mirror of https://github.com/QMCPACK/qmcpack.git
581 lines
51 KiB
Plaintext
581 lines
51 KiB
Plaintext
'pz' --Opium generated potential--
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'H',1.000000,0,0,0,.F.,0,.F.
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1.000000 -9.210340 0.013000 1076 1
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Pseudo l=0
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Wavefunction 1
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0 1.000000
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5.680875516521946e-01 5.716837903730788e-01 5.752526253719249e-01 5.787931327415944e-01
|
|
5.823043793446392e-01 5.857854224135237e-01 5.892353093477313e-01 5.926530777174097e-01
|
|
5.960377554737740e-01 5.993883613548178e-01 6.027039054609565e-01 6.059833899589934e-01
|
|
6.092258098542668e-01 6.124301537502136e-01 6.155954044920277e-01 6.187205395670341e-01
|
|
6.218045311092795e-01 6.248463453303557e-01 6.278449411733649e-01 6.307992679631969e-01
|
|
6.337082618050156e-01 6.365708404652440e-01 6.393858964568077e-01 6.421522880443132e-01
|
|
6.448688278866649e-01 6.475342690457767e-01 6.501472881117698e-01 6.527064652284250e-01
|
|
6.552102608483977e-01 6.576569891060445e-01 6.600447877663256e-01 6.623715847900522e-01
|
|
6.646350616468026e-01 6.668326136042274e-01 6.689613073222244e-01 6.710178361774835e-01
|
|
6.729988766093065e-01 6.749024160541452e-01 6.767268113492499e-01 6.784704265394343e-01
|
|
6.801316341584180e-01 6.817088165378220e-01 6.832003671432523e-01 6.846046919368537e-01
|
|
6.859202107656612e-01 6.871453587750316e-01 6.882785878463757e-01 6.893183680583691e-01
|
|
6.902631891707562e-01 6.911115621298182e-01 6.918620205945097e-01 6.925131224822310e-01
|
|
6.930634515331285e-01 6.935116188917815e-01 6.938562647050632e-01 6.940960597349155e-01
|
|
6.942297069847305e-01 6.942559433379561e-01 6.941735412075142e-01 6.939813101945432e-01
|
|
6.936780987549427e-01 6.932627958721234e-01 6.927343327343323e-01 6.920916844148527e-01
|
|
6.913338715533366e-01 6.904599620364710e-01 6.894690726761212e-01 6.883603708830545e-01
|
|
6.871330763342818e-01 6.857864626320138e-01 6.843198589521712e-01 6.827326516803381e-01
|
|
6.810242860330015e-01 6.791942676618573e-01 6.772421642389376e-01 6.751676070202273e-01
|
|
6.729702923854277e-01 6.706499833514484e-01 6.682065110571689e-01 6.656397762169682e-01
|
|
6.629497505404621e-01 6.601364781158496e-01 6.572000767542159e-01 6.541407392920991e-01
|
|
6.509587348495773e-01 6.476544100410870e-01 6.442281901361468e-01 6.406805801671078e-01
|
|
6.370121659810160e-01 6.332236152326304e-01 6.293156783156019e-01 6.252891892287743e-01
|
|
6.211450663745510e-01 6.168843132862133e-01 6.125080192810692e-01 6.080173600362727e-01
|
|
6.034135980841312e-01 5.986980832237053e-01 5.938722528454835e-01 5.889376321659089e-01
|
|
5.838958343685289e-01 5.787485606485436e-01 5.734976001575323e-01 5.681448298451578e-01
|
|
5.626922142335294e-01 5.571418049272877e-01 5.514957402428929e-01 5.457562445684888e-01
|
|
5.399256276436435e-01 5.340062837176981e-01 5.280006905839135e-01 5.219114084866845e-01
|
|
5.157410788992307e-01 5.094924231692919e-01 5.031682410305067e-01 4.967714089773204e-01
|
|
4.903048785014480e-01 4.837716741881214e-01 4.771748916705649e-01 4.705176954413891e-01
|
|
4.638033165198452e-01 4.570350499741678e-01 4.502162522985276e-01 4.433503386444443e-01
|
|
4.364407799068452e-01 4.294910996653247e-01 4.225048709815392e-01 4.154857130540791e-01
|
|
4.084372877325897e-01 4.013632958933477e-01 3.942674736789695e-01 3.871535886054146e-01
|
|
3.800254355399336e-01 3.728868325541319e-01 3.657416166568456e-01 3.585936394120663e-01
|
|
3.514467624476952e-01 3.443048528614706e-01 3.371717785309718e-01 3.300514033351642e-01
|
|
3.229475822955222e-01 3.158641566453209e-01 3.088049488362493e-01 3.017737574920403e-01
|
|
2.947743523193464e-01 2.878104689866105e-01 2.808858039821749e-01 2.740040094633437e-01
|
|
2.671686881085638e-01 2.603833879852990e-01 2.536515974465550e-01 2.469767400693472e-01
|
|
2.403621696487054e-01 2.338111652610554e-01 2.273269264110193e-01 2.209125682758232e-01
|
|
2.145711170615898e-01 2.083055054858231e-01 2.021185684003622e-01 1.960130385689830e-01
|
|
1.899915426136614e-01 1.840565971432843e-01 1.782106050782861e-01 1.724558521843212e-01
|
|
1.667945038276398e-01 1.612286019643117e-01 1.557600623748695e-01 1.503906721552781e-01
|
|
1.451220874744195e-01 1.399558316074930e-01 1.348932932538771e-01 1.299357251470908e-01
|
|
1.250842429635191e-01 1.203398245355504e-01 1.157033093737009e-01 1.111753985011932e-01
|
|
1.067566546033028e-01 1.024475024926074e-01 9.824822989006998e-02 9.415898852065700e-02
|
|
9.017979552096131e-02 8.631053515505466e-02 8.255096083355844e-02 7.890069742968979e-02
|
|
7.535924388483019e-02 7.192597609497636e-02 6.860015006827797e-02 6.538090534275122e-02
|
|
6.226726865218901e-02 5.925815782727178e-02 5.635238591792846e-02 5.354866552210628e-02
|
|
5.084561330529151e-02 4.824175469438228e-02 4.573552872885666e-02 4.332529305160750e-02
|
|
4.100932902133363e-02 3.878584692798905e-02 3.665299129249880e-02 3.460884623175455e-02
|
|
3.265144086980731e-02 3.077875477617487e-02 2.898872341228359e-02 2.727924356726155e-02
|
|
2.564817876459326e-02 2.409336462153376e-02 2.261261414365641e-02 2.120372293747246e-02
|
|
1.986447432470617e-02 1.859264434253203e-02 1.738600661487591e-02 1.624233708074260e-02
|
|
1.515941856645326e-02 1.413504518965023e-02 1.316702658394703e-02 1.225319193416093e-02
|
|
1.139139381315676e-02 1.057951181244660e-02 9.815455959822377e-03 9.097169918441034e-03
|
|
8.422633962925719e-03 7.789867729185924e-03 7.196932735786073e-03 6.641934675799873e-03
|
|
6.123025479169905e-03 5.638405146642224e-03 5.186323357358451e-03 4.765080853157702e-03
|
|
4.373030603562425e-03 4.008578756291810e-03 3.670185378959704e-03 3.356364998367437e-03
|
|
3.065686944493038e-03 2.796775506904400e-03 2.548309911883422e-03 2.319024129039613e-03
|
|
2.107706516614658e-03 1.913199315033415e-03 1.734397998542504e-03 1.570250494995515e-03
|
|
1.419756283995406e-03 1.281965383691400e-03 1.155977236551927e-03 1.040939504399193e-03
|
|
9.360467828977013e-04 8.405392455416835e-04 7.537012269881591e-04 6.748597553370004e-04
|
|
6.033830426707494e-04 5.386789428392143e-04 4.801933851075525e-04 4.274087918986311e-04
|
|
3.798424884322240e-04 3.370451116226669e-04 2.985990251334628e-04 2.641167470101270e-04
|
|
2.332393958250739e-04 2.056351607743777e-04 1.809978006695726e-04 1.590451762718761e-04
|
|
1.395178199247416e-04 1.221775459566525e-04 1.068061048525383e-04 9.320388373187328e-05
|
|
8.118865522649812e-05 7.059437642503686e-05 6.127003914300402e-05 5.307857239243992e-05
|
|
4.589579756212578e-05 3.960943648066815e-05 3.411817222083484e-05 2.933076221506578e-05
|
|
2.516520298942650e-05 2.154794558646133e-05 1.841316053656452e-05 1.570205105185371e-05
|
|
1.336221295602402e-05 1.134703972731088e-05 9.615170918702968e-06 8.129982128907621e-06
|
|
6.859114628137506e-06 5.774042693320216e-06 4.849676676501300e-06 4.063999816624440e-06
|
|
3.397736807088352e-06 2.834052148029074e-06 2.358276341678171e-06 1.957658029925514e-06
|
|
1.621140223914805e-06 1.339158834699247e-06 1.103461780309793e-06 9.069470167223920e-07
|
|
7.435180061365809e-07 6.079556486118616e-07 4.958021690389070e-07 4.032608820139758e-07
|
|
3.271069364290493e-07 2.646086478409927e-07 2.134584599333673e-07 1.717125354010846e-07
|
|
1.377380552703230e-07 1.101673814971924e-07 8.785831030764440e-08 6.985971286401473e-08
|
|
5.538192525837227e-08 4.377131139415887e-08 3.448847994095076e-08 2.708969020289728e-08
|
|
2.121103144850555e-08 1.655500606942425e-08 1.287918896661071e-08 9.986673932070843e-09
|
|
7.718052656379646e-09 5.944703519027867e-09 4.563195697418350e-09 3.490639558152520e-09
|
|
2.660836974083574e-09 2.021105347698990e-09 1.529666920040124e-09 1.153510605249975e-09
|
|
8.666473087436719e-10 6.486916489654004e-10 4.837133865963681e-10 3.593108385230889e-10
|
|
2.658662734800193e-10 1.959498972220891e-10 1.438446709141201e-10 1.051689891155634e-10
|
|
7.657828390547379e-11 5.553001897631965e-11 4.009938110006871e-11 2.883534553993600e-11
|
|
2.064875684719924e-11 1.472568865700047e-11 1.046067944965786e-11 7.405532667755319e-12
|
|
5.230259774097169e-12 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 H H.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 : Mon Apr 9 15:51:48 2012
|
|
|
|
#-----------------------------------------------------------
|
|
############################################################
|
|
[Atom]
|
|
H
|
|
1
|
|
100 1.00 -
|
|
|
|
[Pseudo]
|
|
1 0.80
|
|
opt
|
|
|
|
[Optinfo]
|
|
12.00 5
|
|
|
|
[Configs]
|
|
3
|
|
100 0.75 -
|
|
|
|
100 0.50 -
|
|
|
|
100 0.35 -############################################################
|