/usr/share/espresso/pseudo/Ti.pz-sp-van

<PP_INFO>
Generated using Vanderbilt code, version   7  3  4                              
Author: akohlmey    Generation date:   18    9 2006                              
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      1.00000000000      1.80000000000     -5.53031517473
3P  3  1  6.00      1.00000000000      1.80000000000     -3.78675441729
4S  4  0  2.00      1.00000000000      1.80000000000     -0.89043639713
3D  3  2  1.00      1.00000000000      1.80000000000     -1.18524461949
</PP_INFO>


<PP_HEADER>
   0                   Version Number
  Ti                   Element
   US                  Ultrasoft pseudopotential
    F                  Nonlinear Core Correction
SLA  PZ   NOGX NOGC    PZ   Exchange-Correlation functional
   12.00000000000      Z valence
 -115.34079641237      Total energy
  0.0000000  0.0000000 Suggested cutoff for wfc and rho
    2                  Max angular momentum component
  851                  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  1.00
</PP_HEADER>


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  3.62066551741E-06  3.81271465465E-06  4.01489211945E-06  4.22772722188E-06
  4.45178266929E-06  4.68764617145E-06  4.93593801340E-06  5.19731074113E-06
  5.47245108822E-06  5.76208171732E-06  6.06696311810E-06  6.38789534617E-06
  6.72572126321E-06  7.08132673136E-06  7.45564368369E-06  7.84965586745E-06
  8.26439384414E-06  8.70094566897E-06  9.16045530831E-06  9.64412543168E-06
  1.01532242124E-05  1.06890836375E-05  1.12531050806E-05  1.18467680559E-05
  1.24716218369E-05  1.31293038454E-05  1.38215324950E-05  1.45501172979E-05
  1.53169641890E-05  1.61240760148E-05  1.69735619235E-05  1.78676412995E-05
  1.88086485500E-05  1.97990405300E-05  2.08414046035E-05  2.19384585801E-05
  2.30930670409E-05  2.43082421266E-05  2.55871525366E-05  2.69331350737E-05
  2.83496966978E-05  2.98405345003E-05  3.14095276419E-05  3.30607712434E-05
  3.47985626801E-05  3.66274322882E-05  3.85521384947E-05  4.05776971197E-05
  4.27093796302E-05  4.49527332560E-05  4.73135977502E-05  4.97981153500E-05
  5.24127481384E-05  5.51642976118E-05  5.80599177635E-05  6.11071377720E-05
  6.43138777789E-05  6.76884729571E-05  7.12396902056E-05  7.49767565115E-05
  7.89093777811E-05  8.30477693916E-05  8.74026710109E-05  9.19853926178E-05
  9.68078282354E-05  1.01882487360E-04  1.07222541323E-04  1.12841837979E-04
  1.18754951732E-04  1.24977215140E-04  1.31524756916E-04  1.38414549277E-04
  1.45664444629E-04  1.53293224494E-04  1.61320651791E-04  1.69767512349E-04
  1.78655676920E-04  1.88008153810E-04  1.97849143618E-04  2.08204111698E-04
  2.19099845320E-04  2.30564514743E-04  2.42627772182E-04  2.55320795356E-04
  2.68676386271E-04  2.82729055261E-04  2.97515092832E-04  3.13072689689E-04
  3.29442001975E-04  3.46665284685E-04  3.64786970358E-04  3.83853810040E-04
  4.03914966465E-04  4.25022160456E-04  4.47229787889E-04  4.70595061401E-04
  4.95178165135E-04  5.21042386702E-04  5.48254304607E-04  5.76883927288E-04
  6.07004898715E-04  6.38694654229E-04  6.72034655045E-04  7.07110548208E-04
  7.44012421775E-04  7.82835005563E-04  8.23677922114E-04  8.66645935873E-04
  9.11849212988E-04  9.59403591517E-04  1.00943089110E-03  1.06205919400E-03
  1.11742317808E-03  1.17566445514E-03  1.23693191076E-03  1.30138208988E-03
  1.36917957385E-03  1.44049739219E-03  1.51551745600E-03  1.59443099825E-03
  1.67743905507E-03  1.76475295108E-03  1.85659483024E-03  1.95319819476E-03
  2.05480846958E-03  2.16168362441E-03  2.27409477523E-03  2.39232686539E-03
  2.51667935200E-03  2.64746692627E-03  2.78502027470E-03  2.92968689263E-03
  3.08183189078E-03  3.24183890060E-03  3.41011097573E-03  3.58707154449E-03
  3.77316545430E-03  3.96885996954E-03  4.17464593291E-03  4.39103887979E-03
  4.61858026165E-03  4.85783872794E-03  5.10941142273E-03  5.37392538226E-03
  5.65203899167E-03  5.94444349104E-03  6.25186454783E-03  6.57506394134E-03
  6.91484126098E-03  7.27203571063E-03  7.64752803658E-03  8.04224242697E-03
  8.45714862012E-03  8.89326401274E-03  9.35165591227E-03  9.83344384352E-03
  1.03398019804E-02  1.08719616803E-02  1.14312140873E-02  1.20189128994E-02
  1.26364771456E-02  1.32853942618E-02  1.39672230034E-02  1.46835967728E-02
  1.54362268268E-02  1.62269057810E-02  1.70575111050E-02  1.79300088455E-02
  1.88464574088E-02  1.98090115277E-02  2.08199262769E-02  2.18815613566E-02
  2.29963853564E-02  2.41669802247E-02  2.53960458970E-02  2.66864050038E-02
  2.80410076546E-02  2.94629365276E-02  3.09554118211E-02  3.25217965474E-02
  3.41656017566E-02  3.58904920339E-02  3.77002908688E-02  3.95989862942E-02
  4.15907365018E-02  4.36798754646E-02  4.58709187455E-02  4.81685690776E-02
  5.05777222211E-02  5.31034724600E-02  5.57511184182E-02  5.85261683712E-02
  6.14343458017E-02  6.44815944679E-02  6.76740835424E-02  7.10182122425E-02
  7.45206143537E-02  7.81881622280E-02  8.20279704235E-02  8.60473988595E-02
  9.02540552040E-02  9.46557970096E-02  9.92607324658E-02  1.04077220896E-01
  1.09113871839E-01  1.14379543334E-01  1.19883338675E-01  1.25634602191E-01
  1.31642912960E-01  1.37918077479E-01  1.44470119848E-01  1.51309270324E-01
  1.58445951328E-01  1.65890761228E-01  1.73654455002E-01  1.81747922337E-01
  1.90182162116E-01  1.98968253568E-01  2.08117323440E-01  2.17640508921E-01
  2.27548916313E-01  2.37853574339E-01  2.48565382455E-01  2.59695053553E-01
  2.71253050100E-01  2.83249514128E-01  2.95694190039E-01  3.08596339702E-01
  3.21964649949E-01  3.35807130924E-01  3.50131006418E-01  3.64942592988E-01
  3.80247171285E-01  3.96048844024E-01  4.12350385704E-01  4.29153077849E-01
  4.46456534856E-01  4.64258514508E-01  4.82554718282E-01  5.01338575502E-01
  5.20601016445E-01  5.40330229035E-01  5.60511404026E-01  5.81126463426E-01
  6.02153777845E-01  6.23567867273E-01  6.45339091496E-01  6.67433325157E-01
  6.89811623968E-01  7.12429877814E-01  7.35238457140E-01  7.58181851078E-01
  7.81198300276E-01  8.04219429716E-01  8.27169879425E-01  8.49966943514E-01
  8.72520214920E-01  8.94731247489E-01  9.16493234889E-01  9.37690719028E-01
  9.58199328750E-01  9.77885564098E-01  9.96606628004E-01  1.01421032288E+00
  1.03053501641E+00  1.04540969522E+00  1.05865411420E+00  1.07007906134E+00
  1.07948674867E+00  1.08667135074E+00  1.09141970557E+00  1.09351219665E+00
  1.09272383951E+00  1.08882558658E+00  1.08158587869E+00  1.07077245649E+00
  1.05615445953E+00  1.03750482629E+00  1.01460302022E+00  9.87238092275E-01
  9.55212101124E-01  9.18343894218E-01  8.76473264037E-01  8.29465471850E-01
  7.77216140887E-01  7.19656495578E-01  6.56758930412E-01  5.88542862835E-01
  5.15080826909E-01  4.36504735354E-01  3.53012226194E-01  2.64872990082E-01
  1.72434944283E-01  7.61301041717E-02 -2.35200363669E-02 -1.25899822563E-01
 -2.30295705565E-01 -3.35893729938E-01 -4.41778561624E-01 -5.46934394929E-01
 -6.50248125940E-01 -7.50515193807E-01 -8.46448531731E-01 -9.36691073660E-01
 -1.01983228446E+00 -1.09442916347E+00 -1.15903216019E+00 -1.21221638458E+00
 -1.25261842983E+00 -1.27897900603E+00 -1.29019143662E+00 -1.28535585751E+00
 -1.26383868656E+00 -1.22533658772E+00 -1.16994370886E+00 -1.09822043662E+00
 -1.01126123817E+00 -9.10758363932E-01 -7.99057210349E-01 -6.79198011384E-01
 -5.54937173145E-01 -4.30740019702E-01 -3.11734898002E-01 -2.03616678956E-01
 -1.12484141823E-01 -4.46049906608E-02 -5.98514698044E-03 -2.71822987047E-03
 -3.03869970772E-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
  </PP_BETA>
  <PP_DIJ>
    9                  Number of nonzero Dij
    1    1  6.20399043571E-01
    1    2 -1.70828352121E+00
    2    2  6.45814896400E+00
    3    3  9.47715620860E+00
    3    4 -3.05053119637E+01
    4    4  9.45846177680E+01
    5    5  6.06744034999E+01
    5    6  8.01802903965E+01
    6    6  1.05728883129E+02
  </PP_DIJ>
  <PP_QIJ>
    8     nqf. If not zero, Qij's inside rinner are computed using qfcoef's
    <PP_RINNER>
    1  1.00000000000E+00
    2  1.00000000000E+00
    3  1.00000000000E+00
    4  1.00000000000E+00
    5  1.00000000000E+00
    </PP_RINNER>
    1    1    0        i  j  (l(j))
  6.75063702919E-02    Q_int
  0.00000000000E+00 -3.28241426098E-13 -1.33550493282E-12 -3.05661627978E-12
 -5.52779710228E-12 -8.78671637603E-12 -1.28725437136E-11 -1.78260045563E-11
 -2.36894373285E-11 -3.05068526225E-11 -3.83239944849E-11 -4.71884038788E-11
 -5.71494843969E-11 -6.82585703051E-11 -8.05689969977E-11 -9.41361739473E-11
 -1.09017660240E-10 -1.25273242781E-10 -1.42965017269E-10 -1.62157472034E-10
 -1.82917574835E-10 -2.05314862730E-10 -2.29421535114E-10 -2.55312550045E-10
 -2.83065723964E-10 -3.12761834943E-10 -3.44484729560E-10 -3.78321433551E-10
 -4.14362266354E-10 -4.52700959690E-10 -4.93434780322E-10 -5.36664657127E-10
 -5.82495312644E-10 -6.31035399247E-10 -6.82397640104E-10 -7.36698975096E-10
 -7.94060711854E-10 -8.54608682108E-10 -9.18473403522E-10 -9.85790247215E-10
 -1.05669961115E-09 -1.13134709963E-09 -1.20988370903E-09 -1.29246602015E-09
 -1.37925639719E-09 -1.47042319375E-09 -1.56614096610E-09 -1.66659069380E-09
 -1.77196000817E-09 -1.88244342866E-09 -1.99824260758E-09 -2.11956658328E-09
 -2.24663204231E-09 -2.37966359068E-09 -2.51889403459E-09 -2.66456467103E-09
 -2.81692558849E-09 -2.97623597822E-09 -3.14276445629E-09 -3.31678939699E-09
 -3.49859927784E-09 -3.68849303658E-09 -3.88678044073E-09 -4.09378246998E-09
 -4.30983171196E-09 -4.53527277173E-09 -4.77046269573E-09 -5.01577141033E-09
 -5.27158217576E-09 -5.53829205590E-09 -5.81631240436E-09 -6.10606936759E-09
 -6.40800440545E-09 -6.72257482997E-09 -7.05025436284E-09 -7.39153371237E-09
 -7.74692117051E-09 -8.11694323066E-09 -8.50214522699E-09 -8.90309199607E-09
 -9.32036856146E-09 -9.75458084220E-09 -1.02063563859E-08 -1.06763451273E-08
 -1.11652201735E-08 -1.16736786161E-08 -1.22024423719E-08 -1.27522590525E-08
 -1.33239028651E-08 -1.39181755429E-08 -1.45359073098E-08 -1.51779578772E-08
 -1.58452174762E-08 -1.65386079254E-08 -1.72590837360E-08 -1.80076332552E-08
 -1.87852798494E-08 -1.95930831285E-08 -2.04321402126E-08 -2.13035870432E-08
 -2.22085997397E-08 -2.31483960026E-08 -2.41242365663E-08 -2.51374267020E-08
 -2.61893177724E-08 -2.72813088414E-08 -2.84148483388E-08 -2.95914357833E-08
 -3.08126235655E-08 -3.20800187926E-08 -3.33952851969E-08 -3.47601451120E-08
 -3.61763815154E-08 -3.76458401444E-08 -3.91704316840E-08 -4.07521340316E-08
 -4.23929946400E-08 -4.40951329419E-08 -4.58607428591E-08 -4.76920953984E-08
 -4.95915413376E-08 -5.15615140059E-08 -5.36045321596E-08 -5.57232029589E-08
 -5.79202250475E-08 -6.01983917396E-08 -6.25605943177E-08 -6.50098254450E-08
 -6.75491826967E-08 -7.01818722140E-08 -7.29112124851E-08 -7.57406382581E-08
 -7.86737045897E-08 -8.17140910351E-08 -8.48656059838E-08 -8.81321911459E-08
 -9.15179261952E-08 -9.50270335734E-08 -9.86638834626E-08 -1.02432998930E-07
 -1.06339061251E-07 -1.10386915424E-07 -1.14581575865E-07 -1.18928232315E-07
 -1.23432255944E-07 -1.28099205671E-07 -1.32934834704E-07 -1.37945097310E-07
 -1.43136155818E-07 -1.48514387871E-07 -1.54086393927E-07 -1.59859005024E-07
 -1.65839290819E-07 -1.72034567903E-07 -1.78452408410E-07 -1.85100648928E-07
 -1.91987399723E-07 -1.99121054277E-07 -2.06510299175E-07 -2.14164124326E-07
 -2.22091833548E-07 -2.30303055527E-07 -2.38807755152E-07 -2.47616245258E-07
 -2.56739198773E-07 -2.66187661303E-07 -2.75973064143E-07 -2.86107237768E-07
 -2.96602425775E-07 -3.07471299339E-07 -3.18726972160E-07 -3.30383015954E-07
 -3.42453476476E-07 -3.54952890118E-07 -3.67896301096E-07 -3.81299279236E-07
 -3.95177938401E-07 -4.09548955560E-07 -4.24429590544E-07 -4.39837706497E-07
 -4.55791791058E-07 -4.72310978289E-07 -4.89415071397E-07 -5.07124566252E-07
 -5.25460675754E-07 -5.44445355067E-07 -5.64101327752E-07 -5.84452112844E-07
 -6.05522052892E-07 -6.27336343007E-07 -6.49921060957E-07 -6.73303198340E-07
 -6.97510692885E-07 -7.22572461911E-07 -7.48518437008E-07 -7.75379599953E-07
 -8.03188019949E-07 -8.31976892197E-07 -8.61780577882E-07 -8.92634645607E-07
 -9.24575914347E-07 -9.57642497959E-07 -9.91873851333E-07 -1.02731081823E-06
 -1.06399568088E-06 -1.10197221139E-06 -1.14128572508E-06 -1.18198313575E-06
 -1.22411301303E-06 -1.26772564184E-06 -1.31287308405E-06 -1.35960924246E-06
 -1.40798992718E-06 -1.45807292444E-06 -1.50991806807E-06 -1.56358731359E-06
 -1.61914481513E-06 -1.67665700527E-06 -1.73619267793E-06 -1.79782307431E-06
 -1.86162197228E-06 -1.92766577900E-06 -1.99603362728E-06 -2.06680747548E-06
 -2.14007221144E-06 -2.21591576027E-06 -2.29442919645E-06 -2.37570686029E-06
 -2.45984647887E-06 -2.54694929183E-06 -2.63712018208E-06 -2.73046781165E-06
 -2.82710476300E-06 -2.92714768593E-06 -3.03071745035E-06 -3.13793930528E-06
 -3.24894304415E-06 -3.36386317687E-06 -3.48283910892E-06 -3.60601532770E-06
 -3.73354159657E-06 -3.86557315691E-06 -4.00227093848E-06 -4.14380177863E-06
 -4.29033865058E-06 -4.44206090139E-06 -4.59915449988E-06 -4.76181229511E-06
 -4.93023428591E-06 -5.10462790190E-06 -5.28520829664E-06 -5.47219865349E-06
 -5.66583050470E-06 -5.86634406455E-06 -6.07398857709E-06 -6.28902267926E-06
 -6.51171478011E-06 -6.74234345707E-06 -6.98119786988E-06 -7.22857819338E-06
 -7.48479606983E-06 -7.75017508199E-06 -8.02505124787E-06 -8.30977353843E-06
 -8.60470441924E-06 -8.91022041756E-06 -9.22671271602E-06 -9.55458777438E-06
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 -6.40462666997E-05 -6.65071967885E-05 -6.90701848717E-05 -7.17399414047E-05
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  2.78650311232E-13  1.46708441831E-13  7.63519709656E-14  3.92707211443E-14
  1.99578267048E-14  1.00199100178E-14  4.96854093872E-15  2.43284098810E-15
  1.17603189933E-15  5.61096461998E-16  2.64146803823E-16  1.22654973182E-16
  5.61467649679E-17  2.53136028689E-17  1.12190185610E-17  4.86773578664E-18
  2.04755124502E-18  8.14858583098E-19  2.86942453112E-19  7.13030213287E-20
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</PP_RHOATOM>
quantum-espresso-data 5.0-1 / usr / share / espresso / pseudo / Ti.pz-sp-van_ak.UPF
