Li - PAW data extracted from US-psp (D.Vanderbilt) - generated by USpp2Abinit v2.4.0 3.000 3.000 20130723 : zatom,zion,pspdat 7 2 1 0 512 0. : pspcod,pspxc,lmax,lloc,mmax,r2well paw4 2240 : pspfmt,creatorID 5 9 : basis_size,lmn_size 0 0 0 1 1 : orbitals 4 : number_of_meshes 1 2 512 3.0396065518483877E-04 1.6666666666666666E-02 : mesh 1, type,size,rad_step[,log_step] 2 2 509 3.0396065518483877E-04 1.6666666666666666E-02 : mesh 2, type,size,rad_step[,log_step] 3 2 625 3.0396065518483877E-04 1.6666666666666666E-02 : mesh 3, type,size,rad_step[,log_step] 4 2 657 3.0396065518483877E-04 1.6666666666666666E-02 : mesh 4, type,size,rad_step[,log_step] 1.3972465160 : r_cut(PAW) 3 0. : shape_type,rshape ===== PHI 1 ===== [phi(r)=PHI(r)/r*Ylm(th,ph)] 1 : radial mesh index 0.0000000000000000E+00 4.6766759935675584E-05 9.4319458068652402E-05 1.4267126179487398E-04 1.9183555740727958E-04 2.4182595378735791E-04 2.9265628606561908E-04 3.4434061934208744E-04 3.9689325246782594E-04 4.5032872188851696E-04 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1.0329758081782370E+00 1.0408127277171608E+00 1.0480127212205157E+00 1.0545326725181705E+00 1.0603281918643195E+00 1.0653536487115798E+00 1.0695622123108113E+00 1.0729059006419630E+00 1.0753356384938608E+00 1.0768013252364019E+00 1.0772519132064720E+00 1.0766354972959449E+00 1.0748994167740686E+00 1.0719903699872912E+00 1.0678545430890405E+00 1.0624377535107243E+00 1.0556856094579334E+00 1.0475436862288046E+00 1.0379577207827313E+00 1.0268738254621443E+00 1.0142387224514717E+00 9.9999999999999989E-01 9.8410639215275564E-01 9.6650808314699876E-01 9.4715703836221277E-01 9.2600736309090603E-01 9.0301569110530233E-01 ===== TPHI 1 ===== [tphi(r)=TPHI(r)/r*Ylm(th,ph)] 1 : radial mesh index 0.0000000000000000E+00 8.1188907800083250E-06 1.6374230319432464E-05 2.4768311819689414E-05 3.3303467022370310E-05 4.1982066856951282E-05 5.0806522099389114E-05 5.9779284041785506E-05 6.8902845173304889E-05 7.8179739872535876E-05 8.7612545111487932E-05 9.7203881171419086E-05 1.0695641237069305E-04 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2.0287912490545781E-01 2.0723564896558100E-01 2.1163015811830721E-01 2.1606107488526957E-01 2.2052657795876690E-01 2.2502451967279699E-01 2.2955233983275886E-01 2.3410698467209121E-01 2.3868484375644741E-01 2.4328172232583456E-01 2.4789287147934097E-01 2.5251310300161689E-01 2.5713701811976364E-01 2.6175937771809565E-01 2.6637563172499062E-01 2.7098260154857068E-01 2.7557926240800790E-01 2.8016748836191196E-01 2.8475248123484981E-01 2.8934237533080753E-01 2.9394614907726069E-01 2.9856879995854452E-01 3.0320955163839119E-01 3.0786659133058863E-01 3.1253801992382779E-01 3.1722184455597580E-01 ===== TPHI 5 ===== [tphi(r)=TPHI(r)/r*Ylm(th,ph)] 1 : radial mesh index 0.0000000000000000E+00 5.2870554140786803E-11 2.1505138998520172E-10 4.9205457876491068E-10 8.8960939277746370E-10 1.4136701778252594E-09 2.0704245010690596E-09 2.8663015837754284E-09 3.8079810287611053E-09 4.9024018526721686E-09 6.1567718335818564E-09 7.5785771847488827E-09 9.1755925657480818E-09 1.0955891442568110E-08 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