OPIUM generated Sc potential 21.00000 11.00000 050621 zatom,zion,pspdat 6 11 3 3 1123 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 - 11.000000000 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 1123 1.013084867359809e+00 1 3.624601243342975e-05 4.258897596047492e-05 -8.719706830452035e+00 2 3.672028669844316e-05 4.314624706302428e-05 -8.719706855500347e+00 3 3.720076677930645e-05 4.371080998407837e-05 -8.719706880329863e+00 4 3.768753387829688e-05 4.428276013611691e-05 -8.719706922728729e+00 5 3.818067026021271e-05 4.486219418007931e-05 -8.719706966189355e+00 6 3.868025926627620e-05 4.544921004170064e-05 -8.719707010847657e+00 7 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-1.751831041463681e-01 1107 6.361306128955780e+01 0.000000000000000e+00 -1.729204628264867e-01 1108 6.444542975888307e+01 0.000000000000000e+00 -1.706870454763904e-01 1109 6.528868965922393e+01 0.000000000000000e+00 -1.684824746432314e-01 1110 6.614298350351062e+01 0.000000000000000e+00 -1.663063777492916e-01 1111 6.700845566943610e+01 0.000000000000000e+00 -1.641583870290167e-01 1112 6.788525242385631e+01 0.000000000000000e+00 -1.620381394668626e-01 1113 6.877352194750964e+01 0.000000000000000e+00 -1.599452767359448e-01 1114 6.967341436005971e+01 0.000000000000000e+00 -1.578794451374806e-01 1115 7.058508174546611e+01 0.000000000000000e+00 -1.558402955410130e-01 1116 7.150867817768682e+01 0.000000000000000e+00 -1.538274833254068e-01 1117 7.244435974671713e+01 0.000000000000000e+00 -1.518406683206069e-01 1118 7.339228458496920e+01 0.000000000000000e+00 -1.498795147501487e-01 1119 7.435261289399688e+01 0.000000000000000e+00 -1.479436911744109e-01 1120 7.532550697157006e+01 0.000000000000000e+00 -1.460328704346020e-01 1121 7.631113123910342e+01 0.000000000000000e+00 -1.441467295974689e-01 1122 7.730965226944407e+01 0.000000000000000e+00 -1.422849499007209e-01 1123 7.832123881502271e+01 0.000000000000000e+00 -1.404472166991580e-01 ############################################################ # Opium Parameter File # ############################################################ [Atom] Sc # 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 1.88 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] 4 # 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 [KBdesign] s # local orbital 1 # number of aug. operators au 0.01 1.39 2.35 # unit(gp or au) left right height(Ry) ############################################################