Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 13 4 15 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 1.30000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 2S 2 0 2.00 0.00000000000 1.30000000000 -2.17893624300 2P 2 1 5.00 0.00000000000 1.40000000000 -0.83015056000 0 Version Number F Element US Ultrasoft pseudopotential F Nonlinear Core Correction SLA PZ NOGX NOGC PZ Exchange-Correlation functional 7.00000000000 Z valence -48.22410196710 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 1 Max angular momentum component 799 Number of points in mesh 2 4 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 2S 0 2.00 2P 1 5.00 0.00000000000E+00 4.70786767555E-06 9.49620977865E-06 1.43664019073E-05 1.93198431735E-05 2.43579566051E-05 2.94821895545E-05 3.46940141148E-05 3.99949275422E-05 4.53864526866E-05 5.08701384289E-05 5.64475601258E-05 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2.28434174794E-03 2.36410622421E-03 2.44665342569E-03 2.53207987758E-03 2.62048755452E-03 2.71198106751E-03 2.80666729666E-03 2.90466050910E-03 3.00607478839E-03 3.11103157142E-03 3.21965587797E-03 3.33207473002E-03 3.44842433478E-03 3.56884121162E-03 3.69346920563E-03 3.82245784212E-03 3.95595901575E-03 4.09413427610E-03 4.23714698561E-03 4.38516919989E-03 4.53837840456E-03 4.69695709515E-03 4.86109658869E-03 5.03099448159E-03 5.20685350613E-03 5.38888687119E-03 5.57731380732E-03 5.77236209241E-03 5.97426601172E-03 6.18327248796E-03 6.39963268883E-03 6.62361106885E-03 6.85547865404E-03 7.09551868065E-03 7.34402315532E-03 7.60129704857E-03 7.86765319204E-03 8.14342095617E-03 8.42893541056E-03 8.72455134274E-03 9.03063062625E-03 9.34755204102E-03 9.67570876038E-03 1.00155055060E-02 1.03673660483E-02 1.07317277420E-02 1.11090454559E-02 1.14997899930E-02 1.19044525215E-02 1.23235393155E-02 1.27575791167E-02 1.32071193976E-02 1.36727283546E-02 1.41549960373E-02 1.46545358306E-02 1.51719834585E-02 1.57080010813E-02 1.62632736282E-02 1.68385150025E-02 1.74344653635E-02 1.80518944905E-02 1.86916012224E-02 1.93544147020E-02 2.00412006789E-02 2.07528521760E-02 2.14903031950E-02 2.22545196823E-02 2.30465096794E-02 2.38673167034E-02 2.47180292415E-02 2.55997757735E-02 2.65137298406E-02 2.74611137045E-02 2.84431934672E-02 2.94612898009E-02 3.05167727859E-02 3.16110669865E-02 3.27456553548E-02 3.39220755441E-02 3.51419306966E-02 3.64068830109E-02 3.77186626385E-02 3.90790691136E-02 4.04899669386E-02 4.19533021907E-02 4.34710894501E-02 4.50454270250E-02 4.66784925822E-02 4.83725474099E-02 5.01299444095E-02 5.19531197689E-02 5.38446101377E-02 5.58070430850E-02 5.78431481278E-02 5.99557553594E-02 6.21478013803E-02 6.44223291341E-02 6.67824941901E-02 6.92315620088E-02 7.17729198495E-02 7.44100663484E-02 7.71466272791E-02 7.99863457453E-02 8.29330938765E-02 8.59908650072E-02 8.91637827573E-02 9.24560956684E-02 9.58721815846E-02 9.94165421788E-02 1.03093809037E-01 1.06908732181E-01 1.10866185488E-01 1.14971159483E-01 1.19228755306E-01 1.23644180098E-01 1.28222740029E-01 1.32969828922E-01 1.37890921229E-01 1.42991552988E-01 1.48277315537E-01 1.53753833011E-01 1.59426740705E-01 1.65301670920E-01 1.71384220359E-01 1.77679923156E-01 1.84194222919E-01 1.90932429898E-01 1.97899687284E-01 2.05100922366E-01 2.12540799630E-01 2.20223662855E-01 2.28153478809E-01 2.36333768960E-01 2.44767535032E-01 2.53457186017E-01 2.62404444759E-01 2.71610259682E-01 2.81074704755E-01 2.90796863700E-01 3.00774724545E-01 3.11005044238E-01 3.21483224128E-01 3.32203162640E-01 3.43157111481E-01 3.54335516644E-01 3.65726854856E-01 3.77317465135E-01 3.89091371711E-01 4.01030105945E-01 4.13112523384E-01 4.25314617081E-01 4.37609343351E-01 4.49966432999E-01 4.62352228104E-01 4.74729516503E-01 4.87057389546E-01 4.99291110966E-01 5.11382019852E-01 5.23277458353E-01 5.34920739109E-01 5.46251160649E-01 5.57204071763E-01 5.67711001869E-01 5.77699864138E-01 5.87095234923E-01 5.95818731661E-01 6.03789488923E-01 6.10924746864E-01 6.17140563406E-01 6.22352654008E-01 6.26477368997E-01 6.29432812919E-01 6.31140104460E-01 6.31524777767E-01 6.30518311236E-01 6.28059773977E-01 6.24097564041E-01 6.18591199091E-01 6.11513125264E-01 6.02850465496E-01 5.92606653284E-01 5.80802826149E-01 5.67478890890E-01 5.52694095883E-01 5.36526955053E-01 5.19074332940E-01 5.00449461106E-01 4.80778656628E-01 4.60196466937E-01 4.38838971812E-01 4.16834950559E-01 3.94294650064E-01 3.71295905743E-01 3.47867436332E-01 3.23969230017E-01 2.99470069840E-01 2.74122487167E-01 2.47535659612E-01 2.19147214218E-01 1.88195300240E-01 1.53692994141E-01 1.14407760833E-01 6.88496994094E-02 1.52732801161E-02 -4.83014259374E-02 -1.24040752534E-01 -2.14213965190E-01 -3.21064331068E-01 -4.46623621257E-01 -5.92458486125E-01 -7.59337532271E-01 -9.46810087251E-01 -1.15269222235E+00 -1.37246413292E+00 -1.59859710239E+00 -1.81985064803E+00 -2.02061439687E+00 -2.18041958511E+00 -2.27381803200E+00 -2.27093073450E+00 -2.13911498895E+00 -1.84640549922E+00 -1.39250218005E+00 -8.92126096918E-01 -4.04399357464E-01 -6.23810678011E-02 4.43945381261E-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 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 6 Number of nonzero Dij 1 1 3.35673782433E-01 1 2 -1.99198693014E-01 2 2 -5.95032814445E-02 3 3 1.02840771765E+01 3 4 1.25406571487E+01 4 4 1.48295291274E+01 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 9.50000000000E-01 2 9.50000000000E-01 3 9.50000000000E-01 1 1 0 i j (l(j)) -1.54313026736E-01 Q_int 0.00000000000E+00 -1.95677194471E-10 -7.96145266883E-10 -1.82216517013E-09 -3.29532998639E-09 -5.23809560641E-09 -7.67381250052E-09 -1.06267586197E-08 -1.41221734662E-08 -1.81862933745E-08 -2.28463880452E-08 -2.81307983758E-08 -3.40689756330E-08 -4.06915220137E-08 -4.80302326448E-08 -5.61181390686E-08 -6.49895542695E-08 -7.46801192935E-08 -8.52268515164E-08 -9.66681946190E-08 -1.09044070329E-07 -1.22395931988E-07 -1.36766820016E-07 -1.52201419324E-07 -1.68746118765E-07 -1.86449072667E-07 -2.05360264549E-07 -2.25531573071E-07 -2.47016840316E-07 -2.69871942473E-07 -2.94154863004E-07 -3.19925768394E-07 -3.47247086555E-07 -3.76183588002E-07 -4.06802469863E-07 -4.39173442859E-07 -4.73368821328E-07 -5.09463616415E-07 -5.47535632533E-07 -5.87665567209E-07 -6.29937114430E-07 -6.74437071620E-07 -7.21255450362E-07 -7.70485591004E-07 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-3.32983642862E-03 -3.44597084947E-03 -3.56611538600E-03 -3.69040719867E-03 -3.81898807361E-03 -3.95200457439E-03 -4.08960819854E-03 -4.23195553884E-03 -4.37920844951E-03 -4.53153421760E-03 -4.68910573940E-03 -4.85210170230E-03 -5.02070677206E-03 -5.19511178562E-03 -5.37551394976E-03 -5.56211704541E-03 -5.75513163814E-03 -5.95477529462E-03 -6.16127280539E-03 -6.37485641400E-03 -6.59576605265E-03 -6.82424958446E-03 -7.06056305246E-03 -7.30497093557E-03 -7.55774641145E-03 -7.81917162658E-03 -8.08953797345E-03 -8.36914637521E-03 -8.65830757766E-03 -8.95734244880E-03 -9.26658228600E-03 -9.58636913081E-03 -9.91705609161E-03 -1.02590076740E-02 -1.06126001189E-02 -1.09782217491E-02 -1.13562733227E-02 -1.17471683956E-02 -1.21513336907E-02 -1.25692094760E-02 -1.30012499499E-02 -1.34479236336E-02 -1.39097137727E-02 -1.43871187442E-02 -1.48806524726E-02 -1.53908448512E-02 -1.59182421719E-02 -1.64634075602E-02 -1.70269214171E-02 -1.76093818659E-02 -1.82114052059E-02 -1.88336263687E-02 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