mirror of https://github.com/QMCPACK/qmcpack.git
1194 lines
106 KiB
Plaintext
1194 lines
106 KiB
Plaintext
'pz' --Opium generated potential--
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'O',6.000000,1,0,0,.F.,0,.F.
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8.000000 -7.824046 0.013000 1130 2
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Pseudo l=0
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Wavefunction 1
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0 2.000000
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Wavefunction 2
|
|
1 4.000000
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7.971313729483431e-01 7.928437363269634e-01 7.883828787152857e-01 7.837512913025728e-01
|
|
7.789515822051182e-01 7.739864716262961e-01 7.688587761198329e-01 7.635714213635081e-01
|
|
7.581274357442050e-01 7.525299461268085e-01 7.467821740205469e-01 7.408874316949211e-01
|
|
7.348491182551319e-01 7.286707156866559e-01 7.223557848783009e-01 7.159079616327191e-01
|
|
7.093309526729719e-01 7.026285316962022e-01 6.958045352682041e-01 6.888628589928819e-01
|
|
6.818074535376802e-01 6.746423207334635e-01 6.673715097121778e-01 6.599991130874181e-01
|
|
6.525292631824601e-01 6.449661283097672e-01 6.373139091054023e-01 6.295768349212243e-01
|
|
6.217591602771908e-01 6.138651613755476e-01 6.058991326781485e-01 5.978653835476396e-01
|
|
5.897682349527488e-01 5.816120162374453e-01 5.734010619532982e-01 5.651397087539313e-01
|
|
5.568322923501006e-01 5.484831445235584e-01 5.400965901975557e-01 5.316769445615449e-01
|
|
5.232285102474098e-01 5.147555745543424e-01 5.062624067193169e-01 4.977532552299965e-01
|
|
4.892323451768169e-01 4.807038756409567e-01 4.721720171148992e-01 4.636409089523303e-01
|
|
4.551146568442030e-01 4.465973303179084e-01 4.380929602566563e-01 4.296055364363603e-01
|
|
4.211390050775465e-01 4.126972664100667e-01 4.042841722486872e-01 3.959035235779415e-01
|
|
3.875590681449824e-01 3.792544980595340e-01 3.709934474004319e-01 3.627794898286470e-01
|
|
3.546161362071083e-01 3.465068322280694e-01 3.384549560492046e-01 3.304638159400649e-01
|
|
3.225366479409715e-01 3.146766135368659e-01 3.068867973490792e-01 2.991702048484136e-01
|
|
2.915297600933499e-01 2.839683034975977e-01 2.764885896316022e-01 2.690932850629768e-01
|
|
2.617849662411850e-01 2.545661174321095e-01 2.474391287084355e-01 2.404062940020328e-01
|
|
2.334698092247462e-01 2.266317704641927e-01 2.198941722613092e-01 2.132589059765219e-01
|
|
2.067277582514600e-01 2.003024095731713e-01 1.939844329477869e-01 1.877752926905176e-01
|
|
1.816763433387683e-01 1.756888286950013e-01 1.698138810057925e-01 1.640525202832848e-01
|
|
1.584056537749638e-01 1.528740755873538e-01 1.474584664688709e-01 1.421593937566575e-01
|
|
1.369773114917812e-01 1.319125607066950e-01 1.269653698883381e-01 1.221358556197040e-01
|
|
1.174240234021228e-01 1.128297686598924e-01 1.083528779282625e-01 1.039930302251150e-01
|
|
9.974979860601854e-02 9.562265190163748e-02 9.161095663578633e-02 8.771397912170797e-02
|
|
8.393088773344949e-02 8.026075534849945e-02 7.670256195714970e-02 7.325519743334874e-02
|
|
6.991746446113603e-02 6.668808161008148e-02 6.356568655251371e-02 6.054883941470399e-02
|
|
5.763602625358550e-02 5.482566265003340e-02 5.211609740921324e-02 4.950561635802748e-02
|
|
4.699244622925497e-02 4.457475862158935e-02 4.225067402444228e-02 4.001826589608824e-02
|
|
3.787556478349180e-02 3.582056247197716e-02 3.385121615277503e-02 3.196545259641461e-02
|
|
3.016117231991955e-02 2.843625373581450e-02 2.678855727105784e-02 2.521592944417987e-02
|
|
2.371620688912811e-02 2.228722031459895e-02 2.092679838796595e-02 1.963277153329903e-02
|
|
1.840297563340128e-02 1.723525562627050e-02 1.612746898691616e-02 1.507748908602671e-02
|
|
1.408320841758404e-02 1.314254168815573e-02 1.225342876126003e-02 1.141383745088683e-02
|
|
1.062176615896692e-02 9.875246352307573e-03 9.172344875249032e-03 8.511166095040566e-03
|
|
7.889853877681137e-03 7.306593392714143e-03 6.759612746203466e-03 6.247184441845077e-03
|
|
5.767626670880484e-03 5.319304432171066e-03 4.900630484462510e-03 4.510066133511914e-03
|
|
4.146121857363998e-03 3.807357773643573e-03 3.492383953276747e-03 3.199860585560428e-03
|
|
2.928497999966662e-03 2.677056550493336e-03 2.444346368754321e-03 2.229226992339164e-03
|
|
2.030606875264252e-03 1.847442787583373e-03 1.678739111425995e-03 1.523547040886333e-03
|
|
1.380963693296111e-03 1.250131139479685e-03 1.130235360612970e-03 1.020505139288836e-03
|
|
9.202108923330360e-04 8.286634528180084e-04 7.452128085893884e-04 6.692468044537467e-04
|
|
6.001898149786189e-04 5.375013946296490e-04 4.806749117174130e-04 4.292361723508796e-04
|
|
3.827420402983150e-04 3.407790583425633e-04 3.029620763888513e-04 2.689328912423923e-04
|
|
2.383589026229078e-04 2.109317896265460e-04 1.863662114838400e-04 1.643985361027344e-04
|
|
1.447855995220735e-04 1.273034990444903e-04 1.117464224653602e-04 9.792551546992888e-05
|
|
8.566778893570276e-05 7.481506755334276e-05 6.522298086820577e-05 5.675999754767022e-05
|
|
4.930650339765872e-05 4.275392338632689e-05 3.700388768454529e-05 3.196744150219974e-05
|
|
2.756429828693779e-05 2.372213565808880e-05 2.037593327320973e-05 1.746735166802805e-05
|
|
1.494415097228870e-05 1.275964828384681e-05 1.087221238083437e-05 9.244794366306222e-06
|
|
7.844492770767670e-06 6.642151584645355e-06 5.611989654243756e-06 4.731259850088344e-06
|
|
3.979936404967531e-06 3.340428819195849e-06 2.797320741864045e-06 2.337132257907678e-06
|
|
1.948104040714465e-06 1.620001867650700e-06 1.343940040288096e-06 1.112222301250494e-06
|
|
9.181988945057625e-07 7.561384746736235e-07 6.211136326257890e-07 5.088988684947602e-07
|
|
4.158799084120691e-07 3.389733580632838e-07 2.755559016763960e-07 2.234010673284636e-07
|
|
1.806245401111128e-07 1.456359713274932e-07 1.170968346895544e-07 9.388371146550132e-08
|
|
7.505640012497794e-08 5.983029958510791e-08 4.755256584402084e-08 3.768158950024557e-08
|
|
2.976938634007536e-08 2.344653481367497e-08 1.840933283223397e-08 1.440888195143082e-08
|
|
1.124183973578695e-08 8.742611021264897e-09 6.776776024982321e-09 5.235577920829095e-09
|
|
4.031314748562547e-09 3.093500499640599e-09 2.365678078241320e-09 1.802782725145096e-09
|
|
1.368968569557683e-09 1.035823391253871e-09 7.809075802446330e-10 5.865628156415092e-10
|
|
4.389442850353740e-10 3.272374586051617e-10 2.430266383685473e-10 1.797878341062693e-10
|
|
1.324830765570084e-10 9.723715989280157e-11 7.108109515378649e-11 5.174933190288479e-11
|
|
3.752013660173485e-11 2.709046535664000e-11 1.947829095602271e-11 1.394668821525021e-11
|
|
9.945090267202833e-12 7.064038850808607e-12 5.000496229408415e-12 3.531393162493683e-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 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 O O.log all tc ke rpt fhi ncpp
|
|
|
|
#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 : Fri Feb 11 14:09:18 2011
|
|
|
|
#-----------------------------------------------------------
|
|
############################################################
|
|
[Atom]
|
|
O
|
|
3
|
|
100 2.00 -
|
|
200 2.00 -
|
|
210 4.00 -
|
|
|
|
[XC]
|
|
lda
|
|
|
|
[Pseudo]
|
|
2 0.85 0.9
|
|
opt
|
|
|
|
[Optinfo]
|
|
12 8
|
|
13 7
|
|
#9.75 6
|
|
#9.5 5
|
|
|
|
[Loginfo]
|
|
0
|
|
0.9 -10 10
|
|
|
|
[KBdesign]
|
|
s
|
|
|
|
[Configs]
|
|
2
|
|
200 2.00 -
|
|
210 4.50 -
|
|
#
|
|
200 2.00 -
|
|
210 3.50 -
|
|
############################################################
|