OPIUM generated Ca potential 20.00000 10.00000 050427 zatom,zion,pspdat 6 11 3 3 1122 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 - 10.000000000 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 1122 1.013084867359809e+00 1 3.684031498640387e-05 2.723040374365144e-05 -2.410054380615237e+00 2 3.732236562149455e-05 2.758670996709173e-05 -2.410054621536739e+00 3 3.781072382520611e-05 2.794767841029670e-05 -2.410054860471460e+00 4 3.830547213123730e-05 2.831337007779724e-05 -2.410055266194170e+00 5 3.880669415322941e-05 2.868384677236053e-05 -2.410055682584061e+00 6 3.931447459889711e-05 2.905917110543495e-05 -2.410056109904485e+00 7 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############################################################ # Opium Parameter File # ############################################################ [Atom] Ca # chemical symbol (max. 2 characters) 7 # norb: number of orbitals 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 0.00 -1.4 400 0.00 -0.4 # reference configuration [Pseudo] 4 1.42 1.72 1.80 1.74 opt [XC] gga [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 7.07 10 # rc[a.u.] Qc[sqrt(Ry)] Nb [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 0.00 -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 0.00 -0.4 # test configuration 400 2.00 -0.4 # test configuration [KBdesign] s # local orbital 1 # number of aug. operators au 0.01 1.375 1.52 # unit(gp or au) left right height(Ry) ############################################################