H - PAW data extracted from US-psp (D.Vanderbilt) - generated by USpp2Abinit v2.4.0 1.000 1.000 20130723 : zatom,zion,pspdat 7 2 0 0 354 0. : pspcod,pspxc,lmax,lloc,mmax,r2well paw4 2240 : pspfmt,creatorID 2 2 : basis_size,lmn_size 0 0 : orbitals 4 : number_of_meshes 1 2 354 2.4787521766663585E-03 1.6949152542372881E-02 : mesh 1, type,size,rad_step[,log_step] 2 2 350 2.4787521766663585E-03 1.6949152542372881E-02 : mesh 2, type,size,rad_step[,log_step] 3 2 490 2.4787521766663585E-03 1.6949152542372881E-02 : mesh 3, type,size,rad_step[,log_step] 4 2 507 2.4787521766663585E-03 1.6949152542372881E-02 : mesh 4, type,size,rad_step[,log_step] 0.9008263421 : 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 7.8205181295745724E-05 1.5774698951059697E-04 2.3864808180145940E-04 3.2093149127305164E-04 4.0462063343842819E-04 4.8973931236156976E-04 5.7631172689724501E-04 6.6436247702981034E-04 7.5391657031264063E-04 8.4499942840990350E-04 9.3763689374242311E-04 1.0318552362393869E-03 1.1276811601976877E-03 1.2251418112506985E-03 1.3242647834482992E-03 1.4250781264500000E-03 1.5276103528330072E-03 1.6318904455171006E-03 1.7379478653081924E-03 1.8458125585624635E-03 1.9555149649729507E-03 2.0670860254805015E-03 2.1805571903109671E-03 2.2959604271405505E-03 2.4133282293911811E-03 2.5326936246578163E-03 2.6540901832695233E-03 2.7775520269862227E-03 2.9031138378329173E-03 3.0308108670732419E-03 3.1606789443241372E-03 3.2927544868134153E-03 3.4270745087819727E-03 3.5636766310323574E-03 3.7025990906253848E-03 3.8438807507264268E-03 3.9875611106029848E-03 4.1336803157751116E-03 4.2822791683201659E-03 4.4333991373333940E-03 4.5870823695457110E-03 4.7433717001000783E-03 4.9023106634877205E-03 5.0639435046454778E-03 5.2283151902154257E-03 5.3954714199679083E-03 5.5654586383890271E-03 5.7383240464335787E-03 5.9141156134443745E-03 6.0928820892387761E-03 6.2746730163632863E-03 6.4595387425168951E-03 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1.0456912798757696E+00 1.0397877962646886E+00 1.0332242744115754E+00 1.0259822490987940E+00 1.0180432099235928E+00 1.0093886305078570E+00 1.0000000000000000E+00 9.8985885697309384E-01 9.7894682586477866E-01 9.6724565606766189E-01 9.5473726382899293E-01 9.4140377707230649E-01 ===== TPHI 1 ===== [tphi(r)=TPHI(r)/r*Ylm(th,ph)] 1 : radial mesh index 0.0000000000000000E+00 5.2249561932962639E-05 1.0539225640345138E-04 1.5944334939729641E-04 2.1441836777725561E-04 2.7033310373750599E-04 3.2720361933399889E-04 3.8504625109194959E-04 4.4387761469177043E-04 5.0371460973475915E-04 5.6457442458990466E-04 6.2647454132315874E-04 6.8943274071057179E-04 7.5346710733670741E-04 8.1859603477975860E-04 8.8483823088483533E-04 9.5221272312689367E-04 1.0207388640648249E-03 1.0904363368882174E-03 1.1613251610583617E-03 1.2334256980450643E-03 1.3067586571608840E-03 1.3813451014944116E-03 1.4572064539442589E-03 1.5343645033554303E-03 1.6128414107597891E-03 1.6926597157223514E-03 1.7738423427951767E-03 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6.0870315103295414E-01 6.1396046266487658E-01 6.1920863967848572E-01 6.2444904046331329E-01 6.2967801546916180E-01 6.3488556174381738E-01 6.4005408373855399E-01 6.4515742555057243E-01 6.5016038840721235E-01 6.5501899440505484E-01 6.5968179384805536E-01 6.6409252310143840E-01 6.6819437723078889E-01 6.7193602731730551E-01 6.7527922637617077E-01 6.7820732125614680E-01 6.8073309038279695E-01 6.8290287003448435E-01 6.8479164470862064E-01 6.8648027630748676E-01 6.8800940462915783E-01 6.8937938377123376E-01 6.9058685896839478E-01 6.9162853802183832E-01 6.9250119709274716E-01 ===== TPHI 2 ===== [tphi(r)=TPHI(r)/r*Ylm(th,ph)] 1 : radial mesh index 0.0000000000000000E+00 9.8815074716947834E-05 1.9931925335066401E-04 3.0154140674571220E-04 4.0551089908098987E-04 5.1125759629128988E-04 6.1881187463216274E-04 7.2820462939046941E-04 8.3946728374309043E-04 9.5263179776626256E-04 1.0677306775981035E-03 1.1847969847568680E-03 1.3038643456175570E-03 1.4249669610495550E-03 1.5481396162179575E-03 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