Generated using Vanderbilt code, version 7 3 5 Author: unknown Generation date: 10 6 2004 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 1.80000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 3S 3 0 2.00 10.00000000000 1.80000000000 -2.58536302431 3P 3 1 6.00 10.00000000000 1.80000000000 -1.38431845897 4S 4 0 1.00 10.00000000000 1.80000000000 -0.17861978697 0 Version Number K Element US Ultrasoft pseudopotential F Nonlinear Core Correction SLA PZ NOGX NOGC PZ Exchange-Correlation functional 9.00000000000 Z valence -56.44696423726 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 2 Max angular momentum component 841 Number of points in mesh 3 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 3S 0 2.00 3P 1 6.00 4S 0 1.00 0.00000000000E+00 3.01160586119E-09 6.09945088773E-09 9.26546508328E-09 1.25116273098E-08 1.58399665243E-08 1.92525630471E-08 2.27515498623E-08 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2.14130113256E-12 2.19577820524E-12 2.25125424007E-12 2.30830021185E-12 2.36694066050E-12 2.42672077415E-12 2.48830000758E-12 2.55125207777E-12 2.61583157456E-12 2.68222053542E-12 2.74999248803E-12 2.81961722959E-12 2.89104285260E-12 2.96411612809E-12 3.03912565530E-12 3.11614348097E-12 3.19483721439E-12 3.27561112486E-12 3.35846263564E-12 3.44354671693E-12 3.53032008699E-12 3.61969579922E-12 3.71117293751E-12 3.80477443490E-12 3.90108481807E-12 3.99941504288E-12 4.10056092508E-12 4.20392226730E-12 4.30993571114E-12 4.41887153926E-12 4.53021951089E-12 4.64437412413E-12 4.76166958777E-12 4.88143420361E-12 5.00444751001E-12 5.13056189026E-12 5.25960248501E-12 5.39216037065E-12 5.52750196175E-12 5.66685763786E-12 5.80898043989E-12 5.95495504033E-12 6.10485532140E-12 6.25762369617E-12 6.41488618937E-12 6.57590349757E-12 6.74013566465E-12 6.90946820956E-12 7.08218853578E-12 7.25971873390E-12 7.44059928821E-12 7.62676858935E-12 7.81730642409E-12 8.01204759863E-12 8.21196825921E-12 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2.90981343339E-11 2.96009843260E-11 3.00936998684E-11 3.05818623838E-11 3.10608269209E-11 3.15277949948E-11 3.19820966996E-11 3.24218232069E-11 3.28444644671E-11 3.32425048916E-11 3.36211617495E-11 3.39729745132E-11 3.42947386813E-11 3.45819227391E-11 3.48254141710E-11 3.50392044683E-11 3.51947445064E-11 3.52993620703E-11 3.53519698266E-11 3.53341820806E-11 3.52412163303E-11 3.50802007931E-11 3.48234094883E-11 3.44729784955E-11 3.40239150620E-11 3.34503614995E-11 3.27586916098E-11 3.19242136739E-11 3.09447333884E-11 2.97942742668E-11 2.84706943812E-11 2.69459146313E-11 2.52127006229E-11 2.32439499388E-11 2.10232458582E-11 1.85259473136E-11 1.57330082383E-11 1.26153542493E-11 9.13816944158E-12 5.28343619147E-12 1.01413524575E-12 -3.71339725346E-12 -8.92193840912E-12 -1.46719466140E-11 -2.09850667697E-11 -2.79315190012E-11 -3.55456145129E-11 -4.39003565069E-11 -5.30282267150E-11 -6.30410868576E-11 -7.39588926948E-11 -8.58809727077E-11 -9.89021927415E-11 -1.13080615620E-10 -1.28541981251E-10 -1.45371194290E-10 -1.63680835132E-10 -1.83591169594E-10 -2.05242952952E-10 -2.28762776206E-10 -2.54299572531E-10 -2.82030107175E-10 -3.12122972828E-10 -3.44747774569E-10 -3.80143151895E-10 -4.18509133750E-10 -4.60076933871E-10 -5.05110755118E-10 -5.53887313541E-10 -6.06708784894E-10 -6.63889201663E-10 -7.25753059977E-10 -7.92729248503E-10 -8.65135739724E-10 -9.43512928720E-10 -1.02822674185E-09 -1.11984181263E-09 -1.21889174336E-09 -1.32592117572E-09 -1.44165073189E-09 -1.56664496103E-09 -1.70174891268E-09 -1.84768682598E-09 -2.00531215641E-09 -2.17559943600E-09 -2.35948666729E-09 -2.55804558046E-09 -2.77247989103E-09 -3.00396372859E-09 -3.25391594042E-09 -3.52370093170E-09 -3.81491265692E-09 -4.12926904861E-09 -4.46849133224E-09 -4.83463531191E-09 -5.22971516873E-09 -5.65606318416E-09 -6.11608125770E-09 -6.61239683725E-09 -7.14795381640E-09 -7.72565391135E-09 -8.34895381793E-09 -9.02128000539E-09 -9.74657195602E-09 -1.05289209877E-08 -1.13727857047E-08 -1.22829781034E-08 -1.32646777598E-08 -1.43234648896E-08 -1.54653815382E-08 -1.66968710660E-08 -1.80250329717E-08 -1.94572415826E-08 -2.10017636673E-08 -2.26673055059E-08 -2.44633546478E-08 -2.63999902525E-08 -2.84883373963E-08 -3.07400584425E-08 -3.31680262871E-08 -3.57859870669E-08 -3.86086441146E-08 -4.16520513643E-08 -4.49334563146E-08 -4.84713253219E-08 -5.22856985119E-08 -5.63981463851E-08 -6.08318866706E-08 -6.56120018688E-08 -7.07653806842E-08 -7.63213035506E-08 -8.23110049988E-08 -8.87683536216E-08 -9.57296525575E-08 -1.03234461318E-07 -1.11324932720E-07 -1.20046697553E-07 -1.29449012033E-07 -1.39584919257E-07 -1.50511471531E-07 -1.62290450817E-07 -1.74988108984E-07 -1.88675961398E-07 -2.03431508432E-07 -2.19337406784E-07 -2.36483713128E-07 -2.54966839011E-07 -2.74890847976E-07 -2.96368166722E-07 -3.19519540392E-07 -3.44475656123E-07 -3.71376897602E-07 -4.00374583118E-07 -4.31632323473E-07 -4.65325687879E-07 -5.01644883000E-07 -5.40793948702E-07 -5.82993430289E-07 -6.28480550969E-07 -6.77511668110E-07 -7.30362682031E-07 -7.87330594606E-07 -8.48736179716E-07 -9.14925055176E-07 -9.86269093194E-07 -1.06317000115E-06 -1.14606021540E-06 -1.23540570172E-06 -1.33170887728E-06 -1.43551145225E-06 -1.54739702858E-06 -1.66799424461E-06 -1.79798120147E-06 -1.93808850526E-06 -2.08910348953E-06 -2.25187454442E-06 -2.42731672773E-06 -2.61641486381E-06 -2.82023181234E-06 -3.03991189985E-06 -3.27668906823E-06 -3.53189248004E-06 -3.80695492689E-06 -4.10342066540E-06 -4.42295295457E-06 -4.76734549938E-06 -5.13853011126E-06 -5.53858855712E-06 -5.96976544281E-06 -6.43447705444E-06 -6.93533020063E-06 -7.47513104008E-06 -8.05690433398E-06 -8.68390944737E-06 -9.35965897333E-06 -1.00879352655E-05 -1.08728159321E-05 -1.17186934589E-05 -1.26302995956E-05 -1.36127327309E-05 -1.46714863833E-05 -1.58124770063E-05 -1.70420794100E-05 -1.83671608490E-05 -1.97951177098E-05 -2.13339202473E-05 -2.29921486608E-05 -2.47790494886E-05 -2.67045785787E-05 -2.87794610654E-05 -3.10152452796E-05 -3.34243699109E-05 -3.60202288959E-05 -3.88172451209E-05 -4.18309498226E-05 -4.50780645134E-05 -4.85765925399E-05 -5.23459172966E-05 -5.64069041545E-05 -6.07820144396E-05 -6.54954239466E-05 -7.05731553345E-05 -7.60432110312E-05 -8.19357278626E-05 -8.82831343682E-05 -9.51203189793E-05 -1.02484817830E-04 -1.10417010070E-04 -1.18960325659E-04 -1.28161474490E-04 -1.38070689054E-04 -1.48741975733E-04 -1.60233400467E-04 -1.72607379777E-04 -1.85930996651E-04 -2.00276342391E-04 -2.15720872094E-04 -2.32347794268E-04 -2.50246480518E-04 -2.69512901687E-04 -2.90250099541E-04 -3.12568674416E-04 -3.36587325457E-04 -3.62433399485E-04 -3.90243498542E-04 -4.20164108646E-04 -4.52352260045E-04 -4.86976256195E-04 -5.24216405402E-04 -5.64265825298E-04 -6.07331268528E-04 -6.53634007971E-04 -7.03410753981E-04 -7.56914630413E-04 -8.14416176802E-04 -8.76204415668E-04 -9.42587947907E-04 -1.01389609455E-03 -1.09048009043E-03 -1.17271428341E-03 -1.26099741203E-03 -1.35575385621E-03 -1.45743496373E-03 -1.56652033640E-03 -1.68351916291E-03 -1.80897150635E-03 -1.94344958349E-03 -2.08755899933E-03 -2.24193991888E-03 -2.40726812076E-03 -2.58425600616E-03 -2.77365334184E-03 -2.97624793101E-03 -3.19286596810E-03 -3.42437212461E-03 -3.67166930599E-03 -3.93569794657E-03 -4.21743487133E-03 -4.51789148148E-03 -4.83811132875E-03 -5.17916686419E-03 -5.54215515647E-03 -5.92819270055E-03 -6.33840876960E-03 -6.77393745244E-03 -7.23590799108E-03 -7.72543317785E-03 -8.24359567366E-03 -8.79143175662E-03 -9.36991238950E-03 -9.97992104796E-03 -1.06222280321E-02 -1.12974607730E-02 -1.20060696713E-02 -1.27482888753E-02 -1.35240915566E-02 -1.43331388704E-02 -1.51747221341E-02 -1.60476973660E-02 -1.69504114485E-02 -1.78806191790E-02 -1.88353902810E-02 -1.98110055651E-02 -2.08028413628E-02 -2.18052412711E-02 -2.28113744634E-02 -2.38130796363E-02 -2.48006938975E-02 -2.57628659253E-02 -2.66863530333E-02 -2.75558016719E-02 -2.83535116131E-02 -2.90591842097E-02 -2.96496554255E-02 -3.00986153711E-02 -3.03763164482E-02 -3.04492731044E-02 -3.02799576582E-02 -2.98264973671E-02 -2.90423798744E-02 -2.78761758515E-02 -2.62712895184E-02 -2.41657503942E-02 -2.14920621594E-02 -1.81771276048E-02 -1.41422721012E-02 -9.30339167390E-03 -3.57125598598E-03 3.14799942108E-03 1.09521526976E-02 1.99419033975E-02 3.02195612592E-02 4.18873638449E-02 5.50453692146E-02 6.97888670140E-02 8.62052521281E-02 1.04370307620E-01 1.24343849543E-01 1.46164698145E-01 1.69844955202E-01 1.95363592571E-01 2.22659389626E-01 2.51623300778E-01 2.82090391781E-01 3.13831553935E-01 3.46545292674E-01 3.79849992760E-01 4.13277182547E-01 4.46266461087E-01 4.78162902030E-01 5.08217908330E-01 5.35594649207E-01 5.59379346749E-01 5.78599778836E-01 5.92252387587E-01 5.99339292766E-01 5.98916251552E-01 5.90152107248E-01 5.72399459516E-01 5.45275061602E-01 5.08746721728E-01 4.63221158909E-01 4.09624274775E-01 3.49461657421E-01 2.84842926862E-01 2.18449066431E-01 1.53417729131E-01 9.31186588745E-02 4.07914242299E-02 -9.77020252688E-04 -3.09434582747E-02 -5.00496442151E-02 -6.23493114471E-02 -7.58860508967E-02 -1.03286476558E-01 -1.61700704305E-01 -2.71566236237E-01 -4.53520738293E-01 -7.22713188334E-01 -1.07990549183E+00 -1.49939487782E+00 -1.91542658287E+00 -2.21231833597E+00 -2.23038879461E+00 -1.81393897734E+00 -9.40464500417E-01 -1.11868309864E-01 1.11941043207E-02 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 9 Number of nonzero Dij 1 1 -6.74132860454E-01 1 2 1.42274719030E-01 2 2 -1.58072530994E+00 3 3 -1.06256043436E+00 3 4 1.39105272008E+00 4 4 1.95181761351E+00 5 5 1.02771599419E+01 5 6 1.16605194174E+01 6 6 1.12581673854E+01 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 8.00000000000E-01 2 8.00000000000E-01 3 8.00000000000E-01 4 8.00000000000E-01 5 8.00000000000E-01 1 1 0 i j (l(j)) -4.09409952485E-02 Q_int 0.00000000000E+00 -4.74814072975E-18 -1.94764048096E-17 -4.49429693580E-17 -8.19511238693E-17 -1.31351741136E-16 -1.94045878857E-16 -2.70987518734E-16 -3.63186450205E-16 -4.71711306344E-16 -5.97692759833E-16 -7.42326887323E-16 -9.06878710941E-16 -1.09268592613E-15 -1.30116282553E-15 -1.53380442897E-15 -1.79219083048E-15 -2.07799177331E-15 -2.39297146496E-15 -2.73899364466E-15 -3.11802691630E-15 -3.53215036058E-15 -3.98355944090E-15 -4.47457221818E-15 -5.00763589055E-15 -5.58533367483E-15 -6.21039204733E-15 -6.88568836275E-15 -7.61425887058E-15 -8.39930714962E-15 -9.24421298231E-15 -1.01525416914E-14 -1.11280539630E-14 -1.21747161814E-14 -1.32967113012E-14 -1.44984502860E-14 -1.57845841411E-14 -1.71600165725E-14 -1.86299173034E-14 -2.01997360830E-14 -2.18752174226E-14 -2.36624160968E-14 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