44_Ru_16_2.3_2.5_pbe_n_v1.0.psp8

Ru    ONCVPSP-4.0.1  r_core=   2.26672   2.50936   2.26672
     44.0000     16.0000      210704    zatom,zion,pspd
     8      11   2     4   600     0    pspcod,pspxc,lmax,lloc,mmax,r2well
  5.99000000  7.00000000  0.00000000    rchrg fchrg qchrg
     2     2     2     0     0    nproj
     1     1           extension_switch
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     7  6.0000000000000E-02  1.0706940271073E+02 -5.4960072944936E+01 -8.8958484019684E+02  1.3088995069119E+03  2.0826781530966E+04
     8  7.0000000000000E-02  1.0647554952527E+02 -6.3787026217924E+01 -8.7546295974937E+02  1.5145997574386E+03  2.0300729242381E+04
     9  8.0000000000000E-02  1.0579416695906E+02 -7.2462566461977E+01 -8.5931162223211E+02  1.7146677750750E+03  1.9700795368711E+04
    10  9.0000000000000E-02  1.0502686964598E+02 -8.0966692913489E+01 -8.4119079650700E+02  1.9083791520331E+03  1.9029919239095E+04
    11  1.0000000000000E-01  1.0417546910964E+02 -8.9280040213760E+01 -8.2116754286478E+02  2.0950405735987E+03  1.8291377571365E+04
    12  1.1000000000000E-01  1.0324196706005E+02 -9.7383947713061E+01 -7.9931568550903E+02  2.2739931023360E+03  1.7488765377847E+04
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   434  4.3300000000000E+00  1.6063028622847E-02  1.6064773414587E-02  2.8865646145868E-15
   435  4.3400000000000E+00  1.5836464784654E-02  1.5838180627164E-02  2.6267932822527E-15
   436  4.3500000000000E+00  1.5613230268262E-02  1.5614917665268E-02  2.3904254411267E-15
   437  4.3600000000000E+00  1.5393273436228E-02  1.5394932882251E-02  2.1753500933562E-15
   438  4.3700000000000E+00  1.5176543511401E-02  1.5178175491930E-02  1.9796470524201E-15
   439  4.3800000000000E+00  1.4962990561080E-02  1.4964595552743E-02  1.8015694136594E-15
   440  4.3900000000000E+00  1.4752565481518E-02  1.4754143952256E-02  1.6395279615673E-15
   441  4.4000000000000E+00  1.4545219982749E-02  1.4546772391980E-02  1.4920770391884E-15
   442  4.4100000000000E+00  1.4340906573731E-02  1.4342433372515E-02  1.3579013632521E-15
   443  4.4200000000000E+00  1.4139578547807E-02  1.4141080179004E-02  1.2358044232864E-15
   444  4.4300000000000E+00  1.3941189968457E-02  1.3942666866883E-02  1.1246976794531E-15
   445  4.4400000000000E+00  1.3745695655349E-02  1.3747148247932E-02  1.0235907313242E-15
   446  4.4500000000000E+00  1.3553051170687E-02  1.3554479876615E-02  9.3158263377916E-16
   447  4.4600000000000E+00  1.3363212805823E-02  1.3364618036694E-02  8.4785364335494E-16
   448  4.4700000000000E+00  1.3176137568160E-02  1.3177519728121E-02  7.7165795549018E-16
   449  4.4800000000000E+00  1.2991783168311E-02  1.2993142654206E-02  7.0231706831056E-16
   450  4.4900000000000E+00  1.2810108007522E-02  1.2811445209026E-02  6.3921360582983E-16
   451  4.5000000000000E+00  1.2631071165353E-02  1.2632386465112E-02  5.8178589679338E-16
   452  4.5100000000000E+00  1.2454632387608E-02  1.2455926161368E-02  5.2952290384630E-16
   453  4.5200000000000E+00  1.2280752074499E-02  1.2282024691238E-02  4.8195961445386E-16
   454  4.5300000000000E+00  1.2109391269060E-02  1.2110643091118E-02  4.3867298541058E-16
   455  4.5400000000000E+00  1.1940511645785E-02  1.1941743028987E-02  3.9927806409443E-16
   456  4.5500000000000E+00  1.1774075499494E-02  1.1775286793273E-02  3.6342458235341E-16
   457  4.5600000000000E+00  1.1610045734419E-02  1.1611237281938E-02  3.3079385885256E-16
   458  4.5700000000000E+00  1.1448385853509E-02  1.1449557991778E-02  3.0109589338924E-16
   459  4.5800000000000E+00  1.1289059947941E-02  1.1290213007935E-02  2.7406682311512E-16
   460  4.5900000000000E+00  1.1132032686845E-02  1.1133166993613E-02  2.4946655749243E-16
   461  4.6000000000000E+00  1.0977269307219E-02  1.0978385180000E-02  2.2707660617178E-16
   462  4.6100000000000E+00  1.0824735604054E-02  1.0825833356383E-02  2.0669817740032E-16
   463  4.6200000000000E+00  1.0674397920640E-02  1.0675477860456E-02  1.8815037021662E-16
   464  4.6300000000000E+00  1.0526223139064E-02  1.0527285568815E-02  1.7126855785616E-16
   465  4.6400000000000E+00  1.0380178670898E-02  1.0381223887644E-02  1.5590295471277E-16
   466  4.6500000000000E+00  1.0236232448055E-02  1.0237260743567E-02  1.4191724336640E-16
   467  4.6600000000000E+00  1.0094352913828E-02  1.0095364574689E-02  1.2918737389913E-16
   468  4.6700000000000E+00  9.9545090141034E-03  9.9555043218038E-03  1.1760047076012E-16
   469  4.6800000000000E+00  9.8166701887323E-03  9.8176494197655E-03  1.0705380355503E-16
   470  4.6900000000000E+00  9.6808063630760E-03  9.6817697890314E-03  9.7453889179309E-17
   471  4.7000000000000E+00  9.5468879397074E-03  9.5478358273614E-03  8.8715658274458E-17
   472  4.7100000000000E+00  9.4148857902684E-03  9.4158184016743E-03  8.0761684682393E-17
   473  4.7200000000000E+00  9.2847712474854E-03  9.2856888400608E-03  7.3521513580481E-17
   474  4.7300000000000E+00  9.1565160973312E-03  9.1574189239440E-03  6.6931025659675E-17
   475  4.7400000000000E+00  9.0300925713339E-03  9.0309808803871E-03  6.0931860708310E-17
   476  4.7500000000000E+00  8.9054733390344E-03  8.9063473745483E-03  5.5470914453536E-17
   477  4.7600000000000E+00  8.7826315005786E-03  8.7834915022723E-03  5.0499853428926E-17
   478  4.7700000000000E+00  8.6615405794504E-03  8.6623867828212E-03  4.5974685093977E-17
   479  4.7800000000000E+00  8.5421745153419E-03  8.5430071517432E-03  4.1855378419875E-17
   480  4.7900000000000E+00  8.4245076571502E-03  8.4253269538681E-03  3.8105495985164E-17
   481  4.8000000000000E+00  8.3085147561070E-03  8.3093209364355E-03  3.4691873462622E-17
   482  4.8100000000000E+00  8.1941709590362E-03  8.1949642423505E-03  3.1584331130794E-17
   483  4.8200000000000E+00  8.0814518017303E-03  8.0822324035588E-03  2.8755397446743E-17
   484  4.8300000000000E+00  7.9703332024520E-03  7.9711013345476E-03  2.6180068796325E-17
   485  4.8400000000000E+00  7.8607914555548E-03  7.8615473259639E-03  2.3835590343483E-17
   486  4.8500000000000E+00  7.7528032252163E-03  7.7535470383468E-03  2.1701248400952E-17
   487  4.8600000000000E+00  7.6463455392891E-03  7.6470774959773E-03  1.9758190259268E-17
   488  4.8700000000000E+00  7.5413957832617E-03  7.5421160808378E-03  1.7989257741903E-17
   489  4.8800000000000E+00  7.4379316943275E-03  7.4386405266798E-03  1.6378831278129E-17
   490  4.8900000000000E+00  7.3359313555635E-03  7.3366289132011E-03  1.4912694605783E-17
   491  4.9000000000000E+00  7.2353731902115E-03  7.2360596603265E-03  1.3577908453243E-17
   492  4.9100000000000E+00  7.1362359560622E-03  7.1369115225900E-03  1.2368286922370E-17
   493  4.9200000000000E+00  7.0384987399418E-03  7.0391635836204E-03  1.1266127057306E-17
   494  4.9300000000000E+00  6.9421409522952E-03  6.9427952507240E-03  1.0252987146737E-17
   495  4.9400000000000E+00  6.8471423218657E-03  6.8477862495623E-03  9.2780123577295E-18
   496  4.9500000000000E+00  6.7534828904719E-03  6.7541166189279E-03  8.4059664202674E-18
   497  4.9600000000000E+00  6.6611430078741E-03  6.6617667056109E-03  7.7028190817339E-18
   498  4.9700000000000E+00  6.5701033267335E-03  6.5707171593556E-03  7.2962651102279E-18
   499  4.9800000000000E+00  6.4803447976608E-03  6.4809489279090E-03  6.8581704399921E-18
   500  4.9900000000000E+00  6.3918486643512E-03  6.3924432521546E-03  6.0163450242221E-18
   501  5.0000000000000E+00  6.3045964588045E-03  6.3051816613315E-03  4.3216776975854E-18
   502  5.0100000000000E+00  6.2185699966321E-03  6.2191459683398E-03  2.2318466194001E-18
   503  5.0200000000000E+00  6.1337513724425E-03  6.1343182651265E-03  3.8058279802874E-19
   504  5.0300000000000E+00  6.0501229553095E-03  6.0506809181518E-03 -4.6789936514586E-19
   505  5.0400000000000E+00  5.9676673843208E-03  5.9682165639365E-03 -4.9633131245396E-19
   506  5.0500000000000E+00  5.8863675642013E-03  5.8869081046857E-03 -1.2214197808505E-19
   507  5.0600000000000E+00  5.8062066610143E-03  5.8067387039875E-03  9.6215985416314E-20
   508  5.0700000000000E+00  5.7271680979376E-03  5.7276917825899E-03  1.1781159567757E-19
   509  5.0800000000000E+00  5.6492355511121E-03  5.6497510142471E-03  3.4692298247603E-20
   510  5.0900000000000E+00  5.5723929455617E-03  5.5729003216395E-03 -1.0743113975196E-20
   511  5.1000000000000E+00  5.4966244511854E-03  5.4971238723646E-03 -1.4486366619981E-20
   512  5.1100000000000E+00  5.4219144788172E-03  5.4224060749960E-03 -5.0066791196426E-21
   513  5.1200000000000E+00  5.3482476763527E-03  5.3487315752101E-03  3.3143975608274E-23
   514  5.1300000000000E+00  5.2756089249458E-03  5.2760852519806E-03  2.9444015103359E-23
   515  5.1400000000000E+00  5.2039833352669E-03  5.2044522138372E-03  2.6157486624245E-23
   516  5.1500000000000E+00  5.1333562438264E-03  5.1338177951877E-03  2.3245236434297E-23
   517  5.1600000000000E+00  5.0637132093627E-03  5.0641675527055E-03  2.0658538024912E-23
   518  5.1700000000000E+00  4.9950400092892E-03  4.9954872617759E-03  1.8348452048067E-23
   519  5.1800000000000E+00  4.9273226362032E-03  4.9277629130042E-03  1.6240318635628E-23
   520  5.1900000000000E+00  4.8605472944543E-03  4.8609807087836E-03  1.4349909042315E-23
   521  5.2000000000000E+00  4.7947003967708E-03  4.7951270599210E-03  1.2767219114297E-23
   522  5.2100000000000E+00  4.7297685609428E-03  4.7301885823189E-03  1.1589242011915E-23
   523  5.2200000000000E+00  4.6657386065622E-03  4.6661520937154E-03  1.0684339420301E-23
   524  5.2300000000000E+00  4.6025975518179E-03  4.6030046104784E-03  9.4969674800090E-24
   525  5.2400000000000E+00  4.5403326103437E-03  4.5407333444532E-03  7.5945412672475E-24
   526  5.2500000000000E+00  4.4789311881207E-03  4.4793256998641E-03  4.7808242254102E-24
   527  5.2600000000000E+00  4.4183808804323E-03  4.4187692702688E-03  1.9725452644870E-24
   528  5.2700000000000E+00  4.3586694688683E-03  4.3590518355616E-03 -1.4180238768879E-25
   529  5.2800000000000E+00  4.2997849183805E-03  4.3001613590293E-03 -7.6971652948761E-25
   530  5.2900000000000E+00  4.2417153743887E-03  4.2420859844558E-03 -5.8761848452437E-25
   531  5.3000000000000E+00  4.1844491599328E-03  4.1848140332743E-03 -2.5543042525460E-26
   532  5.3100000000000E+00  4.1279747728740E-03  4.1283340017672E-03  1.5736802363596E-25
   533  5.3200000000000E+00  4.0722808831430E-03  4.0726345583147E-03  1.5833238508373E-25
   534  5.3300000000000E+00  4.0173563300329E-03  4.0177045406862E-03  3.4514991422751E-26
   535  5.3400000000000E+00  3.9631901195373E-03  3.9635329533789E-03 -1.6369911902746E-26
   536  5.3500000000000E+00  3.9097714217340E-03  3.9101089650002E-03 -2.1049915469583E-26
   537  5.3600000000000E+00  3.8570895682108E-03  3.8574219056934E-03 -8.2268839440829E-27
   538  5.3700000000000E+00  3.8051340495338E-03  3.8054612646056E-03  0.0000000000000E+00
   539  5.3800000000000E+00  3.7538945127590E-03  3.7542166873985E-03  0.0000000000000E+00
   540  5.3900000000000E+00  3.7033607589840E-03  3.7036779737999E-03  0.0000000000000E+00
   541  5.4000000000000E+00  3.6535227409400E-03  3.6538350751951E-03  0.0000000000000E+00
   542  5.4100000000000E+00  3.6043705606242E-03  3.6046780922591E-03  0.0000000000000E+00
   543  5.4200000000000E+00  3.5558944669713E-03  3.5561972726273E-03  0.0000000000000E+00
   544  5.4300000000000E+00  3.5080848535621E-03  3.5083830086043E-03  0.0000000000000E+00
   545  5.4400000000000E+00  3.4609322563712E-03  3.4612258349101E-03  0.0000000000000E+00
   546  5.4500000000000E+00  3.4144273515513E-03  3.4147164264653E-03  0.0000000000000E+00
   547  5.4600000000000E+00  3.3685609532533E-03  3.3688455962099E-03  0.0000000000000E+00
   548  5.4700000000000E+00  3.3233240114822E-03  3.3236042929589E-03  0.0000000000000E+00
   549  5.4800000000000E+00  3.2787076099893E-03  3.2789835992947E-03  0.0000000000000E+00
   550  5.4900000000000E+00  3.2347029641973E-03  3.2349747294911E-03  0.0000000000000E+00
   551  5.5000000000000E+00  3.1913014191598E-03  3.1915690274727E-03  0.0000000000000E+00
   552  5.5100000000000E+00  3.1484944475546E-03  3.1487579648083E-03  0.0000000000000E+00
   553  5.5200000000000E+00  3.1062736477096E-03  3.1065331387354E-03  0.0000000000000E+00
   554  5.5300000000000E+00  3.0646307416599E-03  3.0648862702181E-03  0.0000000000000E+00
   555  5.5400000000000E+00  3.0235575732375E-03  3.0238092020356E-03  0.0000000000000E+00
   556  5.5500000000000E+00  2.9830461061919E-03  2.9832938969031E-03  0.0000000000000E+00
   557  5.5600000000000E+00  2.9430884223411E-03  2.9433324356219E-03  0.0000000000000E+00
   558  5.5700000000000E+00  2.9036767197517E-03  2.9039170152595E-03  0.0000000000000E+00
   559  5.5800000000000E+00  2.8648033109507E-03  2.8650399473611E-03  0.0000000000000E+00
   560  5.5900000000000E+00  2.8264606211639E-03  2.8266936561876E-03  0.0000000000000E+00
   561  5.6000000000000E+00  2.7886411865835E-03  2.7888706769829E-03  0.0000000000000E+00
   562  5.6100000000000E+00  2.7513376526649E-03  2.7515636542703E-03  0.0000000000000E+00
   563  5.6200000000000E+00  2.7145427724495E-03  2.7147653401753E-03  0.0000000000000E+00
   564  5.6300000000000E+00  2.6782494049148E-03  2.6784685927752E-03  0.0000000000000E+00
   565  5.6400000000000E+00  2.6424505133518E-03  2.6426663744760E-03  0.0000000000000E+00
   566  5.6500000000000E+00  2.6071391637679E-03  2.6073517504157E-03  0.0000000000000E+00
   567  5.6600000000000E+00  2.5723085233159E-03  2.5725178868921E-03  0.0000000000000E+00
   568  5.6700000000000E+00  2.5379518587472E-03  2.5381580498165E-03  0.0000000000000E+00
   569  5.6800000000000E+00  2.5040625348916E-03  2.5042656031931E-03  0.0000000000000E+00
   570  5.6900000000000E+00  2.4706340131601E-03  2.4708340076211E-03  0.0000000000000E+00
   571  5.7000000000000E+00  2.4376598500718E-03  2.4378568188218E-03  0.0000000000000E+00
   572  5.7100000000000E+00  2.4051336958051E-03  2.4053276861895E-03  0.0000000000000E+00
   573  5.7200000000000E+00  2.3730492927716E-03  2.3732403513650E-03  0.0000000000000E+00
   574  5.7300000000000E+00  2.3414004742129E-03  2.3415886468320E-03  0.0000000000000E+00
   575  5.7400000000000E+00  2.3101811628192E-03  2.3103664945358E-03  0.0000000000000E+00
   576  5.7500000000000E+00  2.2793853693714E-03  2.2795679045255E-03  0.0000000000000E+00
   577  5.7600000000000E+00  2.2490071914034E-03  2.2491869736151E-03  0.0000000000000E+00
   578  5.7700000000000E+00  2.2190408118862E-03  2.2192178840680E-03  0.0000000000000E+00
   579  5.7800000000000E+00  2.1894804979335E-03  2.1896549023024E-03  0.0000000000000E+00
   580  5.7900000000000E+00  2.1603205995270E-03  2.1604923776164E-03  0.0000000000000E+00
   581  5.8000000000000E+00  2.1315555482623E-03  2.1317247409334E-03  0.0000000000000E+00
   582  5.8100000000000E+00  2.1031798561151E-03  2.1033465035683E-03  0.0000000000000E+00
   583  5.8200000000000E+00  2.0751881142267E-03  2.0753522560126E-03  0.0000000000000E+00
   584  5.8300000000000E+00  2.0475749917082E-03  2.0477366667391E-03  0.0000000000000E+00
   585  5.8400000000000E+00  2.0203352344645E-03  2.0204944810244E-03  0.0000000000000E+00
   586  5.8500000000000E+00  1.9934636640365E-03  1.9936205197926E-03  0.0000000000000E+00
   587  5.8600000000000E+00  1.9669551764621E-03  1.9671096784742E-03  0.0000000000000E+00
   588  5.8700000000000E+00  1.9408047411538E-03  1.9409569258854E-03  0.0000000000000E+00
   589  5.8800000000000E+00  1.9150073997958E-03  1.9151573031236E-03  0.0000000000000E+00
   590  5.8900000000000E+00  1.8895582652578E-03  1.8897059224817E-03  0.0000000000000E+00
   591  5.9000000000000E+00  1.8644525205252E-03  1.8645979663780E-03  0.0000000000000E+00
   592  5.9100000000000E+00  1.8396854176471E-03  1.8398286863041E-03  0.0000000000000E+00
   593  5.9200000000000E+00  1.8152522767007E-03  1.8153934017888E-03  0.0000000000000E+00
   594  5.9300000000000E+00  1.7911484847719E-03  1.7912874993791E-03  0.0000000000000E+00
   595  5.9400000000000E+00  1.7673694949514E-03  1.7675064316356E-03  0.0000000000000E+00
   596  5.9500000000000E+00  1.7439108253474E-03  1.7440457161452E-03  0.0000000000000E+00
   597  5.9600000000000E+00  1.7207680581136E-03  1.7209009345493E-03  0.0000000000000E+00
   598  5.9700000000000E+00  1.6979368384920E-03  1.6980677315859E-03  0.0000000000000E+00
   599  5.9800000000000E+00  1.6754128738709E-03  1.6755418141478E-03  0.0000000000000E+00
   600  5.9900000000000E+00  1.6531919328580E-03  1.6533189503555E-03  0.0000000000000E+00
<INPUT>
#
#ONCVPSP  (Optimized Norm-Conservinng Vanderbilt PSeudopotential)
#scalar-relativistic version 4.0.1 06/04/2019
#
#While it is not required under the terms of the GNU GPL, it is
#suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013)
#in any publication utilizing these pseudopotentials.
#
# ATOM AND REFERENCE CONFIGURATION
# atsym  z   nc   nv     iexc    psfile
  Ru 44.00    6    4       4      psp8
#
#   n    l    f
    1    0    2.00
    2    0    2.00
    2    1    6.00
    3    0    2.00
    3    1    6.00
    3    2   10.00
    4    0    2.00
    4    1    6.00
    4    2    7.00
    5    0    1.00
#
# PSEUDOPOTENTIAL AND OPTIMIZATION
# lmax
    2
#
#   l,   rc,      ep,       ncon, nbas, qcut
    0   2.26259  -2.80659    4    7   6.48460
    1   2.50500  -1.70576    4    8   7.15238
    2   2.26668  -0.19118    4    7   6.67381
#
# LOCAL POTENTIAL
# lloc, lpopt,  rc(5),   dvloc0
    4    5   1.40375      0.00000
#
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
# l, nproj, debl
    0    2   2.65079
    1    2   2.50000
    2    2   1.50000
#
# MODEL CORE CHARGE
# icmod, fcfact, rcfact
    3   7.00000   1.24000
#
# LOG DERIVATIVE ANALYSIS
# epsh1, epsh2, depsh
  -12.00   12.00    0.02
#
# OUTPUT GRID
# rlmax, drl
    6.00    0.01
#
# TEST CONFIGURATIONS
# ncnf
    0
# nvcnf
#   n    l    f
</INPUT>

<INFO>
# *********************************************************************************************** #
# Copyright (c) 2022 Material Physics & Mechanics Group, Georgia Tech                             #
# Distributed under GNU General Public License 3 (GPL) (https://www.gnu.org/licenses/)            #
# Mostafa Faghih Shojaei, John E. Pask, Andrew J. Medford, and Phanish Suryanarayana.             #
# "Soft and transferable pseudopotentials from multi-objective optimization."                     #
# Computer Physics Communications 283 (2023): 108594. (https://doi.org/10.1016/j.cpc.2022.108594) #
# Acknowledgment: U.S. Department of Energy (DOE), Office of Science (SC): DE-SC0019410           #
# *********************************************************************************************** #
# Ecut (1e-3 Ha/atom accuracy):  19 Ha                                                            #
# Ecut (1e-4 Ha/atom accuracy):  24 Ha                                                            #
# Mesh size (1e-3 Ha/atom accuracy, 12th order FD):  0.35 Bohr                                    #
# Mesh size (1e-4 Ha/atom accuracy, 12th order FD):  0.31 Bohr                                    #
# These are estimates. Actual spacing should always be determined by refining the mesh            #
# (or equivalently increasing Ecut) until desired error is achieved.                              #
# *********************************************************************************************** #
</INFO>