Generated using "atomic" code by A. Dal Corso (espresso distribution) Author: A.Allouche Generation date: 6Sep2006 Be 0 The Pseudo was generated with a Non-Relativistic Calculation 2 1.5000000E+00 L component and cutoff radius for Local Potential nl pn l occ Rcut Rcut US E pseu 2S 1 0 2.00 1.50000000000 3.00000000000 -0.41228828182 2S 1 0 0.00 1.50000000000 3.00000000000 -0.14841885940 2P 2 1 0.00 1.50000000000 3.00000000000 -0.14843503147 2P 2 1 0.00 1.50000000000 3.00000000000 0.10000000000 3D 3 2 -2.00 1.50000000000 1.50000000000 0.15000000000 0 Version Number Be Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PBX PBC PBE Exchange-Correlation functional 2.00000000000 Z valence -2.01582837076 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 2 Max angular momentum component 1041 Number of points in mesh 2 4 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 2S 0 2.00 2P 1 0.00 2.27970491389E-04 2.30838007167E-04 2.33741591854E-04 2.36681699140E-04 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8.16004577364E-01 8.36658449928E-01 8.57834764248E-01 8.79547369708E-01 9.01808871400E-01 9.24634302938E-01 9.48036804971E-01 9.72031781759E-01 9.96634058910E-01 1.02185842570E+00 1.04772144155E+00 1.07423894661E+00 1.10142696964E+00 1.12930335340E+00 1.15788506787E+00 1.18718943167E+00 1.21723604909E+00 1.24804203433E+00 1.27962781550E+00 1.31201323656E+00 1.34521712267E+00 1.37926147851E+00 1.41416696395E+00 1.44995616102E+00 1.48664930736E+00 1.52427218551E+00 1.56284608599E+00 1.60239532011E+00 1.64294625898E+00 1.68452166166E+00 1.72714912484E+00 1.77085478195E+00 1.81566625101E+00 1.86161046923E+00 1.90871727232E+00 1.95701463831E+00 2.00653443058E+00 2.05730503832E+00 2.10936182552E+00 2.16273271978E+00 2.21745477446E+00 2.27355853954E+00 2.33108329433E+00 2.39006064438E+00 2.45052996331E+00 2.51252784321E+00 2.57609222481E+00 2.64126484808E+00 2.70808349964E+00 2.77659170006E+00 2.84683185416E+00 2.91884616838E+00 2.99268102363E+00 3.06838189238E+00 3.14599514906E+00 3.22556980770E+00 3.30715449220E+00 3.39080092677E+00 3.47655988737E+00 3.56448530037E+00 3.65463159854E+00 3.74705438797E+00 3.84181118351E+00 3.93896096580E+00 4.03856328974E+00 4.14068065058E+00 4.24537546001E+00 4.35271314028E+00 4.46275969356E+00 4.57558341610E+00 4.69125396030E+00 4.80984272011E+00 4.93142334054E+00 5.05607010884E+00 5.18386069983E+00 5.31487354110E+00 5.44918940915E+00 5.58689101561E+00 5.72806338042E+00 5.87279307071E+00 6.02116914440E+00 6.17328292036E+00 6.32922751682E+00 6.48909905809E+00 6.65299500571E+00 6.82101626752E+00 6.99326534098E+00 7.16984765594E+00 7.35087130357E+00 7.53644634995E+00 7.72668654367E+00 7.92170713237E+00 8.12162710782E+00 8.32656832266E+00 8.53665410320E+00 8.75201346167E+00 8.97277500074E+00 9.19907350516E+00 9.43104513593E+00 9.66882962392E+00 9.91257041883E+00 1.01624136668E+01 1.04185094343E+01 1.06810109521E+01 1.09500753319E+01 1.12258627285E+01 1.15085375183E+01 1.17982675291E+01 1.20952244211E+01 1.23995839198E+01 1.27115249850E+01 1.30312319063E+01 1.33588912049E+01 1.36946953384E+01 1.40388395576E+01 1.43915241384E+01 1.47529531610E+01 1.51233354002E+01 1.55028838440E+01 1.58918157179E+01 1.62903532465E+01 1.66987225148E+01 1.71171547686E+01 1.75458852904E+01 1.79851544382E+01 1.84352070086E+01 1.88962922737E+01 1.93686643548E+01 1.98525822031E+01 2.03483089838E+01 2.08561128018E+01 2.13762662546E+01 2.19090466902E+01 2.24547357224E+01 2.30136195441E+01 2.35859888405E+01 2.41721384807E+01 2.47723675324E+01 2.53869793029E+01 2.60162808672E+01 2.66605831797E+01 2.73202008601E+01 2.79954518244E+01 2.86866572333E+01 2.93941412893E+01 3.01182306157E+01 3.08592545091E+01 3.16175438997E+01 3.23934317544E+01 3.31872518525E+01 3.39993390798E+01 3.48300284547E+01 3.56796546380E+01 3.65485516359E+01 3.74370517773E+01 3.83454853271E+01 3.92741796145E+01 4.02234580659E+01 4.11936396876E+01 4.21850378176E+01 4.31979591890E+01 4.42327028449E+01 4.52895590561E+01 4.63688078455E+01 4.74707178205E+01 4.85955446505E+01 4.97435294335E+01 5.09148972864E+01 5.21098552022E+01 5.33285905109E+01 5.45712686523E+01 5.58380311028E+01 5.71289931311E+01 5.84442413432E+01 5.97838310651E+01 6.11477838365E+01 6.25360842331E+01 6.39486771076E+01 6.53854642505E+01 6.68463010201E+01 6.83309928422E+01 6.98392914264E+01 7.13708908355E+01 7.29254234422E+01 7.45024555369E+01 7.61014828246E+01 7.77219258277E+01 7.93631248601E+01 8.10243349832E+01 8.27047207619E+01 8.44033507027E+01 8.61191916358E+01 8.78511028802E+01 8.95978301971E+01 9.13579996731E+01 9.31301113575E+01 9.49125328917E+01 9.67034928882E+01 9.85010744115E+01 1.00303208276E+02 1.02107666283E+02 1.03912054718E+02 1.05713807580E+02 1.07510180165E+02 1.09298242726E+02 1.11074874284E+02 1.12836756873E+02 1.14580370018E+02 1.16301985616E+02 1.17997663584E+02 1.19663247734E+02 1.21294362814E+02 1.22886411986E+02 1.24434575590E+02 1.25933810686E+02 1.27378852258E+02 1.28764215268E+02 1.30084198743E+02 1.31332891346E+02 1.32504178799E+02 1.33591753609E+02 1.34589126910E+02 1.35489642845E+02 1.36286495727E+02 1.36972750079E+02 1.37541363773E+02 1.37985214717E+02 1.38297130971E+02 1.38469924768E+02 1.38496430635E+02 1.38369547602E+02 1.38082286042E+02 1.37627818947E+02 1.36999537993E+02 1.36191114541E+02 1.35196565410E+02 1.34010323674E+02 1.32627314328E+02 1.31043034660E+02 1.29253639249E+02 1.27256029146E+02 1.25047944955E+02 1.22628063120E+02 1.19996094850E+02 1.17152886661E+02 1.14100521648E+02 1.10842419995E+02 1.07383437352E+02 1.03729959206E+02 9.98899891476E+01 9.58732286688E+01 9.16911457001E+01 8.73570287362E+01 8.28860230701E+01 7.82951453015E+01 7.36032715193E+01 6.88310949241E+01 6.40010472641E+01 5.91371791244E+01 5.42649931405E+01 4.94112244734E+01 4.46035626810E+01 3.98703094838E+01 3.52399673057E+01 3.07407544700E+01 2.64000442128E+01 2.22437264922E+01 1.82954945970E+01 1.45760618127E+01 1.11023183110E+01 7.88644465293E+00 4.93500592352E+00 2.24806046736E+00 -1.81670666590E-01 -2.36951231343E+00 -4.33934232886E+00 -6.12379508993E+00 -7.76403246186E+00 -9.30892038633E+00 -1.08134105286E+01 -1.23358795026E+01 -1.39341224049E+01 -1.56596310423E+01 -1.75497074896E+01 -1.96168693871E+01 -2.18348898887E+01 -2.41206811141E+01 -2.63493934089E+01 -2.84834559127E+01 -3.05152115143E+01 -3.24375374873E+01 -3.42437008675E+01 -3.59272430946E+01 -3.74818910336E+01 -3.89014921956E+01 -4.01799727537E+01 -4.13113168533E+01 -4.22895660509E+01 -4.31088374535E+01 -4.37633591553E+01 -4.42475214722E+01 -4.45559424330E+01 -4.46835461213E+01 -4.46256523731E+01 -4.43780765589E+01 -4.39372382371E+01 -4.33002776781E+01 -4.24651791620E+01 -4.14309004381E+01 -4.01975073549E+01 -3.87663132356E+01 -3.71400221059E+01 -3.53228753919E+01 -3.33208011738E+01 -3.11415655139E+01 -2.87949249421E+01 -2.62927792080E+01 -2.36493233253E+01 -2.08811976801E+01 -1.80076348236E+01 -1.50506014243E+01 -1.20349335326E+01 -8.98846315554E+00 -5.94213385110E+00 -2.93010274929E+00 1.01737905549E-02 2.83787408740E+00 5.50876798241E+00 7.97520037006E+00 1.01861054403E+01 1.20870559029E+01 1.36203517906E+01 1.47251535816E+01 1.53376645858E+01 1.53913689602E+01 1.48173182140E+01 1.35445923697E+01 1.14997664874E+01 8.61679891688E+00 4.74648458002E+00 5.42510185216E-01 -5.37866441790E-02 5.33262456177E-03 -5.28698175723E-04 5.24174661797E-05 -5.19707993629E-06 5.15552174859E-07 -5.12477042901E-08 5.16461166152E-09 -5.90701369407E-10 1.32719476110E-10 1.50 3.00 2P 6 Number of nonzero Dij 1 1 1.73476176572E-01 1 2 -1.43924827892E-01 2 2 1.20465014769E-01 3 3 1.45969047036E-01 3 4 1.80959770439E-01 4 4 2.24234190301E-01 0 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1 0 i j (l(j)) -1.66834750574E-01 Q_int -1.75608139750E-08 -1.80053680807E-08 -1.84611761264E-08 -1.89285230067E-08 -1.94077008287E-08 -1.98990090941E-08 -2.04027548864E-08 -2.09192530630E-08 -2.14488264520E-08 -2.19918060541E-08 -2.25485312489E-08 -2.31193500078E-08 -2.37046191110E-08 -2.43047043706E-08 -2.49199808593E-08 -2.55508331448E-08 -2.61976555303E-08 -2.68608523007E-08 -2.75408379753E-08 -2.82380375672E-08 -2.89528868488E-08 -2.96858326238E-08 -3.04373330072E-08 -3.12078577110E-08 -3.19978883379E-08 -3.28079186827E-08 -3.36384550405E-08 -3.44900165233E-08 -3.53631353846E-08 -3.62583573518E-08 -3.71762419676E-08 -3.81173629394E-08 -3.90823084982E-08 -4.00716817661E-08 -4.10861011334E-08 -4.21262006448E-08 -4.31926303960E-08 -4.42860569400E-08 -4.54071637037E-08 -4.65566514147E-08 -4.77352385401E-08 -4.89436617346E-08 -5.01826763016E-08 -5.14530566651E-08 -5.27555968537E-08 -5.40911109969E-08 -5.54604338339E-08 -5.68644212355E-08 -5.83039507389E-08 -5.97799220963E-08 -6.12932578371E-08 -6.28449038448E-08 -6.44358299478E-08 -6.60670305259E-08 -6.77395251319E-08 -6.94543591284E-08 -7.12126043415E-08 -7.30153597308E-08 -7.48637520762E-08 -7.67589366818E-08 -7.87020980987E-08 -8.06944508648E-08 -8.27372402643E-08 -8.48317431057E-08 -8.69792685201E-08 -8.91811587794E-08 -9.14387901352E-08 -9.37535736789E-08 -9.61269562239E-08 -9.85604212100E-08 -1.01055489630E-07 -1.03613720981E-07 -1.06236714239E-07 -1.08926108858E-07 -1.11683585794E-07 -1.14510868559E-07 -1.17409724294E-07 -1.20381964874E-07 -1.23429448046E-07 -1.26554078581E-07 -1.29757809472E-07 -1.33042643154E-07 -1.36410632749E-07 -1.39863883358E-07 -1.43404553372E-07 -1.47034855819E-07 -1.50757059754E-07 -1.54573491671E-07 -1.58486536959E-07 -1.62498641394E-07 -1.66612312667E-07 -1.70830121952E-07 -1.75154705511E-07 -1.79588766343E-07 -1.84135075875E-07 -1.88796475692E-07 -1.93575879314E-07 -1.98476274016E-07 -2.03500722698E-07 -2.08652365795E-07 -2.13934423244E-07 -2.19350196494E-07 -2.24903070571E-07 -2.30596516191E-07 -2.36434091935E-07 -2.42419446465E-07 -2.48556320812E-07 -2.54848550712E-07 -2.61300069000E-07 -2.67914908071E-07 -2.74697202403E-07 -2.81651191136E-07 -2.88781220724E-07 -2.96091747652E-07 -3.03587341220E-07 -3.11272686401E-07 -3.19152586769E-07 -3.27231967496E-07 -3.35515878440E-07 -3.44009497293E-07 -3.52718132821E-07 -3.61647228181E-07 -3.70802364324E-07 -3.80189263481E-07 -3.89813792743E-07 -3.99681967725E-07 -4.09799956328E-07 -4.20174082591E-07 -4.30810830649E-07 -4.41716848779E-07 -4.52898953562E-07 -4.64364134137E-07 -4.76119556576E-07 -4.88172568356E-07 -5.00530702958E-07 -5.13201684571E-07 -5.26193432920E-07 -5.39514068219E-07 -5.53171916244E-07 -5.67175513535E-07 -5.81533612737E-07 -5.96255188065E-07 -6.11349440915E-07 -6.26825805616E-07 -6.42693955325E-07 -6.58963808074E-07 -6.75645532969E-07 -6.92749556544E-07 -7.10286569280E-07 -7.28267532285E-07 -7.46703684146E-07 -7.65606547953E-07 -7.84987938499E-07 -8.04859969669E-07 -8.25235062005E-07 -8.46125950475E-07 -8.67545692429E-07 -8.89507675761E-07 -9.12025627274E-07 -9.35113621264E-07 -9.58786088314E-07 -9.83057824312E-07 -1.00794399970E-06 -1.03346016895E-06 -1.05962228031E-06 -1.08644668573E-06 -1.11395015111E-06 -1.14214986678E-06 -1.17106345823E-06 -1.20070899715E-06 -1.23110501267E-06 -1.26227050303E-06 -1.29422494735E-06 -1.32698831789E-06 -1.36058109249E-06 -1.39502426738E-06 -1.43033937030E-06 -1.46654847394E-06 -1.50367420977E-06 -1.54173978215E-06 -1.58076898286E-06 -1.62078620594E-06 -1.66181646296E-06 -1.70388539865E-06 -1.74701930691E-06 -1.79124514726E-06 -1.83659056168E-06 -1.88308389189E-06 -1.93075419707E-06 -1.97963127201E-06 -2.02974566572E-06 -2.08112870055E-06 -2.13381249176E-06 -2.18782996756E-06 -2.24321488973E-06 -2.30000187469E-06 -2.35822641517E-06 -2.41792490233E-06 -2.47913464857E-06 -2.54189391081E-06 -2.60624191441E-06 -2.67221887768E-06 -2.73986603702E-06 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