mirror of https://github.com/QMCPACK/qmcpack.git
13381 lines
978 KiB
XML
13381 lines
978 KiB
XML
<?xml version="1.0" encoding="UTF-8"?>
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<pseudo version="0.5">
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<header symbol="Be" atomic-number="4" zval="2" relativistic="no"
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polarized="no" creator="ppconvert" flavor="Troullier-Martins"
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core-corrections="no" xc-functional-type="GGA"
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xc-functional-parametrization="Perdew-Burke-Ernzerhof"/>
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<grid type="linear" units="bohr" ri="0" rf="1.00000000000000e+01"
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npts="10001"/>
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<semilocal units="hartree" format="r*V" npots-down="2" npots-up="0"
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l-local="0">
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<vps principal-n="-1" l="s" spin="-1" cutoff="1.27962" occupation="0">
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<radfunc>
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<grid type="linear" units="bohr" ri="0" rf="10" npts="10001"/>
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</data>
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</radfunc>
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</vps>
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</semilocal>
|
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<pseudowave-functions units="electrons/bohr^(-3/2)"
|
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format="u_n,l (r) = 1/r R_n,l (r)" n-pseudowave-functions-down="2"
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n-pseudowave-functions-up="0">
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<pswf principal-n="-1" l="s" spin="-1">
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<radfunc>
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<grid type="linear" units="bohr" ri="0" rf="10" npts="10001"/>
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<data>
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5.33151068705043e-02 5.32939014457310e-02 5.32727042543105e-02
|
|
5.32515152932213e-02 5.32303345594420e-02 5.32091620499509e-02
|
|
5.31879977617267e-02 5.31668416917479e-02 5.31456938369928e-02
|
|
5.31245541944401e-02 5.31034227610683e-02 5.30822995338558e-02
|
|
5.30611845097812e-02 5.30400776858230e-02 5.30189790589595e-02
|
|
5.29978886261695e-02 5.29768063844314e-02 5.29557323307236e-02
|
|
5.29346664620247e-02 5.29136087753132e-02 5.28925592675676e-02
|
|
5.28715179357663e-02 5.28504847768880e-02 5.28294597879111e-02
|
|
5.28084429658141e-02 5.27874343075763e-02 5.27664338102189e-02
|
|
5.27454414708259e-02 5.27244572864869e-02 5.27034812542910e-02
|
|
5.26825133713275e-02 5.26615536346858e-02 5.26406020414552e-02
|
|
5.26196585887249e-02 5.25987232735844e-02 5.25777960931228e-02
|
|
5.25568770444296e-02 5.25359661245940e-02 5.25150633307054e-02
|
|
5.24941686598529e-02 5.24732821091260e-02 5.24524036756140e-02
|
|
5.24315333564062e-02 5.24106711485918e-02 5.23898170492603e-02
|
|
5.23689710555008e-02 5.23481331644027e-02 5.23273033730554e-02
|
|
5.23064816785481e-02 5.22856680779701e-02 5.22648625684108e-02
|
|
5.22440651469594e-02 5.22232758107053e-02 5.22024945567377e-02
|
|
5.21817213821461e-02 5.21609562840197e-02 5.21401992594477e-02
|
|
5.21194503055196e-02 5.20987094193245e-02 5.20779765979519e-02
|
|
5.20572518384911e-02 5.20365351380313e-02 5.20158264936618e-02
|
|
5.19951259024721e-02 5.19744333615513e-02 5.19537488679888e-02
|
|
5.19330724188739e-02 5.19124040112959e-02 5.18917436423441e-02
|
|
5.18710913091079e-02 5.18504470086765e-02 5.18298107381392e-02
|
|
5.18091824945854e-02 5.17885622751043e-02 5.17679500767854e-02
|
|
5.17473458967177e-02 5.17267497319908e-02 5.17061615796940e-02
|
|
5.16855814369163e-02 5.16650093007474e-02 5.16444451682764e-02
|
|
5.16238890365926e-02 5.16033409027853e-02 5.15828007639439e-02
|
|
5.15622686171577e-02 5.15417444595159e-02 5.15212282881080e-02
|
|
5.15007201000231e-02 5.14802198923507e-02 5.14597276621799e-02
|
|
5.14392434066002e-02 5.14187671227008e-02 5.13982988075711e-02
|
|
5.13778384583003e-02 5.13573860719778e-02 5.13369416456928e-02
|
|
5.13165051765348e-02 5.12960766615929e-02 5.12756560979565e-02
|
|
5.12552434827150e-02 5.12348388129575e-02 5.12144420857735e-02
|
|
5.11940532982522e-02 5.11736724474830e-02 5.11532995305551e-02
|
|
5.11329345445579e-02 5.11125774865807e-02 5.10922283537127e-02
|
|
5.10718871430434e-02 5.10515538516619e-02 5.10312284766577e-02
|
|
5.10109110151200e-02 5.09906014641381e-02 5.09702998208014e-02
|
|
5.09500060821991e-02 5.09297202454206e-02 5.09094423075551e-02
|
|
5.08891722656920e-02 5.08689101169207e-02 5.08486558583303e-02
|
|
5.08284094870102e-02 5.08081710000497e-02 5.07879403945382e-02
|
|
5.07677176675649e-02 5.07475028162192e-02 5.07272958375903e-02
|
|
5.07070967287676e-02 5.06869054868403e-02 5.06667221088979e-02
|
|
5.06465465920295e-02 5.06263789333245e-02 5.06062191298723e-02
|
|
5.05860671787621e-02 5.05659230770831e-02 5.05457868219249e-02
|
|
5.05256584103766e-02 5.05055378395275e-02 5.04854251064671e-02
|
|
5.04653202082845e-02 5.04452231420690e-02 5.04251339049101e-02
|
|
5.04050524938970e-02 5.03849789061190e-02 5.03649131386655e-02
|
|
5.03448551886257e-02 5.03248050530889e-02 5.03047627291444e-02
|
|
5.02847282138817e-02 5.02647015043899e-02 5.02446825977584e-02
|
|
5.02246714910765e-02 5.02046681814335e-02 5.01846726659187e-02
|
|
5.01646849416469e-02 5.01447050058055e-02 5.01247328555949e-02
|
|
5.01047684882154e-02 5.00848119008674e-02 5.00648630907512e-02
|
|
5.00449220550672e-02 5.00249887910158e-02 5.00050632957972e-02
|
|
4.99851455666119e-02 4.99652356006602e-02 4.99453333951424e-02
|
|
4.99254389472589e-02 4.99055522542102e-02 4.98856733131964e-02
|
|
4.98658021214180e-02 4.98459386760753e-02 4.98260829743687e-02
|
|
4.98062350134985e-02 4.97863947906651e-02 4.97665623030688e-02
|
|
4.97467375479100e-02 4.97269205223891e-02 4.97071112237064e-02
|
|
4.96873096490622e-02 4.96675157956569e-02 4.96477296606909e-02
|
|
4.96279512413645e-02 4.96081805348781e-02 4.95884175384319e-02
|
|
4.95686622492265e-02 4.95489146644621e-02 4.95291747813391e-02
|
|
4.95094425970578e-02 4.94897181088185e-02 4.94700013138218e-02
|
|
4.94502922092678e-02 4.94305907923570e-02 4.94108970602897e-02
|
|
4.93912110102662e-02 4.93715326394870e-02 4.93518619451523e-02
|
|
4.93321989244625e-02 4.93125435746180e-02 4.92928958928191e-02
|
|
4.92732558762663e-02 4.92536235221597e-02 4.92339988276998e-02
|
|
4.92143817900870e-02 4.91947724065216e-02 4.91751706742039e-02
|
|
4.91555765903343e-02 4.91359901521132e-02 4.91164113567409e-02
|
|
4.90968402014177e-02 4.90772766833441e-02 4.90577207997204e-02
|
|
4.90381725477468e-02 4.90186319246238e-02 4.89990989275518e-02
|
|
4.89795735537310e-02 4.89600558003620e-02 4.89405456646449e-02
|
|
4.89210431437801e-02 4.89015482349680e-02 4.88820609354090e-02
|
|
4.88625812423034e-02 4.88431091528516e-02 4.88236446642538e-02
|
|
4.88041877737106e-02 4.87847384784221e-02 4.87652967755889e-02
|
|
4.87458626624112e-02 4.87264361360893e-02 4.87070171938237e-02
|
|
4.86876058328147e-02 4.86682020502626e-02 4.86488058433678e-02
|
|
4.86294172093307e-02 4.86100361453516e-02 4.85906626486309e-02
|
|
4.85712967163688e-02 4.85519383457658e-02 4.85325875340223e-02
|
|
4.85132442783385e-02 4.84939085759149e-02 4.84745804239517e-02
|
|
4.84552598196494e-02 4.84359467602083e-02 4.84166412428286e-02
|
|
4.83973432647109e-02 4.83780528230555e-02 4.83587699150626e-02
|
|
4.83394945379328e-02 4.83202266888662e-02 4.83009663650633e-02
|
|
4.82817135637244e-02 4.82624682820499e-02 4.82432305172401e-02
|
|
4.82240002664954e-02 4.82047775270161e-02 4.81855622960026e-02
|
|
4.81663545706553e-02 4.81471543481744e-02 4.81279616257604e-02
|
|
4.81087764006136e-02 4.80895986699344e-02 4.80704284309231e-02
|
|
4.80512656807800e-02 4.80321104167056e-02 4.80129626359001e-02
|
|
4.79938223355639e-02 4.79746895128974e-02 4.79555641651010e-02
|
|
4.79364462893749e-02 4.79173358829196e-02 4.78982329429354e-02
|
|
4.78791374666227e-02 4.78600494511817e-02 4.78409688938129e-02
|
|
4.78218957917166e-02 4.78028301420931e-02 4.77837719421429e-02
|
|
4.77647211890662e-02 4.77456778800635e-02 4.77266420123350e-02
|
|
4.77076135830812e-02 4.76885925895023e-02 4.76695790287990e-02
|
|
4.76505728982042e-02 4.76315741950201e-02 4.76125829165580e-02
|
|
4.75935990601291e-02 4.75746226230445e-02 4.75556536026154e-02
|
|
4.75366919961531e-02 4.75177378009688e-02 4.74987910143736e-02
|
|
4.74798516336787e-02 4.74609196561954e-02 4.74419950792348e-02
|
|
4.74230779001081e-02 4.74041681161265e-02 4.73852657246013e-02
|
|
4.73663707228436e-02 4.73474831081646e-02 4.73286028778755e-02
|
|
4.73097300292875e-02 4.72908645597118e-02
|
|
</data>
|
|
</radfunc>
|
|
</pswf>
|
|
</pseudowave-functions>
|
|
</pseudo>
|