OPIUM generated Ti potential 22.00000 12.00000 090731 zatom,zion,pspdat 6 23 3 3 1156 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 1156 1.013084867359809e+00 1 3.568829277518041e-05 5.412379241612302e-05 -1.244207207677045e+01 2 3.615526935244168e-05 5.483199506102662e-05 -1.244207207618968e+01 3 3.662835625627655e-05 5.554946444360780e-05 -1.244207207559362e+01 4 3.710763343949776e-05 5.627632181790007e-05 -1.244207207498185e+01 5 3.759318190109001e-05 5.701269002453002e-05 -1.244207207435397e+01 6 3.808508369989896e-05 5.775869351147745e-05 -1.244207207370955e+01 7 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############################################################ # Opium Parameter File # ############################################################ #----------------------------------------------------------- #Command line : ../../opium ti ti.rpt all fhi #Opium version : 3.5 #Compile Host : ringo.imr.edu #Compile OS : Darwin 9.7.0 i386 #Compile Date : Fri Jul 31 16:19:07 JST 2009 #----------------------------------------------------------- #Execution Host : ringo.imr.edu #Execution Date : Fri Jul 31 16:44:54 2009 #----------------------------------------------------------- ############################################################ [Atom] Ti # element 8 # 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 1.00 -6.0 400 0.00 -6.0 410 0.00 -6.0 [Pseudo] 5 1.48 1.62 1.70 1.48 1.62 opt [XC] wcgga [Optinfo] 7.070 10 # rc[a.u.] Qc[sqrt(Ry)] Nb 7.070 10 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 410 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 410 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 410 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 2.00 -0.4 # test configuration 410 0.00 -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 410 0.00 -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 410 0.00 -0.4 # test configuration [KBdesign] s # local orbital 3 # number of aug. operators au 0.01 1.100 4.50 # unit(gp or au) left right height(Ry) au 0.20 1.150 5.85 au 0.60 1.225 0.40 ############################################################