cc.pseudo', # Na |
| 15 | 1 | tkerber | 'Mg':'mg_us_gga.pseudo', # Mg |
| 16 | 1 | tkerber | 'Al':'Al_us_gga_org.pseudo', # Al |
| 17 | 1 | tkerber | 'Si':'csi_e8ag4.pseudo', # Si |
| 18 | 1 | tkerber | 'P':'P_us.pseudo', # P |
| 19 | 1 | tkerber | 'S':'S_tm.pseudo', # S |
| 20 | 1 | tkerber | 'Cl':'Cl_us_gga.pseudo', # Cl |
| 21 | 1 | tkerber | 'K':'k_us_gga.pseudo', # K |
| 22 | 1 | tkerber | 'Ca':'Ca_us_cc_pw91.pseudo', # Ca |
| 23 | 1 | tkerber | 'Sc':'Sc_us_cc_pw91.pseudo', # Sc |
| 24 | 1 | tkerber | 'Ti':'ti_us_gga.pseudo', # Ti |
| 25 | 1 | tkerber | 'V':'V_us_pw91_13elec.pseudo', # V |
| 26 | 1 | tkerber | 'Cr':'Cr_us_pw91_14elec.pseudo', # Cr |
| 27 | 1 | tkerber | 'Mn':'Mn_us_gga.pseudo', # Mn |
| 28 | 1 | tkerber | 'Fe':'Fe_us_gga_d2.1.8.pseudo', # Fe |
| 29 | 1 | tkerber | 'Co':'Co_us_gga.pseudo', # Co |
| 30 | 1 | tkerber | 'Ni':'Ni_us_gga.pseudo', # Ni |
| 31 | 1 | tkerber | 'Cu':'Cu_us_gga.pseudo', # Cu |
| 32 | 1 | tkerber | 'Zn':'zn_us_gga.pseudo', # Zn |
| 33 | 1 | tkerber | 'Ga':'ga_pw91_us_13elec.pseudo', # Ga |
| 34 | 1 | tkerber | 'Ge':'ge_pw91_us_14elec.pseudo', # Ge |
| 35 | 1 | tkerber | 'As':'as_pw91_us_15elec.pseudo', # As |
| 36 | 1 | tkerber | 'Kr':'Kr_us_gga.pseudo', # Kr |
| 37 | 1 | tkerber | 'Sr':'Sr_us_cc_pw91.pseudo', # Sr |
| 38 | 1 | tkerber | 'Y':'Y_us_cc_pw91.pseudo', # Y |
| 39 | 1 | tkerber | 'Zr':'Zr_us_gga.pseudo', # Zr |
| 40 | 1 | tkerber | 'Nb':'Nb_us_pw91_13elec.pseudo', # Nb |
| 41 | 1 | tkerber | 'Mo':'Mo_us.pseudo', # Mo |
| 42 | 1 | tkerber | 'Ru':'Ru_us_gga.pseudo', # Ru |
| 43 | 1 | tkerber | 'Rh':'Rh_us_gga_fl.pseudo', # Rh |
| 44 | 1 | tkerber | 'Pd':'pd_us_gga.pseudo', # Pd |
| 45 | 1 | tkerber | 'Ag':'ag_us.pseudo', # Ag |
| 46 | 1 | tkerber | 'Cd':'Cd_us_gga.pseudo', # Cd |
| 47 | 1 | tkerber | 'Sn':'sn_us_f.pseudo', # Sn |
| 48 | 1 | tkerber | 'Sb':'sb_us_gga.pseudo', # Sb |
| 49 | 1 | tkerber | 'Te':'te_tm.pseudo', # Te |
| 50 | 1 | tkerber | 'Xe':'Xe_us_gga.pseudo', # Xe |
| 51 | 1 | tkerber | 'Cs':'cs_tm_7el.pseudo', # Cs |
| 52 | 1 | tkerber | 'Ba':'Ba_us_cc_pw91.pseudo', # Ba |
| 53 | 1 | tkerber | 'La':'La_us_cc_pw91.pseudo', # La |
| 54 | 1 | tkerber | 'Ta':'Ta_us_pw91_13elec.pseudo', # Ta |
| 55 | 1 | tkerber | 'W':'W_us_pw91_6elec.pseudo', # W |
| 56 | 1 | tkerber | 'Re':'re_us_gga_7elec.pseudo', # Re |
| 57 | 1 | tkerber | 'Os':'os_us_gga_7elec_7.3.4.pseudo', # Os |
| 58 | 1 | tkerber | 'Ir':'ir_us_gga_flocal.pseudo', # Ir |
| 59 | 1 | tkerber | 'Pt':'pt_us_gga.pseudo', # Pt |
| 60 | 1 | tkerber | 'Au':'Au_us_gga.pseudo', # Au |
| 61 | 1 | tkerber | 'Bi':'Bi_us_gga.pseudo'} |