mirror of https://github.com/QMCPACK/qmcpack.git
2768 lines
251 KiB
Plaintext
2768 lines
251 KiB
Plaintext
<PP_INFO>
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############################################################
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# Opium Parameter File #
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############################################################
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#-----------------------------------------------------------
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#Command line : opium Ni Ni.log ae ps nl tc ke rpt upf fhi
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#Opium version : 3.7
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#Compile Host : pzt.wm.edu
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#Compile OS : Linux 2.6.9-42.ELsmp x86_64
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#Compile Date : Mon Apr 27 12:45:31 EDT 2009
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#-----------------------------------------------------------
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#Execution Host : oahu
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#Execution Date : Wed Jan 29 17:25:02 2014
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#-----------------------------------------------------------
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############################################################
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[Atom]
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Ni
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8
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100 2.00 -
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200 2.00 -
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210 6.00 -
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300 2.00 -
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310 6.00 -
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320 6.00 -
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400 0.00 -
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410 0.00 -
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[Pseudo]
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5 0.80 0.80 0.80 2.0 2.0
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opt
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[Optinfo]
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17 10
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17 10
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17 10
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17 10
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17 10
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[KBdesign]
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p
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[Relativity]
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srl
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[XC]
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pzlda
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[Configs]
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6
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300 2.00 -
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310 6.00 -
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320 8.00 -
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400 2.00 -
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410 0.00 -
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300 2.00 -
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310 6.00 -
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320 8.00 -
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400 1.00 -
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410 0.00 -
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300 2.00 -
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310 6.00 -
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320 8.00 -
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400 0.00 -
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410 0.00 -
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300 2.00 -
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310 6.00 -
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320 7.00 -
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400 2.00 -
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410 0.00 -
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300 2.00 -
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310 6.00 -
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320 7.00 -
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400 1.00 -
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410 0.00 -
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300 2.00 -
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310 6.00 -
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320 6.00 -
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400 2.00 -
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410 0.00 -
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############################################################
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</PP_INFO>
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<PP_HEADER>
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0 Version Number
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Ni Element
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NC Norm - Conserving pseudopotential
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F Nonlinear Core Correction
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SLA PZ NOGX NOGC PZ Exchange-Correlation functional
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18 Z valence
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0 Total energy
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0.000000 0.000000 Suggested cutoff for wfc and rho
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2 Max angular momentum component
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1162 Number of points in mesh
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3 2 Number of Wavefuncitons, Number of Projectors
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Wavefunctions nl l occ
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S 0 2.000000
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P 1 6.000000
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D 2 6.000000
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</PP_HEADER>
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<PP_MESH>
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<PP_R>
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3.2931687800417458e-05 3.3362594567220568e-05 3.3799139691911731e-05 3.4241396951656061e-05
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3.4689441088983046e-05 3.5143347824418334e-05 3.5603193869280477e-05 3.6069056938645588e-05
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3.6541015764481152e-05 3.7019150108952089e-05 3.7503540777900592e-05 3.7994269634502608e-05
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3.8491419613102885e-05 3.8995074733231094e-05 3.9505320113801300e-05 4.0022241987497183e-05
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4.0545927715345766e-05 4.1076465801481470e-05 4.1613945908103590e-05 4.2158458870629406e-05
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4.2710096713045554e-05 4.3268952663460373e-05 4.3835121169859604e-05 4.4408697916068415e-05
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4.4989779837922000e-05 4.5578465139648223e-05 4.6174853310464194e-05 4.6779045141390253e-05
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4.7391142742283868e-05 4.8011249559096443e-05 4.8639470391355905e-05 4.9275911409878163e-05
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4.9920680174710151e-05 5.0573885653307689e-05 5.1235638238951374e-05 5.1906049769403213e-05
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5.2585233545807502e-05 5.3273304351838982e-05 5.3970378473101519e-05 5.4676573716780751e-05
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5.5392009431553704e-05 5.6116806527758868e-05 5.6851087497830672e-05 5.7594976437000684e-05
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5.8348599064270159e-05 5.9112082743656815e-05 5.9885556505719626e-05 6.0669151069365315e-05
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6.1462998863940171e-05 6.2267234051610929e-05 6.3081992550038498e-05 6.3907412055348213e-05
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6.4743632065401103e-05 6.5590793903369166e-05 6.6449040741619321e-05 6.7318517625909957e-05
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6.8199371499903948e-05 6.9091751230002528e-05 6.9995807630504110e-05 7.0911693489091970e-05
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7.1839563592656161e-05 7.2779574753452638e-05 7.3731885835604877e-05 7.4696657781952365e-05
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7.5674053641250263e-05 7.6664238595725069e-05 7.7667379988990902e-05 7.8683647354330723e-05
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7.9713212443348206e-05 8.0756249254993704e-05 8.1812934064970982e-05 8.2883445455527919e-05
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8.3967964345637460e-05 8.5066674021573338e-05 8.6179760167885727e-05 8.7307410898782674e-05
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8.8449816789921675e-05 8.9607170910617199e-05 9.0779668856470365e-05 9.1967508782424674e-05
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9.3170891436254773e-05 9.4390020192493330e-05 9.5625101086801805e-05 9.6876342850790942e-05
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9.8143956947296942e-05 9.9428157606119125e-05 1.0072916186022538e-04 1.0204718958243125e-04
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1.0338246352255865e-04 1.0473520934508165e-04 1.0610565566726388e-04 1.0749403409779559e-04
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1.0890057927593605e-04 1.1032552891116801e-04 1.1176912382337153e-04 1.1323160798352244e-04
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1.1471322855492474e-04 1.1621423593498137e-04 1.1773488379751217e-04 1.1927542913562513e-04
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1.2083613230514909e-04 1.2241725706863430e-04 1.2401907063992903e-04 1.2564184372933928e-04
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1.2728585058937954e-04 1.2895136906112219e-04 1.3063868062115276e-04 1.3234807042914099e-04
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1.3407982737603298e-04 1.3583424413287444e-04 1.3761161720027303e-04 1.3941224695850744e-04
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1.4123643771829253e-04 1.4308449777220835e-04 1.4495673944680258e-04 1.4685347915537443e-04
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1.4877503745144898e-04 1.5072173908295183e-04 1.5269391304709198e-04 1.5469189264596337e-04
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1.5671601554287365e-04 1.5876662381940991e-04 1.6084406403325159e-04 1.6294868727673948e-04
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2.0324971561993353e-04 2.0590921118973944e-04 2.0860350590632009e-04 2.1133305511189545e-04
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7.4578350421878128e-04 7.5554198245061791e-04 7.6542814907575149e-04 7.7544367487987194e-04
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1.1908651625033987e-03 1.2064474751981736e-03 1.2222336803877180e-03 1.2382264459782823e-03
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1.3213845260568902e-03 1.3386746673116486e-03 1.3561910477713590e-03 1.3739366277460074e-03
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1.5444688584127816e-03 1.5646780285664685e-03 1.5851516330310680e-03 1.6058931318944649e-03
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1.6269060305193325e-03 1.6481938801355515e-03 1.6697602784403742e-03 1.6916088702064445e-03
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1.7137433478977729e-03 1.7361674522937704e-03 1.7588849731214520e-03 1.7818997496959076e-03
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1.8052156715691551e-03 1.8288366791874866e-03 1.8527667645574098e-03 1.8770099719203060e-03
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2.4662038616445662e-03 2.4984738120564344e-03 2.5311660104891491e-03 2.5642859820020568e-03
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2.5978393239491711e-03 2.6318317069251450e-03 2.6662688757236003e-03 2.7011566503080315e-03
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2.8825636956515905e-03 2.9202816592653930e-03 2.9584931574301661e-03 2.9972046479800419e-03
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3.0364226732490646e-03 3.0761538611768459e-03 3.1164049264287086e-03 3.1571826715304846e-03
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3.1984939880181479e-03 3.2403458576025115e-03 3.2827453533491478e-03 3.3256996408737539e-03
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3.3692159795531513e-03 3.4133017237521534e-03 3.4579643240664586e-03 3.5032113285818197e-03
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3.5490503841496932e-03 3.5954892376795708e-03 3.6425357374482293e-03 3.6901978344261043e-03
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3.7384835836210273e-03 3.7874011454395316e-03 3.8369587870659971e-03 3.8871648838598089e-03
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3.9380279207708226e-03 3.9895564937733339e-03 4.0417593113188230e-03 4.0946451958077026e-03
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4.1482230850803260e-03 4.2025020339275035e-03 4.2574912156207725e-03 4.3131999234627223e-03
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4.3696375723575719e-03 4.4268137004023090e-03 4.4847379704986579e-03 4.5434201719861322e-03
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4.6028702222964514e-03 4.6630981686296147e-03 4.7241141896519059e-03 4.7859285972160952e-03
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4.8485518381041828e-03 4.9119944957929347e-03 4.9762672922424962e-03 5.0413810897084466e-03
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5.1073468925775314e-03 5.1741758492274414e-03 5.2418792539109102e-03 5.3104685486644737e-03
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5.3799553252421861e-03 5.4503513270746790e-03 5.5216684512538099e-03 5.5939187505433087e-03
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5.6671144354157174e-03 5.7412678761159909e-03 5.8163916047520997e-03 5.8924983174129877e-03
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5.9696008763142402e-03 6.0477123119718123e-03 6.1268458254042464e-03 6.2070147903636628e-03
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6.2882327555959447e-03 6.3705134471305231e-03 6.4538707706001059e-03 6.5383188135907568e-03
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6.6238718480227370e-03 6.7105443325624929e-03 6.7983509150661928e-03 6.8873064350552680e-03
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6.9774259262243270e-03 7.0687246189818651e-03 7.1612179430242603e-03 7.2549215299434174e-03
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7.3498512158685515e-03 7.4460230441425208e-03 7.5434532680332140e-03 7.6421583534803470e-03
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7.7421549818782942e-03 7.8434600528952559e-03 7.9460906873293508e-03 8.0500642300020721e-03
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8.1553982526895909e-03 8.2621105570924516e-03 8.3702191778440866e-03 8.4797423855587119e-03
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8.5906986899191001e-03 8.7031068428047760e-03 8.8169858414611224e-03 8.9323549317099574e-03
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9.0492336112021187e-03 9.1676416327126226e-03 9.2875990074789295e-03 9.4091260085828882e-03
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9.5322431743769340e-03 9.6569713119551027e-03 9.7833315006695138e-03 9.9113450956928150e-03
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1.0041033731627251e-02 1.0172419326160960e-02 1.0305524083772137e-02 1.0440370499481613e-02
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1.0576981362654591e-02 1.0715379760852111e-02 1.0855589083732844e-02 1.0997633027006076e-02
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1.1141535596436308e-02 1.1287321111900268e-02 1.1435014211497055e-02 1.1584639855712026e-02
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1.1736223331635178e-02 1.1889790257234717e-02 1.2045366585686595e-02 1.2202978609760579e-02
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1.2362652966263887e-02 1.2524416640542796e-02 1.2688296971043286e-02 1.2854321653931255e-02
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1.3022518747773267e-02 1.3192916678278505e-02 1.3365544243102791e-02 1.3540430616715463e-02
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1.3717605355329881e-02 1.3897098401898582e-02 1.4078940091173638e-02 1.4263161154833346e-02
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1.4449792726675917e-02 1.4638866347881209e-02 1.4830413972341205e-02 1.5024467972060347e-02
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1.5221061142626472e-02 1.5420226708753282e-02 1.5621998329895501e-02 1.5826410105937345e-02
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1.6033496582955477e-02 1.6243292759057403e-02 1.6455834090296214e-02 1.6671156496662766e-02
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1.6889296368156215e-02 1.7110290570934057e-02 1.7334176453542523e-02 1.7560991853228652e-02
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</PP_LOCAL>
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<PP_NONLOCAL>
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<PP_BETA>
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1 0 Beta L
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1161
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</PP_BETA>
|
|
<PP_BETA>
|
|
2 2 Beta L
|
|
1161
|
|
-1.2355043696408042e-10 -1.2846409762766343e-10 -1.3357317695436675e-10 -1.3888544683907435e-10
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</PP_BETA>
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<PP_DIJ>
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|
2 Number of nonzero Dij
|
|
1 1 3.9290033688417181e-01
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|
2 2 -1.5113737550027204e-01
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</PP_DIJ>
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|
</PP_NONLOCAL>
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<PP_PSWFC>
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|
S 0 2.00 Wavefunction
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1.7731257007390820e-05 1.7963268169866969e-05 1.8198315168282857e-05 1.8436437726174942e-05
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5.5663760840473739e-05 5.6392114275574231e-05 5.7129998138957725e-05 5.7877537135817319e-05
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P 1 6.00 Wavefunction
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7.0370934555243427e-09 7.2224571715333868e-09 7.4127035436290207e-09 7.6079611856033502e-09
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1.0926032317836096e+00 1.0787489457005774e+00 1.0644235460469136e+00 1.0496496422474566e+00
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1.0344501818830549e+00 1.0188484058677092e+00 1.0028678037381811e+00 9.8653206914974600e-01
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9.6986505566659520e-01 9.5289073293032545e-01 9.3563314328498493e-01 9.1811635893236665e-01
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9.0036443968668523e-01 8.8240139139347773e-01 8.6425112507355728e-01 8.4593741684915247e-01
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8.2748386870600243e-01 8.0891387014214622e-01 7.9025056075145883e-01 7.7151679378763827e-01
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7.5273510075232297e-01 7.3392765704930363e-01 7.1511624874537960e-01 6.9632224047722580e-01
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6.7756654454272658e-01 6.5886959121446720e-01 6.4025130031251021e-01 6.2173105407309359e-01
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4.6236163116995954e-01 4.4575269645306681e-01 4.2941308266260486e-01 4.1335411434426339e-01
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2.0104375554682412e-02 1.8361788795060608e-02 1.6746494908236143e-02 1.5251395524315517e-02
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1.3869604137069176e-02 1.2594454283607776e-02 1.1419506409137791e-02 1.0338553446072117e-02
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9.3456251430591754e-03 8.4349911853426173e-03 7.6011631532356856e-03 6.8388953703559354e-03
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6.1431846975905854e-03 5.5092693325282088e-03 4.9326266772836700e-03 4.4089703402504484e-03
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3.9342463393345455e-03 3.5046285756595735e-03 3.1165136475920243e-03 2.7665150752330323e-03
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2.4514570052777424e-03 2.1683674653800284e-03 1.9144712359076628e-03 1.6871824052640551e-03
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1.4840966728239986e-03 1.3029834610217012e-03 1.1417778952819144e-03 9.9857270734260016e-04
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8.7161011412535054e-04 7.5927372071308240e-04 6.6008049223886367e-04 5.7267283562000991e-04
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7.4069019375024871e-05 6.2263095502669639e-05 5.2209261809672115e-05 4.3668991455572422e-05
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2.0006758872233827e-07 1.5475827241971647e-07 1.1928405606955066e-07 9.1609818148034306e-08
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2.3146075623286754e-08 1.7377294158554025e-08 1.2994760379134197e-08 9.6786146370193365e-09
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5.6493032173365281e-10 4.0301485515031987e-10 2.8617893967672952e-10 2.0226389756863340e-10
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1.4227757373534915e-10 9.9601262620614384e-11 6.9386682808782180e-11 4.8099714669616532e-11
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4.1683088883901508e-14 2.6123550369274835e-14 1.6268943495919589e-14 1.0067212404928977e-14
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6.1895059888441387e-15 3.7808712474696963e-15 2.2948842347542422e-15 1.3846928652671344e-15
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D 2 6.00 Wavefunction
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1.4991459176034311e-12 1.5587676755153102e-12 1.6207606195557125e-12 1.6852190529424753e-12
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1.7522410293779231e-12 1.8219285022074539e-12 1.8943874795102186e-12 1.9697281853578434e-12
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1.8190428098816568e-11 1.8913870203313276e-11 1.9666083948936347e-11 2.0448213597683995e-11
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4.6381259817702269e-11 4.8225864863506057e-11 5.0143830738117593e-11 5.2138075036776173e-11
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5.4211631388867562e-11 5.6367654072656635e-11 5.8609422813549640e-11 6.0940347773185350e-11
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6.3363974736945271e-11 6.5883990507772806e-11 6.8504228514507615e-11 7.1228674643265630e-11
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7.4061473300735875e-11 7.7006933718616887e-11 8.0069536508784673e-11 8.3253940479160690e-11
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8.6564989720651770e-11 9.0007720975939969e-11 9.3587371301332266e-11 9.7309386033326427e-11
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1.0117942707200914e-10 1.0520338149389078e-10 1.0938737050727394e-10 1.1373775876378306e-10
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1.1826116404021673e-10 1.2296446730545074e-10 1.2785482318770871e-10 1.3293967085811741e-10
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1.3822674534710900e-10 1.4372408931087869e-10 1.4944006526580240e-10 1.5538336830941928e-10
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1.6156303934733636e-10 1.6798847884617073e-10 1.7466946113345279e-10 1.8161614926624303e-10
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1.8883911049107974e-10 1.9634933231877545e-10 2.0415823923851453e-10 2.1227771009667872e-10
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2.2072009616683338e-10 2.2949823993836804e-10 2.3862549465236595e-10 2.4811574461442386e-10
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2.5798342631532370e-10 2.6824355039167777e-10 2.7891172445996139e-10 2.9000417685866193e-10
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3.0153778133466467e-10 3.1353008271142422e-10 3.2599932357797070e-10 3.3896447203934845e-10
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3.5244525057069940e-10 3.6646216601888600e-10 3.8103654079728884e-10 3.9619054532123735e-10
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4.1194723173340363e-10 4.2833056897047557e-10 4.4536547922443728e-10 4.6307787585393666e-10
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4.8149470280339482e-10 5.0064397558983258e-10 5.2055482391975735e-10 5.4125753600093810e-10
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5.6278360461647784e-10 5.8516577503126531e-10 6.0843809480368834e-10 6.3263596557837235e-10
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6.5779619693873160e-10 6.8395706240126832e-10 7.1115835763676752e-10 7.3944146100697801e-10
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7.6884939650885869e-10 7.9942689922213025e-10 8.3122048335970854e-10 8.6427851302451634e-10
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8.9865127578032237e-10 9.3439105914850801e-10 9.7155223014714822e-10 1.0101913179933695e-09
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1.0503671000948167e-09 1.0921406914610275e-09 1.1355756376707059e-09 1.1807380115363598e-09
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1.2276965136132922e-09 1.2765225767058773e-09 1.3272904745300702e-09 1.3800774346974675e-09
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1.4349637561927583e-09 1.4920329315232914e-09 1.5513717737265634e-09 1.6130705484288104e-09
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1.6772231111556231e-09 1.7439270501034248e-09 1.8132838345889994e-09 1.8853989694028880e-09
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1.9603821553014738e-09 2.0383474558818391e-09 2.1194134710932881e-09 2.2037035176494498e-09
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2.2913458166153948e-09 2.3824736884551439e-09 2.4772257558362212e-09 2.5757461544998021e-09
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2.6781847525171642e-09 2.7846973782660479e-09 2.8954460574736082e-09 3.0105992596866333e-09
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3.1303321545438964e-09 3.2548268782404745e-09 3.3842728105894004e-09 3.5188668631020608e-09
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3.6588137785255721e-09 3.8043264422927682e-09 3.9556262063585994e-09 4.1129432259154746e-09
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4.2765168094998060e-09 4.4465957830222877e-09 4.6234388682756436e-09 4.8073150764956596e-09
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4.9985041175740772e-09 5.1972968255459111e-09 5.4039956009983311e-09 5.6189148710741564e-09
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5.8423815677696150e-09 6.0747356252539812e-09 6.3163304969675497e-09 6.5675336932844861e-09
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6.8287273405585500e-09 7.1003087624018716e-09 7.3826910840811347e-09 7.6763038609504341e-09
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7.9815937318768602e-09 8.2990250986525295e-09 8.6290808324267820e-09 8.9722630082329521e-09
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9.3290936687269650e-09 9.7001156182997511e-09 1.0085893248771112e-08 1.0487013397921185e-08
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1.0904086242165287e-08 1.1337746224730312e-08 1.1788653020744028e-08 1.2257492540705720e-08
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1.2744977973864339e-08 1.3251850873091213e-08 1.3778882282897729e-08 1.4326873912313511e-08
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1.4896659354409365e-08 1.5489105354319782e-08 1.6105113127694155e-08 1.6745619731581639e-08
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1.7411599489835327e-08 1.8104065475203654e-08 1.8824071050363331e-08 1.9572711470238288e-08
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2.0351125548041148e-08 2.1160497387571904e-08 2.2002058184408525e-08 2.2877088098729335e-08
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2.3786918202615598e-08 2.4732932504796440e-08 2.5716570055915725e-08 2.6739327137523039e-08
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2.7802759538118592e-08 2.8908484919713617e-08 3.0058185278505981e-08 3.1253609503413665e-08
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3.2496576036358208e-08 3.3788975638343578e-08 3.5132774265538339e-08 3.6530016059735366e-08
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