Paw atomic data for element Be - Generated by AtomPAW (N. Holzwarth) + AtomPAW2Abinit v3.2.0 4.000 4.000 20080729 : zatom,zion,pspdat 7 7 1 0 1256 0. : pspcod,pspxc,lmax,lloc,mmax,r2well paw4 1320 : pspfmt,creatorID 3 5 : basis_size,lmn_size 0 0 1 : orbitals 3 : number_of_meshes 1 2 1256 1.3717169794E-03 5.4868679176E-03 : mesh 1, type,size,rad_step[,log_step] 2 2 1251 1.3717169794E-03 5.4868679176E-03 : mesh 2, type,size,rad_step[,log_step] 3 2 1622 1.3717169794E-03 5.4868679176E-03 : mesh 3, type,size,rad_step[,log_step] 1.3045287852 : 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 1.0940767004927666E-04 2.1941063825673321E-04 3.3001210373767369E-04 4.4121528541887729E-04 5.5302341912661312E-04 6.6543975767074958E-04 7.7846757092923827E-04 8.9211014593296861E-04 1.0063707869509895E-03 1.1212528155761015E-03 1.2367595708108223E-03 1.3528944091537188E-03 1.4696607046861153E-03 1.5870618491591738E-03 1.7051012520813468E-03 1.8237823408062098E-03 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4.0251131871766671E-01 4.0416008456753516E-01 4.0580569718257387E-01 4.0744801615346465E-01 4.0908689951395483E-01 4.1072220374986651E-01 4.1235378380927795E-01 4.1398149311386884E-01 4.1560518357140946E-01 4.1722470558938085E-01 4.1883990808970661E-01 4.2045063852457604E-01 4.2205674289333944E-01 4.2365806576045578E-01 4.2525445027446451E-01 4.2684573818796556E-01 4.2843176987857939E-01 4.3001238437086425E-01 4.3158741935916561E-01 4.3315671123137250E-01 4.3472009509355830E-01 4.3627740479547567E-01 4.3782847295688632E-01 4.3937313099469549E-01 4.4091120915086857E-01 4.4244253652110488E-01 4.4396694108424223E-01 ===== TPHI 1 ===== [tphi(r)=TPHI(r)/r*Ylm(th,ph)] 1 : radial mesh index 0.0000000000000000E+00 1.3538971314725713E-05 2.7152433343615447E-05 4.0840795923889976E-05 5.4604471147483421E-05 6.8443873373449552E-05 8.2359419240425269E-05 9.6351527679174376E-05 1.1042061992519023E-04 1.2456711953137589E-04 1.3879145238078581E-04 1.5309404669944566E-04 1.6747533306923657E-04 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4.7146734167170135E-01 4.7465138205472424E-01 4.7781469426459927E-01 4.8095683197248151E-01 4.8407736165887605E-01 4.8717586136967728E-01 4.9025191918262512E-01 4.9330513135537690E-01 4.9633510012420873E-01 4.9934143112004925E-01 5.0232373036608113E-01 5.0528160436752423E-01 5.0821466020276052E-01 5.1112250561574668E-01 ===== TPHI 3 ===== [tphi(r)=TPHI(r)/r*Ylm(th,ph)] 1 : radial mesh index 0.0000000000000000E+00 3.9874040529059259E-11 1.6037490878437138E-10 3.6283343858408196E-10 6.4859757571504270E-10 1.0190325801024869E-09 1.4755212302836814E-09 2.0194640302118678E-09 2.6522794184160630E-09 3.3754039795436826E-09 4.1902926583120564E-09 5.0984189758965525E-09 6.1012752487819306E-09 7.2003728101049563E-09 8.3972422335160433E-09 9.6934335595880932E-09 1.1090516524801151E-08 1.2590080793131744E-08 1.4193736190275709E-08 1.5903112940534948E-08 1.7719861906396432E-08 1.9645654830835144E-08 2.1682184582370357E-08 2.3831165402906888E-08 2.6094333158391441E-08 2.8473445592316808E-08 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