Generated using "atomic" code by A. Dal Corso (espresso distribution) Author: anonymous Generation date: 29Aug2008 O 0 The Pseudo was generated with a Non-Relativistic Calculation 2 1.4000000E+00 L component and cutoff radius for Local Potential nl pn l occ Rcut Rcut US E pseu 2S 1 0 2.00 1.40000000000 1.70000000000 -1.75769837719 2S 1 0 0.00 1.40000000000 1.70000000000 0.05000000000 2P 2 1 4.00 1.40000000000 1.70000000000 -0.66426296431 2P 2 1 0.00 1.40000000000 1.70000000000 0.05000000000 3D 3 2 -2.00 1.40000000000 1.40000000000 0.15000000000 0 Version Number O Element US Ultrasoft pseudopotential F Nonlinear Core Correction SLA PW PBX PBC PBE Exchange-Correlation functional 6.00000000000 Z valence -31.37674443028 Total energy 35.266 371.241 Suggested cutoff for wfc and rho 2 Max angular momentum component 1095 Number of points in mesh 5 4 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 2S 0 2.00 3S 0 0.00 2P 1 4.00 3P 1 0.00 3D 2 -2.00 1.13985245694E-04 1.15419003584E-04 1.16870795927E-04 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5.23841428918E-01 5.37069399029E-01 5.50630512833E-01 5.64533048665E-01 5.78785763845E-01 5.93397131327E-01 6.08376405103E-01 6.23732615553E-01 6.39475280454E-01 6.55613900110E-01 6.72158668426E-01 6.89119395703E-01 7.06506725070E-01 7.24331188173E-01 7.42603703901E-01 7.61335453508E-01 7.80537910501E-01 8.00222783956E-01 8.20402127607E-01 8.41088209079E-01 8.62293630690E-01 8.84031436379E-01 9.06314690471E-01 9.29157050265E-01 9.52572413714E-01 9.76574988671E-01 1.00117930755E+00 1.02640040605E+00 1.05225338852E+00 1.07875415155E+00 1.10591850707E+00 1.13376301614E+00 1.16230444685E+00 1.19156000599E+00 1.22154736912E+00 1.25228457534E+00 1.28379010829E+00 1.31608289053E+00 1.34918234385E+00 1.38310826336E+00 1.41788100022E+00 1.45352131371E+00 1.49005055764E+00 1.52749044811E+00 1.56586332296E+00 1.60519201230E+00 1.64549987609E+00 1.68681080766E+00 1.72914931471E+00 1.77254035173E+00 1.81700963014E+00 1.86258329468E+00 1.90928815589E+00 1.95715166583E+00 2.00620188751E+00 2.05646747310E+00 2.10797778884E+00 2.16076287007E+00 2.21485337869E+00 2.27028068326E+00 2.32707689067E+00 2.38527478987E+00 2.44490788051E+00 2.50601044060E+00 2.56861750252E+00 2.63276478442E+00 2.69848891002E+00 2.76582716286E+00 2.83481773147E+00 2.90549955869E+00 2.97791240040E+00 3.05209693166E+00 3.12809456875E+00 3.20594764706E+00 3.28569940392E+00 3.36739385272E+00 3.45107600480E+00 3.53679169200E+00 3.62458772751E+00 3.71451176011E+00 3.80661240683E+00 3.90093923423E+00 3.99754269485E+00 4.09647420895E+00 4.19778615770E+00 4.30153183835E+00 4.40776550276E+00 4.51654237625E+00 4.62791861823E+00 4.74195131385E+00 4.85869852703E+00 4.97821923099E+00 5.10057333073E+00 5.22582165907E+00 5.35402593241E+00 5.48524877153E+00 5.61955368049E+00 5.75700495774E+00 5.89766781102E+00 6.04160816944E+00 6.18889277602E+00 6.33958909099E+00 6.49376526721E+00 6.65149010458E+00 6.81283301983E+00 6.97786395145E+00 7.14665335184E+00 7.31927207518E+00 7.49579134447E+00 7.67628263071E+00 7.86081763232E+00 8.04946808707E+00 8.24230577369E+00 8.43940232515E+00 8.64082912660E+00 8.84665723205E+00 9.05695713957E+00 9.27179870629E+00 9.49125096587E+00 9.71538192776E+00 9.94425842543E+00 1.01779458654E+01 1.04165080493E+01 1.06600069068E+01 1.09085022490E+01 1.11620514947E+01 1.14207093772E+01 1.16845276265E+01 1.19535546319E+01 1.22278351005E+01 1.25074096323E+01 1.27923143637E+01 1.30825804831E+01 1.33782337856E+01 1.36792941851E+01 1.39857751604E+01 1.42976832328E+01 1.46150173208E+01 1.49377681496E+01 1.52659175582E+01 1.55994377944E+01 1.59382907573E+01 1.62824272069E+01 1.66317859153E+01 1.69862927853E+01 1.73458599015E+01 1.77103845605E+01 1.80797482063E+01 1.84538153587E+01 1.88324324507E+01 1.92154266336E+01 1.96026045088E+01 1.99937507975E+01 2.03886269939E+01 2.07869698843E+01 2.11884900751E+01 2.15928704375E+01 2.19997644706E+01 2.24087946434E+01 2.28195506607E+01 2.32315876791E+01 2.36444244712E+01 2.40575415418E+01 2.44703792185E+01 2.48823356635E+01 2.52927649129E+01 2.57009748420E+01 2.61062251397E+01 2.65077253012E+01 2.69046325663E+01 2.72960499579E+01 2.76810243048E+01 2.80585443377E+01 2.84275388622E+01 2.87868750252E+01 2.91353567063E+01 2.94717230543E+01 2.97946472031E+01 3.01027352018E+01 3.03945251847E+01 3.06684868383E+01 3.09230211803E+01 3.11564607359E+01 3.13670701008E+01 3.15530470346E+01 3.17125240178E+01 3.18435704730E+01 3.19441955957E+01 3.20123519099E+01 3.20459396556E+01 3.20428120023E+01 3.20007812261E+01 3.19176259169E+01 3.17910992556E+01 3.16189385228E+01 3.13988758297E+01 3.11286502213E+01 3.08060211881E+01 3.04287836787E+01 2.99947847056E+01 2.95019415566E+01 2.89482617172E+01 2.83318645333E+01 2.76510046336E+01 2.69040971600E+01 2.60897447723E+01 2.52067664456E+01 2.42542279680E+01 2.32314740853E+01 2.21381622188E+01 2.09742975164E+01 1.97402691580E+01 1.84368875841E+01 1.70654224081E+01 1.56276406569E+01 1.41258448960E+01 1.25629107618E+01 1.09423233634E+01 9.26821182757E+00 7.54538133544E+00 5.77934171761E+00 3.97633170274E+00 2.14333778659E+00 2.88106466116E-01 -1.58085133684E+00 -3.45426517774E+00 -5.32212074042E+00 -7.17368792433E+00 -8.99756303513E+00 -1.07817268965E+01 -1.25136207066E+01 -1.41802414588E+01 -1.57682587500E+01 -1.72641546319E+01 -1.86543879538E+01 -1.99255843929E+01 -2.10647527839E+01 -2.20595278196E+01 -2.28984382527E+01 -2.35711985810E+01 -2.40690207575E+01 -2.43849404978E+01 -2.45141504208E+01 -2.44543292706E+01 -2.42059527414E+01 -2.37725669489E+01 -2.31609999625E+01 -2.23814801149E+01 -2.14476215001E+01 -2.03762270671E+01 -1.91868475798E+01 -1.79010198211E+01 -1.65410894592E+01 -1.51285019099E+01 -1.36814176105E+01 -1.22114751770E+01 -1.07194855607E+01 -9.19862677161E+00 -7.66416519579E+00 -6.14076047870E+00 -4.65588868116E+00 -3.23989996834E+00 -1.92604869222E+00 -7.50491058005E-01 2.47755133484E-01 1.02689116203E+00 1.54249317375E+00 1.74746810340E+00 1.59454518096E+00 1.01479349308E+00 1.29774668390E-01 -1.28663832777E-02 1.27562510165E-03 -1.26470641945E-04 1.25388121254E-05 -1.24318142204E-06 1.23296748605E-07 -1.22174546080E-08 1.18006548713E-09 -1.04770564328E-10 2.90500680090E-11 1.40 1.70 2P 6 Number of nonzero Dij 1 1 1.07876776765E+00 1 2 5.22329909664E-01 2 2 -1.76444591812E-02 3 3 1.48277782772E+00 3 4 1.06449699036E+00 4 4 7.60864393646E-01 0 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1 0 i j (l(j)) -6.18234118853E-02 Q_int -1.77019545527E-08 -1.81500816442E-08 -1.86095531260E-08 -1.90806561825E-08 -1.95636852685E-08 -2.00589422928E-08 -2.05667368070E-08 -2.10873861990E-08 -2.16212158917E-08 -2.21685595459E-08 -2.27297592690E-08 -2.33051658290E-08 -2.38951388736E-08 -2.45000471550E-08 -2.51202687604E-08 -2.57561913484E-08 -2.64082123912E-08 -2.70767394230E-08 -2.77621902946E-08 -2.84649934351E-08 -2.91855881192E-08 -2.99244247416E-08 -3.06819650992E-08 -3.14586826791E-08 -3.22550629549E-08 -3.30716036898E-08 -3.39088152482E-08 -3.47672209143E-08 -3.56473572192E-08 -3.65497742765E-08 -3.74750361259E-08 -3.84237210859E-08 -3.93964221150E-08 -4.03937471827E-08 -4.14163196493E-08 -4.24647786554E-08 -4.35397795215E-08 -4.46419941578E-08 -4.57721114838E-08 -4.69308378591E-08 -4.81188975249E-08 -4.93370330566E-08 -5.05860058280E-08 -5.18665964870E-08 -5.31796054439E-08 -5.45258533714E-08 -5.59061817175E-08 -5.73214532316E-08 -5.87725525036E-08 -6.02603865171E-08 -6.17858852158E-08 -6.33500020852E-08 -6.49537147482E-08 -6.65980255765E-08 -6.82839623167E-08 -7.00125787332E-08 -7.17849552662E-08 -7.36021997075E-08 -7.54654478927E-08 -7.73758644113E-08 -7.93346433344E-08 -8.13430089609E-08 -8.34022165832E-08 -8.55135532713E-08 -8.76783386778E-08 -8.98979258621E-08 -9.21737021364E-08 -9.45070899330E-08 -9.68995476931E-08 -9.93525707784E-08 -1.01867692406E-07 -1.04446484605E-07 -1.07090559204E-07 -1.09801568832E-07 -1.12581207954E-07 -1.15431213934E-07 -1.18353368114E-07 -1.21349496932E-07 -1.24421473064E-07 -1.27571216589E-07 -1.30800696198E-07 -1.34111930414E-07 -1.37506988864E-07 -1.40987993565E-07 -1.44557120252E-07 -1.48216599742E-07 -1.51968719323E-07 -1.55815824186E-07 -1.59760318892E-07 -1.63804668870E-07 -1.67951401967E-07 -1.72203110017E-07 -1.76562450470E-07 -1.81032148048E-07 -1.85614996449E-07 -1.90313860094E-07 -1.95131675918E-07 -2.00071455203E-07 -2.05136285462E-07 -2.10329332369E-07 -2.15653841737E-07 -2.21113141545E-07 -2.26710644023E-07 -2.32449847779E-07 -2.38334339989E-07 -2.44367798639E-07 -2.50553994822E-07 -2.56896795097E-07 -2.63400163905E-07 -2.70068166047E-07 -2.76904969222E-07 -2.83914846638E-07 -2.91102179676E-07 -2.98471460633E-07 -3.06027295528E-07 -3.13774406981E-07 -3.21717637165E-07 -3.29861950833E-07 -3.38212438419E-07 -3.46774319222E-07 -3.55552944669E-07 -3.64553801654E-07 -3.73782515974E-07 -3.83244855842E-07 -3.92946735494E-07 -4.02894218883E-07 -4.13093523470E-07 -4.23551024112E-07 -4.34273257043E-07 -4.45266923963E-07 -4.56538896224E-07 -4.68096219125E-07 -4.79946116315E-07 -4.92095994311E-07 -5.04553447124E-07 -5.17326261005E-07 -5.30422419315E-07 -5.43850107511E-07 -5.57617718263E-07 -5.71733856702E-07 -5.86207345795E-07 -6.01047231859E-07 -6.16262790221E-07 -6.31863531008E-07 -6.47859205093E-07 -6.64259810194E-07 -6.81075597114E-07 -6.98317076157E-07 -7.15995023691E-07 -7.34120488883E-07 -7.52704800611E-07 -7.71759574537E-07 -7.91296720370E-07 -8.11328449313E-07 -8.31867281688E-07 -8.52926054768E-07 -8.74517930796E-07 -8.96656405211E-07 -9.19355315088E-07 -9.42628847780E-07 -9.66491549788E-07 -9.90958335851E-07 -1.01604449827E-06 -1.04176571647E-06 -1.06813806677E-06 -1.09517803249E-06 -1.12290251420E-06 -1.15132884028E-06 -1.18047477781E-06 -1.21035854360E-06 -1.24099881563E-06 -1.27241474469E-06 -1.30462596637E-06 -1.33765261333E-06 -1.37151532785E-06 -1.40623527478E-06 -1.44183415475E-06 -1.47833421771E-06 -1.51575827685E-06 -1.55412972289E-06 -1.59347253864E-06 -1.63381131402E-06 -1.67517126144E-06 -1.71757823154E-06 -1.76105872935E-06 -1.80563993082E-06 -1.85134969990E-06 -1.89821660583E-06 -1.94626994109E-06 -1.99553973967E-06 -2.04605679583E-06 -2.09785268336E-06 -2.15095977532E-06 -2.20541126426E-06 -2.26124118295E-06 -2.31848442567E-06 -2.37717677001E-06 -2.43735489924E-06 -2.49905642522E-06 -2.56231991189E-06 -2.62718489941E-06 -2.69369192884E-06 -2.76188256749E-06 -2.83179943488E-06 -2.90348622940E-06 -2.97698775559E-06 -3.05234995216E-06 -3.12961992068E-06 -3.20884595504E-06 -3.29007757160E-06 -3.37336554015E-06 -3.45876191563E-06 -3.54632007067E-06 -3.63609472893E-06 -3.72814199930E-06 -3.82251941096E-06 -3.91928594935E-06 -4.01850209299E-06 -4.12022985130E-06 -4.22453280334E-06 -4.33147613754E-06 -4.44112669244E-06 -4.55355299843E-06 -4.66882532063E-06 -4.78701570270E-06 -4.90819801197E-06 -5.03244798549E-06 -5.15984327744E-06 -5.29046350758E-06 -5.42439031106E-06 -5.56170738938E-06 -5.70250056272E-06 -5.84685782354E-06 -5.99486939157E-06 -6.14662777018E-06 -6.30222780419E-06 -6.46176673908E-06 -6.62534428179E-06 -6.79306266303E-06 -6.96502670109E-06 -7.14134386738E-06 -7.32212435356E-06 -7.50748114037E-06 -7.69753006822E-06 -7.89238990958E-06 -8.09218244315E-06 -8.29703252995E-06 -8.50706819133E-06 -8.72242068894E-06 -8.94322460674E-06 -9.16961793504E-06 -9.40174215675E-06 -9.63974233571E-06 -9.88376720735E-06 -1.01339692716E-05 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