potcar

来自「已经编译好的levoo程序」· 代码 · 共 843 行 · 第 1/5 页

 Real Space Part
    .2721911E+02    .2719693E+02    .2713018E+02    .2701825E+02    .2686014E+02
    .2665455E+02    .2639991E+02    .2609451E+02    .2573657E+02    .2532436E+02
    .2485632E+02    .2433119E+02    .2374809E+02    .2310667E+02    .2240716E+02
    .2165051E+02    .2083840E+02    .1997333E+02    .1905862E+02    .1809841E+02
    .1709765E+02    .1606203E+02    .1499795E+02    .1391239E+02    .1281282E+02
    .1170710E+02    .1060330E+02    .9509597E+01    .8434102E+01    .7384728E+01
    .6369044E+01    .5394136E+01    .4466485E+01    .3591854E+01    .2775200E+01
    .2020595E+01    .1331174E+01    .7091056E+00    .1555771E+00   -.3291890E+00
   -.7459053E+00   -.1096167E+01   -.1382385E+01   -.1607701E+01   -.1775890E+01
   -.1891263E+01   -.1958546E+01   -.1982775E+01   -.1969178E+01   -.1923063E+01
   -.1849716E+01   -.1754299E+01   -.1641767E+01   -.1516785E+01   -.1383670E+01
   -.1246334E+01   -.1108253E+01   -.9724387E+00   -.8414278E+00   -.7172854E+00
   -.6016161E+00   -.4955864E+00   -.3999554E+00   -.3151116E+00   -.2411158E+00
   -.1777458E+00   -.1245443E+00   -.8086619E-01   -.4592457E-01   -.1883510E-01
    .1343568E-02    .1557333E-01    .2480485E-01    .2995091E-01    .3186498E-01
    .3132502E-01    .2902218E-01    .2555433E-01    .2142367E-01    .1703802E-01
    .1271525E-01    .8690066E-02    .5122659E-02    .2108534E-02   -.3110031E-03
   -.2138237E-02   -.3408733E-02   -.4181700E-02   -.4531286E-02   -.4539026E-02
   -.4287538E-02   -.3855531E-02   -.3314099E-02   -.2724229E-02   -.2135410E-02
   -.1585198E-02   -.1099569E-02   -.6938888E-03   -.3743160E-03   -.1394801E-03
 Reciprocal Space Part
    .2266287E+01    .2239583E+01    .2159929E+01    .2028687E+01    .1848100E+01
    .1621245E+01    .1351972E+01    .1044831E+01    .7049811E+00    .3380899E+00
   -.4977367E-01   -.4522573E+00   -.8628454E+00   -.1274981E+01   -.1682187E+01
   -.2078184E+01   -.2457003E+01   -.2813089E+01   -.3141393E+01   -.3437456E+01
   -.3697476E+01   -.3918361E+01   -.4097767E+01   -.4234124E+01   -.4326634E+01
   -.4375271E+01   -.4380747E+01   -.4344479E+01   -.4268536E+01   -.4155573E+01
   -.4008761E+01   -.3831704E+01   -.3628353E+01   -.3402916E+01   -.3159764E+01
   -.2903342E+01   -.2638078E+01   -.2368298E+01   -.2098149E+01   -.1831527E+01
   -.1572012E+01   -.1322821E+01   -.1086760E+01   -.8661982E+00   -.6630442E+00
   -.4787397E+00   -.3142611E+00   -.1701315E+00   -.4644258E-01    .5711538E-01
    .1412165E+00    .2068562E+00    .2553038E+00    .2880518E+00    .3067634E+00
    .3132203E+00    .3092705E+00    .2967794E+00    .2775835E+00    .2534485E+00
    .2260328E+00    .1968564E+00    .1672757E+00    .1384650E+00    .1114041E+00
    .8687253E-01    .6544927E-01    .4751829E-01    .3327902E-01    .2276121E-01
    .1584327E-01    .1227350E-01    .1169329E-01    .1366138E-01    .1767861E-01
    .2321217E-01    .2971875E-01    .3666598E-01    .4355164E-01    .4992010E-01
    .5537587E-01    .5959384E-01    .6232633E-01    .6340682E-01    .6275047E-01
    .6035179E-01    .5627961E-01    .5066969E-01    .4371553E-01    .3565764E-01
    .2677186E-01    .1735715E-01    .7723238E-02   -.1821300E-02   -.1098029E-01
   -.1948011E-01   -.2707849E-01   -.3357167E-01   -.3879993E-01   -.4265121E-01
 Real Space Part
   -.6721508E+01   -.6717740E+01   -.6706319E+01   -.6686891E+01   -.6658886E+01
   -.6621536E+01   -.6573909E+01   -.6514947E+01   -.6443510E+01   -.6358423E+01
   -.6258531E+01   -.6142749E+01   -.6010112E+01   -.5859830E+01   -.5691326E+01
   -.5504284E+01   -.5298673E+01   -.5074782E+01   -.4833227E+01   -.4574965E+01
   -.4301287E+01   -.4013805E+01   -.3714437E+01   -.3405368E+01   -.3089019E+01
   -.2767998E+01   -.2445051E+01   -.2123009E+01   -.1804731E+01   -.1493047E+01
   -.1190699E+01   -.9002906E+00   -.6242344E+00   -.3647068E+00   -.1236086E+00
    .9746680E-01    .2972579E+00    .4748515E+00    .6296904E+00    .7615726E+00
    .8706431E+00    .9573773E+00    .1022558E+01    .1067246E+01    .1092746E+01
    .1100571E+01    .1092396E+01    .1070021E+01    .1035326E+01    .9902290E+00
    .9366467E+00    .8764557E+00    .8114593E+00    .7433574E+00    .6737213E+00
    .6039732E+00    .5353716E+00    .4690009E+00    .4057664E+00    .3463943E+00
    .2914356E+00    .2412744E+00    .1961387E+00    .1561146E+00    .1211623E+00
    .9113347E-01    .6578939E-01    .4481942E-01    .2785896E-01    .1450670E-01
    .4340568E-02   -.3067830E-02   -.8140582E-02   -.1128279E-01   -.1287394E-01
   -.1326127E-01   -.1275515E-01   -.1162631E-01   -.1010474E-01   -.8380083E-02
   -.6603294E-02   -.4889299E-02   -.3320432E-02   -.1950404E-02   -.8085730E-03
    .9568724E-04    .7686959E-03    .1228405E-02    .1500688E-02    .1616064E-02
    .1606910E-02    .1505201E-02    .1340761E-02    .1140017E-02    .9252140E-03
    .7140346E-03    .5195638E-03    .3505301E-03    .2117549E-03    .1047417E-03
 Non local Part
 1 2 2.36819418672612381
 6.23171810229090894 25.0230646480139036 25.0230646480139036 119.697184833952377
 Reciprocal Space Part
    .0000000E+00    .2296957E+00    .4606991E+00    .6942556E+00    .9314871E+00
    .1173335E+01    .1420510E+01    .1673444E+01    .1932256E+01    .2196725E+01
    .2466272E+01    .2739951E+01    .3016459E+01    .3294147E+01    .3571047E+01
    .3844910E+01    .4113247E+01    .4373388E+01    .4622532E+01    .4857821E+01
    .5076399E+01    .5275486E+01    .5452440E+01    .5604831E+01    .5730491E+01
    .5827582E+01    .5894635E+01    .5930594E+01    .5934845E+01    .5907239E+01
    .5848100E+01    .5758219E+01    .5638849E+01    .5491677E+01    .5318791E+01
    .5122642E+01    .4905986E+01    .4671838E+01    .4423402E+01    .4164008E+01
    .3897048E+01    .3625905E+01    .3353890E+01    .3084178E+01    .2819751E+01
    .2563346E+01    .2317407E+01    .2084054E+01    .1865048E+01    .1661778E+01
    .1475246E+01    .1306070E+01    .1154490E+01    .1020390E+01    .9033150E+00
    .8025112E+00    .7169583E+00    .6454136E+00    .5864578E+00    .5385422E+00
    .5000375E+00    .4692809E+00    .4446231E+00    .4244700E+00    .4073224E+00
    .3918097E+00    .3767182E+00    .3610136E+00    .3438565E+00    .3246121E+00
    .3028524E+00    .2783533E+00    .2510848E+00    .2211967E+00    .1889992E+00
    .1549398E+00    .1195778E+00    .8355615E-01    .4757245E-01    .1235006E-01
   -.2139031E-01   -.5295725E-01   -.8171296E-01   -.1070947E+00   -.1286325E+00
   -.1459635E+00   -.1588410E+00   -.1671411E+00   -.1708629E+00   -.1701267E+00
   -.1651667E+00   -.1563212E+00   -.1440199E+00   -.1287681E+00   -.1111296E+00
   -.9170828E-01   -.7112921E-01   -.5001948E-01   -.2899004E-01   -.8618660E-02
 Real Space Part
    .0000000E+00    .7854471E+00    .1563006E+01    .2324903E+01    .3063601E+01
    .3771900E+01    .4443050E+01    .5070839E+01    .5649687E+01    .6174713E+01
    .6641797E+01    .7047632E+01    .7389752E+01    .7666553E+01    .7877295E+01
    .8022087E+01    .8101870E+01    .8118369E+01    .8074046E+01    .7972038E+01
    .7816083E+01    .7610446E+01    .7359827E+01    .7069275E+01    .6744098E+01
    .6389767E+01    .6011827E+01    .5615809E+01    .5207146E+01    .4791098E+01
    .4372677E+01    .3956587E+01    .3547173E+01    .3148374E+01    .2763690E+01
    .2396156E+01    .2048332E+01    .1722294E+01    .1419641E+01    .1141502E+01
    .8885642E+00    .6610914E+00    .4589609E+00    .2816979E+00    .1285166E+00
   -.1638463E-02   -.1100478E+00   -.1981736E+00   -.2676159E+00   -.3200710E+00
   -.3572913E+00   -.3810489E+00   -.3931015E+00   -.3951632E+00   -.3888782E+00
   -.3757997E+00   -.3573724E+00   -.3349191E+00   -.3096320E+00   -.2825671E+00
   -.2546426E+00   -.2266399E+00   -.1992081E+00   -.1728699E+00   -.1480303E+00
   -.1249864E+00   -.1039380E+00   -.8499936E-01   -.6821079E-01   -.5355071E-01
   -.4094695E-01   -.3028770E-01   -.2143166E-01   -.1421725E-01   -.8470880E-02
   -.4014002E-02   -.6691799E-03    .1735025E-02    .3360198E-02    .4355218E-02
    .4854329E-02    .4976020E-02    .4822613E-02    .4480457E-02    .4020594E-02
    .3499804E-02    .2961922E-02    .2439321E-02    .1954489E-02    .1521625E-02
    .1148185E-02    .8363373E-03    .5842952E-03    .3874873E-03    .2395687E-03
    .1332568E-03    .6099935E-04    .1548278E-04   -.1000571E-04   -.2134438E-04
 Reciprocal Space Part
    .0000000E+00    .3771379E-01    .7409954E-01    .1078617E+00    .1377689E+00
    .1626841E+00    .1815921E+00    .1936243E+00    .1980794E+00    .1944404E+00
    .1823867E+00    .1618011E+00    .1327720E+00    .9559081E-01    .5074380E-01
   -.1100237E-02   -.5910703E-01   -.1222976E+00   -.1895722E+00   -.2597377E+00
   -.3315357E+00   -.4036730E+00   -.4748520E+00   -.5438006E+00   -.6093018E+00
   -.6702207E+00   -.7255289E+00   -.7743273E+00   -.8158633E+00   -.8495459E+00
   -.8749551E+00   -.8918483E+00   -.9001610E+00   -.9000038E+00   -.8916552E+00
   -.8755502E+00   -.8522658E+00   -.8225026E+00   -.7870649E+00   -.7468384E+00
   -.7027662E+00   -.6558250E+00   -.6070006E+00   -.5572640E+00   -.5075496E+00
   -.4587341E+00   -.4116182E+00   -.3669107E+00   -.3252164E+00   -.2870258E+00
   -.2527092E+00   -.2225144E+00   -.1965666E+00   -.1748729E+00   -.1573285E+00
   -.1437268E+00   -.1337704E+00   -.1270859E+00   -.1232378E+00   -.1217458E+00
   -.1221004E+00   -.1237801E+00   -.1262673E+00   -.1290633E+00   -.1317024E+00
   -.1337639E+00   -.1348826E+00   -.1347567E+00   -.1331538E+00   -.1299143E+00
   -.1249525E+00   -.1182555E+00   -.1098799E+00   -.9994630E-01   -.8863273E-01
   -.7616580E-01   -.6281136E-01   -.4886416E-01   -.3463703E-01   -.2045012E-01
   -.6620236E-02    .6549203E-02    .1877734E-01    .2981401E-01    .3944659E-01
    .4750535E-01    .5386730E-01    .5845844E-01    .6125440E-01    .6227948E-01
    .6160430E-01    .5934208E-01    .5564381E-01    .5069238E-01    .4469606E-01
    .3788145E-01    .3048613E-01    .2275135E-01    .1491489E-01    .7204305E-02
 Real Space Part
    .0000000E+00   -.1163125E+00   -.2315171E+00   -.3445200E+00   -.4542551E+00
   -.5596976E+00   -.6598768E+00   -.7538882E+00   -.8409043E+00   -.9201850E+00
   -.9910865E+00   -.1053068E+01   -.1105698E+01   -.1148660E+01   -.1181753E+01
   -.1204892E+01   -.1218112E+01   -.1221560E+01   -.1215495E+01   -.1200281E+01
   -.1176380E+01   -.1144344E+01   -.1104805E+01   -.1058466E+01   -.1006087E+01
   -.9484769E+00   -.8864752E+00   -.8209445E+00   -.7527552E+00   -.6827733E+00
   -.6118482E+00   -.5408013E+00   -.4704147E+00   -.4014221E+00   -.3344994E+00
   -.2702578E+00   -.2092375E+00   -.1519030E+00   -.9863994E-01   -.4975361E-01
   -.5468456E-02    .3407062E-01    .6879579E-01    .9871252E-01    .1238948E+00
    .1444792E+00    .1606586E+00    .1726745E+00    .1808096E+00    .1853799E+00
    .1867267E+00    .1852083E+00    .1811927E+00    .1750499E+00    .1671455E+00
    .1578343E+00    .1474546E+00    .1363240E+00    .1247353E+00    .1129535E+00
    .1012138E+00    .8972012E-01    .7864472E-01    .6812842E-01    .5828144E-01
    .4918488E-01    .4089272E-01    .3343412E-01    .2681613E-01    .2102651E-01
    .1603675E-01    .1180503E-01    .8279169E-02    .5399445E-02    .3101216E-02
    .1317313E-02   -.1983027E-04   -.9763564E-03   -.1615460E-02   -.1996178E-02
   -.2172490E-02   -.2192693E-02   -.2099060E-02   -.1927727E-02   -.1708786E-02
   -.1466558E-02   -.1220001E-02   -.9832156E-03   -.7660288E-03   -.5746072E-03
   -.4120860E-03   -.2791807E-03   -.1747661E-03   -.9640467E-04   -.4081397E-04
   -.4265846E-05    .1708605E-04    .2695013E-04    .2870916E-04    .2529539E-04
 Augmentation charge
 0 0 0  -1  -.894056718E-01   .156044258E+01
   -.7618027E+00   -.7616623E+00   -.7612385E+00   -.7605241E+00   -.7595067E+00
   -.7581698E+00   -.7564924E+00   -.7544500E+00   -.7520148E+00   -.7491562E+00
   -.7458418E+00   -.7420376E+00   -.7377092E+00   -.7328222E+00   -.7273429E+00
   -.7212396E+00   -.7144826E+00   -.7070452E+00   -.6989047E+00   -.6900424E+00
   -.6804443E+00   -.6701020E+00   -.6590125E+00   -.6471789E+00   -.6346101E+00
   -.6213216E+00   -.6073352E+00   -.5926783E+00   -.5773850E+00   -.5614947E+00
   -.5450522E+00   -.5281074E+00   -.5107147E+00   -.4929322E+00   -.4748215E+00
   -.4564467E+00   -.4378740E+00   -.4191710E+00   -.4004057E+00   -.3816461E+00
   -.3629596E+00   -.3444118E+00   -.3260666E+00   -.3079852E+00   -.2902256E+00
   -.2728420E+00   -.2558849E+00   -.2394001E+00   -.2234288E+00   -.2080073E+00
   -.1931668E+00   -.1789333E+00   -.1653277E+00   -.1523657E+00   -.1400580E+00
   -.1284105E+00   -.1174244E+00   -.1070965E+00   -.9741931E-01   -.8838185E-01
   -.7996953E-01   -.7216473E-01   -.6494708E-01   -.5829399E-01   -.5218088E-01
   -.4658171E-01   -.4146924E-01   -.3681548E-01   -.3259196E-01   -.2877009E-01
   -.2532148E-01   -.2221816E-01   -.1943291E-01   -.16