OPIUM generated Ti potential 22.00000 12.00000 050621 zatom,zion,pspdat 6 11 3 3 1124 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 - 12.000000000 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 1124 1.013084867359809e+00 1 3.568829277518041e-05 5.504711318760965e-05 -1.232382888700949e+01 2 3.615526935244168e-05 5.576739736240043e-05 -1.232382889454599e+01 3 3.662835625627655e-05 5.649710636008729e-05 -1.232382890200280e+01 4 3.710763343949776e-05 5.723636350322805e-05 -1.232382891501237e+01 5 3.759318190109001e-05 5.798529372803982e-05 -1.232382892835335e+01 6 3.808508369989896e-05 5.874402360551352e-05 -1.232382894204108e+01 7 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-2.018146668079856e-01 1104 6.023852775717423e+01 0.000000000000000e+00 -1.992080558205680e-01 1105 6.102674090282703e+01 0.000000000000000e+00 -1.966351114687186e-01 1106 6.182526771294206e+01 0.000000000000000e+00 -1.940953989187176e-01 1107 6.263424314045060e+01 0.000000000000000e+00 -1.915884889531000e-01 1108 6.345380390412543e+01 0.000000000000000e+00 -1.891139578981147e-01 1109 6.428408851168624e+01 0.000000000000000e+00 -1.866713875521236e-01 1110 6.512523728320788e+01 0.000000000000000e+00 -1.842603651149248e-01 1111 6.597739237483475e+01 0.000000000000000e+00 -1.818804831179880e-01 1112 6.684069780280554e+01 0.000000000000000e+00 -1.795313393555912e-01 1113 6.771529946779233e+01 0.000000000000000e+00 -1.772125368168475e-01 1114 6.860134517955814e+01 0.000000000000000e+00 -1.749236836186088e-01 1115 6.949898468193713e+01 0.000000000000000e+00 -1.726643929392369e-01 1116 7.040836967814168e+01 0.000000000000000e+00 -1.704342829532297e-01 1117 7.132965385640057e+01 0.000000000000000e+00 -1.682329767666917e-01 1118 7.226299291593266e+01 0.000000000000000e+00 -1.660601023536381e-01 1119 7.320854459326046e+01 0.000000000000000e+00 -1.639152924931213e-01 1120 7.416646868886795e+01 0.000000000000000e+00 -1.617981847071700e-01 1121 7.513692709420721e+01 0.000000000000000e+00 -1.597084211995297e-01 1122 7.612008381905855e+01 0.000000000000000e+00 -1.576456487951935e-01 1123 7.711610501924848e+01 0.000000000000000e+00 -1.556095188807157e-01 1124 7.812515902473059e+01 0.000000000000000e+00 -1.535996873452941e-01 ############################################################ # Opium Parameter File # ############################################################ [Atom] Ti # 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 1.48 1.72 1.84 1.75 opt [XC] gga [Optinfo] 7.070 10 # rc[a.u.] Qc[sqrt(Ry)] Nb 7.070 10 7.070 10 7.070 10 [Configs] 6 # 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 1.00 -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 1.00 -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 1.00 -0.4 # test configuration 400 2.00 -0.4 # test configuration # 300 2.00 -1.4 # test configuration 310 6.00 -0.4 # test configuration 320 1.50 -0.4 # test configuration 400 1.50 -0.4 # test configuration # 300 2.00 -1.4 # test configuration 310 6.00 -0.4 # test configuration 320 2.00 -0.4 # test configuration 400 2.00 -0.4 # test configuration [KBdesign] s # local orbital 1 # number of aug. operators au 0.01 1.41 2.65 # unit(gp or au) left right height(Ry) ############################################################