Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 23 7 2013 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 2.15000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 5S 5 0 2.00 0.00000000000 1.90000000000 -1.28243919000 5P 5 1 5.00 0.00000000000 2.00000000000 -0.52167460000 0 Version Number I Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PSX PSC PBEsol Exchange-Correlation functional 7.00000000000 Z valence -65.00062296130 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 893 Number of points in mesh 2 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 5S 0 2.00 5P 1 5.00 0.00000000000E+00 1.07963228986E-09 2.18659560126E-09 3.32158182231E-09 4.48530035633E-09 5.67847856530E-09 6.90186222444E-09 8.15621598835E-09 9.44232386898E-09 1.07609897256E-08 1.21130377673E-08 1.34993130682E-08 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1.01760463432E-08 1.09750288387E-08 1.18364036316E-08 1.27650244263E-08 1.37661610202E-08 1.48454252854E-08 1.60089400078E-08 1.72632544175E-08 1.86154449049E-08 2.00731594951E-08 2.16445909702E-08 2.33386242013E-08 2.51648012908E-08 2.71334196022E-08 2.92555976544E-08 3.15432723191E-08 3.40093524033E-08 3.66677451276E-08 3.95334131779E-08 4.26225460154E-08 4.59525029368E-08 4.95420900329E-08 5.34115056781E-08 5.75825608939E-08 6.20787771699E-08 6.69254421854E-08 7.21498935598E-08 7.77815469384E-08 8.38521144958E-08 9.03958305134E-08 9.74494958447E-08 1.05052870133E-07 1.13248774982E-07 1.22083334850E-07 1.31606363209E-07 1.41871415771E-07 1.52936333580E-07 1.64863420299E-07 1.77719807968E-07 1.91577935173E-07 2.06515761939E-07 2.22617440249E-07 2.39973594536E-07 2.58681942964E-07 2.78847836159E-07 3.00584751638E-07 3.24015081598E-07 3.49270731792E-07 3.76493828439E-07 4.05837691545E-07 4.37467412687E-07 4.71561073473E-07 5.08310565653E-07 5.47922734269E-07 5.90620579270E-07 6.36644355707E-07 6.86253147659E-07 7.39726144059E-07 7.97364277358E-07 8.59492028429E-07 9.26458924894E-07 9.98641921866E-07 1.07644723272E-06 1.16031269203E-06 1.25071033313E-06 1.34814877214E-06 1.45317638395E-06 1.56638418911E-06 1.68840918197E-06 1.81993813389E-06 1.96171097794E-06 2.11452558970E-06 2.27924179796E-06 2.45678633709E-06 2.64815831687E-06 2.85443435581E-06 3.07677508597E-06 3.31643147347E-06 3.57475181165E-06 3.85318947409E-06 4.15331087460E-06 4.47680440160E-06 4.82548997283E-06 5.20132900424E-06 5.60643591140E-06 6.04308924915E-06 6.51374536597E-06 7.02105158365E-06 7.56786128943E-06 8.15725019077E-06 8.79253299051E-06 9.47728269734E-06 1.02153502953E-05 1.10108863773E-05 1.18683648549E-05 1.27926072110E-05 1.37888107175E-05 1.48625767228E-05 1.60199422716E-05 1.72674147231E-05 1.86120067545E-05 2.00612774597E-05 2.16233734528E-05 2.33070750849E-05 2.51218460241E-05 2.70778852783E-05 2.91861855899E-05 3.14585943320E-05 3.39078799485E-05 3.65478040199E-05 3.93931973226E-05 4.24600442399E-05 4.57655710091E-05 4.93283429955E-05 5.31683683350E-05 5.73072094736E-05 6.17681044823E-05 6.65760964429E-05 7.17581736417E-05 7.73434204712E-05 8.33631793172E-05 8.98512262973E-05 9.68439594090E-05 1.04380601287E-04 1.12503418707E-04 1.21257956842E-04 1.30693294491E-04 1.40862316172E-04 1.51822006840E-04 1.63633769123E-04 1.76363763337E-04 1.90083276681E-04 2.04869117555E-04 2.20804041921E-04 2.37977212768E-04 2.56484691840E-04 2.76429973766E-04 2.97924556178E-04 3.21088555925E-04 3.46051373636E-04 3.72952403107E-04 4.01941803399E-04 4.33181321089E-04 4.66845180632E-04 5.03121039985E-04 5.42211017519E-04 5.84332800293E-04 6.29720830274E-04 6.78627585991E-04 7.31324956171E-04 7.88105716575E-04 8.49285121984E-04 9.15202610323E-04 9.86223639000E-04 1.06274165734E-03 1.14518021961E-03 1.23399526465E-03 1.32967755278E-03 1.43275529001E-03 1.54379694077E-03 1.66341424499E-03 1.79226545969E-03 1.93105883114E-03 2.08055631780E-03 2.24157758688E-03 2.41500428523E-03 2.60178463027E-03 2.80293831005E-03 3.01956174117E-03 3.25283368863E-03 3.50402127546E-03 3.77448641516E-03 4.06569267824E-03 4.37921262770E-03 4.71673565692E-03 5.08007633772E-03 5.47118333949E-03 5.89214891862E-03 6.34521903091E-03 6.83280409218E-03 7.35749041327E-03 7.92205235682E-03 8.52946523398E-03 9.18291897804E-03 9.88583263738E-03 1.06418696936E-02 1.14549542675E-02 1.23292882028E-02 1.32693690849E-02 1.42800091881E-02 1.53663553790E-02 1.65339099905E-02 1.77885526476E-02 1.91365630596E-02 2.05846447510E-02 2.21399496944E-02 2.38101038201E-02 2.56032333183E-02 2.75279916685E-02 2.95935872875E-02 3.18098116501E-02 3.41870677544E-02 3.67363986939E-02 3.94695161227E-02 4.23988283410E-02 4.55374676191E-02 4.88993164336E-02 5.24990320940E-02 5.63520692564E-02 6.04746997124E-02 6.48840287022E-02 6.95980069940E-02 7.46354377444E-02 8.00159771066E-02 8.57601273995E-02 9.18892214301E-02 9.84253965252E-02 1.05391556477E-01 1.12811319558E-01 1.20708950458E-01 1.29109273757E-01 1.38037566423E-01 1.47519426338E-01 1.57580613845E-01 1.68246862862E-01 1.79543657773E-01 1.91495972290E-01 2.04127965790E-01 2.17462632724E-01 2.31521400263E-01 2.46323669007E-01 2.61886291769E-01 2.78222984838E-01 2.95343666480E-01 3.13253717355E-01 3.31953157511E-01 3.51435735426E-01 3.71687924524E-01 3.92687823869E-01 4.14403960472E-01 4.36793992041E-01 4.59803310978E-01 4.83363552226E-01 5.07391010632E-01 5.31784976522E-01 5.56426001996E-01 5.81174115386E-01 6.05867006137E-01 6.30318209051E-01 6.54315323556E-01 6.77618311628E-01 6.99957927195E-01 7.21034339195E-01 7.40516021660E-01 7.58038995575E-01 7.73206519571E-01 7.85589339850E-01 7.94726622876E-01 8.00127708616E-01 8.01274835946E-01 7.97627005828E-01 7.88625162046E-01 7.73698882623E-01 7.52274789130E-01 7.23786894699E-01 6.87689126387E-01 6.43470273767E-01 5.90671634382E-01 5.28907649526E-01 4.57889851087E-01 3.77454472757E-01 2.87594114321E-01 1.88493881009E-01 8.05724374538E-02 -3.54716067074E-02 -1.58607670127E-01 -2.87415493633E-01 -4.20022276039E-01 -5.54036229550E-01 -6.86480003080E-01 -8.13730604345E-01 -9.31477697205E-01 -1.03472058446E+00 -1.11783748556E+00 -1.17478134693E+00 -1.19948800524E+00 -1.18663038105E+00 -1.13292436194E+00 -1.03929979236E+00 -9.18171804158E-01 -7.37959031698E-01 -5.08888055005E-01 -2.58779976864E-01 -5.46426936353E-02 2.68564444501E-03 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 2.10503087443E+00 1 2 -1.57757709723E+00 2 2 -1.31611833170E+00 3 3 6.38083857373E-01 3 4 2.80266253144E+00 4 4 -1.01043616425E+00 5 5 4.91153381746E+00 5 6 -3.49327279215E+00 6 6 8.90004638193E+00 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.50000000000E+00 2 1.50000000000E+00 3 1.50000000000E+00 4 1.50000000000E+00 5 1.50000000000E+00 1 1 0 i j (l(j)) -4.64383533749E-01 Q_int 0.00000000000E+00 -1.11853260386E-19 -4.58811038374E-19 -1.05873392140E-18 -1.93054522156E-18 -3.09428918386E-18 -4.57119227296E-18 -6.38372769884E-18 -8.55568334973E-18 -1.11122333096E-17 -1.40800131466E-17 -1.74871991682E-17 -2.13635918494E-17 -2.57407036507E-17 -3.06518514536E-17 -3.61322538528E-17 -4.22191335586E-17 -4.89518251733E-17 -5.63718886195E-17 -6.45232285164E-17 -7.34522198081E-17 -8.32078399721E-17 -9.38418081452E-17 -1.05408731528E-16 -1.17966259441E-16 -1.31575245435E-16 -1.46299917865E-16 -1.62208059368E-16 -1.79371195711E-16 -1.97864794484E-16 -2.17768474152E-16 -2.39166224008E-16 -2.62146635571E-16 -2.86803146047E-16 -3.13234294456E-16 -3.41543991079E-16 -3.71841800932E-16 -4.04243241969E-16 -4.38870098785E-16 -4.75850752627E-16 -5.15320528528E-16 -5.57422060484E-16 -6.02305675571E-16 -6.50129798002E-16 -7.01061374141E-16 -7.55276319558E-16 -8.12959989260E-16 -8.74307672300E-16 -9.39525112000E-16 -1.00882905314E-15 -1.08244781748E-15 -1.16062190906E-15 -1.24360465086E-15 -1.33166285441E-15 -1.42507752399E-15 -1.52414459735E-15 -1.62917572463E-15 -1.74049908763E-15 -1.85846026141E-15 -1.98342312042E-15 -2.11577079143E-15 -2.25590665569E-15 -2.40425540294E-15 -2.56126413971E-15 -2.72740355496E-15 -2.90316914583E-15 -3.08908250670E-15 -3.28569268475E-15 -3.49357760548E-15 -3.71334557174E-15 -3.94563684013E-15 -4.19112527868E-15 -4.45052010998E-15 -4.72456774426E-15 -5.01405370690E-15 -5.31980466534E-15 -5.64269056038E-15 -5.98362684746E-15 -6.34357685322E-15 -6.72355425367E-15 -7.12462567984E-15 -7.54791345780E-15 -7.99459848963E-15 -8.46592328290E-15 -8.96319513606E-15 -9.48778948778E-15 -1.00411534388E-14 -1.06248094552E-14 -1.12403592616E-14 -1.18894879358E-14 -1.25739682133E-14 -1.32956650134E-14 -1.40565401986E-14 -1.48586575785E-14 -1.57041881708E-14 -1.65954157340E-14 -1.75347425832E-14 -1.85246957062E-14 -1.95679331937E-14 -2.06672509996E-14 -2.18255900501E-14 -2.30460437170E-14 -2.43318656763E-14 -2.56864781697E-14 -2.71134806921E-14 -2.86166591244E-14 -3.01999953362E-14 -3.18676772823E-14 -3.36241096174E-14 -3.54739248571E-14 -3.74219951115E-14 -3.94734444225E-14 -4.16336617342E-14 -4.39083145306E-14 -4.63033631731E-14 -4.88250759749E-14 -5.14800450498E-14 -5.42752029748E-14 -5.72178403091E-14 -6.03156240122E-14 -6.35766168086E-14 -6.70092975465E-14 -7.06225826025E-14 -7.44258483851E-14 -7.84289549940E-14 -8.26422710940E-14 -8.70767000669E-14 -9.17437075049E-14 -9.66553501166E-14 -1.01824306117E-13 -1.07263907177E-13 -1.12988172015E-13 -1.19011841709E-13 -1.25350416827E-13 -1.32020196458E-13 -1.39038319250E-13 -1.46422806555E-13 -1.54192607785E-13 -1.62367648100E-13 -1.70968878537E-13 -1.80018328723E-13 -1.89539162286E-13 -1.99555735103E-13 -2.10093656558E-13 -2.21179853919E-13 -2.32842640036E-13 -2.45111784511E-13 -2.58018588508E-13 -2.71595963418E-13 -2.85878513552E-13 -3.00902623076E-13 -3.16706547411E-13 -3.33330509321E-13 -3.50816799932E-13 -3.69209884929E-13 -3.88556516216E-13 -4.08905849284E-13 -4.30309566620E-13 -4.52822007434E-13 -4.76500304053E-13 -5.01404525298E-13 -5.27597827233E-13 -5.55146611638E-13 -5.84120692610E-13 -6.14593471717E-13 -6.46642122135E-13 -6.80347782231E-13 -7.15795759076E-13 -7.53075742396E-13 -7.92282029502E-13 -8.33513761758E-13 -8.76875173172E-13 -9.22475851748E-13 -9.70431014237E-13 -1.02086179499E-12 -1.07389554959E-12 -1.12966617416E-12 -1.18831444089E-12 -1.24998835092E-12 -1.31484350524E-12 -1.38304349467E-12 -1.45476030974E-12 -1.53017477177E-12 -1.60947698584E-12 -1.69286681718E-12 -1.78055439190E-12 -1.87276062341E-12 -1.96971776586E-12 -2.07166999594E-12 -2.17887402455E-12 -2.29159973981E-12 -2.41013088305E-12 -2.53476575951E-12 -2.66581798543E-12 -2.80361727348E-12 -2.94851025849E-12 -3.10086136550E-12 -3.26105372233E-12 -3.42949011897E-12 -3.60659401613E-12 -3.79281060557E-12 -3.98860792475E-12 -4.19447802869E-12 -4.41093822186E-12 -4.63853235335E-12 -4.87783217832E-12 -5.12943878942E-12 -5.39398412145E-12 -5.67213253335E-12 -5.96458247117E-12 -6.27206821641E-12 -6.59536172398E-12 -6.93527455439E-12 -7.29265990510E-12 -7.66841474593E-12 -8.06348206405E-12 -8.47885322409E-12 -8.91557044920E-12 -9.37472942943E-12 -9.85748206378E-12 -1.03650393430E-11 -1.08986743798E-11 -1.14597255954E-11 -1.20496000681E-11 -1.26697770547E-11 -1.33218116920E-11 -1.40073388882E-11 -1.47280774139E-11 -1.54858342025E-11 -1.62825088718E-11 -1.71200984769E-11 -1.80007025067E-11 -1.89265281375E-11 -1.98998957548E-11 -2.09232447590E-11 -2.19991396686E-11 -2.31302765364E-11 -2.43194896946E-11 -2.55697588456E-11 -2.68842165170E-11 -2.82661558981E-11 -2.97190390786E-11 -3.12465057099E-11 -3.28523821101E-11 -3.45406908360E-11 -3.63156607466E-11 -3.81817375810E-11 -4.01435950804E-11 -4.22061466796E-11 -4.43745577974E-11 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