21_Sc_11_2.4_2.5_pbe_n_v1.0.psp8

Sc    ONCVPSP-4.0.1  r_core=   2.50408   2.50408   2.37282
     21.0000     11.0000      220318    zatom,zion,pspd
     8      11   2     4   600     0    pspcod,pspxc,lmax,lloc,mmax,r2well
  5.99000000  5.00000000  0.00000000    rchrg fchrg qchrg
     2     2     2     0     0    nproj
     1     1           extension_switch
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     1  0.0000000000000E+00  1.7533990925855E-10  3.7953951093073E-10
     2  1.0000000000000E-02  1.4587338708587E-03  1.0957437701744E-03
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     6  5.0000000000000E-02  3.6193682874531E-02  2.7041859087507E-02
     7  6.0000000000000E-02  5.1938451516762E-02  3.8709598634119E-02
     8  7.0000000000000E-02  7.0404639395146E-02  5.2318609382029E-02
     9  8.0000000000000E-02  9.1522581891798E-02  6.7780538794765E-02
    10  9.0000000000000E-02  1.1521263553968E-01  8.4994747867457E-02
    11  1.0000000000000E-01  1.4138548856816E-01  1.0384885768111E-01
    12  1.1000000000000E-01  1.6994250884896E-01  1.2421936010562E-01
    13  1.2000000000000E-01  2.0077612777927E-01  1.4597228947758E-01
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    18  1.7000000000000E-01  3.8475810882680E-01  2.7014875141359E-01
    19  1.8000000000000E-01  4.2654857134841E-01  2.9689563141585E-01
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    50  4.9000000000000E-01  1.5512681033618E+00  4.2335228441933E-01
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   434  4.3300000000000E+00  2.5489098095570E-02  2.5489535018130E-02  2.0929655355679E-20
   435  4.3400000000000E+00  2.5216644653962E-02  2.5217075844288E-02  1.8524371871565E-20
   436  4.3500000000000E+00  2.4946767601280E-02  2.4947193139210E-02  1.6395628745707E-20
   437  4.3600000000000E+00  2.4679448786116E-02  2.4679868750258E-02  1.4511620062944E-20
   438  4.3700000000000E+00  2.4414670092157E-02  2.4415084559913E-02  1.2846215902814E-20
   439  4.3800000000000E+00  2.4152413438722E-02  2.4152822486308E-02  1.1376560495197E-20
   440  4.3900000000000E+00  2.3892660781342E-02  2.3893064483812E-02  1.0066675206199E-20
   441  4.4000000000000E+00  2.3635394112389E-02  2.3635792543656E-02  8.8603747951599E-21
   442  4.4100000000000E+00  2.3380595461752E-02  2.3380988694609E-02  7.8073692051809E-21
   443  4.4200000000000E+00  2.3128246897547E-02  2.3128635003686E-02  6.9735317388616E-21
   444  4.4300000000000E+00  2.2878330526862E-02  2.2878713576896E-02  6.4809762602380E-21
   445  4.4400000000000E+00  2.2630828496545E-02  2.2631206560025E-02  5.7925522014325E-21
   446  4.4500000000000E+00  2.2385722994011E-02  2.2386096139447E-02  4.4623463530391E-21
   447  4.4600000000000E+00  2.2142996248087E-02  2.2143364542966E-02  2.4260198953667E-21
   448  4.4700000000000E+00  2.1902630529877E-02  2.1902994040680E-02  5.2303899020865E-22
   449  4.4800000000000E+00  2.1664608153654E-02  2.1664966945874E-02 -4.0434450999431E-22
   450  4.4900000000000E+00  2.1428911477768E-02  2.1429265615927E-02 -4.0853312499656E-22
   451  4.5000000000000E+00  2.1195522905578E-02  2.1195872453246E-02 -1.6514303965581E-23
   452  4.5100000000000E+00  2.0964424886398E-02  2.0964769906205E-02  1.0415429119826E-22
   453  4.5200000000000E+00  2.0735599916458E-02  2.0735940470114E-02  7.6232594978887E-23
   454  4.5300000000000E+00  2.0509030539876E-02  2.0509366688184E-02 -4.6011304965799E-24
   455  4.5400000000000E+00  2.0284699349643E-02  2.0285031152518E-02 -1.3253222139189E-23
   456  4.5500000000000E+00  2.0062588988619E-02  2.0062916505098E-02 -6.2561686901185E-24
   457  4.5600000000000E+00  1.9842682150527E-02  1.9843005438787E-02  0.0000000000000E+00
   458  4.5700000000000E+00  1.9624961580963E-02  1.9625280698336E-02  0.0000000000000E+00
   459  4.5800000000000E+00  1.9409410078407E-02  1.9409725081391E-02  0.0000000000000E+00
   460  4.5900000000000E+00  1.9196010495232E-02  1.9196321439507E-02  0.0000000000000E+00
   461  4.6000000000000E+00  1.8984745738719E-02  1.8985052679158E-02  0.0000000000000E+00
   462  4.6100000000000E+00  1.8775598772069E-02  1.8775901762755E-02  0.0000000000000E+00
   463  4.6200000000000E+00  1.8568552615414E-02  1.8568851709650E-02  0.0000000000000E+00
   464  4.6300000000000E+00  1.8363590346830E-02  1.8363885597153E-02  0.0000000000000E+00
   465  4.6400000000000E+00  1.8160695103336E-02  1.8160986561528E-02  0.0000000000000E+00
   466  4.6500000000000E+00  1.7959850081895E-02  1.7960137798997E-02  0.0000000000000E+00
   467  4.6600000000000E+00  1.7761038540410E-02  1.7761322566729E-02  0.0000000000000E+00
   468  4.6700000000000E+00  1.7564243798704E-02  1.7564524183829E-02  0.0000000000000E+00
   469  4.6800000000000E+00  1.7369449239506E-02  1.7369726032319E-02  0.0000000000000E+00
   470  4.6900000000000E+00  1.7176638309414E-02  1.7176911558112E-02  0.0000000000000E+00
   471  4.7000000000000E+00  1.6985794519854E-02  1.6986064271955E-02  0.0000000000000E+00
   472  4.7100000000000E+00  1.6796901448031E-02  1.6797167750374E-02  0.0000000000000E+00
   473  4.7200000000000E+00  1.6609942737858E-02  1.6610205636613E-02  0.0000000000000E+00
   474  4.7300000000000E+00  1.6424902100888E-02  1.6425161641561E-02  0.0000000000000E+00
   475  4.7400000000000E+00  1.6241763317220E-02  1.6242019544675E-02  0.0000000000000E+00
   476  4.7500000000000E+00  1.6060510236399E-02  1.6060763194868E-02  0.0000000000000E+00
   477  4.7600000000000E+00  1.5881126778297E-02  1.5881376511389E-02  0.0000000000000E+00
   478  4.7700000000000E+00  1.5703596933981E-02  1.5703843484691E-02  0.0000000000000E+00
   479  4.7800000000000E+00  1.5527904766569E-02  1.5528148177287E-02  0.0000000000000E+00
   480  4.7900000000000E+00  1.5354034412060E-02  1.5354274724580E-02  0.0000000000000E+00
   481  4.8000000000000E+00  1.5181970080162E-02  1.5182207335693E-02  0.0000000000000E+00
   482  4.8100000000000E+00  1.5011696055092E-02  1.5011930294262E-02  0.0000000000000E+00
   483  4.8200000000000E+00  1.4843196696359E-02  1.4843427959230E-02  0.0000000000000E+00
   484  4.8300000000000E+00  1.4676456439539E-02  1.4676684765612E-02  0.0000000000000E+00
   485  4.8400000000000E+00  1.4511459797020E-02  1.4511685225244E-02  0.0000000000000E+00
   486  4.8500000000000E+00  1.4348191358740E-02  1.4348413927519E-02  0.0000000000000E+00
   487  4.8600000000000E+00  1.4186635792895E-02  1.4186855540100E-02  0.0000000000000E+00
   488  4.8700000000000E+00  1.4026777846638E-02  1.4026994809610E-02  0.0000000000000E+00
   489  4.8800000000000E+00  1.3868602346753E-02  1.3868816562316E-02  0.0000000000000E+00
   490  4.8900000000000E+00  1.3712094200315E-02  1.3712305704778E-02  0.0000000000000E+00
   491  4.9000000000000E+00  1.3557238395320E-02  1.3557447224490E-02  0.0000000000000E+00
   492  4.9100000000000E+00  1.3404020001313E-02  1.3404226190499E-02  0.0000000000000E+00
   493  4.9200000000000E+00  1.3252424169975E-02  1.3252627753997E-02  0.0000000000000E+00
   494  4.9300000000000E+00  1.3102436135709E-02  1.3102637148904E-02  0.0000000000000E+00
   495  4.9400000000000E+00  1.2954041216194E-02  1.2954239692425E-02  0.0000000000000E+00
   496  4.9500000000000E+00  1.2807224812925E-02  1.2807420785585E-02  0.0000000000000E+00
   497  4.9600000000000E+00  1.2661972411728E-02  1.2662165913751E-02  0.0000000000000E+00
   498  4.9700000000000E+00  1.2518269583261E-02  1.2518460647124E-02  0.0000000000000E+00
   499  4.9800000000000E+00  1.2376101983489E-02  1.2376290641222E-02  0.0000000000000E+00
   500  4.9900000000000E+00  1.2235455354143E-02  1.2235641637334E-02  0.0000000000000E+00
   501  5.0000000000000E+00  1.2096315523156E-02  1.2096499462959E-02  0.0000000000000E+00
   502  5.0100000000000E+00  1.1958668405079E-02  1.1958850032219E-02  0.0000000000000E+00
   503  5.0200000000000E+00  1.1822500001482E-02  1.1822679346261E-02  0.0000000000000E+00
   504  5.0300000000000E+00  1.1687796401327E-02  1.1687973493630E-02  0.0000000000000E+00
   505  5.0400000000000E+00  1.1554543781324E-02  1.1554718650628E-02  0.0000000000000E+00
   506  5.0500000000000E+00  1.1422728406274E-02  1.1422901081649E-02  0.0000000000000E+00
   507  5.0600000000000E+00  1.1292336629380E-02  1.1292507139498E-02  0.0000000000000E+00
   508  5.0700000000000E+00  1.1163354892548E-02  1.1163523265690E-02  0.0000000000000E+00
   509  5.0800000000000E+00  1.1035769726666E-02  1.1035935990724E-02  0.0000000000000E+00
   510  5.0900000000000E+00  1.0909567751858E-02  1.0909731934343E-02  0.0000000000000E+00
   511  5.1000000000000E+00  1.0784735677730E-02  1.0784897805777E-02  0.0000000000000E+00
   512  5.1100000000000E+00  1.0661260303587E-02  1.0661420403959E-02  0.0000000000000E+00
   513  5.1200000000000E+00  1.0539128518633E-02  1.0539286617730E-02  0.0000000000000E+00
   514  5.1300000000000E+00  1.0418327302158E-02  1.0418483426018E-02  0.0000000000000E+00
   515  5.1400000000000E+00  1.0298843723700E-02  1.0298997898006E-02  0.0000000000000E+00
   516  5.1500000000000E+00  1.0180664943190E-02  1.0180817193277E-02  0.0000000000000E+00
   517  5.1600000000000E+00  1.0063778211083E-02  1.0063928561939E-02  0.0000000000000E+00
   518  5.1700000000000E+00  9.9481708684645E-03  9.9483193447380E-03  0.0000000000000E+00
   519  5.1800000000000E+00  9.8338303471462E-03  9.8339769731509E-03  0.0000000000000E+00
   520  5.1900000000000E+00  9.7207441697379E-03  9.7208889694568E-03  0.0000000000000E+00
   521  5.2000000000000E+00  9.6088999497063E-03  9.6090429467969E-03  0.0000000000000E+00
   522  5.2100000000000E+00  9.4982853914155E-03  9.4984266092141E-03  0.0000000000000E+00
   523  5.2200000000000E+00  9.3888882901507E-03  9.3890277516771E-03  0.0000000000000E+00
   524  5.2300000000000E+00  9.2806965321251E-03  9.2808342600873E-03  0.0000000000000E+00
   525  5.2400000000000E+00  9.1736980944713E-03  9.1738341112696E-03  0.0000000000000E+00
   526  5.2500000000000E+00  9.0678810452160E-03  9.0680153729475E-03  0.0000000000000E+00
   527  5.2600000000000E+00  8.9632335432392E-03  8.9633662037021E-03  0.0000000000000E+00
   528  5.2700000000000E+00  8.8597438382176E-03  8.8598748529154E-03  0.0000000000000E+00
   529  5.2800000000000E+00  8.7574002705538E-03  8.7575296606995E-03  0.0000000000000E+00
   530  5.2900000000000E+00  8.6561912712888E-03  8.6563190578091E-03  0.0000000000000E+00
   531  5.3000000000000E+00  8.5561053620017E-03  8.5562315655408E-03  0.0000000000000E+00
   532  5.3100000000000E+00  8.4571311546934E-03  8.4572557956172E-03  0.0000000000000E+00
   533  5.3200000000000E+00  8.3592573516573E-03  8.3593804500572E-03  0.0000000000000E+00
   534  5.3300000000000E+00  8.2624727453352E-03  8.2625943210322E-03  0.0000000000000E+00
   535  5.3400000000000E+00  8.1667662181607E-03  8.1668862907089E-03  0.0000000000000E+00
   536  5.3500000000000E+00  8.0721267423881E-03  8.0722453310786E-03  0.0000000000000E+00
   537  5.3600000000000E+00  7.9785433799093E-03  7.9786605037740E-03  0.0000000000000E+00
   538  5.3700000000000E+00  7.8860052820572E-03  7.8861209598722E-03  0.0000000000000E+00
   539  5.3800000000000E+00  7.7945016893971E-03  7.7946159396867E-03  0.0000000000000E+00
   540  5.3900000000000E+00  7.7040219315058E-03  7.7041347725457E-03  0.0000000000000E+00
   541  5.4000000000000E+00  7.6145554267388E-03  7.6146668765597E-03  0.0000000000000E+00
   542  5.4100000000000E+00  7.5260916819857E-03  7.5262017583765E-03  0.0000000000000E+00
   543  5.4200000000000E+00  7.4386202924144E-03  7.4387290129262E-03  0.0000000000000E+00
   544  5.4300000000000E+00  7.3521309412046E-03  7.3522383231533E-03  0.0000000000000E+00
   545  5.4400000000000E+00  7.2666133992697E-03  7.2667194597399E-03  0.0000000000000E+00
   546  5.4500000000000E+00  7.1820575249690E-03  7.1821622808170E-03  0.0000000000000E+00
   547  5.4600000000000E+00  7.0984532638093E-03  7.0985567316661E-03  0.0000000000000E+00
   548  5.4700000000000E+00  7.0157906481365E-03  7.0158928444114E-03  0.0000000000000E+00
   549  5.4800000000000E+00  6.9340597968177E-03  6.9341607377009E-03  0.0000000000000E+00
   550  5.4900000000000E+00  6.8532509149139E-03  6.8533506163799E-03  0.0000000000000E+00
   551  5.5000000000000E+00  6.7733542933432E-03  6.7734527711538E-03  0.0000000000000E+00
   552  5.5100000000000E+00  6.6943603085357E-03  6.6944575782427E-03  0.0000000000000E+00
   553  5.5200000000000E+00  6.6162594220793E-03  6.6163554990280E-03  0.0000000000000E+00
   554  5.5300000000000E+00  6.5390421803578E-03  6.5391370796891E-03  0.0000000000000E+00
   555  5.5400000000000E+00  6.4626992141799E-03  6.4627929508337E-03  0.0000000000000E+00
   556  5.5500000000000E+00  6.3872212384013E-03  6.3873138271193E-03  0.0000000000000E+00
   557  5.5600000000000E+00  6.3125990515390E-03  6.3126905068672E-03  0.0000000000000E+00
   558  5.5700000000000E+00  6.2388235353780E-03  6.2389138716695E-03  0.0000000000000E+00
   559  5.5800000000000E+00  6.1658856545714E-03  6.1659748859892E-03  0.0000000000000E+00
   560  5.5900000000000E+00  6.0937764562332E-03  6.0938645967527E-03  0.0000000000000E+00
   561  5.6000000000000E+00  6.0224870695247E-03  6.0225741329366E-03  0.0000000000000E+00
   562  5.6100000000000E+00  5.9520087052352E-03  5.9520947051476E-03  0.0000000000000E+00
   563  5.6200000000000E+00  5.8823326553555E-03  5.8824176051968E-03  0.0000000000000E+00
   564  5.6300000000000E+00  5.8134502926464E-03  5.8135342056675E-03  0.0000000000000E+00
   565  5.6400000000000E+00  5.7453530702010E-03  5.7454359594783E-03  0.0000000000000E+00
   566  5.6500000000000E+00  5.6780325210025E-03  5.6781143994396E-03  0.0000000000000E+00
   567  5.6600000000000E+00  5.6114802574758E-03  5.6115611378064E-03  0.0000000000000E+00
   568  5.6700000000000E+00  5.5456879710346E-03  5.5457678658247E-03  0.0000000000000E+00
   569  5.6800000000000E+00  5.4806474316239E-03  5.4807263532742E-03  0.0000000000000E+00
   570  5.6900000000000E+00  5.4163504872583E-03  5.4164284480063E-03  0.0000000000000E+00
   571  5.7000000000000E+00  5.3527890635550E-03  5.3528660754774E-03  0.0000000000000E+00
   572  5.7100000000000E+00  5.2899551632635E-03  5.2900312382783E-03  0.0000000000000E+00
   573  5.7200000000000E+00  5.2278408657916E-03  5.2279160156606E-03  0.0000000000000E+00
   574  5.7300000000000E+00  5.1664383267270E-03  5.1665125630575E-03  0.0000000000000E+00
   575  5.7400000000000E+00  5.1057397773558E-03  5.1058131116032E-03  0.0000000000000E+00
   576  5.7500000000000E+00  5.0457375241781E-03  5.0458099676476E-03  0.0000000000000E+00
   577  5.7600000000000E+00  4.9864239484200E-03  4.9864955122688E-03  0.0000000000000E+00
   578  5.7700000000000E+00  4.9277915055424E-03  4.9278622007819E-03  0.0000000000000E+00
   579  5.7800000000000E+00  4.8698327247482E-03  4.8699025622457E-03  0.0000000000000E+00
   580  5.7900000000000E+00  4.8125402084859E-03  4.8126091989669E-03  0.0000000000000E+00
   581  5.8000000000000E+00  4.7559066319514E-03  4.7559747860015E-03  0.0000000000000E+00
   582  5.8100000000000E+00  4.6999247425873E-03  4.6999920706538E-03  0.0000000000000E+00
   583  5.8200000000000E+00  4.6445873595806E-03  4.6446538719748E-03  0.0000000000000E+00
   584  5.8300000000000E+00  4.5898873733583E-03  4.5899530802570E-03  0.0000000000000E+00
   585  5.8400000000000E+00  4.5358177450808E-03  4.5358826565285E-03  0.0000000000000E+00
   586  5.8500000000000E+00  4.4823715061351E-03  4.4824356320455E-03  0.0000000000000E+00
   587  5.8600000000000E+00  4.4295417576252E-03  4.4296051077833E-03  0.0000000000000E+00
   588  5.8700000000000E+00  4.3773216698626E-03  4.3773842539262E-03  0.0000000000000E+00
   589  5.8800000000000E+00  4.3257044818541E-03  4.3257663093557E-03  0.0000000000000E+00
   590  5.8900000000000E+00  4.2746835007907E-03  4.2747445811391E-03  0.0000000000000E+00
   591  5.9000000000000E+00  4.2242521015343E-03  4.2243124440163E-03  0.0000000000000E+00
   592  5.9100000000000E+00  4.1744037261036E-03  4.1744633398859E-03  0.0000000000000E+00
   593  5.9200000000000E+00  4.1251318831611E-03  4.1251907772914E-03  0.0000000000000E+00
   594  5.9300000000000E+00  4.0764301474979E-03  4.0764883309071E-03  0.0000000000000E+00
   595  5.9400000000000E+00  4.0282921595195E-03  4.0283496410230E-03  0.0000000000000E+00
   596  5.9500000000000E+00  3.9807116247307E-03  3.9807684130301E-03  0.0000000000000E+00
   597  5.9600000000000E+00  3.9336823132213E-03  3.9337384169058E-03  0.0000000000000E+00
   598  5.9700000000000E+00  3.8871980591516E-03  3.8872534866995E-03  0.0000000000000E+00
   599  5.9800000000000E+00  3.8412527602372E-03  3.8413075200177E-03  0.0000000000000E+00
   600  5.9900000000000E+00  3.7958403772361E-03  3.7958944775105E-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
  Sc 21.00    3    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    1.00
    4    0    2.00
#
# PSEUDOPOTENTIAL AND OPTIMIZATION
# lmax
    2
#
#   l,   rc,      ep,       ncon, nbas, qcut
    0   2.50000  -2.02265    4    8   7.50000
    1   2.50000  -1.23568    4    8   7.50000
    2   2.36398  -0.11882    4    8   6.67894
#
# LOCAL POTENTIAL
# lloc, lpopt,  rc(5),   dvloc0
    4    5   1.30000      0.00000
#
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
# l, nproj, debl
    0    2   1.86892
    1    2   2.00000
    2    2   2.00000
#
# MODEL CORE CHARGE
# icmod, fcfact, rcfact
    3   5.00000   1.25000
#
# 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):  17 Ha                                                            #
# Ecut (1e-4 Ha/atom accuracy):  20 Ha                                                            #
# Mesh size (1e-3 Ha/atom accuracy, 12th order FD):  0.37 Bohr                                    #
# Mesh size (1e-4 Ha/atom accuracy, 12th order FD):  0.34 Bohr                                    #
# These are estimates. Actual spacing should always be determined by refining the mesh            #
# (or equivalently increasing Ecut) until desired error is achieved.                              #
# *********************************************************************************************** #
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