OPIUM generated Ag potential 47.00000 11.00000 050217 zatom,zion,pspdat 6 11 3 3 1144 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0.00000 0.00000 0.00000 rchrg,fchrg,qchrg 5 --- reserved for future features 6 --- reserved for future features 7 --- Here follows the cpi file in the fhi98pp format - 11.000000000 4 0.0000 0.0000 0.0000 0.0000 0.0000 .00e+00 .00e+00 0.0000 .00e+00 .00e+00 0.0000 .00e+00 .00e+00 0.0000 .00e+00 .00e+00 0.0000 .00e+00 .00e+00 0.0000 .00e+00 .00e+00 0.0000 .00e+00 .00e+00 0.0000 .00e+00 .00e+00 0.0000 .00e+00 .00e+00 1144 1.013084867359809e+00 1 2.770984186529621e-05 4.893579810960584e-07 2.097028187109284e+01 2 2.807242147066490e-05 4.957611654687187e-07 2.097028191816000e+01 3 2.843974538207720e-05 5.022481346634948e-07 2.097028196600921e+01 4 2.881187567814843e-05 5.088199849938312e-07 2.097028201465285e+01 5 2.918887524978432e-05 5.154778271182845e-07 2.097028206410380e+01 6 2.957080781080976e-05 5.222227862282469e-07 2.097028211437498e+01 7 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6.558041464423665e+01 0.000000000000000e+00 -1.677330047343137e-01 1131 6.643852567125778e+01 0.000000000000000e+00 -1.655665878925238e-01 1132 6.730786496724745e+01 0.000000000000000e+00 -1.634281521981523e-01 1133 6.818857945261583e+01 0.000000000000000e+00 -1.613173362504771e-01 1134 6.908081797020711e+01 0.000000000000000e+00 -1.592337833165791e-01 1135 6.998473131045438e+01 0.000000000000000e+00 -1.571771412710534e-01 1136 7.090047223686355e+01 0.000000000000000e+00 -1.551470625364993e-01 1137 7.182819551183074e+01 0.000000000000000e+00 -1.531432040247789e-01 1138 7.276805792279747e+01 0.000000000000000e+00 -1.511652270790343e-01 1139 7.372021830874819e+01 0.000000000000000e+00 -1.492127974164539e-01 1140 7.468483758705432e+01 0.000000000000000e+00 -1.472855850717778e-01 1141 7.566207878066980e+01 0.000000000000000e+00 -1.453832643415328e-01 1142 7.665210704568243e+01 0.000000000000000e+00 -1.435055137289875e-01 1143 7.765508969922507e+01 0.000000000000000e+00 -1.416520158898197e-01 1144 7.867119624775351e+01 0.000000000000000e+00 -1.398224575784827e-01 ############################################################ # Opium Parameter File # ############################################################ [Atom] Ag 11 100 2.00 -13.0 # reference configuration 200 2.00 -1.4 # reference configuration 210 6.00 -0.4 # reference configuration 300 2.00 -0.1 # reference configuration 310 6.00 -13.0 # reference configuration 320 10.00 -1.4 # reference configuration 400 2.00 -0.4 # reference configuration 410 6.00 -0.1 # reference configuration 500 0.00 -0.1 # reference configuration 510 0.00 -0.1 420 10.0 -1.4 # reference configuration [Pseudo] 3 2.15 2.22 2.15 opt [XC] gga [Relativity] srl # nrl / srl / frl [Optinfo] 7.07 10 # rc[a.u.] Qc[sqrt(Ry)] Nb 7.07 10 # rc[a.u.] Qc[sqrt(Ry)] Nb 7.07 10 # rc[a.u.] Qc[sqrt(Ry)] Nb [Configs] 3 # number of valence configurations # 500 0.00 -0.4 # test configuration 510 0.00 -0.4 # test configuration 420 10.0 -0.4 # test configuration # 500 0.50 -0.4 # test configuration 510 0.00 -0.4 # test configuration 420 9.50 -0.4 # test configuration # 500 1.00 -0.4 # test configuration 510 0.00 -0.4 # test configuration 420 10.00 -0.4 # test configuration [KBdesign] 0 # local orbital 1 # number of aug. operators au 0 1.80 -2.28 # unit(gp or au) left right height(Ry) ############################################################