Generated using Vanderbilt code, version 7 3 5 Author: unknown Generation date: 20 6 2004 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 1.76534165215E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 3S 3 0 2.00 10.00000000000 1.76534165215 -0.57289448352 3P 3 1 1.00 10.00000000000 1.76534165215 -0.20159623093 0 Version Number Al Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW GGX GGC PW91 Exchange-Correlation functional 3.00000000000 Z valence -12.24776820135 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 1 Max angular momentum component 893 Number of points in mesh 2 2 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 3S 0 2.00 3P 1 1.00 0.00000000000E+00 1.17887612203E-06 2.37756482565E-06 3.59639908765E-06 4.83571748095E-06 6.09586426862E-06 7.37718949954E-06 8.68004910562E-06 1.00048050007E-05 1.13518251810E-05 1.27214838275E-05 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-2.16322095493E-17 2 1 Beta L 623 0.00000000000E+00 3.29680106556E-12 1.34097639644E-11 3.06825999123E-11 5.54725639365E-11 8.81509457703E-11 1.29103577922E-10 1.78731361508E-10 2.37450810464E-10 3.05694614760E-10 3.83912223283E-10 4.72570447057E-10 5.72154083494E-10 6.83166562413E-10 8.06130614562E-10 9.41588963426E-10 1.09010504111E-09 1.25226372913E-09 1.42867212498E-09 1.61996033532E-09 1.82678229674E-09 2.04981662504E-09 2.28976749400E-09 2.54736554457E-09 2.82336882575E-09 3.11856376792E-09 3.43376619004E-09 3.76982234170E-09 4.12760998126E-09 4.50803949128E-09 4.91205503269E-09 5.34063573869E-09 5.79479695014E-09 6.27559149352E-09 6.78411100315E-09 7.32148728903E-09 7.88889375196E-09 8.48754684753E-09 9.11870760061E-09 9.78368317213E-09 1.04838284799E-08 1.12205478753E-08 1.19952968779E-08 1.28095839697E-08 1.36649724509E-08 1.45630823609E-08 1.55055924635E-08 1.64942423020E-08 1.75308343243E-08 1.86172360815E-08 1.97553825019E-08 2.09472782430E-08 2.21950001251E-08 2.35006996476E-08 2.48666055927E-08 2.62950267179E-08 2.77883545413E-08 2.93490662224E-08 3.09797275423E-08 3.26829959850E-08 3.44616239264E-08 3.63184619304E-08 3.82564621602E-08 4.02786819054E-08 4.23882872302E-08 4.45885567470E-08 4.68828855191E-08 4.92747890973E-08 5.17679076950E-08 5.43660105058E-08 5.70730001693E-08 5.98929173902E-08 6.28299457150E-08 6.58884164727E-08 6.90728138842E-08 7.23877803467E-08 7.58381218993E-08 7.94288138754E-08 8.31650067480E-08 8.70520321754E-08 9.10954092538E-08 9.53008509836E-08 9.96742709561E-08 1.04221790270E-07 1.08949744682E-07 1.13864692007E-07 1.18973419763E-07 1.24282953085E-07 1.29800562905E-07 1.35533774412E-07 1.41490375801E-07 1.47678427323E-07 1.54106270639E-07 1.60782538500E-07 1.67716164749E-07 1.74916394675E-07 1.82392795710E-07 1.90155268496E-07 1.98214058334E-07 2.06579767010E-07 2.15263365042E-07 2.24276204328E-07 2.33630031241E-07 2.43337000157E-07 2.53409687450E-07 2.63861105968E-07 2.74704719997E-07 2.85954460735E-07 2.97624742297E-07 3.09730478261E-07 3.22287098787E-07 3.35310568304E-07 3.48817403815E-07 3.62824693816E-07 3.77350117864E-07 3.92411966808E-07 4.08029163715E-07 4.24221285501E-07 4.41008585304E-07 4.58412015617E-07 4.76453252210E-07 4.95154718865E-07 5.14539612954E-07 5.34631931886E-07 5.55456500455E-07 5.77038999123E-07 5.99405993259E-07 6.22584963375E-07 6.46604336397E-07 6.71493517989E-07 6.97282925988E-07 7.24004024966E-07 7.51689361981E-07 7.80372603528E-07 8.10088573763E-07 8.40873294013E-07 8.72764023644E-07 9.05799302304E-07 9.40018993615E-07 9.75464330345E-07 1.01217796112E-06 1.05020399870E-06 1.08958806997E-06 1.13037736751E-06 1.17262070305E-06 1.21636856263E-06 1.26167316371E-06 1.30858851419E-06 1.35717047347E-06 1.40747681548E-06 1.45956729401E-06 1.51350371016E-06 1.56934998205E-06 1.62717221704E-06 1.68703878624E-06 1.74902040166E-06 1.81319019593E-06 1.87962380479E-06 1.94839945230E-06 2.01959803897E-06 2.09330323297E-06 2.16960156428E-06 2.24858252220E-06 2.33033865605E-06 2.41496567936E-06 2.50256257758E-06 2.59323171944E-06 2.68707897210E-06 2.78421382020E-06 2.88474948898E-06 2.98880307156E-06 3.09649566054E-06 3.20795248408E-06 3.32330304660E-06 3.44268127424E-06 3.56622566529E-06 3.69407944570E-06 3.82639072990E-06 3.96331268704E-06 4.10500371288E-06 4.25162760761E-06 4.40335375951E-06 4.56035733507E-06 4.72281947541E-06 4.89092749939E-06 5.06487511369E-06 5.24486262997E-06 5.43109718933E-06 5.62379299457E-06 5.82317155013E-06 6.02946191031E-06 6.24290093589E-06 6.46373355941E-06 6.69221305947E-06 6.92860134444E-06 7.17316924561E-06 7.42619682044E-06 7.68797366608E-06 7.95879924345E-06 8.23898321238E-06 8.52884577816E-06 8.82871804972E-06 9.13894241012E-06 9.45987289949E-06 9.79187561103E-06 1.01353291004E-05 1.04906248091E-05 1.08581675019E-05 1.12383757199E-05 1.16316822476E-05 1.20385345973E-05 1.24593955092E-05 1.28947434680E-05 1.33450732380E-05 1.38108964161E-05 1.42927420028E-05 1.47911569933E-05 1.53067069890E-05 1.58399768284E-05 1.63915712408E-05 1.69621155216E-05 1.75522562301E-05 1.81626619117E-05 1.87940238442E-05 1.94470568095E-05 2.01224998913E-05 2.08211173002E-05 2.15436992265E-05 2.22910627221E-05 2.30640526121E-05 2.38635424373E-05 2.46904354293E-05 2.55456655175E-05 2.64301983717E-05 2.73450324783E-05 2.82912002550E-05 2.92697692014E-05 3.02818430899E-05 3.13285631967E-05 3.24111095740E-05 3.35307023658E-05 3.46886031688E-05 3.58861164379E-05 3.71245909414E-05 3.84054212638E-05 3.97300493602E-05 4.10999661639E-05 4.25167132477E-05 4.39818845419E-05 4.54971281105E-05 4.70641479876E-05 4.86847060762E-05 5.03606241108E-05 5.20937856875E-05 5.38861383618E-05 5.57396958188E-05 5.76565401154E-05 5.96388239998E-05 6.16887733092E-05 6.38086894485E-05 6.60009519531E-05 6.82680211392E-05 7.06124408427E-05 7.30368412523E-05 7.55439418372E-05 7.81365543755E-05 8.08175860838E-05 8.35900428537E-05 8.64570325982E-05 8.94217687104E-05 9.24875736404E-05 9.56578825930E-05 9.89362473507E-05 1.02326340226E-04 1.05831958149E-04 1.09457026891E-04 1.13205605431E-04 1.17081890476E-04 1.21090221127E-04 1.25235083706E-04 1.29521116746E-04 1.33953116155E-04 1.38536040543E-04 1.43275016745E-04 1.48175345515E-04 1.53242507428E-04 1.58482168970E-04 1.63900188840E-04 1.69502624463E-04 1.75295738727E-04 1.81286006944E-04 1.87480124051E-04 1.93885012047E-04 2.00507827692E-04 2.07355970459E-04 2.14437090757E-04 2.21759098437E-04 2.29330171576E-04 2.37158765569E-04 2.45253622519E-04 2.53623780955E-04 2.62278585867E-04 2.71227699092E-04 2.80481110043E-04 2.90049146803E-04 2.99942487598E-04 3.10172172654E-04 3.20749616454E-04 3.31686620413E-04 3.42995385981E-04 3.54688528187E-04 3.66779089640E-04 3.79280555007E-04 3.92206865979E-04 4.05572436740E-04 4.19392169960E-04 4.33681473333E-04 4.48456276663E-04 4.63733049542E-04 4.79528819610E-04 4.95861191440E-04 5.12748366059E-04 5.30209161132E-04 5.48263031814E-04 5.66930092325E-04 5.86231138234E-04 6.06187669510E-04 6.26821914342E-04 6.48156853762E-04 6.70216247103E-04 6.93024658315E-04 7.16607483162E-04 7.40990977341E-04 7.66202285548E-04 7.92269471520E-04 8.19221549094E-04 8.47088514305E-04 8.75901378570E-04 9.05692202987E-04 9.36494133786E-04 9.68341438979E-04 1.00126954623E-03 1.03531508202E-03 1.07051591209E-03 1.10691118330E-03 1.14454136684E-03 1.18344830291E-03 1.22367524691E-03 1.26526691718E-03 1.30826954433E-03 1.35273092222E-03 1.39870046069E-03 1.44622923995E-03 1.49537006697E-03 1.54617753357E-03 1.59870807658E-03 1.65302003995E-03 1.70917373897E-03 1.76723152664E-03 1.82725786220E-03 1.88931938202E-03 1.95348497282E-03 2.01982584732E-03 2.08841562245E-03 2.15933040013E-03 2.23264885077E-03 2.30845229950E-03 2.38682481533E-03 2.46785330322E-03 2.55162759925E-03 2.63824056889E-03 2.72778820861E-03 2.82036975080E-03 2.91608777213E-03 3.01504830560E-03 3.11736095621E-03 3.22313902047E-03 3.33249960985E-03 3.44556377832E-03 3.56245665405E-03 3.68330757551E-03 3.80825023195E-03 3.93742280857E-03 4.07096813642E-03 4.20903384718E-03 4.35177253309E-03 4.49934191197E-03 4.65190499779E-03 4.80963027662E-03 4.97269188846E-03 5.14126981489E-03 5.31555007281E-03 5.49572491452E-03 5.68199303419E-03 5.87455978102E-03 6.07363737933E-03 6.27944515564E-03 6.49220977312E-03 6.71216547347E-03 6.93955432663E-03 7.17462648841E-03 7.41764046628E-03 7.66886339375E-03 7.92857131326E-03 8.19704946816E-03 8.47459260387E-03 8.76150527846E-03 9.05810218303E-03 9.36470847212E-03 9.68166010438E-03 1.00093041939E-02 1.03479993723E-02 1.06981161623E-02 1.10600373624E-02 1.14341584436E-02 1.18208879585E-02 1.22206479620E-02 1.26338744459E-02 1.30610177859E-02 1.35025432018E-02 1.39589312325E-02 1.44306782242E-02 1.49182968333E-02 1.54223165445E-02 1.59432842034E-02 1.64817645657E-02 1.70383408611E-02 1.76136153742E-02 1.82082100418E-02 1.88227670675E-02 1.94579495530E-02 2.01144421476E-02 2.07929517156E-02 2.14942080223E-02 2.22189644382E-02 2.29679986629E-02 2.37421134680E-02 2.45421374602E-02 2.53689258635E-02 2.62233613231E-02 2.71063547285E-02 2.80188460588E-02 2.89618052481E-02 2.99362330729E-02 3.09431620606E-02 3.19836574205E-02 3.30588179955E-02 3.41697772373E-02 3.53177042023E-02 3.65038045706E-02 3.77293216865E-02 3.89955376217E-02 4.03037742599E-02 4.16553944036E-02 4.30518029023E-02 4.44944478025E-02 4.59848215177E-02 4.75244620200E-02 4.91149540511E-02 5.07579303528E-02 5.24550729163E-02 5.42081142492E-02 5.60188386595E-02 5.78890835555E-02 5.98207407600E-02 6.18157578385E-02 6.38761394383E-02 6.60039486381E-02 6.82013083059E-02 7.04704024631E-02 7.28134776518E-02 7.52328443042E-02 7.77308781104E-02 8.03100213813E-02 8.29727844042E-02 8.57217467868E-02 8.85595587862E-02 9.14889426173E-02 9.45126937382E-02 9.76336821046E-02 1.00854853391E-01 1.04179230168E-01 1.07609913037E-01 1.11150081703E-01 1.14802995993E-01 1.18571996796E-01 1.22460506930E-01 1.26472031914E-01 1.30610160645E-01 1.34878565957E-01 1.39281005064E-01 1.43821319857E-01 1.48503437056E-01 1.53331368193E-01 1.58309209404E-01 1.63441141029E-01 1.68731426978E-01 1.74184413860E-01 1.79804529844E-01 1.85596283218E-01 1.91564260640E-01 1.97713125032E-01 2.04047613088E-01 2.10572532376E-01 2.17292757977E-01 2.24213228628E-01 2.31338942335E-01 2.38674951385E-01 2.46226356731E-01 2.53998301678E-01 2.61995964811E-01 2.70224552104E-01 2.78689288143E-01 2.87395406369E-01 2.96348138285E-01 3.05552701515E-01 3.15014286631E-01 3.24738042649E-01 3.34729061070E-01 3.44992358369E-01 3.55532856781E-01 3.66355363282E-01 3.77464546590E-01 3.88864912065E-01 4.00560774324E-01 4.12556227432E-01 4.24855112466E-01 4.37460982300E-01 4.50377063397E-01 4.63606214442E-01 4.77150881598E-01 4.91013050204E-01 5.05194192710E-01 5.19695212658E-01 5.34516384515E-01 5.49657289191E-01 5.65116745060E-01 5.80892734345E-01 5.96982324730E-01 6.13381586109E-01 6.30085502382E-01 6.47087878276E-01 6.64381241185E-01 6.81956738088E-01 6.99804027615E-01 7.17911167433E-01 7.36264497117E-01 7.54848516751E-01 7.73645761532E-01 7.92636672674E-01 8.11799464926E-01 8.31109991013E-01 8.50541603256E-01 8.70065012569E-01 8.89648144900E-01 9.09255994999E-01 9.28850477174E-01 9.48390272333E-01 9.67830670245E-01 9.87123405393E-01 1.00621648422E+00 1.02505400083E+00 1.04357593728E+00 1.06171794395E+00 1.07941109400E+00 1.09658160543E+00 1.11315052269E+00 1.12903334927E+00 1.14413962168E+00 1.15837241499E+00 1.17162777008E+00 1.18379403393E+00 1.19475110609E+00 1.20436958830E+00 1.21250983946E+00 1.21902094681E+00 1.22373963503E+00 1.22648915101E+00 1.22707818208E+00 1.22529989194E+00 1.22093119129E+00 1.21373240073E+00 1.20344751168E+00 1.18980530685E+00 1.17252166474E+00 1.15130343918E+00 1.12585437164E+00 1.09588355276E+00 1.06111699005E+00 1.02131284492E+00 9.76280853046E-01 9.25906310863E-01 8.70178763959E-01 8.09225133119E-01 7.43346420175E-01 6.73056312451E-01 5.99118925133E-01 5.22581580381E-01 4.44796948218E-01 3.67427138179E-01 2.92420552091E-01 2.21950647469E-01 1.58304389821E-01 1.03707214255E-01 6.00707524767E-02 2.86491265759E-02 9.58860330500E-03 1.35277905460E-03 6.89171091285E-14 -1.84727495358E-17 -3.65944531223E-17 -1.50101669480E-17 -4.57087029195E-17 1.77645705415E-17 -1.03195707169E-17 6.75975141633E-17 4.29791024409E-17 7.54690440162E-17 -3.52553776540E-17 7.00356056733E-17 -3.67770628477E-17 -4.47959890631E-17 -4.16431383430E-17 2 Number of nonzero Dij 1 1 6.96344103766E+00 2 2 3.32922796039E+00 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 9.00000000000E-01 2 9.00000000000E-01 3 9.00000000000E-01 1 1 0 i j (l(j)) 0.00000000000E+00 Q_int 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 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