OPIUM generated Sc potential 21.00000 11.00000 050215 zatom,zion,pspdat 6 2 3 3 1123 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 1123 1.013084867359809e+00 1 3.624601243342975e-05 4.562248271115020e-05 -9.256781018220515e+00 2 3.672028669844316e-05 4.621944684695503e-05 -9.256781018691971e+00 3 3.720076677930645e-05 4.682422217933142e-05 -9.256781019175847e+00 4 3.768753387829688e-05 4.743691091675186e-05 -9.256781019672466e+00 5 3.818067026021271e-05 4.805761660507317e-05 -9.256781020182165e+00 6 3.868025926627620e-05 4.868644414503610e-05 -9.256781020705295e+00 7 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-2.985184489144027e-01 1066 3.733080344442402e+01 0.000000000000000e+00 -2.946628249342711e-01 1067 3.781927205592941e+01 0.000000000000000e+00 -2.908569996728795e-01 1068 3.831413221442578e+01 0.000000000000000e+00 -2.871003299367003e-01 1069 3.881546755245773e+01 0.000000000000000e+00 -2.833921808396070e-01 1070 3.932336279689067e+01 0.000000000000000e+00 -2.797319256955760e-01 1071 3.983790378322964e+01 0.000000000000000e+00 -2.761189459127770e-01 1072 4.035917747012604e+01 0.000000000000000e+00 -2.725526308890270e-01 1073 4.088727195407363e+01 0.000000000000000e+00 -2.690323779085990e-01 1074 4.142227648429713e+01 0.000000000000000e+00 -2.655575920403606e-01 1075 4.196428147783549e+01 0.000000000000000e+00 -2.621276860372298e-01 1076 4.251337853482266e+01 0.000000000000000e+00 -2.587420802369286e-01 1077 4.306966045396817e+01 0.000000000000000e+00 -2.554002024640185e-01 1078 4.363322124824035e+01 0.000000000000000e+00 -2.521014879332020e-01 1079 4.420415616075478e+01 0.000000000000000e+00 -2.488453791538722e-01 1080 4.478256168087054e+01 0.000000000000000e+00 -2.456313258358955e-01 1081 4.536853556049720e+01 0.000000000000000e+00 -2.424587847966113e-01 1082 4.596217683061509e+01 0.000000000000000e+00 -2.393272198690332e-01 1083 4.656358581801177e+01 0.000000000000000e+00 -2.362361018112348e-01 1084 4.717286416223754e+01 0.000000000000000e+00 -2.331849082169073e-01 1085 4.779011483278271e+01 0.000000000000000e+00 -2.301731234270712e-01 1086 4.841544214647973e+01 0.000000000000000e+00 -2.272002384429284e-01 1087 4.904895178513292e+01 0.000000000000000e+00 -2.242657508398411e-01 1088 4.969075081337914e+01 0.000000000000000e+00 -2.213691646824195e-01 1089 5.034094769678153e+01 0.000000000000000e+00 -2.185099904407097e-01 1090 5.099965232016100e+01 0.000000000000000e+00 -2.156877449074593e-01 1091 5.166697600616669e+01 0.000000000000000e+00 -2.129019511164559e-01 1092 5.234303153408982e+01 0.000000000000000e+00 -2.101521382619184e-01 1093 5.302793315892368e+01 0.000000000000000e+00 -2.074378416189297e-01 1094 5.372179663067302e+01 0.000000000000000e+00 -2.047586024648966e-01 1095 5.442473921391601e+01 0.000000000000000e+00 -2.021139680020254e-01 1096 5.513687970762231e+01 0.000000000000000e+00 -1.995034912807974e-01 1097 5.585833846523028e+01 0.000000000000000e+00 -1.969267311244334e-01 1098 5.658923741498715e+01 0.000000000000000e+00 -1.943832520543341e-01 1099 5.732970008055499e+01 0.000000000000000e+00 -1.918726242164829e-01 1100 5.807985160188670e+01 0.000000000000000e+00 -1.893944233087997e-01 1101 5.883981875637478e+01 0.000000000000000e+00 -1.869482305094328e-01 1102 5.960972998027714e+01 0.000000000000000e+00 -1.845336324059768e-01 1103 6.038971539042311e+01 0.000000000000000e+00 -1.821502209256054e-01 1104 6.117990680620341e+01 0.000000000000000e+00 -1.797975932661055e-01 1105 6.198043777184806e+01 0.000000000000000e+00 -1.774753518278032e-01 1106 6.279144357899570e+01 0.000000000000000e+00 -1.751831041463681e-01 1107 6.361306128955780e+01 0.000000000000000e+00 -1.729204628264867e-01 1108 6.444542975888307e+01 0.000000000000000e+00 -1.706870454763904e-01 1109 6.528868965922393e+01 0.000000000000000e+00 -1.684824746432314e-01 1110 6.614298350351062e+01 0.000000000000000e+00 -1.663063777492916e-01 1111 6.700845566943610e+01 0.000000000000000e+00 -1.641583870290167e-01 1112 6.788525242385631e+01 0.000000000000000e+00 -1.620381394668626e-01 1113 6.877352194750964e+01 0.000000000000000e+00 -1.599452767359448e-01 1114 6.967341436005971e+01 0.000000000000000e+00 -1.578794451374806e-01 1115 7.058508174546611e+01 0.000000000000000e+00 -1.558402955410130e-01 1116 7.150867817768682e+01 0.000000000000000e+00 -1.538274833254068e-01 1117 7.244435974671713e+01 0.000000000000000e+00 -1.518406683206069e-01 1118 7.339228458496920e+01 0.000000000000000e+00 -1.498795147501487e-01 1119 7.435261289399688e+01 0.000000000000000e+00 -1.479436911744109e-01 1120 7.532550697157006e+01 0.000000000000000e+00 -1.460328704346020e-01 1121 7.631113123910342e+01 0.000000000000000e+00 -1.441467295974689e-01 1122 7.730965226944407e+01 0.000000000000000e+00 -1.422849499007209e-01 1123 7.832123881502271e+01 0.000000000000000e+00 -1.404472166991580e-01 ############################################################ # Opium Parameter File # ############################################################ [Atom] Sc # element 7 # norb: number of orbitals # reference configuration 100 2.00 -135.0 200 2.00 -19.4 210 6.00 -19.4 300 2.00 -13.0 310 6.00 -6.0 320 0.00 -6.0 400 0.00 -6.0 [Pseudo] 4 1.75 1.75 1.79 1.73 opt [Optinfo] 7.070 10 # rc[a.u.] Qc[sqrt(Ry)] Nb 7.070 10 7.070 10 7.070 10 [Configs] 3 # number of valence configurations # 300 2.00 -1.4 # test configuration 310 6.00 -0.4 # test configuration 320 0.00 -0.4 # test configuration 400 0.00 -0.4 # test configuration # 300 2.00 -1.4 # test configuration 310 6.00 -0.4 # test configuration 320 0.50 -0.4 # test configuration 400 1.00 -0.4 # test configuration # 300 2.00 -1.4 # test configuration 310 6.00 -0.4 # test configuration 320 1.00 -0.4 # test configuration 400 2.00 -0.4 # test configuration [KBdesign] s # local orbital 1 # number of aug. operators au 0.01 1.725 0.75 # unit(gp or au) left right height(Ry) ############################################################