mirror of https://github.com/QMCPACK/qmcpack.git
619 lines
52 KiB
Plaintext
619 lines
52 KiB
Plaintext
'pz' --Opium generated potential--
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'Li',3.000000,0,0,0,.F.,0,.F.
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3.000000 -8.477932 0.013000 1104 1
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Pseudo l=0
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Wavefunction 1
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0 2.000000
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1.094628409482525e+00 1.100404770723740e+00 1.106038992788502e+00 1.111526636421679e+00
|
|
1.116863343573463e+00 1.122044848354401e+00 1.127066988105565e+00 1.131925714529693e+00
|
|
1.136617104823876e+00 1.141137372748996e+00 1.145482879565849e+00 1.149650144762726e+00
|
|
1.153635856494230e+00 1.157436881646438e+00 1.161050275439224e+00 1.164473290472733e+00
|
|
1.167703385121892e+00 1.170738231180361e+00 1.173575720653870e+00 1.176213971602379e+00
|
|
1.178651332931273e+00 1.180886388033832e+00 1.182917957190863e+00 1.184745098638615e+00
|
|
1.186367108223170e+00 1.187783517568554e+00 1.188994090696846e+00 1.189998819051860e+00
|
|
1.190797914893376e+00 1.191391803046641e+00 1.191781111011725e+00 1.191966657459380e+00
|
|
1.191949439164028e+00 1.191730616450291e+00 1.191311497256634e+00 1.190693519947930e+00
|
|
1.189878235037491e+00 1.188867286007719e+00 1.187662389446374e+00 1.186265314741585e+00
|
|
1.184677863602236e+00 1.182901849690269e+00 1.180939078666502e+00 1.178791328960664e+00
|
|
1.176460333578265e+00 1.173947763250359e+00 1.171255211216172e+00 1.168384179901735e+00
|
|
1.165336069719364e+00 1.162112170162272e+00 1.158713653305560e+00 1.155141569749382e+00
|
|
1.151396846952765e+00 1.147480289808714e+00 1.143392583204495e+00 1.139134296198157e+00
|
|
1.134705887326675e+00 1.130107710446714e+00 1.125340020400955e+00 1.120402977706638e+00
|
|
1.115296651384702e+00 1.110021018994048e+00 1.104575962912506e+00 1.098961261920173e+00
|
|
1.093176577197247e+00 1.087221431951139e+00 1.081095184038517e+00 1.074796991146085e+00
|
|
1.068325768335185e+00 1.061680138031332e+00 1.054858372837401e+00 1.047858331850154e+00
|
|
1.040677391440083e+00 1.033312371685069e+00 1.025760533817313e+00 1.018023023430978e+00
|
|
1.010102129169645e+00 1.002000279869273e+00 9.937200446988450e-01 9.852641331495766e-01
|
|
9.766353948683409e-01 9.678368193310279e-01 9.588715353516342e-01 9.497428104574994e-01
|
|
9.404540499544374e-01 9.310087960214349e-01 9.214107264884518e-01 9.116636534645749e-01
|
|
9.017715217789638e-01 8.917384066479290e-01 8.815685065030354e-01 8.712661466666367e-01
|
|
8.608357770396765e-01 8.502819695172128e-01 8.396094152658502e-01 8.288229217965015e-01
|
|
8.179274098308569e-01 8.069279099602689e-01 7.958295590960911e-01 7.846375967108834e-01
|
|
7.733573608702730e-01 7.619942840556753e-01 7.505538887785078e-01 7.390417829869832e-01
|
|
7.274636552670549e-01 7.158252698395671e-01 7.041324613562172e-01 6.923911294974473e-01
|
|
6.806072333759707e-01 6.687867857502197e-01 6.569358470526000e-01 6.450605192380700e-01
|
|
6.331669394591932e-01 6.212612735744760e-01 6.093497094974629e-01 5.974384503947459e-01
|
|
5.855337077417346e-01 5.736416942457154e-01 5.617686166464464e-01 5.499206684052134e-01
|
|
5.381040222939835e-01 5.263248228969760e-01 5.145891790376571e-01 5.029031561448279e-01
|
|
4.912727685721415e-01 4.797039718859982e-01 4.682026551373962e-01 4.567746331338791e-01
|
|
4.454256387282816e-01 4.341613151414715e-01 4.229872083367692e-01 4.119087594641329e-01
|
|
4.009312973925864e-01 3.900600313496724e-01 3.793000436869812e-01 3.686562827910013e-01
|
|
3.581335561586680e-01 3.477365236570530e-01 3.374696909866208e-01 3.273374033673936e-01
|
|
3.173438394672008e-01 3.074930055909370e-01 2.977887301494257e-01 2.882346584260634e-01
|
|
2.788342476589179e-01 2.695907624553630e-01 2.605072705556536e-01 2.515866389610750e-01
|
|
2.428315304414522e-01 2.342444004358629e-01 2.258274943593765e-01 2.175828453275403e-01
|
|
2.095122723091495e-01 2.016173787165868e-01 1.938995514416858e-01 1.863599603436873e-01
|
|
1.789995581944019e-01 1.718190810841901e-01 1.648190492908136e-01 1.579997686116207e-01
|
|
1.513613321579009e-01 1.449036226085826e-01 1.386263149187845e-01 1.325288794770434e-01
|
|
1.266105857033588e-01 1.208705060785226e-01 1.153075205935407e-01 1.099203216063254e-01
|
|
1.047074190912374e-01 9.966714626551060e-02 9.479766557508902e-02 9.009697502097690e-02
|
|
8.556291480583648e-02 8.119317427928742e-02 7.698529915916708e-02 7.293669900491359e-02
|
|
6.904465491823904e-02 6.530632744537551e-02 6.171876465441013e-02 5.827891036057717e-02
|
|
5.498361247185770e-02 5.182963142684763e-02 4.881364869660038e-02 4.593227532203142e-02
|
|
4.318206045849228e-02 4.055949989927880e-02 3.806104455013515e-02 3.568310882724893e-02
|
|
3.342207895180117e-02 3.127432111483641e-02 2.923618948704742e-02 2.730403404902194e-02
|
|
2.547420821857000e-02 2.374307625293289e-02 2.210702040496134e-02 2.056244781373367e-02
|
|
1.910579711155538e-02 1.773354473083038e-02 1.644221089591150e-02 1.522836528671364e-02
|
|
1.408863236259582e-02 1.301969633677737e-02 1.201830579333834e-02 1.108127794065189e-02
|
|
1.020550249689665e-02 9.387945205088013e-03 8.625650976837344e-03 7.915746665787125e-03
|
|
7.255443473365978e-03 6.642038991151266e-03 6.072918885707760e-03 5.545558233280155e-03
|
|
5.057522513145804e-03 4.606468269774447e-03 4.190143455186751e-03 3.806387464046547e-03
|
|
3.453130875058067e-03 3.128394913164061e-03 2.830290647850375e-03 2.557017943554742e-03
|
|
2.306864178750592e-03 2.078202750730083e-03 1.869491383444741e-03 1.679270255978380e-03
|
|
1.506159969327937e-03 1.348859369153378e-03 1.206143242043217e-03 1.076859902612103e-03
|
|
9.599286884273095e-04 8.543373793459568e-04 7.591395573446621e-04 6.734519223449146e-04
|
|
5.964515788884249e-04 5.273733078048344e-04 4.655068362477495e-04 4.101941186623459e-04
|
|
3.608266403971737e-04 3.168427547926919e-04 2.777250636777060e-04 2.429978502904159e-04
|
|
2.122245727210486e-04 1.850054250553333e-04 1.609749724904724e-04 1.397998658027594e-04
|
|
1.211766396765932e-04 1.048295985629677e-04 9.050879292702060e-05 7.798808797340089e-05
|
|
6.706332620897855e-05 5.755058451805391e-05 4.928452578840459e-05 4.211684453927097e-05
|
|
3.591480546613665e-05 3.055987333286430e-05 2.594643220946621e-05 2.198059167348691e-05
|
|
1.857907726376317e-05 1.566820219603027e-05 1.318291711882847e-05 1.106593450342897e-05
|
|
9.266924120726637e-06 7.741775958643840e-06 6.451926872747536e-06 5.363747237514960e-06
|
|
4.447983872888930e-06 3.679255557260365e-06 3.035597500591590e-06 2.498051236848818e-06
|
|
2.050296500094066e-06 1.678321770427796e-06 1.370130311521569e-06 1.115478667923189e-06
|
|
9.056447450085635e-07 7.332227549298967e-07 5.919424759003708e-07 4.765104375989438e-07
|
|
3.824708105248751e-07 3.060839401442535e-07 2.442206262272065e-07 1.942704060420248e-07
|
|
1.540622655908316e-07 1.217962083759962e-07 9.598456629229111e-08 7.540172080529353e-08
|
|
5.904119616168683e-08 4.607917207757197e-08 3.584356231097975e-08 2.778790125208135e-08
|
|
2.146936845021619e-08 1.653036107422380e-08 1.268309696960199e-08 9.696796581787973e-09
|
|
7.387050947175142e-09 5.607035627514925e-09 4.240277311424167e-09 3.194721269206035e-09
|
|
2.397884364650561e-09 1.792910333913842e-09 1.335371958836284e-09 9.906889953297773e-10
|
|
7.320516517243286e-10 5.387574093991741e-10 3.948843762421657e-10 2.882374744845769e-10
|
|
2.095148742402606e-10 1.516514527760478e-10 1.093039220448142e-10 7.844883395241531e-11
|
|
5.607013186282466e-11 3.991743419866403e-11 2.831995820787613e-11 2.004404783523805e-11
|
|
0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00
|
|
0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00
|
|
0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00
|
|
0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00
|
|
0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00
|
|
0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00
|
|
0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00
|
|
0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00
|
|
0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00
|
|
0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00
|
|
0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00
|
|
0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00
|
|
0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00
|
|
0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00
|
|
0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00
|
|
0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00
|
|
0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00
|
|
0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00
|
|
0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00
|
|
0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00
|
|
0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00
|
|
0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00
|
|
0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00
|
|
0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00
|
|
0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00
|
|
0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00
|
|
0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00
|
|
0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00
|
|
0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00
|
|
0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00
|
|
0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00
|
|
0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00
|
|
0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00
|
|
0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00
|
|
0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00
|
|
0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00
|
|
0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00
|
|
0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00
|
|
0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00
|
|
0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00
|
|
0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00
|
|
0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00
|
|
|
|
############################################################
|
|
# Opium Parameter File #
|
|
############################################################
|
|
#-----------------------------------------------------------
|
|
#Command line : opium Li Li.log all tc ke rpt ncpp fhi
|
|
|
|
#Opium version : 3.5
|
|
#Compile Host : saix17442
|
|
#Compile OS : Linux 2.6.18-194.8.1.el5 x86_64
|
|
#Compile Date : Mon Aug 23 12:33:09 MDT 2010
|
|
#-----------------------------------------------------------
|
|
#Execution Host : saix17442
|
|
#Execution Date : Wed Jan 5 11:29:43 2011
|
|
|
|
#-----------------------------------------------------------
|
|
############################################################
|
|
[Atom]
|
|
Li
|
|
2
|
|
100 2.00 -
|
|
200 0.00 -
|
|
|
|
[Pseudo]
|
|
#2 1.6 1.8
|
|
2 0.6 0.6
|
|
opt
|
|
|
|
[KBdesign]
|
|
s
|
|
|
|
#[Relativity]
|
|
#srl
|
|
|
|
[Optinfo]
|
|
20.0 6
|
|
20.0 6
|
|
|
|
[XC]
|
|
lda
|
|
0.1
|
|
|
|
[Loginfo]
|
|
0
|
|
1.9 -5 5
|
|
|
|
[Configs]
|
|
3
|
|
#
|
|
100 2.00 -
|
|
200 0.00 -
|
|
#
|
|
100 2.00 -
|
|
200 1.00 -
|
|
#
|
|
100 2.00 -
|
|
200 0.50 -
|
|
|
|
|
|
############################################################
|