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C60 jastrow optimization problem
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| <?xml version="1.0" encoding="UTF-8"?> | |
| <pseudo version="0.5"> | |
| <header symbol="C" atomic-number="6" zval="4" relativistic="no" | |
| polarized="no" creator="ppconvert" flavor="Troullier-Martins" | |
| core-corrections="no" xc-functional-type="GGA" | |
| xc-functional-parametrization="Perdew-Burke-Ernzerhof"/> | |
| <grid type="linear" units="bohr" ri="0" rf="1.00000000000000e+01" | |
| npts="10001"/> | |
| <semilocal units="hartree" format="r*V" npots-down="2" npots-up="0" | |
| l-local="1"> | |
| <vps principal-n="0" l="s" spin="-1" cutoff="1.405" occupation="2"> | |
| <radfunc> | |
| <grid type="linear" units="bohr" ri="0" rf="10" npts="10001"/> | |
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| </data> | |
| </radfunc> | |
| </vps> | |
| <vps principal-n="0" l="p" spin="-1" cutoff="1.405" occupation="2"> | |
| <radfunc> | |
| <grid type="linear" units="bohr" ri="0" rf="10" npts="10001"/> | |
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| -4.00000000000000e+00 -4.00000000000000e+00 | |
| </data> | |
| </radfunc> | |
| </vps> | |
| </semilocal> | |
| <pseudowave-functions units="electrons/bohr^(-3/2)" | |
| format="u_n,l (r) = 1/r R_n,l (r)" n-pseudowave-functions-down="2" | |
| n-pseudowave-functions-up="0"> | |
| <pswf principal-n="0" l="s" spin="-1"> | |
| <radfunc> | |
| <grid type="linear" units="bohr" ri="0" rf="10" npts="10001"/> | |
| <data> | |
| 1.01416834043114e-19 1.95732355051575e-04 3.91476307030999e-04 | |
| 5.87243452867283e-04 7.83045389489435e-04 9.78893713826466e-04 | |
| 1.17480002333167e-03 1.37077591755550e-03 1.56683299657267e-03 | |
| 1.76298286045792e-03 1.95923710928598e-03 2.15560734414597e-03 | |
| 2.35210517018456e-03 2.54874219356284e-03 2.74553002044187e-03 | |
| 2.94248025698272e-03 3.13960451090040e-03 3.33691439612570e-03 | |
| 3.53442152814336e-03 3.73213752243810e-03 3.93007399449465e-03 | |
| 4.12824256185352e-03 4.32665485027828e-03 4.52532248758828e-03 | |
| 4.72425710160286e-03 4.92347032014136e-03 5.12297377360749e-03 | |
| 5.32277910274238e-03 5.52289795087152e-03 5.72334196132040e-03 | |
| 5.92412277741450e-03 6.12525204557095e-03 6.32674142457337e-03 | |
| 6.52860257629703e-03 6.73084716261718e-03 6.93348684540908e-03 | |
| 7.13653329013409e-03 7.33999817659801e-03 7.54389318819277e-03 | |
| 7.74823000831025e-03 7.95302032034238e-03 8.15827581172960e-03 | |
| 8.36400818610649e-03 8.57022915115616e-03 8.77695041456171e-03 | |
| 8.98418368400627e-03 9.19194067164401e-03 9.40023310751336e-03 | |
| 9.60907272612381e-03 9.81847126198486e-03 1.00284404496060e-02 | |
| 1.02389920283392e-02 1.04501377569060e-02 1.06618893988707e-02 | |
| 1.08742587177973e-02 1.10872574772500e-02 1.13008974459469e-02 | |
| 1.15151904132219e-02 1.17301481735629e-02 1.19457825214578e-02 | |
| 1.21621052513947e-02 1.23791281632588e-02 1.25968630785252e-02 | |
| 1.28153218240662e-02 1.30345162267543e-02 1.32544581134620e-02 | |
| 1.34751593166273e-02 1.36966316909506e-02 1.39188870966980e-02 | |
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| 1.61871201874498e-02 1.64187731519960e-02 1.66513519119891e-02 | |
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| 1.75911638237174e-02 1.78285508211461e-02 1.80669353545836e-02 | |
| 1.83063294122747e-02 1.85467449878288e-02 1.87881940748550e-02 | |
| 1.90306886669627e-02 1.92742407628308e-02 1.95188623814170e-02 | |
| 1.97645655467486e-02 2.00113622828530e-02 2.02592646137576e-02 | |
| 2.05082845681578e-02 2.07584341934222e-02 2.10097255415872e-02 | |
| 2.12621706646896e-02 2.15157816147660e-02 2.17705704480090e-02 | |
| 2.20265492372359e-02 2.22837300594200e-02 2.25421249915346e-02 | |
| 2.28017461105532e-02 2.30626054969788e-02 2.33247152454342e-02 | |
| 2.35880874540720e-02 2.38527342210446e-02 2.41186676445046e-02 | |
| 2.43858998253909e-02 2.46544428757873e-02 2.49243089105640e-02 | |
| 2.51955100445909e-02 2.54680583927383e-02 2.57419660717987e-02 | |
| 2.60172452062544e-02 2.62939079225101e-02 2.65719663469706e-02 | |
| 2.68514326060407e-02 2.71323188270611e-02 2.74146371411161e-02 | |
| 2.76983996802261e-02 2.79836185764116e-02 2.82703059616929e-02 | |
| 2.85584739679149e-02 2.88481347262213e-02 2.91393003675804e-02 | |
| 2.94319830229604e-02 2.97261948233296e-02 3.00219478982430e-02 | |
| 3.03192543716036e-02 3.06181263659009e-02 3.09185760036247e-02 | |
| 3.12206154072647e-02 3.15242566965319e-02 3.18295119800231e-02 | |
| 3.21363933635566e-02 3.24449129529507e-02 3.27550828540235e-02 | |
| 3.30669151683207e-02 3.33804219802977e-02 3.36956153701376e-02 | |
| 3.40125074180230e-02 3.43311102041370e-02 3.46514358027669e-02 | |
| 3.49734962646185e-02 3.52973036345021e-02 3.56228699572279e-02 | |
| 3.59502072776062e-02 3.62793276328003e-02 3.66102430293857e-02 | |
| 3.69429654662910e-02 3.72775069424446e-02 3.76138794567753e-02 | |
| 3.79520949986849e-02 3.82921655194691e-02 3.86341029608971e-02 | |
| 3.89779192647380e-02 3.93236263727609e-02 3.96712362152020e-02 | |
| 4.00207606761659e-02 4.03722116282243e-02 4.07256009439489e-02 | |
| 4.10809404959112e-02 4.14382421430186e-02 4.17975176895212e-02 | |
| 4.21587789260046e-02 4.25220376430546e-02 4.28873056312569e-02 | |
| 4.32545946652785e-02 4.36239164561125e-02 4.39952826988331e-02 | |
| 4.43687050885149e-02 4.47441953202320e-02 4.51217650707666e-02 | |
| 4.55014259437319e-02 4.58831895244487e-02 4.62670673982379e-02 | |
| 4.66530711504203e-02 4.70412123455342e-02 4.74315024649869e-02 | |
| 4.78239529694032e-02 4.82185753194080e-02 4.86153809756260e-02 | |
| 4.90143813752972e-02 4.94155878621228e-02 4.98190117564194e-02 | |
| 5.02246643785033e-02 5.06325570486912e-02 5.10427010612048e-02 | |
| 5.14551076058872e-02 5.18697878464868e-02 5.22867529467520e-02 | |
| 5.27060140704310e-02 5.31275823523662e-02 5.35514688117747e-02 | |
| 5.39776844389672e-02 5.44062402242549e-02 5.48371471579484e-02 | |
| 5.52704161985450e-02 5.57060581772865e-02 5.61440838936009e-02 | |
| 5.65845041469163e-02 5.70273297366607e-02 5.74725714274508e-02 | |
| 5.79202398446572e-02 5.83703455788393e-02 5.88228992205562e-02 | |
| 5.92779113603672e-02 5.97353925509413e-02 6.01953531933857e-02 | |
| 6.06578036509174e-02 6.11227542867535e-02 6.15902154641108e-02 | |
| 6.20601975051621e-02 6.25327105679029e-02 6.30077647692844e-02 | |
| 6.34853702262578e-02 6.39655370557744e-02 6.44482753305210e-02 | |
| 6.49335949461269e-02 6.54215057539572e-02 6.59120176053767e-02 | |
| 6.64051403517504e-02 6.69008837969034e-02 6.73992575545014e-02 | |
| 6.79002711906700e-02 6.84039342715350e-02 6.89102563632221e-02 | |
| 6.94192469809912e-02 6.99309154366384e-02 7.04452709910939e-02 | |
| 7.09623229052880e-02 7.14820804401508e-02 7.20045528023879e-02 | |
| 7.25297489818067e-02 7.30576779139899e-02 7.35883485345202e-02 | |
| 7.41217697789802e-02 7.46579505253375e-02 7.51968994210986e-02 | |
| 7.57386250561550e-02 7.62831360203980e-02 7.68304409037190e-02 | |
| 7.73805482349924e-02 7.79334662990252e-02 7.84892033196078e-02 | |
| 7.90477675205301e-02 7.96091671255824e-02 8.01734102941290e-02 | |
| 8.07405049278317e-02 8.13104588639262e-02 8.18832799396484e-02 | |
| 8.24589759922343e-02 8.30375547910940e-02 8.36190238343361e-02 | |
| 8.42033905522434e-02 8.47906623750985e-02 8.53808467331844e-02 | |
| 8.59739509855783e-02 8.65699822065348e-02 8.71689473991033e-02 | |
| 8.77708535663329e-02 8.83757077112725e-02 8.89835167624190e-02 | |
| 8.95942873500585e-02 9.02080260299247e-02 9.08247393577513e-02 | |
| 9.14444338892720e-02 9.20671161023657e-02 9.26927921634918e-02 | |
| 9.33214681612549e-02 9.39531501842597e-02 9.45878443211108e-02 | |
| 9.52255565793119e-02 9.58662926419639e-02 9.65100581110665e-02 | |
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| </radfunc> | |
| </pswf> | |
| <pswf principal-n="0" l="p" spin="-1"> | |
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