Generated using Andrea Dal Corso code (rrkj3)
Author: Andrea Dal Corso Generation date: unknown
Info: H LDA 1s1 RRKJ3 US
0 The Pseudo was generated with a Non-Relativistic Calculation
1.10000000000E+00 Local Potential cutoff radius
nl pn l occ Rcut Rcut US E pseu
1S 1 0 1.00 1.10000000000 1.20000000000 0.00000000000
1S 1 0 0.00 1.10000000000 1.20000000000 0.00000000000
2P 2 1 0.00 1.10000000000 1.10000000000 0.00000000000
0 Version Number
H Element
US Ultrasoft pseudopotential
F Nonlinear Core Correction
SLA PW PBE PBE PBE Exchange-Correlation functional
1.00000000000 Z valence
-0.61916649298 Total energy
0.0000000 0.0000000 Suggested cutoff for wfc and rho
1 Max angular momentum component
1061 Number of points in mesh
1 2 Number of Wavefunctions, Number of Projectors
Wavefunctions nl l occ
1S 0 1.00
2.47875217667E-03 2.50366405020E-03 2.52882629223E-03 2.55424141899E-03
2.57991197203E-03 2.60584051841E-03 2.63202965101E-03 2.65848198878E-03
2.68520017695E-03 2.71218688739E-03 2.73944481877E-03 2.76697669691E-03
2.79478527504E-03 2.82287333402E-03 2.85124368268E-03 2.87989915809E-03
2.90884262581E-03 2.93807698022E-03 2.96760514478E-03 2.99743007233E-03
3.02755474538E-03 3.05798217642E-03 3.08871540824E-03 3.11975751416E-03
3.15111159844E-03 3.18278079651E-03 3.21476827531E-03 3.24707723361E-03
3.27971090234E-03 3.31267254490E-03 3.34596545747E-03 3.37959296938E-03
3.41355844340E-03 3.44786527610E-03 3.48251689821E-03 3.51751677491E-03
3.55286840622E-03 3.58857532733E-03 3.62464110897E-03 3.66106935773E-03
3.69786371648E-03 3.73502786469E-03 3.77256551879E-03 3.81048043259E-03
3.84877639761E-03 3.88745724348E-03 3.92652683831E-03 3.96598908909E-03
4.00584794209E-03 4.04610738322E-03 4.08677143846E-03 4.12784417426E-03
4.16932969790E-03 4.21123215800E-03 4.25355574482E-03 4.29630469075E-03
4.33948327074E-03 4.38309580267E-03 4.42714664783E-03 4.47164021135E-03
4.51658094261E-03 4.56197333574E-03 4.60782192999E-03 4.65413131028E-03
4.70090610758E-03 4.74815099941E-03 4.79587071030E-03 4.84407001225E-03
4.89275372524E-03 4.94192671768E-03 4.99159390691E-03 5.04176025969E-03
5.09243079270E-03 5.14361057303E-03 5.19530471871E-03 5.24751839918E-03
5.30025683587E-03 5.35352530266E-03 5.40732912644E-03 5.46167368764E-03
5.51656442076E-03 5.57200681492E-03 5.62800641440E-03 5.68456881922E-03
5.74169968565E-03 5.79940472684E-03 5.85768971334E-03 5.91656047368E-03
5.97602289501E-03 6.03608292360E-03 6.09674656552E-03 6.15801988717E-03
6.21990901594E-03 6.28242014080E-03 6.34555951291E-03 6.40933344626E-03
6.47374831829E-03 6.53881057055E-03 6.60452670931E-03 6.67090330626E-03
6.73794699909E-03 6.80566449223E-03 6.87406255750E-03 6.94314803475E-03
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1.00518357446E-02 1.01528583734E-02 1.02548962964E-02 1.03579597176E-02
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1.06264027812E+01 1.75650024637E+01 2.48352467499E+01 3.23661863109E+01
4.00727744294E+01 4.78553393506E+01 5.55993696527E+01 6.31757243475E+01
7.04413885072E+01 7.72409491883E+01 8.34089696788E+01 8.87735018064E+01
9.31610099943E+01 9.64030353177E+01 9.83449949870E+01 9.88575759077E+01
9.78512773303E+01 9.52947445626E+01 9.12376575722E+01 8.57780123863E+01
7.88563651409E+01 7.03599746977E+01 6.01719192915E+01 4.81676614575E+01
3.42489619623E+01 1.80138652835E+01 1.97585690602E+00 -1.96630360174E-01
1.95679193160E-02 -1.94729914071E-03 1.93798574139E-04 -1.93062962078E-05
1.94870557376E-06 -1.88810411258E-07 1.56095339208E-08 -2.26541185777E-10
-1.16985319142E-08
2 0 Beta L
629
1.67326984510E+00 1.69008406916E+00 1.70706720536E+00 1.72422094905E+00
1.74146874895E+00 1.75908646415E+00 1.77679907834E+00 1.79458610017E+00
1.81260787377E+00 1.83090583641E+00 1.84923095741E+00 1.86780637286E+00
1.88663481386E+00 1.90563229404E+00 1.92465063501E+00 1.94411241042E+00
1.96358727403E+00 1.98337299272E+00 2.00323621608E+00 2.02338592644E+00
2.04374191840E+00 2.06425289673E+00 2.08501638579E+00 2.10591471309E+00
2.12703866279E+00 2.14859583640E+00 2.16999750318E+00 2.19195561401E+00
2.21384143063E+00 2.23614040117E+00 2.25859663096E+00 2.28132517635E+00
2.30427599525E+00 2.32739854043E+00 2.35079632881E+00 2.37441055184E+00
2.39824988440E+00 2.42231560047E+00 2.44677060346E+00 2.47130730599E+00
2.49615556114E+00 2.52116821406E+00 2.54655430451E+00 2.57211556215E+00
2.59797360193E+00 2.62407556575E+00 2.65041885435E+00 2.67708232781E+00
2.70396051140E+00 2.73113719560E+00 2.75859581949E+00 2.78629410307E+00
2.81423144804E+00 2.84259391853E+00 2.87105678094E+00 2.89997318892E+00
2.92906831050E+00 2.95853902948E+00 2.98826901833E+00 3.01829701889E+00
3.04862578982E+00 3.07921584675E+00 3.11017962345E+00 3.14140663823E+00
3.17303226395E+00 3.20480716242E+00 3.23707874016E+00 3.26955978861E+00
3.30237851375E+00 3.33559717479E+00 3.36911536302E+00 3.40296705039E+00
3.43713676128E+00 3.47164376624E+00 3.50654169536E+00 3.54171756831E+00
3.57738659288E+00 3.61326909620E+00 3.64959892047E+00 3.68625343041E+00
3.72326048068E+00 3.76063699980E+00 3.79841062736E+00 3.83664328843E+00
3.87510521238E+00 3.91407426140E+00 3.95337735072E+00 3.99308805187E+00
4.03315416217E+00 4.07366414982E+00 4.11459090314E+00 4.15593470950E+00
4.19769207957E+00 4.23981067323E+00 4.28244434335E+00 4.32543883046E+00
4.36888065488E+00 4.41273447552E+00 4.45711954579E+00 4.50182080503E+00
4.54702118146E+00 4.59271315618E+00 4.63880191955E+00 4.68543717000E+00
4.73242843351E+00 4.78000518374E+00 4.82801434936E+00 4.87646333154E+00
4.92542034222E+00 4.97489493974E+00 5.02484244806E+00 5.07529893219E+00
5.12627828511E+00 5.17770872008E+00 5.22969201285E+00 5.28223261494E+00
5.33525192750E+00 5.38880024060E+00 5.44293996381E+00 5.49755159764E+00
5.55277378468E+00 5.60848689589E+00 5.66478046187E+00 5.72162901225E+00
5.77909896877E+00 5.83712150098E+00 5.89568010521E+00 5.95488402667E+00
6.01464843494E+00 6.07499105748E+00 6.13598166926E+00 6.19757418386E+00
6.25974181931E+00 6.32256836264E+00 6.38601674796E+00 6.45011997413E+00
6.51486005919E+00 6.58018010505E+00 6.64623732461E+00 6.71293020055E+00
6.78027586964E+00 6.84830348832E+00 6.91699544504E+00 6.98641911675E+00
7.05646691577E+00 7.12730958307E+00 7.19876092195E+00 7.27099218041E+00
7.34392959936E+00 7.41758461278E+00 7.49199792266E+00 7.56711479777E+00
7.64301988197E+00 7.71963984800E+00 7.79708486744E+00 7.87524334801E+00
7.95422440351E+00 8.03397587805E+00 8.11453537137E+00 8.19587693769E+00
8.27805238801E+00 8.36105556963E+00 8.44484852450E+00 8.52950229717E+00
8.61502122027E+00 8.70133812465E+00 8.78855477459E+00 8.87661908232E+00
8.96556681813E+00 9.05541831387E+00 9.14615754389E+00 9.23776535940E+00
9.33034682789E+00 9.42380915995E+00 9.51819790347E+00 9.61355856937E+00
9.70984671277E+00 9.80709569269E+00 9.90529404695E+00 1.00044680011E+01
1.01046705134E+01 1.02058072227E+01 1.03080086746E+01 1.04111815387E+01
1.05154128886E+01 1.06206824739E+01 1.07269491575E+01 1.08342950193E+01
1.09427269502E+01 1.10522080474E+01 1.11627965172E+01 1.12744604336E+01
1.13872330631E+01 1.15011354750E+01 1.16161660648E+01 1.17323273413E+01
1.18496387481E+01 1.19681018883E+01 1.20877496299E+01 1.22085999419E+01
1.23305903290E+01 1.24538370981E+01 1.25782779331E+01 1.27039397163E+01
1.28308735316E+01 1.29590251576E+01 1.30884699099E+01 1.32191689579E+01
1.33511719786E+01 1.34844647085E+01 1.36190770495E+01 1.37550134703E+01
1.38922825720E+01 1.40309046315E+01 1.41708880523E+01 1.43122451625E+01
1.44550060750E+01 1.45991429348E+01 1.47447122992E+01 1.48917119443E+01
1.50401361620E+01 1.51900327749E+01 1.53413935093E+01 1.54942213715E+01
1.56485571389E+01 1.58043929984E+01 1.59617657435E+01 1.61206663702E+01
1.62811231015E+01 1.64431361741E+01 1.66067295990E+01 1.67719203572E+01
1.69387270850E+01 1.71071390739E+01 1.72772046320E+01 1.74489064037E+01
1.76222927951E+01 1.77973435344E+01 1.79741175855E+01 1.81525756505E+01
1.83327737107E+01 1.85147156548E+01 1.86984128446E+01 1.88838843129E+01
1.90711523668E+01 1.92602208275E+01 1.94511052915E+01 1.96438396200E+01
1.98384156292E+01 2.00348633234E+01 2.02332070912E+01 2.04334280191E+01
2.06355939597E+01 2.08396806219E+01 2.10457187226E+01 2.12537354859E+01
2.14637186499E+01 2.16757107042E+01 2.18897196992E+01 2.21057617196E+01
2.23238660953E+01 2.25440180062E+01 2.27662768553E+01 2.29906291746E+01
2.32170947668E+01 2.34457154347E+01 2.36764780254E+01 2.39094028260E+01
2.41445349229E+01 2.43818613753E+01 2.46214153443E+01 2.48632049308E+01
2.51072669450E+01 2.53535909214E+01 2.56022226198E+01 2.58531556080E+01
2.61064271277E+01 2.63620303493E+01 2.66200193577E+01 2.68803639981E+01
2.71431253354E+01 2.74083037316E+01 2.76759049710E+01 2.79459715124E+01
2.82184947348E+01 2.84935122056E+01 2.87710385679E+01 2.90510835062E+01
2.93336597316E+01 2.96187985995E+01 2.99065081519E+01 3.01968091511E+01
3.04897226820E+01 3.07852576127E+01 3.10834270955E+01 3.13842576004E+01
3.16877742555E+01 3.19939680488E+01 3.23028738473E+01 3.26145027861E+01
3.29288647884E+01 3.32459911714E+01 3.35658760374E+01 3.38885562481E+01
3.42140410522E+01 3.45423309508E+01 3.48734517893E+01 3.52074198845E+01
3.55442494451E+01 3.58839529342E+01 3.62265386318E+01 3.65720229071E+01
3.69204230971E+01 3.72717423233E+01 3.76260085051E+01 3.79832101653E+01
3.83433875877E+01 3.87065262841E+01 3.90726521675E+01 3.94417608869E+01
3.98138824377E+01 4.01890109596E+01 4.05671570316E+01 4.09483327291E+01
4.13325408471E+01 4.17197950069E+01 4.21100925349E+01 4.25034420786E+01
4.28998569876E+01 4.32993344453E+01 4.37018641703E+01 4.41074785072E+01
4.45161544804E+01 4.49279089402E+01 4.53427335570E+01 4.57606280424E+01
4.61815944171E+01 4.66056304135E+01 4.70327282172E+01 4.74628912484E+01
4.78960966722E+01 4.83323609713E+01 4.87716652158E+01 4.92139938410E+01
4.96593499823E+01 5.01077129781E+01 5.05590734094E+01 5.10134175123E+01
5.14707303483E+01 5.19309933261E+01 5.23941892838E+01 5.28602974085E+01
5.33292960975E+01 5.38011663018E+01 5.42758767136E+01 5.47534043699E+01
5.52337210311E+01 5.57167952561E+01 5.62025952580E+01 5.66910890279E+01
5.71822376767E+01 5.76760021670E+01 5.81723460845E+01 5.86712231028E+01
5.91725903596E+01 5.96763996009E+01 6.01825974103E+01 6.06911412512E+01
6.12019614530E+01 6.17150137071E+01 6.22302299909E+01 6.27475480109E+01
6.32669030495E+01 6.37882286108E+01 6.43114463301E+01 6.48364809951E+01
6.53632612733E+01 6.58916991482E+01 6.64217035999E+01 6.69531998391E+01
6.74860813205E+01 6.80202574661E+01 6.85556280405E+01 6.90920869619E+01
6.96295276164E+01 7.01678368063E+01 7.07068924046E+01 7.12465830258E+01
7.17867761800E+01 7.23273401553E+01 7.28681461287E+01 7.34090482952E+01
7.39499043619E+01 7.44905658290E+01 7.50308760766E+01 7.55706735920E+01
7.61097896959E+01 7.66480620475E+01 7.71853059301E+01 7.77213422985E+01
7.82559774666E+01 7.87890221034E+01 7.93202724155E+01 7.98495220556E+01
8.03765551159E+01 8.09011556848E+01 8.14230913010E+01 8.19421312274E+01
8.24580334669E+01 8.29705527226E+01 8.34794283291E+01 8.39844036930E+01
8.44852038808E+01 8.49815543156E+01 8.54731693926E+01 8.59597582090E+01
8.64410145964E+01 8.69166360670E+01 8.73862972709E+01 8.78496804720E+01
8.83064478332E+01 8.87562570944E+01 8.91987612500E+01 8.96335954920E+01
9.00603957081E+01 9.04787809443E+01 9.08883717658E+01 9.12887658246E+01
9.16795671004E+01 9.20603594357E+01 9.24307196213E+01 9.27902198864E+01
9.31384192702E+01 9.34748679336E+01 9.37991117086E+01 9.41106777968E+01
9.44090974581E+01 9.46938818436E+01 9.49645400344E+01 9.52205679095E+01
9.54614570237E+01 9.56866890862E+01 9.58957335132E+01 9.60880602394E+01
9.62631226900E+01 9.64203716807E+01 9.65592472373E+01 9.66791900487E+01
9.67796246208E+01 9.68599725971E+01 9.69196542276E+01 9.69580775789E+01
9.69746502427E+01 9.69687725850E+01 9.69398442447E+01 9.68872564738E+01
9.68104071628E+01 9.67086810032E+01 9.65814677044E+01 9.64281588822E+01
9.62481411332E+01 9.60408062361E+01 9.58055449020E+01 9.55417577445E+01
9.52488431802E+01 9.49262102695E+01 9.45732709795E+01 9.41894513326E+01
9.37741793663E+01 9.33269014885E+01 9.28470743905E+01 9.23341678464E+01
9.17876723341E+01 9.12070914047E+01 9.05919494003E+01 8.99417959165E+01
8.92562043548E+01 8.85347715081E+01 8.77771229052E+01 8.69829200539E+01
8.61518526645E+01 8.52836495281E+01 8.43780790544E+01 8.34349496605E+01
8.24541164334E+01 8.14354781774E+01 8.03789941529E+01 7.92846668931E+01
7.81525637819E+01 7.69828094310E+01 7.57755964383E+01 7.45311871277E+01
7.32499093845E+01 7.19321755099E+01 7.05784717741E+01 6.91893726426E+01
6.77655361090E+01 6.63077217535E+01 6.48167734215E+01 6.32936461159E+01
6.17393948541E+01 6.01551873058E+01 5.85422995842E+01 5.69021342684E+01
5.52362079034E+01 5.35461691646E+01 5.18337927512E+01 5.01009911567E+01
4.83498157627E+01 4.65824554497E+01 4.48012478182E+01 4.30086787316E+01
4.12073823222E+01 3.94001514580E+01 3.75899304899E+01 3.57798213502E+01
3.39730889580E+01 3.21731502330E+01 3.03835903380E+01 2.86081444186E+01
2.68507115717E+01 2.51153421207E+01 2.34062370394E+01 2.17277482284E+01
2.00843681109E+01 1.84807238095E+01 1.69215711318E+01 1.54117844491E+01
1.39563466819E+01 1.25603356109E+01 1.12289092070E+01 9.96729523852E+00
8.78076430106E+00 7.67461791215E+00 6.65416278981E+00 5.72468683474E+00
4.89143084988E+00 4.15956009657E+00 3.53413442424E+00 3.02006604538E+00
2.62208903344E+00 2.34471479195E+00 2.19218648837E+00 2.16843127494E+00
2.27701460682E+00 2.52107837368E+00 2.90328801601E+00 3.42577099453E+00
4.09005199510E+00 4.89698373614E+00 5.84667967990E+00 6.93843878648E+00
8.17066756296E+00 9.54080471617E+00 1.10452381694E+01 1.26792239955E+01
1.44368029698E+01 1.63107158785E+01 1.82923229842E+01 2.03715197274E+01
2.25366587309E+01 2.47744751149E+01 2.70700122749E+01 2.94065614878E+01
3.17656045451E+01 3.41267680900E+01 3.64677914029E+01 3.87645094494E+01
4.09908511525E+01 4.31188605790E+01 4.51187449723E+01 4.69589439752E+01
4.86062372648E+01 5.00258854264E+01 5.11818074301E+01 5.20368131838E+01
5.25528756358E+01 5.26914656407E+01 5.24139437774E+01 5.16820206030E+01
5.04582872016E+01 4.87068219183E+01 4.63938787032E+01 4.34886597471E+01
3.99641789934E+01 3.57982072033E+01 3.09743194668E+01 2.54830163514E+01
1.93229341798E+01 1.25021289817E+01 5.03941277697E+00 -3.03426602873E+00
-1.16744300044E+01 -2.08217069923E+01 -3.04005291182E+01 -4.03179624979E+01
-5.04627384450E+01 -6.07045780540E+01 -7.08939248000E+01 -8.08622301769E+01
-9.04229492259E+01 -9.93734726686E+01 -1.07498226669E+02 -1.14573251140E+02
-1.20372611522E+02 -1.24677069628E+02 -1.27285526158E+02 -1.28029829366E+02
-1.26793669137E+02 -1.23536388330E+02 -1.18322701019E+02 -1.11280086984E+02
-1.02331253145E+02 -9.13296399112E+01 -7.81233050403E+01 -6.25504652418E+01
-4.44835616164E+01 -2.34005101686E+01 -2.56702845870E+00 2.55461683120E-01
-2.54225932365E-02 2.52992651484E-03 -2.51782586737E-04 2.50825530197E-05
-2.53156209926E-06 2.45317629639E-07 -2.03028963340E-08 2.99640281602E-10
1.51253894431E-08
3 Number of nonzero Dij
1 1 -4.21433600343E-02
1 2 -3.00168022536E-02
2 2 -2.08411904985E-02
0 nqf. If not zero, Qij's inside rinner are computed using qfcoef's
1 1 0 i j (l(j))
1.86345478544E-02 Q_int
3.57843450182E-06 3.65072134542E-06 3.72446838509E-06 3.79970511488E-06
3.87646162450E-06 3.95476861131E-06 4.03465739268E-06 4.11615991842E-06
4.19930878360E-06 4.28413724153E-06 4.37067921713E-06 4.45896932039E-06
4.54904286029E-06 4.64093585884E-06 4.73468506554E-06 4.83032797200E-06
4.92790282697E-06 5.02744865162E-06 5.12900525510E-06 5.23261325049E-06
5.33831407101E-06 5.44614998654E-06 5.55616412059E-06 5.66840046745E-06
5.78290390983E-06 5.89972023673E-06 6.01889616179E-06 6.14047934193E-06
6.26451839639E-06 6.39106292615E-06 6.52016353375E-06 6.65187184349E-06
6.78624052209E-06 6.92332329969E-06 7.06317499133E-06 7.20585151882E-06
7.35140993313E-06 7.49990843712E-06 7.65140640882E-06 7.80596442513E-06
7.96364428601E-06 8.12450903917E-06 8.28862300527E-06 8.45605180354E-06
8.62686237804E-06 8.80112302439E-06 8.97890341700E-06 9.16027463692E-06
9.34530920022E-06 9.53408108693E-06 9.72666577057E-06 9.92314024831E-06
1.01235830717E-05 1.03280743779E-05 1.05366959219E-05 1.07495311091E-05
1.09666650283E-05 1.11881844861E-05 1.14141780413E-05 1.16447360401E-05
1.18799506526E-05 1.21199159091E-05 1.23647277380E-05 1.26144840037E-05
1.28692845460E-05 1.31292312198E-05 1.33944279357E-05 1.36649807012E-05
1.39409976638E-05 1.42225891530E-05 1.45098677252E-05 1.48029482084E-05
1.51019477475E-05 1.54069858518E-05 1.57181844420E-05 1.60356678989E-05
1.63595631136E-05 1.66899995373E-05 1.70271092333E-05 1.73710269295E-05
1.77218900724E-05 1.80798388815E-05 1.84450164053E-05 1.88175685784E-05
1.91976442797E-05 1.95853953915E-05 1.99809768602E-05 2.03845467577E-05
2.07962663449E-05 2.12163001356E-05 2.16448159619E-05 2.20819850414E-05
2.25279820450E-05 2.29829851669E-05 2.34471761949E-05 2.39207405834E-05
2.44038675268E-05 2.48967500351E-05 2.53995850105E-05 2.59125733259E-05
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