OPIUM generated Ga potential 31.00000 13.00000 050902 zatom,zion,pspdat 6 11 3 3 1133 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 - 13.000000000 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 1133 1.013084867359809e+00 1 3.183313678457734e-05 1.548765854716964e-06 1.586813263083596e+01 2 3.224966915705019e-05 1.569031250884473e-06 1.586813467754758e+01 3 3.267165180036792e-05 1.589561817088223e-06 1.586813670741163e+01 4 3.309915603060160e-05 1.610361023043582e-06 1.586814013023224e+01 5 3.353225409698366e-05 1.631432383866701e-06 1.586814365911147e+01 6 3.397101919411811e-05 1.652779460668590e-06 1.586814731174493e+01 7 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0.000000000000000e+00 -1.914654567637117e-01 1123 6.878579300040946e+01 0.000000000000000e+00 -1.889925147758726e-01 1124 6.968584597805922e+01 0.000000000000000e+00 -1.865515129728508e-01 1125 7.059767602953821e+01 0.000000000000000e+00 -1.841420388195324e-01 1126 7.152143725629548e+01 0.000000000000000e+00 -1.817636851090504e-01 1127 7.245728577617702e+01 0.000000000000000e+00 -1.794160498939670e-01 1128 7.340537974981007e+01 0.000000000000000e+00 -1.770987364183432e-01 1129 7.436587940733274e+01 0.000000000000000e+00 -1.748113530506862e-01 1130 7.533894707547324e+01 0.000000000000000e+00 -1.725535132177627e-01 1131 7.632474720498350e+01 0.000000000000000e+00 -1.703248353392671e-01 1132 7.732344639843166e+01 0.000000000000000e+00 -1.681249427633334e-01 1133 7.833521343835845e+01 0.000000000000000e+00 -1.659534637028803e-01 ############################################################ # Opium Parameter File # ############################################################ [Atom] Ga # chemical symbol (max. 2 characters) 8 # 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 -1.0 # reference configuration 400 0.90 -0.4 # reference configuration 410 0.20 -0.1 # reference configuration 320 10.00 -1.4 # reference configuration [Pseudo] 3 1.87 2.02 2.01 #rc opt [Optinfo] 7.07 10 # Qc[sqrt(Ry)] Nb 7.07 10 # Qc[sqrt(Ry)] Nb 7.07 10 # Qc[sqrt(Ry)] Nb [Configs] 4 # number of valence configurations # 400 0.00 -1.4 # test configuration 410 0.00 -0.4 # test configuration 320 10.00 -0.4 # test configuration # 400 1.00 -1.4 # test configuration 410 0.00 -0.4 # test configuration 320 10.00 -0.4 # test configuration # 400 2.00 - 410 0.00 - 320 10.00 - # 400 2.00 - 410 1.00 - 320 10.00 - [xc] gga [KBdesign] 0 # local orbital [0..lmax] 1 # number of boxes au 0.01 1.62 0.47 ############################################################