Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 31 3 15 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 0.00000000000 1.50000000000 -5.16207974500 3P 3 1 6.00 0.00000000000 1.60000000000 -3.23699335700 4S 4 0 2.00 0.00000000000 1.50000000000 -0.34560090100 3D 3 2 3.00 0.00000000000 1.70000000000 -0.37960483100 0 Version Number V Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PBX PBC PBE Exchange-Correlation functional 13.00000000000 Z valence -144.45716503800 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 853 Number of points in mesh 4 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 3S 0 2.00 3P 1 6.00 4S 0 2.00 3D 2 3.00 0.00000000000E+00 1.84220909043E-06 3.71590817425E-06 5.62163552895E-06 7.55993863312E-06 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2.29022438727E-10 2.33324457070E-10 2.37723285491E-10 2.42217456582E-10 2.46803956518E-10 2.51446541437E-10 2.56234241375E-10 2.61087335323E-10 2.66066245467E-10 2.71140848690E-10 2.76313228029E-10 2.81584774958E-10 2.87041907574E-10 2.92501717369E-10 2.98196660027E-10 3.03909237771E-10 3.09845238350E-10 3.15838597617E-10 3.22028193538E-10 3.28309955536E-10 3.34772186972E-10 3.41375950131E-10 3.48080237388E-10 3.55031219196E-10 3.62064421661E-10 3.69340520628E-10 3.76775945901E-10 3.84321941739E-10 3.92174274756E-10 4.00110687910E-10 4.08303240944E-10 4.16729751528E-10 4.25312955040E-10 4.34146085678E-10 4.43213146476E-10 4.52569306982E-10 4.62059215440E-10 4.71882425471E-10 4.81952193066E-10 4.92404954789E-10 5.03009736198E-10 5.13953406306E-10 5.25211166473E-10 5.36876828668E-10 5.48733313536E-10 5.61052075640E-10 5.73744364868E-10 5.86684932768E-10 6.00240213741E-10 6.14027357609E-10 6.28298224298E-10 6.43095688874E-10 6.58246861461E-10 6.73875948723E-10 6.90261042214E-10 7.06765070138E-10 7.24278305603E-10 7.41941758034E-10 7.60560065730E-10 7.79607689624E-10 7.99421699726E-10 8.19872358953E-10 8.40964306517E-10 8.63098042638E-10 8.85645201672E-10 9.09250152482E-10 9.33640155756E-10 9.58957515704E-10 9.85422380642E-10 1.01232747821E-09 1.04085258011E-09 1.07018796551E-09 1.10069290291E-09 1.13220247560E-09 1.16538389361E-09 1.19960205552E-09 1.23522978861E-09 1.27233616002E-09 1.31054730866E-09 1.35105279978E-09 1.39274308526E-09 1.43619515879E-09 1.48153761345E-09 1.52878273408E-09 1.57796501778E-09 1.62958297383E-09 1.68275857937E-09 1.73883717282E-09 1.79732169516E-09 1.85766892216E-09 1.92158461891E-09 1.98743287196E-09 2.05732513273E-09 2.12935171365E-09 2.20499958321E-09 2.28402456055E-09 2.36659890250E-09 2.45305342248E-09 2.54370722957E-09 2.63775150809E-09 2.73678171102E-09 2.84033512121E-09 2.94869886188E-09 3.06209885154E-09 3.18047306984E-09 3.30537179904E-09 3.43495022471E-09 3.57241494292E-09 3.71411569803E-09 3.86447831391E-09 4.02163008511E-09 4.18579411903E-09 4.35862825809E-09 4.53917688567E-09 4.72914202260E-09 4.92808063296E-09 5.13650399227E-09 5.35580077743E-09 5.58486452965E-09 5.82667143496E-09 6.07892808000E-09 6.34447039030E-09 6.62321790314E-09 6.91601888813E-09 7.22223384195E-09 7.54531544869E-09 7.88365123609E-09 8.23896824537E-09 8.61268903259E-09 9.00452592613E-09 9.41678227611E-09 9.84905459556E-09 1.03040163297E-08 1.07812214818E-08 1.12834268928E-08 1.18108923822E-08 1.23643743980E-08 1.29476207354E-08 1.35587986263E-08 1.42025986931E-08 1.48788737743E-08 1.55894504697E-08 1.63359443209E-08 1.71223036137E-08 1.79477584141E-08 1.88160081364E-08 1.97283627799E-08 2.06890703148E-08 2.16972350284E-08 2.27592069154E-08 2.38750999125E-08 2.50487563986E-08 2.62825995056E-08 2.75806613582E-08 2.89464145316E-08 3.03819216717E-08 3.18923751032E-08 3.34804555594E-08 3.51516822909E-08 3.69097197276E-08 3.87581782812E-08 4.07027804655E-08 4.27500663127E-08 4.49003675632E-08 4.71659985538E-08 4.95478315126E-08 5.20540090635E-08 5.46916409805E-08 5.74643753730E-08 6.03838443955E-08 6.34542198163E-08 6.66863807898E-08 7.00837273188E-08 7.36625168533E-08 7.74257484280E-08 8.13869966588E-08 8.55533150611E-08 8.99377377216E-08 9.45531135000E-08 9.94085812435E-08 1.04517902101E-07 1.09893190265E-07 1.15553814311E-07 1.21504582445E-07 1.27773450963E-07 1.34364686361E-07 1.41305901898E-07 1.48607500643E-07 1.56291026547E-07 1.64381175929E-07 1.72890885696E-07 1.81850696472E-07 1.91277489824E-07 2.01198881336E-07 2.11640693938E-07 2.22631551938E-07 2.34198202606E-07 2.46369788152E-07 2.59185778794E-07 2.72666908607E-07 2.86862460247E-07 3.01799648871E-07 3.17524331918E-07 3.34069755605E-07 3.51491647194E-07 3.69820955560E-07 3.89123170470E-07 4.09430237493E-07 4.30810076000E-07 4.53315645694E-07 4.77002699051E-07 5.01932697800E-07 5.28181697968E-07 5.55804833254E-07 5.84884334760E-07 6.15497273880E-07 6.47719758053E-07 6.81639572356E-07 7.17347279535E-07 7.54931799868E-07 7.94504726603E-07 8.36158918178E-07 8.80006706698E-07 9.26176894237E-07 9.74768727776E-07 1.02593744842E-06 1.07980093015E-06 1.13650311002E-06 1.19621294125E-06 1.25906408413E-06 1.32524434136E-06 1.39491810819E-06 1.46827984502E-06 1.54551637783E-06 1.62684741690E-06 1.71247148735E-06 1.80264164043E-06 1.89758446748E-06 1.99755060283E-06 2.10282592035E-06 2.21367938693E-06 2.33041334068E-06 2.45334920029E-06 2.58280638565E-06 2.71914494498E-06 2.86273276055E-06 3.01395330306E-06 3.17321542453E-06 3.34097453268E-06 3.51764782931E-06 3.70375358140E-06 3.89977991545E-06 4.10626463196E-06 4.32377727029E-06 4.55291713814E-06 4.79429533430E-06 5.04860792572E-06 5.31653034165E-06 5.59880409062E-06 5.89622613693E-06 6.20959839185E-06 6.53981925386E-06 6.88778747982E-06 7.25446814081E-06 7.64091933713E-06 8.04818756648E-06 8.47743541678E-06 8.92986676106E-06 9.40677404142E-06 9.90947362925E-06 1.04394216709E-05 1.09981324914E-05 1.15871572680E-05 1.22082276720E-05 1.28631059106E-05 1.35536780382E-05 1.42819412142E-05 1.50500019280E-05 1.58601047681E-05 1.67145971041E-05 1.76159855582E-05 1.85669202214E-05 1.95702044461E-05 2.06288150370E-05 2.17458598176E-05 2.29247287664E-05 2.41689005636E-05 2.54821367532E-05 2.68684187783E-05 2.83319048396E-05 2.98770877168E-05 3.15086991326E-05 3.32317150512E-05 3.50514947970E-05 3.69736745012E-05 3.90042168074E-05 4.11495390569E-05 4.34163478670E-05 4.58118503952E-05 4.83436495821E-05 5.10198615888E-05 5.38491070816E-05 5.68405039153E-05 6.00038131080E-05 6.33494087287E-05 6.68882507087E-05 7.06321061424E-05 7.45934500830E-05 7.87855258077E-05 8.32225411703E-05 8.79194790463E-05 9.28925046318E-05 9.81586101497E-05 1.03736126578E-04 1.09644451292E-04 1.15904327869E-04 1.22537891862E-04 1.29568766499E-04 1.37022137881E-04 1.44924880359E-04 1.53305805844E-04 1.62195501119E-04 1.71626870327E-04 1.81634867024E-04 1.92256993467E-04 2.03533322548E-04 2.15506658880E-04 2.28222887398E-04 2.41731024813E-04 2.56083541196E-04 2.71336737498E-04 2.87550672825E-04 3.04789949747E-04 3.23123534326E-04 3.42625477736E-04 3.63375146251E-04 3.85457588644E-04 4.08963953715E-04 4.33992219125E-04 4.60647235950E-04 4.89041646120E-04 5.19296436704E-04 5.51541237839E-04 5.85915555845E-04 6.22568888109E-04 6.61662071841E-04 7.03367811502E-04 7.47871523217E-04 7.95372822596E-04 8.46085914155E-04 9.00241388686E-04 9.58086813352E-04 1.01988894355E-03 1.08593410333E-03 1.15653073901E-03 1.23201045015E-03 1.31273016821E-03 1.39907374529E-03 1.49145457940E-03 1.59031737609E-03 1.69614096836E-03 1.80944065019E-03 1.93077131635E-03 2.06073035705E-03 2.19996086387E-03 2.34915543694E-03 2.50905969946E-03 2.68047677443E-03 2.86427125044E-03 3.06137420595E-03 3.27278858634E-03 3.49959384724E-03 3.74295293920E-03 4.00411771830E-03 4.28443620040E-03 4.58535993187E-03 4.90845146645E-03 5.25539294979E-03 5.62799542673E-03 6.02820759755E-03 6.45812729048E-03 6.92001121287E-03 7.41628823427E-03 7.94957026953E-03 8.52266735734E-03 9.13860074420E-03 9.80061911159E-03 1.05122141649E-02 1.12771383419E-02 1.20994234217E-02 1.29833993524E-02 1.39337161882E-02 1.49553646354E-02 1.60537009025E-02 1.72344699771E-02 1.85038323719E-02 1.98683913062E-02 2.13352211298E-02 2.29118982559E-02 2.46065317725E-02 2.64277978456E-02 2.83849724387E-02 3.04879694386E-02 3.27473749772E-02 3.51744891765E-02 3.77813624982E-02 4.05808383552E-02 4.35865940563E-02 4.68131822486E-02 5.02760736835E-02 5.39917000217E-02 5.79774950184E-02 6.22519366378E-02 6.68345872934E-02 7.17461310650E-02 7.70084113019E-02 8.26444610478E-02 8.86785336548E-02 9.51361236461E-02 1.02043985859E-01 1.09430142259E-01 1.17323885136E-01 1.25755762377E-01 1.34757559195E-01 1.44362255335E-01 1.54603975518E-01 1.65517910302E-01 1.77140225503E-01 1.89507936018E-01 2.02658760844E-01 2.16630938091E-01 2.31463011842E-01 2.47193571476E-01 2.63860954513E-01 2.81502893686E-01 3.00156116209E-01 3.19855879927E-01 3.40635445901E-01 3.62525485587E-01 3.85553405786E-01 4.09742599665E-01 4.35111607226E-01 4.61673188386E-01 4.89433296397E-01 5.18389957698E-01 5.48532040306E-01 5.79837929366E-01 6.12274084302E-01 6.45793505382E-01 6.80334087406E-01 7.15816893506E-01 7.52144329218E-01 7.89198262418E-01 8.26838075818E-01 8.64898702339E-01 9.03188654223E-01 9.41488089931E-01 9.79546967319E-01 1.01708332210E+00 1.05378175363E+00 1.08929216920E+00 1.12322889359E+00 1.15517021757E+00 1.18465851271E+00 1.21120101939E+00 1.23427145072E+00 1.25331254359E+00 1.26773973158E+00 1.27694607253E+00 1.28030862797E+00 1.27719642907E+00 1.26698021745E+00 1.24904407542E+00 1.22279909742E+00 1.18769915785E+00 1.14325883025E+00 1.08907341162E+00 1.02484092807E+00 9.50385895238E-01 8.65684438944E-01 7.70890262220E-01 6.66360688248E-01 5.52681843843E-01 4.30691731778E-01 3.01499710823E-01 1.66500559344E-01 2.73810252021E-02 -1.13883548835E-01 -2.55045169950E-01 -3.93614548604E-01 -5.26910726969E-01 -6.52131738666E-01 -7.66448608978E-01 -8.67124274191E-01 -9.51657684783E-01 -1.01795149689E+00 -1.06449905193E+00 -1.09058269932E+00 -1.09647074483E+00 -1.08359423041E+00 -1.05467730283E+00 -1.01378607967E+00 -9.66250884236E-01 -9.18405905869E-01 -8.77079794225E-01 -8.48761810665E-01 -8.38363818282E-01 -8.47502467000E-01 -8.72243639103E-01 -9.00303290407E-01 -9.07682840058E-01 -8.55771285393E-01 -6.81290851409E-01 -3.91626724743E-01 -1.48402646868E-01 -3.48093460117E-03 8.95203741820E-04 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 -1.91785872194E+00 1 2 -4.48509709260E-01 2 2 -4.51817312386E-01 3 3 1.68686968813E+00 3 4 4.19022878286E+00 4 4 6.80492332800E+00 5 5 1.44836903754E+01 5 6 2.29005477094E+01 6 6 3.57126272509E+01 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.10000000000E+00 2 1.10000000000E+00 3 1.10000000000E+00 4 1.10000000000E+00 5 1.10000000000E+00 1 1 0 i j (l(j)) -3.56927221026E-01 Q_int 0.00000000000E+00 -4.52896552722E-11 -1.84268508122E-10 -4.21741699231E-10 -7.62706966517E-10 -1.21236174591E-09 -1.77611052483E-09 -2.45957245718E-09 -3.26858924907E-09 -4.20923332472E-09 -5.28781628225E-09 -6.51089764972E-09 -7.88529395165E-09 -9.41808809706E-09 -1.11166391003E-08 -1.29885921458E-08 -1.50418890101E-08 -1.72847788515E-08 -1.97258293820E-08 -2.23739384347E-08 -2.52383459389E-08 -2.83286463193E-08 -3.16548013321E-08 -3.52271533553E-08 -3.90564391466E-08 -4.31538040875E-08 -4.75308169293E-08 -5.21994850586E-08 -5.71722703006E-08 -6.24621052789E-08 -6.80824103515E-08 -7.40471111425E-08 -8.03706566902E-08 -8.70680382339E-08 -9.41548086609E-08 -1.01647102637E-07 -1.09561657443E-07 -1.17915834545E-07 -1.26727641922E-07 -1.36015757172E-07 -1.45799551439E-07 -1.56099114165E-07 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