PMTbulk 格子長 結果

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Contents

bulk

  • 注意事項

以下は、core spillout によりvalence基底数が足りないため計算が破綻しているものもどう破綻するのか見せるために載せてあります。

  • 目的

othogonalityがもっとも破綻しやすいclosed packedな構造で最適なR,EH,channelを見積る。

  • PBE(希ガスはVWN)で実行。

R and spillout


Ac.lat
05
Ac R= 1.774000 0.000002(Ac,4f) 0.000332(Ac,5s) 0.002260(Ac,5p) 0.021535(Ac,5d) 0.336845(Ac,6s) 
06
Ac R= 2.129000 0.000018(Ac,5s) 0.000216(Ac,5p) 0.004442(Ac,5d) 0.146222(Ac,6s) 
07
Ac R= 2.483000 0.000001(Ac,5s) 0.000019(Ac,5p) 0.000872(Ac,5d) 0.056592(Ac,6s) 
08
Ac R= 2.838000 0.000002(Ac,5p) 0.000165(Ac,5d) 0.020326(Ac,6s) 
09
Ac R= 3.000000 0.000001(Ac,5p) 0.000077(Ac,5d) 0.012533(Ac,6s) 
10
Ac R= 3.000000 0.000001(Ac,5p) 0.000077(Ac,5d) 0.012533(Ac,6s) 

Ag.lat
07
Ag R= 1.913000 0.006640(Ag,4s) 0.020403(Ag,4p) 
08
Ag R= 2.186000 0.001740(Ag,4s) 0.007102(Ag,4p) 
09
Ag R= 2.459000 0.000445(Ag,4s) 0.002424(Ag,4p) 
10
Ag R= 2.733000 0.000111(Ag,4s) 0.000814(Ag,4p) 

Ag.lo.lat
05
Ag R= 1.366000 
06
Ag R= 1.640000 
07
Ag R= 1.913000 
08
Ag R= 2.186000 
09
Ag R= 2.459000 
10
Ag R= 2.733000 

Am.lat
05
Am R= 1.635000 0.000131(Am,5s) 0.001115(Am,5p) 0.010991(Am,5d) 0.262009(Am,6s) 
06
Am R= 1.961000 0.000006(Am,5s) 0.000088(Am,5p) 0.001886(Am,5d) 0.103646(Am,6s) 
07
Am R= 2.288000 0.000007(Am,5p) 0.000308(Am,5d) 0.036864(Am,6s) 
08
Am R= 2.615000 0.000049(Am,5d) 0.012323(Am,6s) 
09
Am R= 2.942000 0.000008(Am,5d) 0.003963(Am,6s) 
10
Am R= 3.000000 0.000006(Am,5d) 0.003231(Am,6s) 

Ar.lat
05
Ar R= 1.653000 0.000021(Ar,2s) 0.000043(Ar,2p) 0.282460(Ar,3s) 
06
Ar R= 1.983000 0.000001(Ar,2s) 0.000003(Ar,2p) 0.142743(Ar,3s) 
07
Ar R= 2.314000 0.068055(Ar,3s) 
08
Ar R= 2.645000 0.031289(Ar,3s) 
09
Ar R= 2.975000 0.014065(Ar,3s) 
10
Ar R= 3.000000 0.013228(Ar,3s) 

Ar.lo.lat
05
Ar R= 1.653000 0.000021(Ar,2s) 0.000043(Ar,2p) 
06
Ar R= 1.983000 0.000001(Ar,2s) 0.000003(Ar,2p) 
07
Ar R= 2.314000 
08
Ar R= 2.645000 
09
Ar R= 2.975000 
10
Ar R= 3.000000 

As.lat
05
As R= 1.189000 0.015769(As,3s) 0.027411(As,3p) 0.084462(As,3d) 
06
As R= 1.427000 0.003209(As,3s) 0.007156(As,3p) 0.038222(As,3d) 
07
As R= 1.665000 0.000620(As,3s) 0.001793(As,3p) 0.017076(As,3d) 
08
As R= 1.903000 0.000116(As,3s) 0.000437(As,3p) 0.007564(As,3d) 
09
As R= 2.141000 0.000021(As,3s) 0.000105(As,3p) 0.003331(As,3d) 
10
As R= 2.379000 0.000004(As,3s) 0.000025(As,3p) 0.001461(As,3d) 

Au.lat
07
Au R= 1.908000 0.000001(Au,4d) 0.000267(Au,4f) 0.005772(Au,5s) 0.027826(Au,5p) 
08
Au R= 2.181000 0.000063(Au,4f) 0.001382(Au,5s) 0.009703(Au,5p) 
09
Au R= 2.453000 0.000015(Au,4f) 0.000323(Au,5s) 0.003314(Au,5p) 
10
Au R= 2.726000 0.000004(Au,4f) 0.000074(Au,5s) 0.001109(Au,5p) 

BN.lat
05
B  R= 0.746000 0.039034(B,1s) 
N  R= 0.733000 0.005091(N,1s) 
06
B  R= 0.896000 0.014987(B,1s) 
N  R= 0.880000 0.001197(N,1s) 
07
B  R= 1.045000 0.005644(B,1s) 
N  R= 1.026000 0.000276(N,1s) 
08
B  R= 1.194000 0.002084(B,1s) 
N  R= 1.173000 0.000062(N,1s) 
09
B  R= 1.343000 0.000758(B,1s) 
N  R= 1.320000 0.000014(N,1s) 
10
B  R= 1.493000 0.000271(B,1s) 
N  R= 1.466000 0.000003(N,1s) 
11
B  R= 1.642000 0.000096(B,1s) 
N  R= 1.613000 0.000001(N,1s) 

BN.lat0
05
B  R= 0.746000 0.039034(B,1s) 
N  R= 0.733000 0.005091(N,1s) 
06
B  R= 0.896000 0.014987(B,1s) 
N  R= 0.880000 0.001197(N,1s) 
07
B  R= 1.045000 0.005644(B,1s) 
N  R= 1.026000 0.000276(N,1s) 
08
B  R= 1.194000 0.002084(B,1s) 
N  R= 1.173000 0.000062(N,1s) 
09
B  R= 1.343000 0.000758(B,1s) 
N  R= 1.320000 0.000014(N,1s) 
10
B  R= 1.493000 0.000271(B,1s) 
N  R= 1.466000 0.000003(N,1s) 
11
B  R= 1.642000 0.000096(B,1s) 
N  R= 1.613000 0.000001(N,1s) 

Ba.lat
05
Ba R= 2.054000 0.000032(Ba,4s) 0.000151(Ba,4p) 0.001987(Ba,4d) 0.204381(Ba,5s) 
06
Ba R= 2.465000 0.000001(Ba,4s) 0.000009(Ba,4p) 0.000261(Ba,4d) 0.076862(Ba,5s) 
07
Ba R= 2.875000 0.000033(Ba,4d) 0.026455(Ba,5s) 
10
Ba R= 3.000000 0.000018(Ba,4d) 0.018886(Ba,5s) 

Be.lat
07
Be R= 1.210000 0.011251(Be,1s) 
08
Be R= 1.383000 0.004690(Be,1s) 
09
Be R= 1.555000 0.001939(Be,1s) 
10
Be R= 1.728000 0.000789(Be,1s) 

Bi.lat
05
Bi R= 1.415000 0.000003(Bi,4p) 0.000031(Bi,4d) 0.000801(Bi,4f) 0.027654(Bi,5s) 0.080906(Bi,5p) 
06
Bi R= 1.698000 0.000001(Bi,4d) 0.000112(Bi,4f) 0.005129(Bi,5s) 0.022475(Bi,5p) 
07
Bi R= 1.982000 0.000016(Bi,4f) 0.000875(Bi,5s) 0.005781(Bi,5p) 
08
Bi R= 2.265000 0.000002(Bi,4f) 0.000144(Bi,5s) 0.001432(Bi,5p) 
09
Bi R= 2.548000 0.000023(Bi,5s) 0.000345(Bi,5p) 
10
Bi R= 2.831000 0.000004(Bi,5s) 0.000082(Bi,5p) 

C-dia.lat
07
C  R= 1.020000 0.001433(C,1s) 
08
C  R= 1.165000 0.000423(C,1s) 
09
C  R= 1.311000 0.000122(C,1s) 
10
C  R= 1.457000 0.000035(C,1s) 

Ca.lat
07
Ca R= 2.610000 0.006112(Ca,3s) 
08
Ca R= 2.982000 0.001744(Ca,3s) 
09
Ca R= 3.000000 0.001640(Ca,3s) 
10
Ca R= 3.000000 0.001640(Ca,3s) 

CaO.lat
05
Ca R= 1.321000 0.000066(Ca,2s) 0.000101(Ca,2p) 0.309405(Ca,3s) 
O  R= 0.954000 0.000127(O,1s) 
06
Ca R= 1.585000 0.000004(Ca,2s) 0.000008(Ca,2p) 0.153555(Ca,3s) 
O  R= 1.145000 0.000013(O,1s) 
07
Ca R= 1.849000 0.000001(Ca,2p) 0.070761(Ca,3s) 
O  R= 1.335000 0.000001(O,1s) 
08
Ca R= 2.114000 0.030981(Ca,3s) 
O  R= 1.526000 
09
Ca R= 2.378000 0.013180(Ca,3s) 
O  R= 1.717000 
10
Ca R= 2.642000 0.005492(Ca,3s) 
O  R= 1.908000 
11
Ca R= 2.906000 0.002257(Ca,3s) 
O  R= 2.098000 

CaO.lsda.lat
05
Ca R= 1.321000 0.000068(Ca,2s) 0.000102(Ca,2p) 0.311982(Ca,3s) 
O  R= 0.954000 0.000133(O,1s) 
06
Ca R= 1.585000 0.000004(Ca,2s) 0.000008(Ca,2p) 0.156176(Ca,3s) 
O  R= 1.145000 0.000014(O,1s) 
07
Ca R= 1.849000 0.000001(Ca,2p) 0.072637(Ca,3s) 
O  R= 1.335000 0.000001(O,1s) 
08
Ca R= 2.114000 0.032091(Ca,3s) 
O  R= 1.526000 
09
Ca R= 2.378000 0.013765(Ca,3s) 
O  R= 1.717000 
10
Ca R= 2.642000 0.005771(Ca,3s) 
O  R= 1.908000 
11
Ca R= 2.906000 0.002380(Ca,3s) 
O  R= 2.098000 

Cd.lat
05
Cd R= 1.345000 
06
Cd R= 1.614000 
07
Cd R= 1.883000 
08
Cd R= 2.152000 
09
Cd R= 2.422000 
10
Cd R= 2.691000 

Ce.lat.eh1
05
Ce R= 1.724000 0.000180(Ce,4s) 0.000646(Ce,4p) 0.004735(Ce,4d) 0.308244(Ce,5s) 0.482901(Ce,5p) 
06
Ce R= 2.068000 0.000010(Ce,4s) 0.000051(Ce,4p) 0.000739(Ce,4d) 0.134005(Ce,5s) 0.270612(Ce,5p) 
07
Ce R= 2.413000 0.000004(Ce,4p) 0.000110(Ce,4d) 0.052333(Ce,5s) 0.138084(Ce,5p) 
08
Ce R= 2.758000 0.000016(Ce,4d) 0.019170(Ce,5s) 0.066590(Ce,5p) 
09
10
Ce R= 3.000000 0.000004(Ce,4d) 0.009245(Ce,5s) 0.039058(Ce,5p) 

Co.lat
05
Co R= 0.979000 0.000022(Co,2s) 0.000025(Co,2p) 0.214712(Co,3s) 0.269431(Co,3p) 
06
Co R= 1.174000 0.000001(Co,2s) 0.000001(Co,2p) 0.093689(Co,3s) 0.136997(Co,3p) 
07
Co R= 1.370000 0.038043(Co,3s) 0.065907(Co,3p) 
08
Co R= 1.566000 0.014799(Co,3s) 0.030692(Co,3p) 
09
Co R= 1.762000 0.005596(Co,3s) 0.013994(Co,3p) 
10
Co R= 1.957000 0.002086(Co,3s) 0.006316(Co,3p) 

Cr.lat
07
Cr R= 1.650000 0.031142(Cr,3s) 0.061145(Cr,3p) 
08
Cr R= 1.885000 0.011800(Cr,3s) 0.028429(Cr,3p) 
09
Cr R= 2.121000 0.004337(Cr,3s) 0.012921(Cr,3p) 
10
Cr R= 2.357000 0.001565(Cr,3s) 0.005796(Cr,3p) 

Cs.lat
04
Cs R= 1.979000 0.000101(Cs,4s) 0.000430(Cs,4p) 0.004834(Cs,4d) 0.306278(Cs,5s) 
05
Cs R= 2.473000 0.000002(Cs,4s) 0.000017(Cs,4p) 0.000520(Cs,4d) 0.111465(Cs,5s) 
06
Cs R= 2.968000 0.000001(Cs,4p) 0.000054(Cs,4d) 0.035607(Cs,5s) 
10
Cs R= 3.000000 0.000046(Cs,4d) 0.032981(Cs,5s) 

Cu.lat
07
A  R= 1.688000 0.004131(A,3s) 0.010954(A,3p) 
08
A  R= 1.930000 0.001107(A,3s) 0.003812(A,3p) 
09
A  R= 2.171000 0.000293(A,3s) 0.001316(A,3p) 
10
A  R= 2.412000 0.000076(A,3s) 0.000450(A,3p) 

Cu.lo.lat
07
A  R= 1.688000 
08
A  R= 1.930000 
09
A  R= 2.171000 
10
A  R= 2.412000 

Dy.lo.lat
05
Dy R= 1.360000 0.000375(Dy,4s) 0.001230(Dy,4p) 0.006501(Dy,4d) 0.390420(Dy,5s) 
06
Dy R= 1.632000 0.000023(Dy,4s) 0.000113(Dy,4p) 0.001105(Dy,4d) 0.190942(Dy,5s) 
07
Dy R= 1.904000 0.000001(Dy,4s) 0.000010(Dy,4p) 0.000181(Dy,4d) 0.084205(Dy,5s) 
08
Dy R= 2.176000 0.000001(Dy,4p) 0.000029(Dy,4d) 0.034793(Dy,5s) 
09
Dy R= 2.448000 0.000005(Dy,4d) 0.013783(Dy,5s) 
10
Dy R= 2.720000 0.000001(Dy,4d) 0.005310(Dy,5s) 

Er.lat
05
Er R= 1.346000 0.000244(Er,4s) 0.000863(Er,4p) 0.004903(Er,4d) 0.356865(Er,5s) 0.549251(Er,5p) 
06
Er R= 1.615000 0.000014(Er,4s) 0.000073(Er,4p) 0.000786(Er,4d) 0.168702(Er,5s) 0.334954(Er,5p) 
07
Er R= 1.884000 0.000001(Er,4s) 0.000006(Er,4p) 0.000122(Er,4d) 0.072203(Er,5s) 0.187586(Er,5p) 
08
Er R= 2.153000 0.000018(Er,4d) 0.029037(Er,5s) 0.099537(Er,5p) 
09
Er R= 2.423000 0.000003(Er,4d) 0.011177(Er,5s) 0.050883(Er,5p) 
10
Er R= 2.692000 0.004204(Er,5s) 0.025482(Er,5p) 

Er.lo.lat
05
Er R= 1.346000 0.000244(Er,4s) 0.000863(Er,4p) 0.004903(Er,4d) 0.356865(Er,5s) 
06
Er R= 1.615000 0.000014(Er,4s) 0.000073(Er,4p) 0.000786(Er,4d) 0.168702(Er,5s) 
07
Er R= 1.884000 0.000001(Er,4s) 0.000006(Er,4p) 0.000122(Er,4d) 0.072203(Er,5s) 
08
Er R= 2.153000 0.000018(Er,4d) 0.029037(Er,5s) 
09
Er R= 2.423000 0.000003(Er,4d) 0.011177(Er,5s) 
10
Er R= 2.692000 0.004204(Er,5s) 

Fe.bcc.lat.ferro.nk8
07
Fe R= 1.644000 0.014747(Fe,3s) 0.031445(Fe,3p) 
08
Fe R= 1.879000 0.004854(Fe,3s) 0.012896(Fe,3p) 
09
Fe R= 2.114000 0.001560(Fe,3s) 0.005199(Fe,3p) 
10
Fe R= 2.348000 0.000496(Fe,3s) 0.002079(Fe,3p) 

Fe.fcc.lat.para.nk8
07
Fe R= 1.644000 0.014511(Fe,3s) 0.030785(Fe,3p) 
08
Fe R= 1.879000 0.004747(Fe,3s) 0.012528(Fe,3p) 
09
Fe R= 2.114000 0.001516(Fe,3s) 0.005007(Fe,3p) 
10
Fe R= 2.348000 0.000478(Fe,3s) 0.001984(Fe,3p) 

GaN_Wurtz.lat
07
Ga R= 1.402000 
08
Ga R= 1.603000 
09
Ga R= 1.803000 
10
Ga R= 2.003000 

GaN_ZnSstruc.lat
07
Ga R= 1.419000 
08
Ga R= 1.621000 
09
Ga R= 1.824000 
10
Ga R= 2.027000 

Gd.5s5p.lat
05
Gd R= 1.391000 0.000493(Gd,4s) 0.001541(Gd,4p) 0.007873(Gd,4d) 
06
Gd R= 1.669000 0.000033(Gd,4s) 0.000149(Gd,4p) 0.001396(Gd,4d) 
07
Gd R= 1.947000 0.000002(Gd,4s) 0.000014(Gd,4p) 0.000238(Gd,4d) 
08
Gd R= 2.225000 0.000001(Gd,4p) 0.000039(Gd,4d) 
09
Gd R= 2.504000 0.000006(Gd,4d) 
10
Gd R= 2.782000 0.000001(Gd,4d) 

Gd.lat.eh1
05
Gd R= 1.391000 0.000493(Gd,4s) 0.001541(Gd,4p) 0.007871(Gd,4d) 0.411353(Gd,5s) 0.593685(Gd,5p) 
06
Gd R= 1.669000 0.000033(Gd,4s) 0.000149(Gd,4p) 0.001395(Gd,4d) 0.205197(Gd,5s) 0.373753(Gd,5p) 
07
Gd R= 1.947000 0.000002(Gd,4s) 0.000014(Gd,4p) 0.000238(Gd,4d) 0.092016(Gd,5s) 0.214727(Gd,5p) 
08
Gd R= 2.225000 0.000001(Gd,4p) 0.000040(Gd,4d) 0.038579(Gd,5s) 0.116345(Gd,5p) 
09
Gd R= 2.504000 0.000006(Gd,4d) 0.015434(Gd,5s) 0.060547(Gd,5p) 
10
Gd R= 2.782000 0.000001(Gd,4d) 0.006018(Gd,5s) 0.030800(Gd,5p) 

Gd.lo.lat
05
Gd R= 1.391000 0.000493(Gd,4s) 0.001541(Gd,4p) 0.007871(Gd,4d) 0.411353(Gd,5s) 
06
Gd R= 1.669000 0.000033(Gd,4s) 0.000149(Gd,4p) 0.001395(Gd,4d) 0.205197(Gd,5s) 
07
Gd R= 1.947000 0.000002(Gd,4s) 0.000014(Gd,4p) 0.000238(Gd,4d) 0.092016(Gd,5s) 
08
Gd R= 2.225000 0.000001(Gd,4p) 0.000040(Gd,4d) 0.038579(Gd,5s) 
09
Gd R= 2.504000 0.000006(Gd,4d) 0.015434(Gd,5s) 
10
Gd R= 2.782000 0.000001(Gd,4d) 0.006018(Gd,5s) 

Ge-dia.lat
07
Ge R= 1.620000 0.001450(Ge,3s) 0.003897(Ge,3p) 
08
Ge R= 1.852000 0.000315(Ge,3s) 0.001094(Ge,3p) 
09
Ge R= 2.083000 0.000067(Ge,3s) 0.000304(Ge,3p) 
10
Ge R= 2.315000 0.000014(Ge,3s) 0.000083(Ge,3p) 

He.lat
07
He R= 2.171000 
08
He R= 2.481000 
09
He R= 2.791000 
10
He R= 3.000000 

Hf.lat
05
Hf R= 1.215000 
06
Hf R= 1.459000 
07
Hf R= 1.702000 
08
Hf R= 1.945000 
09
Hf R= 2.188000 
10
Hf R= 2.431000 

Hg.lat
05
Hg R= 1.413000 
06
Hg R= 1.696000 0.000006(Hg,4d) 0.000510(Hg,4f) 0.012905(Hg,5s) 0.048984(Hg,5p) 
07
Hg R= 1.979000 
08
Hg R= 2.261000 0.000021(Hg,4f) 0.000595(Hg,5s) 0.004972(Hg,5p) 
09
Hg R= 2.544000 
10
Hg R= 2.826000 

Ho.lo.lat
05
Ho R= 1.353000 0.000302(Ho,4s) 0.001029(Ho,4p) 0.005637(Ho,4d) 0.373264(Ho,5s) 
06
Ho R= 1.623000 0.000018(Ho,4s) 0.000091(Ho,4p) 0.000933(Ho,4d) 0.179696(Ho,5s) 
07
Ho R= 1.894000 0.000001(Ho,4s) 0.000008(Ho,4p) 0.000148(Ho,4d) 0.077938(Ho,5s) 
08
Ho R= 2.164000 0.000001(Ho,4p) 0.000023(Ho,4d) 0.031819(Ho,5s) 
09
Ho R= 2.435000 0.000004(Ho,4d) 0.012425(Ho,5s) 
10
Ho R= 2.706000 0.000001(Ho,4d) 0.004721(Ho,5s) 

I.lat
05
I  R= 1.448000 0.009984(I,4s) 0.022610(I,4p) 0.086490(I,4d) 0.793006(I,5s) 
06
I  R= 1.738000 0.001493(I,4s) 0.004599(I,4p) 0.030978(I,4d) 0.602599(I,5s) 
07
I  R= 2.027000 0.000210(I,4s) 0.000887(I,4p) 0.010729(I,4d) 0.415937(I,5s) 
08
I  R= 2.317000 0.000028(I,4s) 0.000164(I,4p) 0.003620(I,4d) 0.267471(I,5s) 
09
I  R= 2.607000 0.000004(I,4s) 0.000030(I,4p) 0.001204(I,4d) 0.163705(I,5s) 
10
I  R= 2.896000 0.000005(I,4p) 0.000399(I,4d) 0.096884(I,5s) 

I.lo.lat
05
I  R= 1.448000 0.009984(I,4s) 0.022610(I,4p) 0.086490(I,4d) 
06
I  R= 1.738000 0.001493(I,4s) 0.004599(I,4p) 0.030978(I,4d) 
07
I  R= 2.027000 0.000210(I,4s) 0.000887(I,4p) 0.010729(I,4d) 
08
I  R= 2.317000 0.000028(I,4s) 0.000164(I,4p) 0.003620(I,4d) 
09
I  R= 2.607000 0.000004(I,4s) 0.000030(I,4p) 0.001204(I,4d) 
10
I  R= 2.896000 0.000005(I,4p) 0.000399(I,4d) 

In.lat
05
In R= 1.535000 0.000002(In,3d) 0.022024(In,4s) 0.049024(In,4p) 
06
In R= 1.842000 0.004332(In,4s) 0.013214(In,4p) 
07
In R= 2.150000 0.000799(In,4s) 0.003376(In,4p) 
08
In R= 2.457000 0.000143(In,4s) 0.000841(In,4p) 
09
In R= 2.764000 0.000025(In,4s) 0.000206(In,4p) 
10
In R= 3.000000 0.000007(In,4s) 0.000069(In,4p) 

Ir.lat
07
Ir R= 1.796000 0.000008(Ir,4d) 0.001256(Ir,4f) 0.016763(Ir,5s) 0.061034(Ir,5p) 
08
Ir R= 2.052000 0.000001(Ir,4d) 0.000379(Ir,4f) 0.004886(Ir,5s) 0.024699(Ir,5p) 
09
Ir R= 2.309000 0.000115(Ir,4f) 0.001369(Ir,5s) 0.009654(Ir,5p) 
10
Ir R= 2.566000 0.000035(Ir,4f) 0.000375(Ir,5s) 0.003695(Ir,5p) 

K.lat
05
K  R= 2.138000 0.054888(K,3s) 
06
K  R= 2.565000 0.016612(K,3s) 
07
K  R= 2.993000 0.004783(K,3s) 
08
K  R= 3.000000 0.004686(K,3s) 
09
K  R= 3.000000 0.004686(K,3s) 
10
K  R= 3.000000 0.004686(K,3s) 

Kr.lat
05
Kr R= 1.791000 0.000037(Kr,3s) 0.000131(Kr,3p) 0.001563(Kr,3d) 0.303291(Kr,4s) 
06
Kr R= 2.149000 0.000002(Kr,3s) 0.000009(Kr,3p) 0.000269(Kr,3d) 0.149642(Kr,4s) 
07
Kr R= 2.507000 0.000001(Kr,3p) 0.000046(Kr,3d) 0.069115(Kr,4s) 
08
Kr R= 2.865000 0.000008(Kr,3d) 0.030605(Kr,4s) 
10
Kr R= 3.000000 0.000004(Kr,3d) 0.022332(Kr,4s) 

Kr.lo.lat
05
Kr R= 1.791000 0.000037(Kr,3s) 0.000131(Kr,3p) 0.001563(Kr,3d) 
06
Kr R= 2.149000 0.000002(Kr,3s) 0.000009(Kr,3p) 0.000269(Kr,3d) 
07
Kr R= 2.507000 0.000001(Kr,3p) 0.000046(Kr,3d) 
08
Kr R= 2.865000 0.000008(Kr,3d) 
10
Kr R= 3.000000 0.000004(Kr,3d) 

La.Fm-3m.lat
05
La R= 1.772000 0.000179(La,4s) 0.000646(La,4p) 0.004925(La,4d) 0.306254(La,5s) 0.480282(La,5p) 
06
La R= 2.127000 0.000009(La,4s) 0.000050(La,4p) 0.000771(La,4d) 0.132029(La,5s) 0.267187(La,5p) 
07
La R= 2.481000 0.000004(La,4p) 0.000116(La,4d) 0.051346(La,5s) 0.135699(La,5p) 
08
La R= 2.836000 0.000017(La,4d) 0.018675(La,5s) 0.064985(La,5p) 
09
La R= 3.000000 0.000007(La,4d) 0.011534(La,5s) 0.045654(La,5p) 
10
La R= 3.000000 0.000007(La,4d) 0.011534(La,5s) 0.045654(La,5p) 

Li.lat
07
Li R= 2.038000 
08
Li R= 2.329000 
09
Li R= 2.620000 
10
Li R= 2.911000 

LiH.lat
05
H  R= 0.833000 
Li R= 1.096000 
06
H  R= 0.999000 
Li R= 1.315000 
07
H  R= 1.166000 
Li R= 1.534000 
08
H  R= 1.333000 
Li R= 1.754000 
09
H  R= 1.499000 
Li R= 1.973000 
10
H  R= 1.666000 
Li R= 2.192000 
11
H  R= 1.832000 
Li R= 2.411000 

LiH.lat0
05
H  R= 0.833000 
Li R= 1.096000 
06
H  R= 0.999000 
Li R= 1.315000 
07
H  R= 1.166000 
Li R= 1.534000 
08
H  R= 1.333000 
Li R= 1.754000 
09
H  R= 1.499000 
Li R= 1.973000 
10
H  R= 1.666000 
Li R= 2.192000 
11
H  R= 1.832000 
Li R= 2.411000 

Mg.lat
07
Mg R= 2.115000 0.001318(Mg,2s) 
08
Mg R= 2.417000 0.000336(Mg,2s) 
09
Mg R= 2.719000 0.000084(Mg,2s) 
10
Mg R= 3.000000 0.000023(Mg,2s) 

Mn.lat
05
Mn R= 1.234000 0.000002(Mn,2s) 0.000003(Mn,2p) 0.118007(Mn,3s) 0.169753(Mn,3p) 
06
Mn R= 1.481000 0.042462(Mn,3s) 0.074540(Mn,3p) 
07
Mn R= 1.728000 0.014379(Mn,3s) 0.031245(Mn,3p) 
08
Mn R= 1.975000 0.004690(Mn,3s) 0.012733(Mn,3p) 
09
Mn R= 2.222000 0.001493(Mn,3s) 0.005095(Mn,3p) 
10
Mn R= 2.469000 0.000467(Mn,3s) 0.002013(Mn,3p) 

MnO.lat
05
Mn R= 1.211000 0.000003(Mn,2s) 0.000005(Mn,2p) 0.129224(Mn,3s) 0.182655(Mn,3p) 
O  R= 0.919000 0.000192(O,1s) 
06
Mn R= 1.453000 0.047851(Mn,3s) 0.082057(Mn,3p) 
O  R= 1.102000 0.000022(O,1s) 
07
Mn R= 1.696000 0.016586(Mn,3s) 0.035037(Mn,3p) 
O  R= 1.286000 0.000002(O,1s) 
08
Mn R= 1.938000 0.005557(Mn,3s) 0.014585(Mn,3p) 
O  R= 1.470000 
09
Mn R= 2.180000 0.001816(Mn,3s) 0.005960(Mn,3p) 
O  R= 1.654000 
10
Mn R= 2.422000 0.000605(Mn,3s) 0.002520(Mn,3p) 
O  R= 1.837000 
11
Mn R= 2.664000 0.000185(Mn,3s) 0.000960(Mn,3p) 
O  R= 2.021000 

MnO.lsda.lat
05
Mn R= 1.211000 0.000003(Mn,2s) 0.000005(Mn,2p) 0.131258(Mn,3s) 0.184447(Mn,3p) 
O  R= 0.919000 0.000201(O,1s) 
06
Mn R= 1.453000 0.049004(Mn,3s) 0.083369(Mn,3p) 
O  R= 1.102000 0.000023(O,1s) 
07
Mn R= 1.696000 0.017114(Mn,3s) 0.035783(Mn,3p) 
O  R= 1.286000 0.000003(O,1s) 
08
Mn R= 1.938000 0.005771(Mn,3s) 0.014953(Mn,3p) 
O  R= 1.470000 
09
Mn R= 2.180000 0.001895(Mn,3s) 0.006124(Mn,3p) 
O  R= 1.654000 
10
Mn R= 2.422000 0.000611(Mn,3s) 0.002474(Mn,3p) 
O  R= 1.837000 
11
Mn R= 2.664000 0.000194(Mn,3s) 0.000989(Mn,3p) 
O  R= 2.021000 

Mo.lat
07
Mo R= 1.804000 0.000001(Mo,3p) 0.000018(Mo,3d) 0.050918(Mo,4s) 0.110692(Mo,4p) 
08
Mo R= 2.062000 0.000002(Mo,3d) 0.019404(Mo,4s) 0.052922(Mo,4p) 
09
Mo R= 2.320000 0.007131(Mo,4s) 0.024547(Mo,4p) 
10
Mo R= 2.578000 0.002557(Mo,4s) 0.011157(Mo,4p) 

N.lat
05
N  R= 0.518000 0.038881(N,1s) 
06
N  R= 0.622000 0.014774(N,1s) 
07
N  R= 0.725000 0.005503(N,1s) 
08
N  R= 0.829000 0.001986(N,1s) 
09
N  R= 0.933000 0.000705(N,1s) 
10
N  R= 1.036000 0.000250(N,1s) 

Na.lat
07
Na R= 2.466000 0.001166(Na,2s) 
08
Na R= 2.819000 0.000299(Na,2s) 
09
Na R= 3.000000 0.000148(Na,2s) 
10
Na R= 3.000000 0.000148(Na,2s) 

NaCl.lat
05
Na R= 1.350000 0.072791(Na,2s) 
Cl R= 1.360000 0.000666(Cl,2s) 0.001035(Cl,2p) 
06
Na R= 1.620000 0.027924(Na,2s) 
Cl R= 1.632000 0.000073(Cl,2s) 0.000148(Cl,2p) 
07
Na R= 1.890000 0.010355(Na,2s) 
Cl R= 1.904000 0.000008(Cl,2s) 0.000020(Cl,2p) 
08
Na R= 2.161000 0.003738(Na,2s) 
Cl R= 2.176000 0.000001(Cl,2s) 0.000003(Cl,2p) 
09
Na R= 2.431000 0.001334(Na,2s) 
Cl R= 2.448000 
10
Na R= 2.701000 0.000472(Na,2s) 
Cl R= 2.720000 
11
Na R= 2.971000 0.000166(Na,2s) 
Cl R= 2.992000 

Nb.lat.eh1
07
Nb R= 1.890000 0.000001(Nb,3p) 0.000020(Nb,3d) 0.051140(Nb,4s) 0.114231(Nb,4p) 
08
Nb R= 2.160000 0.000003(Nb,3d) 0.019612(Nb,4s) 0.055268(Nb,4p) 
09
Nb R= 2.430000 0.007255(Nb,4s) 0.025947(Nb,4p) 
10
Nb R= 2.700000 0.002620(Nb,4s) 0.011938(Nb,4p) 

Nd.lat
06
Nd R= 2.075000 0.000004(Nd,4s) 0.000021(Nd,4p) 0.000364(Nd,4d) 0.101781(Nd,5s) 0.224608(Nd,5p) 
07
Nd R= 2.421000 0.000001(Nd,4p) 0.000048(Nd,4d) 0.037199(Nd,5s) 0.109322(Nd,5p) 
08
Nd R= 2.767000 0.000006(Nd,4d) 0.012819(Nd,5s) 0.050533(Nd,5p) 
10
Nd R= 3.000000 0.000002(Nd,4d) 0.006123(Nd,5s) 0.029491(Nd,5p) 

Nd.lo.lat
05
Nd R= 1.729000 0.000081(Nd,4s) 0.000322(Nd,4p) 0.002672(Nd,4d) 0.252557(Nd,5s) 
06
Nd R= 2.075000 0.000004(Nd,4s) 0.000021(Nd,4p) 0.000364(Nd,4d) 0.101781(Nd,5s) 
07
Nd R= 2.421000 0.000001(Nd,4p) 0.000048(Nd,4d) 0.037199(Nd,5s) 
08
Nd R= 2.767000 0.000006(Nd,4d) 0.012819(Nd,5s) 
10
Nd R= 3.000000 0.000002(Nd,4d) 0.006123(Nd,5s) 

Ne.lat
05
Ne R= 1.289000 0.156182(Ne,2s) 
06
Ne R= 1.546000 0.075420(Ne,2s) 
07
Ne R= 1.804000 0.035264(Ne,2s) 
08
Ne R= 2.062000 0.016187(Ne,2s) 
09
Ne R= 2.320000 0.007340(Ne,2s) 
10
Ne R= 2.577000 0.003309(Ne,2s) 

Ne.lo.lat
05
Ne R= 1.289000 
06
Ne R= 1.546000 
07
Ne R= 1.804000 
08
Ne R= 2.062000 
09
Ne R= 2.320000 
10
Ne R= 2.577000 

Ni.lat
07
Ni R= 1.646000 0.006924(Ni,3s) 0.016322(Ni,3p) 
08
Ni R= 1.881000 0.002006(Ni,3s) 0.005996(Ni,3p) 
09
Ni R= 2.117000 0.000566(Ni,3s) 0.002159(Ni,3p) 
10
Ni R= 2.352000 0.000158(Ni,3s) 0.000772(Ni,3p) 

O.lat.eh1
05
O  R= 0.607000 0.006968(O,1s) 
06
O  R= 0.728000 0.001768(O,1s) 
07
O  R= 0.849000 0.000436(O,1s) 
08
O  R= 0.970000 0.000105(O,1s) 
09
O  R= 1.092000 0.000025(O,1s) 
10
O  R= 1.213000 0.000006(O,1s) 

P.lat
05
P  R= 1.050000 0.025332(P,2s) 0.029562(P,2p) 
06
P  R= 1.260000 0.006827(P,2s) 0.009575(P,2p) 
07
P  R= 1.470000 0.001756(P,2s) 0.002997(P,2p) 
08
P  R= 1.680000 0.000437(P,2s) 0.000915(P,2p) 
09
P  R= 1.890000 0.000106(P,2s) 0.000274(P,2p) 
10
P  R= 2.100000 0.000025(P,2s) 0.000081(P,2p) 

Pa.lat
05
Pa R= 1.509000 0.000011(Pa,4f) 0.001468(Pa,5s) 0.007403(Pa,5p) 0.043955(Pa,5d) 0.477402(Pa,6s) 
06
Pa R= 1.810000 0.000001(Pa,4f) 0.000113(Pa,5s) 0.000942(Pa,5p) 0.010776(Pa,5d) 0.244203(Pa,6s) 
07
Pa R= 2.112000 0.000008(Pa,5s) 0.000110(Pa,5p) 0.002468(Pa,5d) 0.109532(Pa,6s) 
08
Pa R= 2.414000 0.000001(Pa,5s) 0.000012(Pa,5p) 0.000545(Pa,5d) 0.045265(Pa,6s) 
09
Pa R= 2.715000 0.000001(Pa,5p) 0.000118(Pa,5d) 0.017799(Pa,6s) 
10
Pa R= 3.000000 0.000027(Pa,5d) 0.007121(Pa,6s) 

Pb.lat
07
Pb R= 2.480000 0.000001(Pb,4f) 0.000062(Pb,5s) 0.000791(Pb,5p) 
08
Pb R= 2.646000 0.000022(Pb,5s) 0.000357(Pb,5p) 
09
Pb R= 2.976000 
10
Pb R= 3.000000 0.000002(Pb,5s) 0.000065(Pb,5p) 

Pd.lat
07
Pd R= 1.819000 0.000001(Pd,3d) 0.014763(Pd,4s) 0.039698(Pd,4p) 
08
Pd R= 2.079000 0.004474(Pd,4s) 0.015665(Pd,4p) 
09
Pd R= 2.339000 0.001320(Pd,4s) 0.006052(Pd,4p) 
10
Pd R= 2.599000 0.000383(Pd,4s) 0.002307(Pd,4p) 

Po.lat.eh1
05
Po R= 1.578000 0.000003(Po,4d) 0.000162(Po,4f) 0.007912(Po,5s) 0.030592(Po,5p) 0.164032(Po,5d) 
06
Po R= 1.894000 0.000016(Po,4f) 0.001034(Po,5s) 0.006349(Po,5p) 0.067622(Po,5d) 
07
Po R= 2.209000 0.000002(Po,4f) 0.000127(Po,5s) 0.001243(Po,5p) 0.026790(Po,5d) 
08
Po R= 2.525000 0.000015(Po,5s) 0.000233(Po,5p) 0.010329(Po,5d) 
09
Po R= 2.840000 0.000002(Po,5s) 0.000043(Po,5p) 0.003936(Po,5d) 
10
Po R= 3.000000 0.000001(Po,5s) 0.000018(Po,5p) 0.002402(Po,5d) 

Pr.5s5p.lat
05
Class R=  
Pr R= 1.719000 0.000129(Pr,4s) 0.000481(Pr,4p) 0.003692(Pr,4d) 
06
Class R=  
Pr R= 2.063000 0.000006(Pr,4s) 0.000035(Pr,4p) 0.000541(Pr,4d) 
07
Class R=  
Pr R= 2.407000 0.000002(Pr,4p) 0.000076(Pr,4d) 
08
Class R=  
Pr R= 2.751000 0.000010(Pr,4d) 
10
Class R=  
Pr R= 3.000000 0.000002(Pr,4d) 

Pr.lo.lat.ng
05
Class R=  
Pr R= 1.719000 0.000129(Pr,4s) 0.000481(Pr,4p) 0.003695(Pr,4d) 0.283859(Pr,5s) 
06
Class R=  
Pr R= 2.063000 0.000006(Pr,4s) 0.000035(Pr,4p) 0.000542(Pr,4d) 0.119361(Pr,5s) 
07
Class R=  
Pr R= 2.407000 0.000002(Pr,4p) 0.000076(Pr,4d) 0.045338(Pr,5s) 
08
Class R=  
Pr R= 2.751000 0.000011(Pr,4d) 0.016191(Pr,5s) 
09
Class R=  
Pr R= 3.000000 0.000003(Pr,4d) 0.007495(Pr,5s) 
10
Class R=  
Pr R= 3.000000 0.000003(Pr,4d) 0.007495(Pr,5s) 

Pt.lat
07
Pt R= 1.833000 0.000004(Pt,4d) 0.000659(Pt,4f) 0.011118(Pt,5s) 0.045476(Pt,5p) 
08
Pt R= 2.095000 0.000179(Pt,4f) 0.003004(Pt,5s) 0.017423(Pt,5p) 
09
Pt R= 2.357000 0.000050(Pt,4f) 0.000786(Pt,5s) 0.006493(Pt,5p) 
10
Pt R= 2.619000 0.000014(Pt,4f) 0.000202(Pt,5s) 0.002376(Pt,5p) 

Rb.lat
04
Rb R= 1.828000 0.000013(Rb,3s) 0.000048(Rb,3p) 0.000632(Rb,3d) 0.212934(Rb,4s) 
05
Rb R= 2.285000 0.000001(Rb,3p) 0.000052(Rb,3d) 0.071282(Rb,4s) 
06
Rb R= 2.742000 0.000004(Rb,3d) 0.021598(Rb,4s) 
07
Rb R= 3.000000 0.000001(Rb,3d) 0.010721(Rb,4s) 
08
Rb R= 3.000000 0.000001(Rb,3d) 0.010721(Rb,4s) 
09
Rb R= 3.000000 0.000001(Rb,3d) 0.010721(Rb,4s) 
10
Rb R= 3.000000 0.000001(Rb,3d) 0.010721(Rb,4s) 

Ru.lat
05
Ru R= 1.030000 0.000910(Ru,3s) 0.001616(Ru,3p) 0.003571(Ru,3d) 0.454260(Ru,4s) 0.564604(Ru,4p) 
06
Ru R= 1.236000 0.000079(Ru,3s) 0.000179(Ru,3p) 0.000611(Ru,3d) 0.242356(Ru,4s) 0.351743(Ru,4p) 
07
Ru R= 1.442000 0.000006(Ru,3s) 0.000019(Ru,3p) 0.000101(Ru,3d) 0.116590(Ru,4s) 0.200891(Ru,4p) 
08
Ru R= 1.648000 0.000001(Ru,3s) 0.000002(Ru,3p) 0.000016(Ru,3d) 0.052516(Ru,4s) 0.108535(Ru,4p) 
09
Ru R= 1.854000 0.000003(Ru,3d) 0.022657(Ru,4s) 0.056551(Ru,4p) 
10
Ru R= 2.060000 0.009493(Ru,4s) 0.028756(Ru,4p) 

Sb.lat
05
Sb R= 1.338000 0.000001(Sb,3p) 0.000006(Sb,3d) 0.035256(Sb,4s) 0.067805(Sb,4p) 
06
Sb R= 1.606000 0.007581(Sb,4s) 0.019161(Sb,4p) 
07
Sb R= 1.874000 0.001519(Sb,4s) 0.005090(Sb,4p) 
08
Sb R= 2.142000 0.000292(Sb,4s) 0.001303(Sb,4p) 
09
Sb R= 2.409000 0.000055(Sb,4s) 0.000327(Sb,4p) 
10
Sb R= 2.677000 0.000010(Sb,4s) 0.000080(Sb,4p) 

Sc.lat
05
Sc R= 1.268000 0.000048(Sc,2s) 0.000070(Sc,2p) 0.278069(Sc,3s) 0.361672(Sc,3p) 
06
Sc R= 1.522000 0.000003(Sc,2s) 0.000005(Sc,2p) 0.131956(Sc,3s) 0.202632(Sc,3p) 
07
Sc R= 1.775000 0.058363(Sc,3s) 0.107460(Sc,3p) 
08
Sc R= 2.029000 0.024545(Sc,3s) 0.054807(Sc,3p) 
09
Sc R= 2.283000 0.010008(Sc,3s) 0.027302(Sc,3p) 
10
Sc R= 2.536000 0.004012(Sc,3s) 0.013431(Sc,3p) 

Se.lat
05
Se R= 1.124000 0.017179(Se,3s) 0.028450(Se,3p) 0.075396(Se,3d) 
06
Se R= 1.348000 0.003546(Se,3s) 0.007416(Se,3p) 0.032427(Se,3d) 
07
Se R= 1.573000 0.000688(Se,3s) 0.001837(Se,3p) 0.013652(Se,3d) 
08
Se R= 1.798000 0.000129(Se,3s) 0.000442(Se,3p) 0.005679(Se,3d) 
09
Se R= 2.023000 0.000023(Se,3s) 0.000104(Se,3p) 0.002344(Se,3d) 
10
Se R= 2.247000 0.000004(Se,3s) 0.000024(Se,3p) 0.000966(Se,3d) 

Si-dia.lat
07
Si R= 1.555000 0.002604(Si,2s) 0.004811(Si,2p) 
08
Si R= 1.777000 0.000704(Si,2s) 0.001618(Si,2p) 
09
Si R= 1.999000 0.000186(Si,2s) 0.000535(Si,2p) 
10
Si R= 2.222000 0.000048(Si,2s) 0.000174(Si,2p) 

Sn.lat
07
Sn R= 1.859000 
08
Sn R= 2.124000 0.000554(Sn,4s) 0.002349(Sn,4p) 
09
Sn R= 2.390000 0.000115(Sn,4s) 0.000648(Sn,4p) 
10
Sn R= 2.655000 0.000023(Sn,4s) 0.000177(Sn,4p) 

Sr.lat
07
Sr R= 2.844000 0.000001(Sr,3d) 0.008138(Sr,4s) 
08
Sr R= 3.000000 0.005019(Sr,4s) 
09
Sr R= 3.000000 0.005019(Sr,4s) 
10
Sr R= 3.000000 0.005019(Sr,4s) 

Ta.lat
07
Ta R= 1.890000 
08
Ta R= 2.160000 
09
Ta R= 2.430000 
10
Ta R= 2.700000 

Te.lat.eh1
05
Te R= 1.392000 0.000002(Te,3d) 0.019377(Te,4s) 0.040344(Te,4p) 0.136028(Te,4d) 
06
Te R= 1.671000 0.003489(Te,4s) 0.009714(Te,4p) 0.056217(Te,4d) 
07
Te R= 1.949000 0.000591(Te,4s) 0.002215(Te,4p) 0.022486(Te,4d) 
08
Te R= 2.228000 0.000095(Te,4s) 0.000484(Te,4p) 0.008771(Te,4d) 
09
Te R= 2.506000 0.000015(Te,4s) 0.000104(Te,4p) 0.003385(Te,4d) 
10
Te R= 2.785000 0.000002(Te,4s) 0.000022(Te,4p) 0.001290(Te,4d) 

Th.lat
05
06
07
Th R= 2.376000 0.000001(Th,5s) 0.000023(Th,5p) 0.000854(Th,5d) 0.055954(Th,6s) 
08
Th R= 2.715000 0.000002(Th,5p) 0.000158(Th,5d) 0.019783(Th,6s) 
09
Th R= 3.000000 0.000038(Th,5d) 0.007950(Th,6s) 
10
Th R= 3.000000 0.000038(Th,5d) 0.007950(Th,6s) 

Th.lo.lat
05
Th R= 1.697000 0.000003(Th,4f) 0.000417(Th,5s) 0.002661(Th,5p) 0.022176(Th,5d) 
06
Th R= 2.036000 0.000023(Th,5s) 0.000259(Th,5p) 0.004493(Th,5d) 
07
Th R= 2.376000 0.000001(Th,5s) 0.000023(Th,5p) 0.000854(Th,5d) 
08
Th R= 2.715000 0.000002(Th,5p) 0.000158(Th,5d) 
10
Th R= 3.000000 0.000038(Th,5d) 

Ti.lat
05
Ti R= 1.126000 0.000108(Ti,2s) 0.000139(Ti,2p) 0.332103(Ti,3s) 0.407497(Ti,3p) 
06
Ti R= 1.352000 0.000007(Ti,2s) 0.000012(Ti,2p) 0.167798(Ti,3s) 0.237895(Ti,3p) 
07
Ti R= 1.577000 0.000001(Ti,2p) 0.078786(Ti,3s) 0.131157(Ti,3p) 
08
Ti R= 1.802000 0.035209(Ti,3s) 0.069583(Ti,3p) 
09
Ti R= 2.027000 0.015223(Ti,3s) 0.035991(Ti,3p) 
10
Ti R= 2.253000 0.006411(Ti,3s) 0.018246(Ti,3p) 

U.lat
05
U  R= 1.634000 0.000002(U,4f) 0.000364(U,5s) 0.002425(U,5p) 0.019891(U,5d) 0.335490(U,6s) 
06
U  R= 1.960000 0.000020(U,5s) 0.000232(U,5p) 0.003934(U,5d) 0.144860(U,6s) 
07
U  R= 2.287000 0.000001(U,5s) 0.000021(U,5p) 0.000733(U,5d) 0.055474(U,6s) 
08
U  R= 2.614000 0.000002(U,5p) 0.000133(U,5d) 0.019772(U,6s) 
09
U  R= 2.940000 0.000024(U,5d) 0.006758(U,6s) 
10
U  R= 3.000000 0.000017(U,5d) 0.005527(U,6s) 

V.lat
07
V  R= 1.736000 0.030261(V,3s) 0.059720(V,3p) 
08
V  R= 1.984000 0.011254(V,3s) 0.027259(V,3p) 
09
V  R= 2.231000 0.004089(V,3s) 0.012227(V,3p) 
10
V  R= 2.479000 0.001452(V,3s) 0.005388(V,3p) 

W.lat
07
W  R= 1.810000 0.000001(W,4p) 0.000028(W,4d) 0.005315(W,4f) 0.033521(W,5s) 0.105602(W,5p) 
08
W  R= 2.069000 0.000003(W,4d) 0.002108(W,4f) 0.011309(W,5s) 0.048455(W,5p) 
09
W  R= 2.327000 0.000852(W,4f) 0.003691(W,5s) 0.021569(W,5p) 
10
W  R= 2.586000 0.000347(W,4f) 0.001169(W,5s) 0.009355(W,5p) 

Xe.lat
05
Xe R= 1.969000 0.000186(Xe,4s) 0.000763(Xe,4p) 0.008346(Xe,4d) 0.387185(Xe,5s) 
06
Xe R= 2.363000 0.000011(Xe,4s) 0.000067(Xe,4p) 0.001664(Xe,4d) 0.197591(Xe,5s) 
07
Xe R= 2.757000 0.000001(Xe,4s) 0.000006(Xe,4p) 0.000324(Xe,4d) 0.092558(Xe,5s) 
08
Xe R= 3.000000 0.000001(Xe,4p) 0.000117(Xe,4d) 0.056383(Xe,5s) 
09
Xe R= 3.000000 0.000001(Xe,4p) 0.000117(Xe,4d) 0.056383(Xe,5s) 
10
Xe R= 3.000000 0.000001(Xe,4p) 0.000117(Xe,4d) 0.056383(Xe,5s) 

Y.lat
05
Y  R= 1.380000 0.000230(Y,3s) 0.000550(Y,3p) 0.002499(Y,3d) 0.369778(Y,4s) 0.512202(Y,4p) 
06
Y  R= 1.655000 0.000016(Y,3s) 0.000051(Y,3p) 0.000431(Y,3d) 0.184515(Y,4s) 0.311062(Y,4p) 
07
Y  R= 1.931000 0.000001(Y,3s) 0.000004(Y,3p) 0.000072(Y,3d) 0.083589(Y,4s) 0.174289(Y,4p) 
08
Y  R= 2.207000 0.000012(Y,3d) 0.035653(Y,4s) 0.092829(Y,4p) 
09
Y  R= 2.483000 0.000002(Y,3d) 0.014621(Y,4s) 0.047843(Y,4p) 
10
Y  R= 2.759000 0.005841(Y,4s) 0.024126(Y,4p) 

Yb.lo.lat
05
Yb R= 1.831000 0.000001(Yb,4s) 0.000005(Yb,4p) 0.000119(Yb,4d) 0.077178(Yb,5s) 
06
Yb R= 2.197000 0.000009(Yb,4d) 0.022272(Yb,5s) 
07
Yb R= 2.563000 0.000001(Yb,4d) 0.006026(Yb,5s) 
08
Yb R= 2.929000 0.001571(Yb,5s) 
09
10
Yb R= 3.000000 0.001207(Yb,5s) 

Zn.lat
05
Zn R= 1.185000 
06
Zn R= 1.422000 
07
Zn R= 1.659000 
08
Zn R= 1.897000 
09
Zn R= 2.134000 
10
Zn R= 2.371000 

ZnS.lat
05
Zn R= 1.081000 0.000001(Zn,2p) 0.073880(Zn,3s) 0.109397(Zn,3p) 
S  R= 1.132000 0.007956(S,2s) 0.009971(S,2p) 
06
Zn R= 1.298000 0.023367(Zn,3s) 0.042682(Zn,3p) 
S  R= 1.358000 0.001589(S,2s) 0.002449(S,2p) 
07
Zn R= 1.514000 0.007046(Zn,3s) 0.016080(Zn,3p) 
S  R= 1.585000 0.000300(S,2s) 0.000576(S,2p) 
08
Zn R= 1.730000 0.002056(Zn,3s) 0.005917(Zn,3p) 
S  R= 1.811000 0.000055(S,2s) 0.000133(S,2p) 
09
Zn R= 1.946000 0.000587(Zn,3s) 0.002144(Zn,3p) 
S  R= 2.037000 0.000010(S,2s) 0.000030(S,2p) 
10
Zn R= 2.163000 0.000164(Zn,3s) 0.000765(Zn,3p) 
S  R= 2.264000 0.000002(S,2s) 0.000007(S,2p) 
11
Zn R= 2.379000 0.000046(Zn,3s) 0.000272(Zn,3p) 
S  R= 2.490000 0.000001(S,2p) 

Zr.lat
05
Zr R= 1.239000 0.000552(Zr,3s) 0.001150(Zr,3p) 0.003840(Zr,3d) 0.437307(Zr,4s) 0.567776(Zr,4p) 
06
Zr R= 1.487000 0.000045(Zr,3s) 0.000123(Zr,3p) 0.000708(Zr,3d) 0.232339(Zr,4s) 0.358833(Zr,4p) 
07
Zr R= 1.735000 0.000003(Zr,3s) 0.000012(Zr,3p) 0.000126(Zr,3d) 0.111652(Zr,4s) 0.208468(Zr,4p) 
08
Zr R= 1.983000 0.000001(Zr,3p) 0.000022(Zr,3d) 0.050278(Zr,4s) 0.114622(Zr,4p) 
09
Zr R= 2.231000 0.000004(Zr,3d) 0.021688(Zr,4s) 0.060769(Zr,4p) 
10
Zr R= 2.478000 0.000001(Zr,3d) 0.009119(Zr,4s) 0.031519(Zr,4p) 

materials

GaN, (ZnS structure)

  • 0.7 Ga N  : R= 1.419 1.173 , Ga core spillout 0.119093
  • 0.8 Ga N  : R= 1.621 1.341 , spillout 0.042537
  • 0.9 Ga N  : R= 1.824 1.509 , spillout 0.014906
  • 1.0 Ga N  : R= 2.027 1.676 , spillout 0.005177

(Rはa=4.44Angのときに作成)


以下はenergyをshiftさせてcurveを合わせた。

bulk modulusに対する収束性は良好。r*=0.7は小さすぎる。

Ac/fcc

As/R-3m

Ag/fcc

+lo

Au/fcc

Al/fcc

Ar/fcc

ref LDA re=4.94Ang

+lo

Ba/bcc

Be/hcp

Bi/R-3m

BN/F-43m

Ca/fcc

CaO/Fm-3m

+lo

Cd/hcp

Cu/fcc

+ local orbital

C/diamond

Co/hcp

quality of core charge fitting

GMAX dependence

Cs/bcc

Cr/bcc

Er/hcp

完全に収束していない。


Fe/bcc

ref. Wang et al. PRL54, 1852 (1985).


Fe/fcc

Ge/diamond

He/hcp

Hf/hcp

Hg/alpha(R-3m)

I/fcc

↑valenceを張る基底数が足りないため。

+lo

In/ I4/mmm

Ir/fcc

K/bcc

Kr/fcc

ref LDA re=5.33Ang

+lo

Li/bcc

LiH/Fm-3m

La/fcc

+g

Mg/hcp

MgO/Fm-3m

Mn/ I4/mmm

Mo/bcc

N/P42/mnm

Na/bcc

NaCl/Fm-3m

Ne/fcc

ref LDA re=3.87Ang

+lo

Ni/fcc ferro

P/Cmca

Pb/fcc

Pd/fcc

Pt/fcc

Rb/bcc

Ru/hcp

Sb/R-3m

Sc/hcp

Se/P3121

Si/diamond

Sn/diamond

Sr/fcc

Ta/bcc

Ti/hcp

Th/fcc

+g

V/bcc

Xe/fcc

ref: LDA re=5.85Ang

+lo

W/bcc

Y/hcp

Zr/hcp

Zn/hcp

ZnS/Pnma

+lo

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