Paw atomic data for element Li - Generated by AtomPAW (N. Holzwarth) + AtomPAW2Abinit v3.2.0 3.000 3.000 20080728 : zatom,zion,pspdat 7 7 1 0 1277 0. : pspcod,pspxc,lmax,lloc,mmax,r2well paw4 1320 : pspfmt,creatorID 4 8 : basis_size,lmn_size 0 0 1 1 : orbitals 3 : number_of_meshes 1 2 1277 1.7850588108E-03 5.3551764324E-03 : mesh 1, type,size,rad_step[,log_step] 2 2 1272 1.7850588108E-03 5.3551764324E-03 : mesh 2, type,size,rad_step[,log_step] 3 2 1612 1.7850588108E-03 5.3551764324E-03 : mesh 3, type,size,rad_step[,log_step] 1.6112625727 : r_cut(PAW) 2 0. : shape_type,rshape ===== PHI 1 ===== [phi(r)=PHI(r)/r*Ylm(th,ph)] 1 : radial mesh index 0.0000000000000000E+00 8.7759741485446581E-05 1.7598562707405512E-04 2.6468010294796688E-04 3.5384563008693406E-04 4.4348468209517945E-04 5.3359974526288640E-04 6.2419331862795702E-04 7.1526791403803602E-04 8.0682605621280098E-04 8.9887028280651721E-04 9.9140314447085918E-04 1.0844272049180001E-03 1.1779450409839683E-03 1.2719592426922717E-03 1.3664724133177918E-03 1.4614871694509483E-03 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2.4503981463429531E-01 2.4776709220910095E-01 2.5049492645916177E-01 2.5322294231910031E-01 2.5595077036127073E-01 2.5867804727313831E-01 2.6140441631507255E-01 2.6412952775405252E-01 2.6685303926835235E-01 2.6957461631783480E-01 2.7229393247399797E-01 2.7501066970340976E-01 2.7772451859760672E-01 2.8043517854196909E-01 2.8314235781542357E-01 2.8584577361218649E-01 2.8854515197602465E-01 2.9124022763675356E-01 2.9393074373788214E-01 2.9661645144342946E-01 2.9929710941103133E-01 3.0197248311744390E-01 3.0464234402152424E-01 3.0730646854861632E-01 3.0996463687910342E-01 3.1261663152259977E-01 3.1526223565790640E-01 3.1790123121741432E-01 3.2053339887464627E-01 3.2315851803236889E-01 3.2577636681136302E-01 ===== TPHI 3 ===== [tphi(r)=TPHI(r)/r*Ylm(th,ph)] 1 : radial mesh index 0.0000000000000000E+00 2.1728247804805317E-11 8.7380300547908132E-11 1.9766372032241127E-10 3.5329494782970767E-10 5.5499940474641546E-10 8.0351159722979006E-10 1.0995752205743136E-09 1.4439432650316846E-09 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2.4484949131722844E-01 2.4612288648504588E-01 2.4739893743572383E-01 2.4867763892923106E-01 2.4995898251745954E-01 2.5124295642498945E-01 2.5252954545445216E-01 2.5381873092086354E-01 2.5511049061974422E-01 2.5640479883432638E-01 2.5770162638766492E-01 2.5900094074603031E-01 2.6030270618057400E-01 2.6160688399489912E-01 2.6291343282688567E-01 2.6422230903387045E-01 2.6553346717110615E-01 2.6684686057429652E-01 2.6816244133117795E-01 2.6948016025340454E-01 2.7079996684879348E-01 ===== TPHI 4 ===== [tphi(r)=TPHI(r)/r*Ylm(th,ph)] 1 : radial mesh index 0.0000000000000000E+00 1.9866429007555917E-10 7.9892983226174177E-10 1.8072659617485660E-09 3.2302231919445899E-09 5.0744341504268061E-09 7.3466145252996258E-09 1.0053564022079049E-08 1.3202167331213793E-08 1.6799395106363903E-08 2.0852304953549651E-08 2.5368042431294750E-08 3.0353842061879308E-08 3.5817028353827491E-08 4.1765016835750742E-08 4.8205315101671170E-08 5.5145523867952020E-08 6.2593338041958987E-08 7.0556547802582589E-08 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