/usr/share/espresso/pseudo/Ni.rel-pbe-nd-rrkjus.UPF is in quantum-espresso-data 5.1+dfsg-4.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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21306 21307 21308 21309 21310 21311 21312 21313 21314 21315 21316 21317 21318 21319 21320 21321 21322 21323 21324 21325 21326 21327 21328 21329 21330 21331 21332 21333 21334 21335 21336 21337 21338 21339 21340 21341 21342 21343 21344 21345 21346 21347 21348 21349 21350 21351 21352 21353 21354 21355 21356 21357 21358 21359 21360 21361 21362 21363 21364 21365 21366 21367 21368 21369 21370 21371 21372 21373 21374 21375 21376 21377 21378 21379 21380 21381 21382 21383 21384 21385 21386 21387 21388 21389 21390 21391 21392 21393 21394 21395 21396 21397 21398 | <PP_INFO>
Generated using "atomic" code by A. Dal Corso (espresso distribution)
Author: anonymous Generation date: 2Sep2007
Ni
2 The Pseudo was generated with a Fully-Relativistic Calculation
-1 1.7000000E+00 L component and cutoff radius for Local Potential
nl pn l occ Rcut Rcut US E pseu
4S 1 0 1.00 2.00000000000 2.50000000000 -0.33011621065
4S 1 0 0.00 2.00000000000 2.50000000000 0.10000000000
4P 2 1 0.00 2.40000000000 2.60000000000 -0.05696910468
4P 2 1 0.00 2.40000000000 2.60000000000 0.30000000000
4P 2 1 0.00 2.40000000000 2.60000000000 -0.05454257888
4P 2 1 0.00 2.40000000000 2.60000000000 0.30000000000
3D 3 2 4.00 1.60000000000 2.50000000000 -0.35045629533
3D 3 2 0.00 1.60000000000 2.50000000000 -0.25000000000
3D 3 2 5.00 1.60000000000 2.50000000000 -0.33442538620
3D 3 2 0.00 1.60000000000 2.50000000000 -0.25000000000
</PP_INFO>
<PP_HEADER>
0 Version Number
Ni Element
US Ultrasoft pseudopotential
T Nonlinear Core Correction
SLA PW PBX PBC PBE Exchange-Correlation functional
10.00000000000 Z valence
-90.30524855311 Total energy
23.557 371.902 Suggested cutoff for wfc and rho
2 Max angular momentum component
1195 Number of points in mesh
3 10 Number of Wavefunctions, Number of Projectors
Wavefunctions nl l occ
3D 2 4.00
3D 2 5.00
4S 0 1.00
</PP_HEADER>
<PP_MESH>
<PP_R>
3.25672130555E-05 3.29768581668E-05 3.33916559792E-05 3.38116713058E-05
3.42369697748E-05 3.46676178400E-05 3.51036827910E-05 3.55452327639E-05
3.59923367517E-05 3.64450646154E-05 3.69034870946E-05 3.73676758187E-05
3.78377033181E-05 3.83136430357E-05 3.87955693380E-05 3.92835575269E-05
3.97776838516E-05 4.02780255203E-05 4.07846607125E-05 4.12976685909E-05
4.18171293140E-05 4.23431240486E-05 4.28757349825E-05 4.34150453373E-05
4.39611393812E-05 4.45141024426E-05 4.50740209230E-05 4.56409823109E-05
4.62150751952E-05 4.67963892790E-05 4.73850153938E-05 4.79810455137E-05
4.85845727696E-05 4.91956914638E-05 4.98144970849E-05 5.04410863225E-05
5.10755570824E-05 5.17180085021E-05 5.23685409658E-05 5.30272561206E-05
5.36942568921E-05 5.43696475004E-05 5.50535334767E-05 5.57460216797E-05
5.64472203120E-05 5.71572389373E-05 5.78761884975E-05 5.86041813298E-05
5.93413311848E-05 6.00877532434E-05 6.08435641358E-05 6.16088819588E-05
6.23838262950E-05 6.31685182310E-05 6.39630803765E-05 6.47676368834E-05
6.55823134653E-05 6.64072374172E-05 6.72425376350E-05 6.80883446361E-05
6.89447905796E-05 6.98120092868E-05 7.06901362626E-05 7.15793087160E-05
7.24796655820E-05 7.33913475432E-05 7.43144970518E-05 7.52492583517E-05
7.61957775013E-05 7.71542023962E-05 7.81246827922E-05 7.91073703289E-05
8.01024185531E-05 8.11099829431E-05 8.21302209330E-05 8.31632919371E-05
8.42093573747E-05 8.52685806957E-05 8.63411274059E-05 8.74271650929E-05
8.85268634524E-05 8.96403943143E-05 9.07679316703E-05 9.19096517003E-05
9.30657328003E-05 9.42363556104E-05 9.54217030428E-05 9.66219603105E-05
9.78373149560E-05 9.90679568811E-05 1.00314078376E-04 1.01575874150E-04
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1.08126955192E-04 1.09487024858E-04 1.10864202095E-04 1.12258702088E-04
1.13670742732E-04 1.15100544662E-04 1.16548331285E-04 1.18014328822E-04
1.19498766338E-04 1.21001875780E-04 1.22523892011E-04 1.24065052849E-04
1.25625599104E-04 1.27205774615E-04 1.28805826286E-04 1.30426004130E-04
1.32066561303E-04 1.33727754144E-04 1.35409842220E-04 1.37113088358E-04
1.38837758696E-04 1.40584122715E-04 1.42352453290E-04 1.44143026726E-04
1.45956122802E-04 1.47792024820E-04 1.49651019642E-04 1.51533397741E-04
1.53439453241E-04 1.55369483968E-04 1.57323791493E-04 1.59302681181E-04
1.61306462236E-04 1.63335447755E-04 1.65389954769E-04 1.67470304300E-04
1.69576821408E-04 1.71709835238E-04 1.73869679080E-04 1.76056690412E-04
1.78271210961E-04 1.80513586749E-04 1.82784168153E-04 1.85083309954E-04
1.87411371399E-04 1.89768716253E-04 1.92155712854E-04 1.94572734176E-04
1.97020157884E-04 1.99498366393E-04 2.02007746927E-04 2.04548691582E-04
2.07121597387E-04 2.09726866363E-04 2.12364905588E-04 2.15036127262E-04
2.17740948768E-04 2.20479792741E-04 2.23253087130E-04 2.26061265267E-04
2.28904765938E-04 2.31784033443E-04 2.34699517676E-04 2.37651674186E-04
2.40640964253E-04 2.43667854961E-04 2.46732819266E-04 2.49836336077E-04
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2.79584912472E-04 2.83101657745E-04 2.86662638228E-04 2.90268410332E-04
2.93919537465E-04 2.97616590124E-04 3.01360145980E-04 3.05150789973E-04
3.08989114397E-04 3.12875718999E-04 3.16811211069E-04 3.20796205535E-04
3.24831325061E-04 3.28917200142E-04 3.33054469205E-04 3.37243778706E-04
3.41485783234E-04 3.45781145610E-04 3.50130536994E-04 3.54534636986E-04
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3.77400156566E-04 3.82147266147E-04 3.86954087016E-04 3.91821370248E-04
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4S
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<PP_BETA>
2 0 Beta L
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4S
</PP_BETA>
<PP_BETA>
3 1 Beta L
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4P
</PP_BETA>
<PP_BETA>
4 1 Beta L
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4P
</PP_BETA>
<PP_BETA>
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2.40 2.60
4P
</PP_BETA>
<PP_BETA>
6 1 Beta L
915
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2.40 2.60
4P
</PP_BETA>
<PP_BETA>
7 2 Beta L
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3D
</PP_BETA>
<PP_BETA>
8 2 Beta L
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3D
</PP_BETA>
<PP_BETA>
9 2 Beta L
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1.60 2.50
3D
</PP_BETA>
<PP_BETA>
10 2 Beta L
911
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2.24944420113E-09 2.33539996539E-09 2.42464027164E-09 2.51729062882E-09
2.61348134185E-09 2.71334769482E-09 2.81703014132E-09 2.92467450196E-09
3.03643216944E-09 3.15246032148E-09 3.27292214189E-09 3.39798705005E-09
3.52783093920E-09 3.66263642381E-09 3.80259309644E-09 3.94789779435E-09
4.09875487634E-09 4.25537651019E-09 4.41798297103E-09 4.58680295117E-09
4.76207388168E-09 4.94404226638E-09 5.13296402849E-09 5.32910487058E-09
5.53274064826E-09 5.74415775812E-09 5.96365354057E-09 6.19153669799E-09
6.42812772891E-09 6.67375937874E-09 6.92877710781E-09 7.19353957716E-09
7.46841915300E-09 7.75380243041E-09 8.05009077709E-09 8.35770089777E-09
8.67706542035E-09 9.00863350431E-09 9.35287147244E-09 9.71026346667E-09
1.00813121290E-08 1.04665393083E-08 1.08664867946E-08 1.12817170806E-08
1.17128141531E-08 1.21603843142E-08 1.26250570341E-08 1.31074858363E-08
1.36083492167E-08 1.41283515982E-08 1.46682243208E-08 1.52287266707E-08
1.58106469480E-08 1.64148035753E-08 1.70420462488E-08 1.76932571335E-08
1.83693521036E-08 1.90712820309E-08 1.98000341216E-08 2.05566333056E-08
2.13421436773E-08 2.21576699921E-08 2.30043592208E-08 2.38834021622E-08
2.47960351178E-08 2.57435416311E-08 2.67272542922E-08 2.77485566124E-08
2.88088849698E-08 2.99097306296E-08 3.10526418412E-08 3.22392260161E-08
3.34711519881E-08 3.47501523609E-08 3.60780259445E-08 3.74566402852E-08
3.88879342924E-08 4.03739209651E-08 4.19166902233E-08 4.35184118474E-08
4.51813385295E-08 4.69078090422E-08 4.87002515273E-08 5.05611869112E-08
5.24932324502E-08 5.44991054117E-08 5.65816268956E-08 5.87437258023E-08
6.09884429515E-08 6.33189353593E-08 6.57384806784E-08 6.82504818075E-08
7.08584716774E-08 7.35661182201E-08 7.63772295271E-08 7.92957592054E-08
8.23258119381E-08 8.54716492571E-08 8.87376955369E-08 9.21285442171E-08
9.56489642627E-08 9.93039068715E-08 1.03098512437E-07 1.07038117781E-07
1.11128263653E-07 1.15374702530E-07 1.19783406703E-07 1.24360576679E-07
1.29112649898E-07 1.34046309791E-07 1.39168495178E-07 1.44486410026E-07
1.50007533583E-07 1.55739630896E-07 1.61690763731E-07 1.67869301915E-07
1.74283935104E-07 1.80943685006E-07 1.87857918070E-07 1.95036358658E-07
2.02489102724E-07 2.10226632011E-07 2.18259828794E-07 2.26599991188E-07
2.35258849033E-07 2.44248580396E-07 2.53581828696E-07 2.63271720488E-07
2.73331883925E-07 2.83776467925E-07 2.94620162070E-07 3.05878217267E-07
3.17566467199E-07 3.29701350592E-07 3.42299934337E-07 3.55379937494E-07
3.68959756214E-07 3.83058489608E-07 3.97695966617E-07 4.12892773894E-07
4.28670284761E-07 4.45050689272E-07 4.62057025417E-07 4.79713211532E-07
4.98044079934E-07 5.17075411847E-07 5.36833973667E-07 5.57347554604E-07
5.78645005770E-07 6.00756280756E-07 6.23712477761E-07 6.47545883333E-07
6.72290017778E-07 6.97979682307E-07 7.24651007983E-07 7.52341506539E-07
7.81090123139E-07 8.10937291154E-07 8.41924989031E-07 8.74096799337E-07
9.07497970056E-07 9.42175478234E-07 9.78178096048E-07 1.01555645941E-06
1.05436313918E-06 1.09465271512E-06 1.13648185265E-06 1.17990938255E-06
1.22499638372E-06 1.27180626906E-06 1.32040487469E-06 1.37086055256E-06
1.42324426655E-06 1.47762969232E-06 1.53409332090E-06 1.59271456633E-06
1.64766187979E-06 1.71077340403E-06 1.77630305253E-06 1.84434598169E-06
1.91497840090E-06 1.98832971237E-06 2.06447095413E-06 2.14352897461E-06
2.22561616521E-06 2.31082555088E-06 2.39931646806E-06 2.49117476413E-06
2.58655233539E-06 2.69255009010E-06 2.79543474054E-06 2.90224469786E-06
3.01314193780E-06 3.12827661826E-06 3.24780926972E-06 3.37190611935E-06
3.50075295716E-06 3.63451436399E-06 3.77339226629E-06 3.91758152678E-06
4.06726947142E-06 4.22268544863E-06 4.38403542873E-06 4.55154869904E-06
4.72546793901E-06 4.90603664243E-06 5.09349373464E-06 5.28812081972E-06
5.49018508327E-06 5.69996647260E-06 5.91776273578E-06 6.14388884038E-06
6.37865243947E-06 6.62238562806E-06 6.87543804514E-06 7.13815020208E-06
7.41090365814E-06 7.69408249161E-06 7.98808318174E-06 8.29330821755E-06
8.61021106832E-06 8.93921503437E-06 9.28079111667E-06 9.63542042966E-06
1.00035916783E-05 1.03858506837E-05 1.07826934107E-05 1.11947208645E-05
1.16224828611E-05 1.20665864411E-05 1.25276599817E-05 1.30063589900E-05
1.35033458984E-05 1.40193242164E-05 1.45550172950E-05 1.51111803430E-05
1.56885993188E-05 1.62880723483E-05 1.69104638012E-05 1.75566212322E-05
1.82274872459E-05 1.89239792437E-05 1.96470823128E-05 2.03978252639E-05
2.11772556773E-05 2.19864510395E-05 2.28265878559E-05 2.36988079860E-05
2.46043691618E-05 2.55445275148E-05 2.65206101446E-05 2.75339979174E-05
2.85861054305E-05 2.96784167204E-05 3.08124516720E-05 3.19898350722E-05
3.32122003645E-05 3.44812720397E-05 3.57988387077E-05 3.71667552251E-05
3.85869301211E-05 4.00613842404E-05 4.15921695221E-05 4.31814574091E-05
4.48314597728E-05 4.65445092804E-05 4.83230315807E-05 5.01694943592E-05
5.20865206944E-05 5.40768041423E-05 5.61431221624E-05 5.82884081021E-05
6.05156584323E-05 6.28280094186E-05 6.52287271912E-05 6.77211877878E-05
7.03088599170E-05 7.29954238824E-05 7.57846373813E-05 7.86804267227E-05
8.16868615776E-05 8.48081823767E-05 8.80487523651E-05 9.14131715596E-05
9.49061307956E-05 9.85325487522E-05 1.02297538533E-04 1.06206377340E-04
1.10264604900E-04 1.14477867857E-04 1.18852121852E-04 1.23393525724E-04
1.28108435745E-04 1.33003491609E-04 1.38085625608E-04 1.43361917030E-04
1.48839817434E-04 1.54527071855E-04 1.60431008498E-04 1.66566939235E-04
1.72874742782E-04 1.80031736240E-04 1.81553469022E-04 1.92126762144E-04
2.13005412149E-04 2.00163612939E-04 2.26357289188E-04 2.15013021392E-04
2.28027971315E-04 2.43548911207E-04 2.77974122697E-04 2.36586065774E-04
2.70990536404E-04 2.89057995862E-04 2.95760495855E-04 3.01525123006E-04
2.98648178916E-04 3.42893270525E-04 3.39426182577E-04 3.54140198738E-04
3.59062998255E-04 3.75804845213E-04 4.06423301004E-04 3.96399403412E-04
4.35088510002E-04 4.43566867442E-04 4.56055708194E-04 4.67016703571E-04
5.06560083598E-04 5.01941454668E-04 5.38794582519E-04 5.50295199277E-04
5.82991281608E-04 5.81136457938E-04 6.40426153751E-04 6.19774447848E-04
6.80292348075E-04 6.86105621976E-04 7.22137283092E-04 7.46999858698E-04
7.63713938093E-04 8.09204918163E-04 8.53925790215E-04 8.53715661874E-04
9.00550785345E-04 9.30409708215E-04 9.66880754024E-04 1.02676128678E-03
1.02987318835E-03 1.09220486373E-03 1.12726773143E-03 1.16633437780E-03
1.21388949904E-03 1.27284841970E-03 1.29833485652E-03 1.35719460319E-03
1.43650075127E-03 1.44799245042E-03 1.51524517944E-03 1.57895301251E-03
1.65113519682E-03 1.70154368472E-03 1.76690487959E-03 1.82443095111E-03
1.91933348172E-03 1.97812227253E-03 2.05444654606E-03 2.12391449647E-03
2.22142156156E-03 2.30553201531E-03 2.37132005229E-03 2.47604121165E-03
2.58277992242E-03 2.66388162696E-03 2.77677713639E-03 2.87779602806E-03
2.99623569631E-03 3.08617152096E-03 3.23169519669E-03 3.34039406688E-03
3.47492372767E-03 3.59603930801E-03 3.74827013229E-03 3.88386051127E-03
4.04227756318E-03 4.17108057264E-03 4.36445893370E-03 4.49912389517E-03
4.69236385880E-03 4.86210820596E-03 5.05439309620E-03 5.24287831192E-03
5.44441292284E-03 5.65055354064E-03 5.86665021733E-03 6.09444416893E-03
6.32207994491E-03 6.56677268112E-03 6.82026627138E-03 7.06870625726E-03
7.35418738231E-03 7.62785583008E-03 7.91432091917E-03 8.22585712004E-03
8.53489667817E-03 8.86120174749E-03 9.20038462311E-03 9.55036742752E-03
9.91635067329E-03 1.02950664079E-02 1.06888630436E-02 1.10940071209E-02
1.15209195593E-02 1.19590904463E-02 1.24172551110E-02 1.28878580113E-02
1.33839237845E-02 1.38910602643E-02 1.44274245968E-02 1.49702333294E-02
1.55491644270E-02 1.61370686691E-02 1.67575681449E-02 1.73935337366E-02
1.80585136403E-02 1.87494846017E-02 1.94642633642E-02 2.02070682200E-02
2.09785275458E-02 2.17783179153E-02 2.26111175646E-02 2.34732415052E-02
2.43677154758E-02 2.52991292986E-02 2.62649822645E-02 2.72676801346E-02
2.83060334006E-02 2.93868933733E-02 3.05105204666E-02 3.16697924526E-02
3.28823222377E-02 3.41359293688E-02 3.54366847919E-02 3.67905983983E-02
3.81926100883E-02 3.96494641953E-02 4.11628499382E-02 4.27317562940E-02
4.43621010523E-02 4.60539487991E-02 4.78096188972E-02 4.96336765023E-02
5.15253642412E-02 5.34909386946E-02 5.55297111035E-02 5.76472401481E-02
5.98441277214E-02 6.21262704412E-02 6.44941985799E-02 6.69520261004E-02
6.95041059626E-02 7.21529968008E-02 7.49022391454E-02 7.77567597966E-02
8.07186516300E-02 8.37950197528E-02 8.69866902497E-02 9.03003958415E-02
9.37395005125E-02 9.73105418549E-02 1.01015797379E-01 1.04862683266E-01
1.08855420516E-01 1.12999853230E-01 1.17301445980E-01 1.21766812705E-01
1.26401266790E-01 1.31211944900E-01 1.36204400652E-01 1.41387011603E-01
1.46766153511E-01 1.52349015397E-01 1.58143477574E-01 1.64157748957E-01
1.70399891835E-01 1.76878524450E-01 1.83602466884E-01 1.90581292258E-01
1.97823907178E-01 2.05341032292E-01 2.13142472908E-01 2.21238729837E-01
2.29641647106E-01 2.38362029199E-01 2.47411912197E-01 2.56803730610E-01
2.66550480298E-01 2.76664865695E-01 2.87161410252E-01 2.98053797408E-01
3.09357002216E-01 3.21086351733E-01 3.33257919177E-01 3.45887824233E-01
3.58993371375E-01 3.72592406719E-01 3.86702753203E-01 4.01344042446E-01
4.16535568091E-01 4.32297806181E-01 4.48652013863E-01 4.65619978114E-01
4.83224448239E-01 5.01488835154E-01 5.20437731040E-01 5.40096121138E-01
5.60490174029E-01 5.81646947819E-01 6.03594540122E-01 6.26361747858E-01
6.49978792686E-01 6.74476625799E-01 6.99887483890E-01 7.26244541035E-01
7.53582342435E-01 7.81936536077E-01 8.11343878885E-01 8.41842680997E-01
8.73472249564E-01 9.06273437506E-01 9.40288530134E-01 9.75560905291E-01
1.01213591592E+00 1.05006000258E+00 1.08938139956E+00 1.13014980861E+00
1.17241669226E+00 1.21623502573E+00 1.26165976578E+00 1.30874737916E+00
1.35755637473E+00 1.40814698515E+00 1.46058137263E+00 1.51492372438E+00
1.57124014940E+00 1.62959887429E+00 1.69007011772E+00 1.75272627376E+00
1.81764199766E+00 1.88489394213E+00 1.95456120537E+00 2.02672506414E+00
2.10146915828E+00 2.17887942899E+00 2.25904428738E+00 2.34205438100E+00
2.42800301041E+00 2.51698567427E+00 2.60910057000E+00 2.70444814630E+00
2.80313144851E+00 2.90525597490E+00 3.01092957941E+00 3.12026270223E+00
3.23336805788E+00 3.35036078578E+00 3.47135837538E+00 3.59648050634E+00
3.72584913225E+00 3.85958827627E+00 3.99782399614E+00 4.14068421764E+00
4.28829869188E+00 4.44079875707E+00 4.59831720212E+00 4.76098810970E+00
4.92894659532E+00 5.10232859905E+00 5.28127059217E+00 5.46590932920E+00
5.65638149832E+00 5.85282334251E+00 6.05537030552E+00 6.26415659259E+00
6.47931469319E+00 6.70097486153E+00 6.92926459597E+00 7.16430798140E+00
7.40622507003E+00 7.65513117997E+00 7.91113608135E+00 8.17434321567E+00
8.44484878236E+00 8.72274079539E+00 9.00809803511E+00 9.30098897207E+00
9.60147058648E+00 9.90958709631E+00 1.02253686423E+01 1.05488298422E+01
1.08799683195E+01 1.12187630297E+01 1.15651726522E+01 1.19191337198E+01
1.22805587823E+01 1.26493343876E+01 1.30253190188E+01 1.34083408756E+01
1.37981956151E+01 1.41946439561E+01 1.45974091806E+01 1.50061745877E+01
1.54205808019E+01 1.58402230374E+01 1.62646482682E+01 1.66933523294E+01
1.71257769721E+01 1.75613068521E+01 1.79992664999E+01 1.84389172765E+01
1.88794543132E+01 1.93200034970E+01 1.97596184885E+01 2.01972778200E+01
2.06318820998E+01 2.10622513514E+01 2.14871225348E+01 2.19051472838E+01
2.23148899047E+01 2.27148256945E+01 2.31033396142E+01 2.34787254055E+01
2.38391851791E+01 2.41828295633E+01 2.45076784876E+01 2.48116626514E+01
2.50926257955E+01 2.53483278216E+01 2.55764488760E+01 2.57745944720E+01
2.59403017491E+01 2.60710469633E+01 2.61642542997E+01 2.62173061028E+01
2.62275546289E+01 2.61923353855E+01 2.61089821755E+01 2.59748438902E+01
2.57873031572E+01 2.55437968725E+01 2.52418386836E+01 2.48790434450E+01
2.44531536567E+01 2.39620678785E+01 2.34038710870E+01 2.27768668944E+01
2.20796115475E+01 2.13109495593E+01 2.04700507954E+01 1.95564488014E+01
1.85700800879E+01 1.75113240513E+01 1.63810431513E+01 1.51806228959E+01
1.39120111298E+01 1.25777560506E+01 1.11810423115E+01 9.72572449995E+00
8.21635720458E+00 6.65822082802E+00 5.05734220990E+00 3.42050910279E+00
1.75527741600E+00 6.99701726909E-02 -1.62633299089E+00 -3.32381697075E+00
-5.01196416457E+00 -6.67960050896E+00 -8.31495579032E+00 -9.90573941475E+00
-1.14392328098E+01 -1.29023995260E+01 -1.42820140671E+01 -1.55648918556E+01
-1.67382296189E+01 -1.77894645307E+01 -1.87063681937E+01 -1.94772388956E+01
-2.00911140335E+01 -2.05380027723E+01 -2.08091386442E+01 -2.08972514282E+01
-2.07968572316E+01 -2.05045651658E+01 -2.00193984812E+01 -1.93431273862E+01
-1.84806100550E+01 -1.74401376119E+01 -1.62337779861E+01 -1.48777126762E+01
-1.33925594859E+01 -1.18036732744E+01 -1.01414157580E+01 -8.44138427579E+00
-6.74458843279E+00 -5.09756245981E+00 -3.55239999364E+00 -2.16669896223E+00
-1.00338524197E+00 -1.30560740357E-01 3.80203637029E-01 4.41952270985E-01
7.44282978033E-02 -7.33387634766E-03 7.70201147450E-04 -3.52096978513E-05
4.29002956195E-05 3.35982051915E-05 3.31326923246E-05 3.19472468199E-05
3.09770771198E-05 3.01166932431E-05 2.93645028397E-05
1.60 2.50
3D
</PP_BETA>
<PP_DIJ>
15 Number of nonzero Dij
1 1 3.29618166167E-01
1 2 -3.03805162315E-01
2 2 2.80458726174E-01
3 3 4.32548359392E-02
3 4 6.45149604853E-02
4 4 9.63167798653E-02
5 5 4.28615146570E-02
5 6 6.50910333788E-02
6 6 9.88863495494E-02
7 7 3.70139988037E+00
7 8 4.12413793960E+00
8 8 4.58989063133E+00
9 9 3.67374243695E+00
9 10 3.98431632453E+00
10 10 4.31951278681E+00
</PP_DIJ>
<PP_QIJ>
0 nqf. If not zero, Qij's inside rinner are computed using qfcoef's
1 1 0 i j (l(j))
-1.19402001602E-01 Q_int
7.27289262262E-11 7.45700677261E-11 7.64578179433E-11 7.83933567829E-11
8.03778940197E-11 8.24126700538E-11 8.44989566864E-11 8.66380579144E-11
8.88313107455E-11 9.10800860339E-11 9.33857893373E-11 9.57498617950E-11
9.81737810291E-11 1.00659062068E-10 1.03207258292E-10 1.05819962408E-10
1.08498807440E-10 1.11245467754E-10 1.14061660100E-10 1.16949144691E-10
1.19909726299E-10 1.22945255382E-10 1.26057629245E-10 1.29248793223E-10
1.32520741896E-10 1.35875520340E-10 1.39315225398E-10 1.42842006998E-10
1.46458069493E-10 1.50165673040E-10 1.53967135010E-10 1.57864831441E-10
1.61861198520E-10 1.65958734104E-10 1.70159999288E-10 1.74467619997E-10
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</PP_QIJ>
</PP_NONLOCAL>
<PP_PSWFC>
3D 2 4.00 Wavefunction
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1.45431647377E-14 1.50988881062E-14 1.56758467744E-14 1.62748521856E-14
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2.64993738904E-14 2.75119678887E-14 2.85632551260E-14 2.96547141482E-14
3.07878799994E-14 3.19643463808E-14 3.31857678922E-14 3.44538623589E-14
3.57704132476E-14 3.71372721752E-14 3.85563615121E-14 4.00296770866E-14
4.15592909916E-14 4.31473544987E-14 4.47961010839E-14 4.65078495689E-14
4.82850073820E-14 5.01300739442E-14 5.20456441846E-14 5.40344121895E-14
5.60991749916E-14 5.82428365038E-14 6.04684116035E-14 6.27790303724E-14
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3.15318236139E-01 3.20733915165E-01 3.26068940856E-01 3.31311761885E-01
3.36450482347E-01 3.41472886781E-01 3.46366469136E-01 3.51118465907E-01
3.55715893614E-01 3.60145590823E-01 3.64394264872E-01 3.68448543427E-01
3.72295030999E-01 3.75920370480E-01 3.79311309752E-01 3.82454773343E-01
3.85337939085E-01 3.87948319636E-01 3.90273848686E-01 3.92302971570E-01
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3.87999559028E-01 3.85190892314E-01 3.82041988384E-01 3.78562738006E-01
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3.56691712922E-01 3.51544401358E-01 3.46187826339E-01 3.40645574356E-01
3.34942272182E-01 3.29103312484E-01 3.23154536593E-01 3.17121873384E-01
3.11030933875E-01 3.04906561824E-01 2.98772341423E-01 2.92650064172E-01
2.86559158059E-01 2.80516083421E-01 2.74533701162E-01 2.68620620519E-01
2.62780535113E-01 2.57012662107E-01 2.51316600156E-01 2.45692512413E-01
2.40140541519E-01 2.34660810952E-01 2.29253426275E-01 2.23918476283E-01
2.18656034050E-01 2.13466157874E-01 2.08348892123E-01 2.03304574649E-01
1.98332921663E-01 1.93433940023E-01 1.88607625001E-01 1.83853960587E-01
1.79172919693E-01 1.74564464247E-01 1.70028545164E-01 1.65565102214E-01
1.61174063773E-01 1.56855346464E-01 1.52608854695E-01 1.48434480095E-01
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1.28639586512E-01 1.24894829717E-01 1.21221008200E-01 1.17617881451E-01
1.14085188014E-01 1.10622644480E-01 1.07229944533E-01 1.03906758046E-01
1.00652730267E-01 9.74674810875E-02 9.43506044263E-02 9.13016677328E-02
8.83202116233E-02 8.54057496604E-02 8.25577682803E-02 7.97757268756E-02
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1.64405901761E-02 1.55908062026E-02 1.47750752740E-02 1.39925409167E-02
1.32423493386E-02 1.25236495930E-02 1.18355937940E-02 1.11773373855E-02
1.05480394656E-02 9.94686316425E-03 9.37297607557E-03 8.82555073846E-03
8.30376516445E-03 7.80680340661E-03 7.33385616466E-03 6.88412142024E-03
6.45680509605E-03 6.05112173239E-03 5.66629517446E-03 5.30155926388E-03
4.95615852798E-03 4.62934886063E-03 4.32039818885E-03 4.02858711957E-03
3.75320956150E-03 3.49357331756E-03 3.24900064358E-03 3.01882876992E-03
2.80241038262E-03 2.59911406166E-03 2.40832467420E-03 2.22944372115E-03
2.06188963601E-03 1.90509803519E-03 1.75852191959E-03 1.62163182759E-03
1.49391593980E-03 1.37488013651E-03 1.26404800889E-03 1.16096082526E-03
1.06517745411E-03 9.76274245615E-04 8.93844873742E-04 8.17500140916E-04
7.46867747652E-04 6.81592029440E-04 6.21333663304E-04 5.65769346526E-04
5.14591450030E-04 4.67507648929E-04 4.24240532733E-04 3.84527197695E-04
3.48118823728E-04 3.14780238253E-04 2.84289469305E-04 2.56437290121E-04
2.31026757352E-04 2.07872744959E-04 1.86801475739E-04 1.67650052324E-04
1.50265989392E-04 1.34506748707E-04 1.20239278484E-04 1.07339558476E-04
9.56921520425E-05 8.51897663429E-05 7.57328216863E-05 6.72290309475E-05
5.95929897738E-05 5.27457785665E-05 4.66148420206E-05 4.11357212179E-05
3.62465457475E-05 3.18902723730E-05 2.80146568247E-05 2.45719223957E-05
2.15184448645E-05 1.88144534681E-05 1.64237476156E-05 1.43134289995E-05
1.24536487314E-05 1.08173690986E-05 9.38013951561E-06 8.11988621890E-06
7.01671523866E-06 6.05272816151E-06 5.21185018783E-06 4.47966997675E-06
3.84329076495E-06 3.29119224173E-06 2.81310266104E-06 2.39988067263E-06
2.04340635818E-06 1.73648096364E-06 1.47273482751E-06 1.24654301409E-06
1.05294817283E-06 8.87590157004E-07 7.46641950450E-07 6.26751465801E-07
5.24988794588E-07 4.38798506738E-07 3.65956615007E-07 3.04531838265E-07
2.52850816313E-07 2.09466947786E-07 1.73132541694E-07 1.42773991976E-07
1.17469703212E-07 9.64305140520E-08 7.89823830977E-08 6.45511197355E-08
5.26489598441E-08 4.28628033393E-08 3.48439472545E-08 2.82991645710E-08
2.29829954488E-08 1.86163085134E-08 1.50390259038E-08 1.21163037408E-08
9.73486244099E-09 7.79979951612E-09 6.23182941773E-09 4.96490018850E-09
3.94414155453E-09 3.12410363871E-09 2.46724969491E-09 1.94267016179E-09
1.52498892315E-09 1.19343594781E-09 9.31063479566E-10 7.24085669494E-10
5.61324004516E-10 4.33743102078E-10 3.34063428132E-10 2.56439269778E-10
1.96191871398E-10 1.49589039821E-10 1.13663755498E-10 8.60654078594E-11
6.49382183252E-11 4.88222374996E-11 3.65730165944E-11 2.72966691840E-11
2.02975689594E-11 1.50363824809E-11 1.10965223232E-11 8.15743394272E-12
5.97340670686E-12 4.35683268439E-12 3.16503210211E-12 2.28992726570E-12
1.64998199117E-12 1.18393539209E-12 8.45950866578E-13 6.01876490918E-13
4.26374479980E-13 3.00727255586E-13 2.11167963491E-13 1.47615686370E-13
1.02721536647E-13 7.11524724106E-14 4.90560565375E-14 3.36622983396E-14
2.29888586923E-14 1.56238215314E-14 1.05663917816E-14 7.11064123009E-15
4.76108724599E-15 3.17169331163E-15 2.10201551723E-15 1.38583649958E-15
9.08846892271E-16 5.92847590384E-16 3.84626831622E-16 2.48170695603E-16
1.59237615036E-16 1.01600195254E-16 6.44564253288E-17 4.06564432575E-17
2.54948432375E-17 1.58928949982E-17 9.84801934354E-18 6.06536696261E-18
3.71273768287E-18 2.25853443278E-18 1.36527544145E-18 8.20050072161E-19
4.89386494652E-19 2.90148047031E-19 1.70886394895E-19 9.99721749384E-20
5.80895224479E-20 3.35217142596E-20 1.92099683411E-20 1.09310250276E-20
6.17575777613E-21 3.46398158903E-21 1.92875556129E-21 1.06599445119E-21
5.84747227311E-22 3.18328630163E-22 1.71963328562E-22 9.21735653385E-23
4.90167587825E-23 2.58587290703E-23 1.35316364961E-23 7.02311305764E-24
3.61493305730E-24 1.84508606896E-24 9.33754501903E-25 4.68491650446E-25
2.33011225019E-25 1.14870854927E-25 5.61244975982E-26
3D 2 5.00 Wavefunction
1.25715806928E-14 1.30519658974E-14 1.35507075800E-14 1.40685071783E-14
1.46060929335E-14 1.51642209140E-14 1.57436760793E-14 1.63452733837E-14
1.69698589226E-14 1.76183111223E-14 1.82915419757E-14 1.89904983245E-14
1.97161631913E-14 2.04695571619E-14 2.12517398207E-14 2.20638112411E-14
2.29069135322E-14 2.37822324457E-14 2.46909990430E-14 2.56344914268E-14
2.66140365390E-14 2.76310120261E-14 2.86868481777E-14 2.97830299372E-14
3.09210989909E-14 3.21026559361E-14 3.33293625318E-14 3.46029440364E-14
3.59251916338E-14 3.72979649526E-14 3.87231946814E-14 4.02028852845E-14
4.17391178207E-14 4.33340528701E-14 4.49899335729E-14 4.67090887844E-14
4.84939363498E-14 5.03469865052E-14 5.22708454078E-14 5.42682188011E-14
5.63419158208E-14 5.84948529449E-14 6.07300580961E-14 6.30506749000E-14
6.54599671065E-14 6.79613231798E-14 7.05582610640E-14 7.32544331310E-14
7.60536313172E-14 7.89597924563E-14 8.19770038163E-14 8.51095088480E-14
8.83617131527E-14 9.17381906788E-14 9.52436901542E-14 9.88831417653E-14
1.02661664091E-13 1.06584571300E-13 1.10657380628E-13 1.14885820134E-13
1.19275836758E-13 1.23833604684E-13 1.28565534025E-13 1.33478279835E-13
1.38578751474E-13 1.43874122320E-13 1.49371839862E-13 1.55079636169E-13
1.61005538772E-13 1.67157881948E-13 1.73545318443E-13 1.80176831642E-13
1.87061748203E-13 1.94209751176E-13 2.01630893617E-13 2.09335612730E-13
2.17334744547E-13 2.25639539165E-13 2.34261676570E-13 2.43213283064E-13
2.52506948318E-13 2.62155743080E-13 2.72173237559E-13 2.82573520506E-13
2.93371219034E-13 3.04581519185E-13 3.16220187291E-13 3.28303592148E-13
3.40848728034E-13 3.53873238614E-13 3.67395441752E-13 3.81434355275E-13
3.96009723719E-13 4.11142046096E-13 4.26852604730E-13 4.43163495181E-13
4.60097657328E-13 4.77678907626E-13 4.95931972606E-13 5.14882523648E-13
5.34557213087E-13 5.54983711698E-13 5.76190747609E-13 5.98208146709E-13
6.21066874595E-13 6.44799080118E-13 6.69438140603E-13 6.95018708790E-13
7.21576761566E-13 7.49149650571E-13 7.77776154721E-13 8.07496534756E-13
8.38352589858E-13 8.70387716437E-13 9.03646969170E-13 9.38177124359E-13
9.74026745726E-13 1.01124625271E-12 1.04988799137E-12 1.09000630802E-12
1.13165762565E-12 1.17490052330E-12 1.21979581841E-12 1.26640665238E-12
1.31479857938E-12 1.36503965854E-12 1.41720054965E-12 1.47135461254E-12
1.52757801031E-12 1.58594981636E-12 1.64655212566E-12 1.70947017020E-12
1.77479243883E-12 1.84261080177E-12 1.91302063976E-12 1.98612097822E-12
2.06201462657E-12 2.14080832273E-12 2.22261288334E-12 2.30754335952E-12
2.39571919875E-12 2.48726441283E-12 2.58230775230E-12 2.68098288751E-12
2.78342859663E-12 2.88978896080E-12 3.00021356681E-12 3.11485771746E-12
3.23388264996E-12 3.35745576273E-12 3.48575085082E-12 3.61894835032E-12
3.75723559216E-12 3.90080706555E-12 4.04986469152E-12 4.20461810690E-12
4.36528495918E-12 4.53209121258E-12 4.70527146587E-12 4.88506928230E-12
5.07173753215E-12 5.26553874840E-12 5.46674549593E-12 5.67564075485E-12
5.89251831853E-12 6.11768320675E-12 6.35145209472E-12 6.59415375843E-12
6.84612953706E-12 7.10773381304E-12 7.37933451045E-12 7.66131361251E-12
7.95406769874E-12 8.25800850279E-12 8.57356349145E-12 8.90117646587E-12
9.24130818574E-12 9.59443701728E-12 9.96105960605E-12 1.03416915754E-11
1.07368682518E-11 1.11471454173E-11 1.15731000919E-11 1.20153313443E-11
1.24744611351E-11 1.29511351911E-11 1.34460239137E-11 1.39598233216E-11
1.44932560296E-11 1.50470722655E-11 1.56220509244E-11 1.62190006646E-11
1.68387610449E-11 1.74822037054E-11 1.81502335932E-11 1.88437902352E-11
1.95638490596E-11 2.03114227674E-11 2.10875627573E-11 2.18933606038E-11
2.27299495926E-11 2.35985063146E-11 2.45002523206E-11 2.54364558392E-11
2.64084335605E-11 2.74175524880E-11 2.84652318613E-11 2.95529451516E-11
3.06822221347E-11 3.18546510419E-11 3.30718807942E-11 3.43356233210E-11
3.56476559680E-11 3.70098239967E-11 3.84240431798E-11 3.98923024955E-11
4.14166669248E-11 4.29992803555E-11 4.46423685978E-11 4.63482425147E-11
4.81193012714E-11 4.99580357104E-11 5.18670318539E-11 5.38489745414E-11
5.59066512053E-11 5.80429557911E-11 6.02608928282E-11 6.25635816545E-11
6.49542608043E-11 6.74362925626E-11 7.00131676939E-11 7.26885103519E-11
7.54660831761E-11 7.83497925841E-11 8.13436942654E-11 8.44519988854E-11
8.76790780073E-11 9.10294702405E-11 9.45078876233E-11 9.81192222507E-11
1.01868553154E-10 1.05761153444E-10 1.09802497729E-10 1.13998269811E-10
1.18354370681E-10 1.22876926822E-10 1.27572298817E-10 1.32447090303E-10
1.37508157254E-10 1.42762617623E-10 1.48217861356E-10 1.53881560783E-10
1.59761681407E-10 1.65866493110E-10 1.72204581782E-10 1.78784861398E-10
1.85616586550E-10 1.92709365471E-10 2.00073173539E-10 2.07718367314E-10
2.15655699097E-10 2.23896332059E-10 2.32451855936E-10 2.41334303329E-10
2.50556166631E-10 2.60130415591E-10 2.70070515561E-10 2.80390446426E-10
2.91104722272E-10 3.02228411797E-10 3.13777159502E-10 3.25767207696E-10
3.38215419336E-10 3.51139301748E-10 3.64557031245E-10 3.78487478693E-10
3.92950236050E-10 4.07965643922E-10 4.23554820166E-10 4.39739689596E-10
4.56543014813E-10 4.73988428224E-10 4.92100465272E-10 5.10904598951E-10
5.30427275622E-10 5.50695952216E-10 5.71739134846E-10 5.93586418896E-10
6.16268530648E-10 6.39817370493E-10 6.64266057798E-10 6.89648977484E-10
7.16001828385E-10 7.43361673455E-10 7.71766991896E-10 8.01257733271E-10
8.31875373694E-10 8.63662974157E-10 8.96665241096E-10 9.30928589265E-10
9.66501207012E-10 1.00343312405E-09 1.04177628184E-09 1.08158460658E-09
1.12291408514E-09 1.16582284373E-09 1.21037122966E-09 1.25662189625E-09
1.30463989089E-09 1.35449274657E-09 1.40625057685E-09 1.45998617444E-09
1.51577511360E-09 1.57369585643E-09 1.63382986319E-09 1.69626170691E-09
1.76107919230E-09 1.82837347926E-09 1.89823921105E-09 1.97077464745E-09
2.04608180290E-09 2.12426659002E-09 2.20543896852E-09 2.28971309990E-09
2.37720750793E-09 2.46804524543E-09 2.56235406727E-09 2.66026661006E-09
2.76192057868E-09 2.86745893998E-09 2.97703012382E-09 3.09078823181E-09
3.20889325407E-09 3.33151129422E-09 3.45881480297E-09 3.59098282070E-09
3.72820122921E-09 3.87066301317E-09 4.01856853154E-09 4.17212579930E-09
4.33155078008E-09 4.49706768981E-09 4.66890931212E-09 4.84731732567E-09
5.03254264406E-09 5.22484576874E-09 5.42449715534E-09 5.63177759402E-09
5.84697860444E-09 6.07040284565E-09 6.30236454182E-09 6.54318992412E-09
6.79321768954E-09 7.05279947722E-09 7.32230036297E-09 7.60209937272E-09
7.89259001560E-09 8.19418083729E-09 8.50729599466E-09 8.83237585222E-09
9.16987760151E-09 9.52027590402E-09 9.88406355876E-09 1.02617521953E-08
1.06538729934E-08 1.10609774298E-08 1.14836380541E-08 1.19224492937E-08
1.23780282901E-08 1.28510157664E-08 1.33420769288E-08 1.38519024019E-08
1.43812091997E-08 1.49307417348E-08 1.55012728642E-08 1.60936049772E-08
1.67085711231E-08 1.73470361833E-08 1.80098980871E-08 1.86980890751E-08
1.94125770096E-08 2.01543667363E-08 2.09245014970E-08 2.17240643971E-08
2.25541799287E-08 2.34160155516E-08 2.43107833359E-08 2.52397416659E-08
2.62041970102E-08 2.72055057587E-08 2.82450761303E-08 2.93243701534E-08
3.04449057215E-08 3.16082587285E-08 3.28160652843E-08 3.40700240161E-08
3.53718984567E-08 3.67235195252E-08 3.81267881012E-08 3.95836776982E-08
4.10962372391E-08 4.26665939375E-08 4.42969562888E-08 4.59896171766E-08
4.77469570964E-08 4.95714475040E-08 5.14656542903E-08 5.34322413901E-08
5.54739745282E-08 5.75937251084E-08 5.97944742518E-08 6.20793169890E-08
6.44514666121E-08 6.69142591936E-08 6.94711582778E-08 7.21257597512E-08
7.48817968991E-08 7.77431456554E-08 8.07138300532E-08 8.37980278832E-08
8.70000765689E-08 9.03244792652E-08 9.37759111914E-08 9.73592262053E-08
1.01079463628E-07 1.04941855332E-07 1.08951833094E-07 1.13115036238E-07
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1.36442362162E-07 1.41656004210E-07 1.47068863930E-07 1.52688553437E-07
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4S 0 1.00 Wavefunction
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3D 3 2 1.50 4.00
3D 3 2 2.50 5.00
4S 1 0 0.50 1.00
0 0.50
0 0.50
1 0.50
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1 1.50
1 1.50
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</PP_ADDINFO>
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