Skip to content
N.pbe-van_bm.UPF 264 KiB
Newer Older
Andrew Emerson's avatar
Andrew Emerson committed
<PP_INFO>
Generated using Vanderbilt code, version   7  3  4                              
Author: Bernd Meyer    Generation date:   11    2 2003
Automatically converted from original format                                    
    0        The Pseudo was generated with a Non-Relativistic Calculation
  1.00000000000E+00    Local Potential cutoff radius
nl pn  l   occ               Rcut            Rcut US             E pseu
2S  2  0  2.00     10.00000000000      1.10000000000     -1.36393068723
2P  2  1  3.00     10.00000000000      1.10000000000     -0.52143879723
</PP_INFO>


<PP_HEADER>
   0                   Version Number
   N                   Element
   US                  Ultrasoft pseudopotential
    F                  Nonlinear Core Correction
 SLA  PW   PBE  PBE    PBE  Exchange-Correlation functional
    5.00000000000      Z valence
  -19.30116713810      Total energy
 25.000000 100.0000000 Suggested cutoff for wfc and rho
    1                  Max angular momentum component
  729                  Number of points in mesh
    2    4             Number of Wavefunctions, Number of Projectors
 Wavefunctions         nl  l   occ
                       2S  0  2.00
                       2P  1  3.00
</PP_HEADER>


<PP_MESH>
  <PP_R>
  0.00000000000E+00  6.05297272571E-06  1.22094125726E-05  1.84710881666E-05
  2.48397983660E-05  3.13173727780E-05  3.79056722844E-05  4.46065895761E-05
  5.14220496971E-05  5.83540105970E-05  6.54044636943E-05  7.25754344475E-05
  7.98689829378E-05  8.72872044606E-05  9.48322301273E-05  1.02506227478E-04
  1.10311401103E-04  1.18249993279E-04  1.26324284608E-04  1.34536594679E-04
  1.42889282730E-04  1.51384748326E-04  1.60025432050E-04  1.68813816203E-04
  1.77752425517E-04  1.86843827884E-04  1.96090635085E-04  2.05495503551E-04
  2.15061135118E-04  2.24790277806E-04  2.34685726610E-04  2.44750324302E-04
  2.54986962245E-04  2.65398581227E-04  2.75988172305E-04  2.86758777663E-04
  2.97713491488E-04  3.08855460858E-04  3.20187886644E-04  3.31714024434E-04
  3.43437185462E-04  3.55360737568E-04  3.67488106156E-04  3.79822775185E-04
  3.92368288167E-04  4.05128249184E-04  4.18106323927E-04  4.31306240746E-04
  4.44731791720E-04  4.58386833752E-04  4.72275289670E-04  4.86401149358E-04
  5.00768470904E-04  5.15381381761E-04  5.30244079934E-04  5.45360835191E-04
  5.60735990281E-04  5.76373962190E-04  5.92279243404E-04  6.08456403203E-04
  6.24910088971E-04  6.41645027535E-04  6.58666026518E-04  6.75977975724E-04
  6.93585848540E-04  7.11494703369E-04  7.29709685077E-04  7.48236026476E-04
  7.67079049826E-04  7.86244168363E-04  8.05736887854E-04  8.25562808180E-04
  8.45727624945E-04  8.66237131110E-04  8.87097218660E-04  9.08313880294E-04
  9.29893211148E-04  9.51841410547E-04  9.74164783783E-04  9.96869743930E-04
  1.01996281368E-03  1.04345062723E-03  1.06733993218E-03  1.09163759145E-03
  1.11635058530E-03  1.14148601329E-03  1.16705109634E-03  1.19305317880E-03
  1.21949973058E-03  1.24639834925E-03  1.27375676226E-03  1.30158282917E-03
  1.32988454385E-03  1.35867003685E-03  1.38794757768E-03  1.41772557720E-03
  1.44801259007E-03  1.47881731716E-03  1.51014860807E-03  1.54201546366E-03
  1.57442703868E-03  1.60739264434E-03  1.64092175102E-03  1.67502399099E-03
  1.70970916116E-03  1.74498722590E-03  1.78086831992E-03  1.81736275117E-03
  1.85448100379E-03  1.89223374114E-03  1.93063180885E-03  1.96968623793E-03
  2.00940824797E-03  2.04980925034E-03  2.09090085146E-03  2.13269485615E-03
  2.17520327102E-03  2.21843830792E-03  2.26241238744E-03  2.30713814247E-03
  2.35262842187E-03  2.39889629411E-03  2.44595505105E-03  2.49381821177E-03
  2.54249952642E-03  2.59201298020E-03  2.64237279737E-03  2.69359344534E-03
  2.74568963880E-03  2.79867634397E-03  2.85256878293E-03  2.90738243792E-03
  2.96313305584E-03  3.01983665276E-03  3.07750951854E-03  3.13616822147E-03
  3.19582961307E-03  3.25651083288E-03  3.31822931347E-03  3.38100278534E-03
  3.44484928211E-03  3.50978714563E-03  3.57583503131E-03  3.64301191341E-03
  3.71133709056E-03  3.78083019125E-03  3.85151117952E-03  3.92340036064E-03
  3.99651838698E-03  4.07088626394E-03  4.14652535596E-03  4.22345739270E-03
  4.30170447524E-03  4.38128908245E-03  4.46223407745E-03  4.54456271418E-03
  4.62829864405E-03  4.71346592278E-03  4.80008901728E-03  4.88819281269E-03
  4.97780261952E-03  5.06894418093E-03  5.16164368015E-03  5.25592774792E-03
  5.35182347026E-03  5.44935839613E-03  5.54856054544E-03  5.64945841704E-03
  5.75208099694E-03  5.85645776663E-03  5.96261871153E-03  6.07059432961E-03
  6.18041564020E-03  6.29211419282E-03  6.40572207632E-03  6.52127192802E-03
  6.63879694318E-03  6.75833088446E-03  6.87990809163E-03  7.00356349149E-03
  7.12933260784E-03  7.25725157170E-03  7.38735713173E-03  7.51968666472E-03
  7.65427818641E-03  7.79117036231E-03  7.93040251892E-03  8.07201465493E-03
  8.21604745277E-03  8.36254229027E-03  8.51154125257E-03  8.66308714419E-03
  8.81722350132E-03  8.97399460437E-03  9.13344549062E-03  9.29562196725E-03
  9.46057062441E-03  9.62833884866E-03  9.79897483656E-03  9.97252760854E-03
  1.01490470229E-02  1.03285837904E-02  1.05111894883E-02  1.06969165758E-02
  1.08858184086E-02  1.10779492546E-02  1.12733643093E-02  1.14721197116E-02
  1.16742725602E-02  1.18798809296E-02  1.20890038870E-02  1.23017015096E-02
  1.25180349013E-02  1.27380662103E-02  1.29618586475E-02  1.31894765040E-02
  1.34209851702E-02  1.36564511539E-02  1.38959420999E-02  1.41395268095E-02
  1.43872752597E-02  1.46392586239E-02  1.48955492921E-02  1.51562208915E-02
  1.54213483082E-02  1.56910077080E-02  1.59652765589E-02  1.62442336530E-02
  1.65279591294E-02  1.68165344968E-02  1.71100426573E-02  1.74085679303E-02
  1.77121960761E-02  1.80210143214E-02  1.83351113836E-02  1.86545774967E-02
  1.89795044371E-02  1.93099855502E-02  1.96461157766E-02  1.99879916801E-02
  2.03357114751E-02  2.06893750547E-02  2.10490840196E-02  2.14149417073E-02
  2.17870532215E-02  2.21655254627E-02  2.25504671588E-02  2.29419888958E-02
  2.33402031506E-02  2.37452243222E-02  2.41571687656E-02  2.45761548243E-02
  2.50023028649E-02  2.54357353116E-02  2.58765766810E-02  2.63249536184E-02
  2.67809949338E-02  2.72448316390E-02  2.77165969853E-02  2.81964265018E-02
  2.86844580343E-02  2.91808317847E-02  2.96856903516E-02  3.01991787711E-02
  3.07214445586E-02  3.12526377508E-02  3.17929109492E-02  3.23424193640E-02
  3.29013208583E-02  3.34697759935E-02  3.40479480760E-02  3.46360032033E-02
  3.52341103123E-02  3.58424412276E-02  3.64611707109E-02  3.70904765113E-02
  3.77305394160E-02  3.83815433028E-02  3.90436751924E-02  3.97171253027E-02
  4.04020871027E-02  4.10987573688E-02  4.18073362407E-02  4.25280272796E-02
  4.32610375260E-02  4.40065775595E-02  4.47648615595E-02  4.55361073661E-02
  4.63205365434E-02  4.71183744428E-02  4.79298502676E-02  4.87551971391E-02
  4.95946521635E-02  5.04484565000E-02  5.13168554300E-02  5.22000984278E-02
  5.30984392320E-02  5.40121359185E-02  5.49414509747E-02  5.58866513748E-02
  5.68480086566E-02  5.78257989995E-02  5.88203033036E-02  5.98318072709E-02
  6.08606014868E-02  6.19069815041E-02  6.29712479274E-02  6.40537064999E-02
  6.51546681911E-02  6.62744492858E-02  6.74133714755E-02  6.85717619506E-02
  6.97499534942E-02  7.09482845779E-02  7.21670994591E-02  7.34067482797E-02
  7.46675871668E-02  7.59499783351E-02  7.72542901906E-02  7.85808974370E-02
  7.99301811829E-02  8.13025290513E-02  8.26983352912E-02  8.41180008908E-02
  8.55619336925E-02  8.70305485103E-02  8.85242672488E-02  9.00435190245E-02
  9.15887402890E-02  9.31603749545E-02  9.47588745212E-02  9.63846982071E-02
  9.80383130799E-02  9.97201941911E-02  1.01430824713E-01  1.03170696076E-01
  1.04940308111E-01  1.06740169195E-01  1.08570796392E-01  1.10432715606E-01
  1.12326461731E-01  1.14252578803E-01  1.16211620158E-01  1.18204148590E-01
  1.20230736516E-01  1.22291966134E-01  1.24388429595E-01  1.26520729174E-01
  1.28689477438E-01  1.30895297426E-01  1.33138822829E-01  1.35420698168E-01
  1.37741578981E-01  1.40102132012E-01  1.42503035403E-01  1.44944978887E-01
  1.47428663987E-01  1.49954804217E-01  1.52524125289E-01  1.55137365319E-01
  1.57795275040E-01  1.60498618018E-01  1.63248170872E-01  1.66044723494E-01
  1.68889079281E-01  1.71782055360E-01  1.74724482827E-01  1.77717206986E-01
  1.80761087588E-01  1.83856999080E-01  1.87005830859E-01  1.90208487522E-01
  1.93465889132E-01  1.96778971476E-01  2.00148686338E-01  2.03576001774E-01
  2.07061902383E-01  2.10607389599E-01  2.14213481970E-01  2.17881215458E-01
  2.21611643731E-01  2.25405838469E-01  2.29264889671E-01  2.33189905967E-01
  2.37182014940E-01  2.41242363443E-01  2.45372117938E-01  2.49572464822E-01
  2.53844610774E-01  2.58189783099E-01  2.62609230081E-01  2.67104221341E-01
  2.71676048203E-01  2.76326024065E-01  2.81055484775E-01  2.85865789015E-01
  2.90758318693E-01  2.95734479337E-01  3.00795700503E-01  3.05943436182E-01
  3.11179165217E-01  3.16504391733E-01  3.21920645565E-01  3.27429482697E-01
  3.33032485711E-01  3.38731264242E-01  3.44527455439E-01  3.50422724436E-01
  3.56418764828E-01  3.62517299163E-01  3.68720079430E-01  3.75028887570E-01
  3.81445535981E-01  3.87971868040E-01  3.94609758638E-01  4.01361114712E-01
  4.08227875796E-01  4.15212014577E-01  4.22315537464E-01  4.29540485160E-01
  4.36888933254E-01  4.44362992813E-01  4.51964810988E-01  4.59696571637E-01
  4.67560495943E-01  4.75558843060E-01  4.83693910758E-01  4.91968036086E-01
  5.00383596038E-01  5.08943008243E-01  5.17648731654E-01  5.26503267257E-01
  5.35509158788E-01  5.44668993466E-01  5.53985402735E-01  5.63461063018E-01
  5.73098696489E-01  5.82901071854E-01  5.92871005145E-01  6.03011360532E-01
  6.13325051142E-01  6.23815039900E-01  6.34484340375E-01  6.45336017651E-01
  6.56373189206E-01  6.67599025805E-01  6.79016752413E-01  6.90629649124E-01
  7.02441052096E-01  7.14454354518E-01  7.26673007579E-01  7.39100521462E-01
  7.51740466350E-01  7.64596473456E-01  7.77672236061E-01  7.90971510579E-01
  8.04498117635E-01  8.18255943160E-01  8.32248939512E-01  8.46481126608E-01
  8.60956593079E-01  8.75679497448E-01  8.90654069319E-01  9.05884610598E-01
  9.21375496724E-01  9.37131177929E-01  9.53156180516E-01  9.69455108157E-01
  9.86032643219E-01  1.00289354811E+00  1.02004266663E+00  1.03748492541E+00
  1.05522533525E+00  1.07326899264E+00  1.09162108118E+00  1.11028687305E+00
  1.12927173059E+00  1.14858110777E+00  1.16822055180E+00  1.18819570472E+00
  1.20851230501E+00  1.22917618922E+00  1.25019329369E+00  1.27156965623E+00
  1.29331141786E+00  1.31542482455E+00  1.33791622908E+00  1.36079209277E+00
  1.38405898743E+00  1.40772359718E+00  1.43179272041E+00  1.45627327171E+00
  1.48117228387E+00  1.50649690989E+00  1.53225442505E+00  1.55845222898E+00
  1.58509784781E+00  1.61219893631E+00  1.63976328009E+00  1.66779879786E+00
  1.69631354368E+00  1.72531570929E+00  1.75481362643E+00  1.78481576931E+00
  1.81533075695E+00  1.84636735571E+00  1.87793448181E+00  1.91004120388E+00
  1.94269674555E+00  1.97591048814E+00  2.00969197330E+00  2.04405090580E+00
  2.07899715630E+00  2.11454076419E+00  2.15069194044E+00  2.18746107060E+00
  2.22485871772E+00  2.26289562543E+00  2.30158272099E+00  2.34093111846E+00
  2.38095212187E+00  2.42165722848E+00  2.46305813207E+00  2.50516672634E+00
  2.54799510825E+00  2.59155558158E+00  2.63586066041E+00  2.68092307273E+00
  2.72675576410E+00  2.77337190136E+00  2.82078487643E+00  2.86900831014E+00
  2.91805605615E+00  2.96794220493E+00  3.01868108779E+00  3.07028728105E+00
  3.12277561016E+00  3.17616115400E+00  3.23045924920E+00  3.28568549457E+00
  3.34185575552E+00  3.39898616870E+00  3.45709314655E+00  3.51619338210E+00
  3.57630385369E+00  3.63744182991E+00  3.69962487450E+00  3.76287085145E+00
  3.82719793012E+00  3.89262459042E+00  3.95916962816E+00  4.02685216046E+00
  4.09569163118E+00  4.16570781659E+00  4.23692083097E+00  4.30935113244E+00
  4.38301952884E+00  4.45794718365E+00  4.53415562216E+00  4.61166673756E+00
  4.69050279731E+00  4.77068644947E+00  4.85224072926E+00  4.93518906565E+00
  5.01955528808E+00  5.10536363335E+00  5.19263875252E+00  5.28140571805E+00
  5.37169003097E+00  5.46351762822E+00  5.55691489008E+00  5.65190864780E+00
  5.74852619122E+00  5.84679527671E+00  5.94674413508E+00  6.04840147968E+00
  6.15179651472E+00  6.25695894358E+00  6.36391897739E+00  6.47270734371E+00
  6.58335529533E+00  6.69589461926E+00  6.81035764586E+00  6.92677725817E+00
  7.04518690126E+00  7.16562059195E+00  7.28811292851E+00  7.41269910060E+00
  7.53941489944E+00  7.66829672801E+00  7.79938161157E+00  7.93270720827E+00
  8.06831181997E+00  8.20623440326E+00  8.34651458062E+00  8.48919265184E+00
  8.63430960557E+00  8.78190713109E+00  8.93202763032E+00  9.08471422997E+00
  9.24001079396E+00  9.39796193597E+00  9.55861303231E+00  9.72201023494E+00
  9.88820048471E+00  1.00572315249E+01  1.02291519147E+01  1.04040110438E+01
  1.05818591455E+01  1.07627473124E+01  1.09467275101E+01  1.11338525924E+01
  1.13241763169E+01  1.15177533598E+01  1.17146393322E+01  1.19148907954E+01
  1.21185652780E+01  1.23257212915E+01  1.25364183480E+01  1.27507169767E+01
  1.29686787413E+01  1.31903662581E+01  1.34158432136E+01  1.36451743829E+01
  1.38784256486E+01  1.41156640191E+01  1.43569576485E+01  1.46023758557E+01
  1.48519891446E+01  1.51058692244E+01  1.53640890298E+01  1.56267227424E+01
  1.58938458118E+01  1.61655349773E+01  1.64418682898E+01  1.67229251347E+01
  1.70087862541E+01  1.72995337704E+01  1.75952512098E+01  1.78960235260E+01
  1.82019371252E+01  1.85130798905E+01  1.88295412071E+01  1.91514119882E+01
  1.94787847011E+01  1.98117533937E+01  2.01504137214E+01  2.04948629748E+01
  2.08452001074E+01  2.12015257643E+01  2.15639423111E+01  2.19325538630E+01
  2.23074663149E+01  2.26887873719E+01  2.30766265802E+01  2.34710953585E+01
  2.38723070301E+01  2.42803768552E+01  2.46954220645E+01  2.51175618924E+01
  2.55469176115E+01  2.59836125674E+01  2.64277722141E+01  2.68795241502E+01
  2.73389981550E+01  2.78063262268E+01  2.82816426197E+01  2.87650838831E+01
  2.92567889001E+01  2.97568989281E+01  3.02655576391E+01  3.07829111609E+01
Loading full blame...