OPIUM generated Sr potential 38.00000 10.00000 050216 zatom,zion,pspdat 6 2 3 3 1138 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 1138 1.013084867359809e+00 1 2.974441746295015e-05 6.191203646226833e-06 2.004709626400910e+01 2 3.013361922014764e-05 6.272214726088289e-06 2.004709625734370e+01 3 3.052791363071426e-05 6.354285825238216e-06 2.004709625050275e+01 4 3.092736733134387e-05 6.437430813890548e-06 2.004709624348162e+01 5 3.133204783066261e-05 6.521663743749206e-06 2.004709623627552e+01 6 3.174202352063802e-05 6.606998850382882e-06 2.004709622887961e+01 7 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7.415302831306661e+01 0.000000000000000e+00 -1.348562591102956e-01 1135 7.512331085287126e+01 0.000000000000000e+00 -1.331144738759580e-01 1136 7.610628941101078e+01 0.000000000000000e+00 -1.313951853045306e-01 1137 7.710213011320110e+01 0.000000000000000e+00 -1.296981028321531e-01 1138 7.811100125889108e+01 0.000000000000000e+00 -1.280229396478481e-01 ############################################################ # Opium Parameter File # ############################################################ [Atom] Sr 10 100 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 -0.4 # reference configuration 420 0.00 -1.4 # reference configuration 500 0.00 -1.4 # reference configuration [Pseudo] 4 1.72 1.72 1.72 1.72 opt [Optinfo] 7.07 10 7.47 10 7.07 10 7.47 10 [Configs] 3 # number of valence configurations # 400 2.00 -1.4 # test configuration 410 6.00 -0.4 # test configuration 420 0.00 -0.4 # test configuration 500 0.00 -0.4 # test configuration # 400 2.00 -1.4 # test configuration 410 6.00 -0.4 # test configuration 420 0.00 -0.4 # test configuration 500 1.00 -0.4 # test configuration # 400 2.00 -1.4 # test configuration 410 6.00 -0.4 # test configuration 420 0.00 -0.4 # test configuration 500 2.00 -0.4 # test configuration [KBdesign] 0 # local orbital 1 # number of aug. operators au 0.01 1.43 2.09 # unit(gp or au) left right height(Ry) ############################################################