OPIUM generated Ba potential 56.00000 10.00000 050518 zatom,zion,pspdat 6 2 3 3 1148 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 1148 1.013084867359809e+00 1 2.613789792873552e-05 6.101615489309615e-07 1.088684909825694e+02 2 2.647990885619725e-05 6.181454322943369e-07 1.088684909104413e+02 3 2.682639495128043e-05 6.262337837295427e-07 1.088684908364129e+02 4 2.717741477095979e-05 6.344279701881183e-07 1.088684907604341e+02 5 2.753302763842031e-05 6.427293765080099e-07 1.088684906824538e+02 6 2.789329365308300e-05 6.511394056476119e-07 1.088684906024202e+02 7 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-1.296015366692997e-01 1148 7.816920180081405e+01 0.000000000000000e+00 -1.279276207205158e-01 ############################################################ # Opium Parameter File # ############################################################ [Atom] Ba # chem symbol 13 # 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 10.00 -1.4 # reference configuration 400 2.00 -0.4 # reference configuration 410 6.00 -0.1 # reference configuration 420 10.00 -1.4 # reference configuration 500 2.00 -0.1 # reference configuration 510 6.00 -0.1 # reference configuration 520 0.00 -1.4 # reference configuration 600 0.00 -1.0 [Pseudo] 4 1.85 1.78 1.83 1.81 opt [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 [Configs] 3 # number of valence configurations # 500 2.00 -1.4 # test configuration 510 6.00 -0.4 # test configuration 520 0.00 -0.4 # test configuration 600 0.00 -0.4 # 500 2.00 -1.4 # test configuration 510 6.00 -0.4 # test configuration 520 0.00 -0.4 # test configuration 600 1.00 -0.4 # 500 2.00 -1.4 # test configuration 510 6.00 -0.4 # test configuration 520 0.00 -0.4 # test configuration 600 2.00 -0.4 [XC] lda [Relativity] srl # nrl / srl / frl [KBdesign] s # local orbital 1 # number of aug. operators au 0.1 1.68 1.95 # unit(gp or au) left right height(Ry) ############################################################