49_In_13_2.5_3.1_pbe_n_v1.0.psp8

In    ONCVPSP-4.0.1  r_core=   3.07550   3.07550   2.50948
     49.0000     13.0000      220731    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 -1.4084894017027E+01
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     8  7.0000000000000E-02 -1.4072618023212E+01
     9  8.0000000000000E-02 -1.4068862155254E+01
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   118  1.1700000000000E+00 -1.0342534072945E+01
   119  1.1800000000000E+00 -1.0283432585107E+01
   120  1.1900000000000E+00 -1.0224370116428E+01
   121  1.2000000000000E+00 -1.0165368587821E+01
   122  1.2100000000000E+00 -1.0106449640552E+01
   123  1.2200000000000E+00 -1.0047634597765E+01
   124  1.2300000000000E+00 -9.9889444268963E+00
   125  1.2400000000000E+00 -9.9303997028587E+00
   126  1.2500000000000E+00 -9.8720205720010E+00
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   128  1.2700000000000E+00 -9.7558373205639E+00
   129  1.2800000000000E+00 -9.6980710341035E+00
   130  1.2900000000000E+00 -9.6405459408828E+00
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   443  4.4200000000000E+00  1.6606652794222E-02  1.6607205969960E-02  1.2859808252231E-07
   444  4.4300000000000E+00  1.6389074172851E-02  1.6389617829717E-02  1.2210488550922E-07
   445  4.4400000000000E+00  1.6174535363529E-02  1.6175069681503E-02  1.1594041650620E-07
   446  4.4500000000000E+00  1.5962991470066E-02  1.5963516625395E-02  1.1008798642278E-07
   447  4.4600000000000E+00  1.5754398290870E-02  1.5754914456146E-02  1.0453175590419E-07
   448  4.4700000000000E+00  1.5548712307661E-02  1.5549219651907E-02  9.9256691996301E-08
   449  4.4800000000000E+00  1.5345890674395E-02  1.5346389363138E-02  9.4248527010105E-08
   450  4.4900000000000E+00  1.5145891206373E-02  1.5146381401722E-02  8.9493719332330E-08
   451  4.5000000000000E+00  1.4948672369541E-02  1.4949154230274E-02  8.4979416468849E-08
   452  4.5100000000000E+00  1.4754193269978E-02  1.4754666951624E-02  8.0693419822743E-08
   453  4.5200000000000E+00  1.4562413643572E-02  1.4562879298480E-02  7.6624151268700E-08
   454  4.5300000000000E+00  1.4373293845866E-02  1.4373751623272E-02  7.2760621624976E-08
   455  4.5400000000000E+00  1.4186794842086E-02  1.4187244888179E-02  6.9092400483341E-08
   456  4.5500000000000E+00  1.4002878197334E-02  1.4003320655327E-02  6.5609587746932E-08
   457  4.5600000000000E+00  1.3821506066958E-02  1.3821941077154E-02  6.2302786635975E-08
   458  4.5700000000000E+00  1.3642641187079E-02  1.3643068886938E-02  5.9163077934264E-08
   459  4.5800000000000E+00  1.3466246865287E-02  1.3466667389487E-02  5.6181995710996E-08
   460  4.5900000000000E+00  1.3292286971495E-02  1.3292700451993E-02  5.3351504205393E-08
   461  4.6000000000000E+00  1.3120725928938E-02  1.3121132495032E-02  5.0663975851338E-08
   462  4.6100000000000E+00  1.2951528705344E-02  1.2951928483730E-02  4.8112170561645E-08
   463  4.6200000000000E+00  1.2784660804239E-02  1.2785053919069E-02  4.5689215929730E-08
   464  4.6300000000000E+00  1.2620088256404E-02  1.2620474829344E-02  4.3388588488374E-08
   465  4.6400000000000E+00  1.2457777611481E-02  1.2458157761761E-02  4.1204096012920E-08
   466  4.6500000000000E+00  1.2297695929713E-02  1.2298069774183E-02  3.9129860576072E-08
   467  4.6600000000000E+00  1.2139810773826E-02  1.2140178427010E-02  3.7160302574061E-08
   468  4.6700000000000E+00  1.1984090201051E-02  1.1984451775194E-02  3.5290125572323E-08
   469  4.6800000000000E+00  1.1830502755273E-02  1.1830858360393E-02  3.3514301837083E-08
   470  4.6900000000000E+00  1.1679017459319E-02  1.1679367203253E-02  3.1828058702338E-08
   471  4.7000000000000E+00  1.1529603807364E-02  1.1529947795818E-02  3.0226865592866E-08
   472  4.7100000000000E+00  1.1382231757476E-02  1.1382570094069E-02  2.8706421672130E-08
   473  4.7200000000000E+00  1.1236871724276E-02  1.1237204510586E-02  2.7262644204774E-08
   474  4.7300000000000E+00  1.1093494571723E-02  1.1093821907334E-02  2.5891657442823E-08
   475  4.7400000000000E+00  1.0952071606022E-02  1.0952393588559E-02  2.4589782080854E-08
   476  4.7500000000000E+00  1.0812574568641E-02  1.0812891293819E-02  2.3353525319756E-08
   477  4.7600000000000E+00  1.0674975629452E-02  1.0675287191115E-02  2.2179571347781E-08
   478  4.7700000000000E+00  1.0539247379980E-02  1.0539553870140E-02  2.1064772341193E-08
   479  4.7800000000000E+00  1.0405362826766E-02  1.0405664335644E-02  2.0006139973075E-08
   480  4.7900000000000E+00  1.0273295384838E-02  1.0273592000900E-02  1.9000837265044E-08
   481  4.8000000000000E+00  1.0143018871288E-02  1.0143310681282E-02  1.8046170909629E-08
   482  4.8100000000000E+00  1.0014507498957E-02  1.0014794587954E-02  1.7139584000679E-08
   483  4.8200000000000E+00  9.8877358702238E-03  9.8880183216472E-03  1.6278649071232E-08
   484  4.8300000000000E+00  9.7626789708900E-03  9.7629568665541E-03  1.5461061536240E-08
   485  4.8400000000000E+00  9.6393121641726E-03  9.6395855843156E-03  1.4684633469550E-08
   486  4.8500000000000E+00  9.5176111847884E-03  9.5178802081056E-03  1.3947287655142E-08
   487  4.8600000000000E+00  9.3975521331388E-03  9.3978168368150E-03  1.3247051985832E-08
   488  4.8700000000000E+00  9.2791114695871E-03  9.2793719293283E-03  1.2582054135985E-08
   489  4.8800000000000E+00  9.1622660088296E-03  9.1625222988938E-03  1.1950516478332E-08
   490  4.8900000000000E+00  9.0469929143581E-03  9.0472451075858E-03  1.1350751298441E-08
   491  4.9000000000000E+00  8.9332696930126E-03  8.9335178608561E-03  1.0781156234362E-08
   492  4.9100000000000E+00  8.8210741896210E-03  8.8213184021736E-03  1.0240209932609E-08
   493  4.9200000000000E+00  8.7103845817276E-03  8.7106249077513E-03  9.7264679589109E-09
   494  4.9300000000000E+00  8.6011793744050E-03  8.6014158813587E-03  9.2385588945975E-09
   495  4.9400000000000E+00  8.4934373951503E-03  8.4936701492163E-03  8.7751806237842E-09
   496  4.9500000000000E+00  8.3871377888649E-03  8.3873668549754E-03  8.3350968384656E-09
   497  4.9600000000000E+00  8.2822600129136E-03  8.2824854547766E-03  7.9171336974023E-09
   498  4.9700000000000E+00  8.1787838322635E-03  8.1790057123879E-03  7.5201766522623E-09
   499  4.9800000000000E+00  8.0766893147029E-03  8.0769076944230E-03  7.1431674601517E-09
   500  4.9900000000000E+00  7.9759568261348E-03  7.9761717656342E-03  6.7851013243049E-09
   501  5.0000000000000E+00  7.8765670259464E-03  7.8767785842823E-03  6.4450241804413E-09
   502  5.0100000000000E+00  7.7785008624552E-03  7.7787090975806E-03  6.1220301425902E-09
   503  5.0200000000000E+00  7.6817395684252E-03  7.6819445372117E-03  5.8152590564906E-09
   504  5.0300000000000E+00  7.5862646566559E-03  7.5864664149157E-03  5.5238941789441E-09
   505  5.0400000000000E+00  7.4920579156433E-03  7.4922565181507E-03  5.2471599936767E-09
   506  5.0500000000000E+00  7.3991014053087E-03  7.3992969058212E-03  4.9843201182709E-09
   507  5.0600000000000E+00  7.3073774527957E-03  7.3075699040743E-03  4.7346753191467E-09
   508  5.0700000000000E+00  7.2168686483359E-03  7.2170581021656E-03  4.4975616434712E-09
   509  5.0800000000000E+00  7.1275578411794E-03  7.1277443483886E-03  4.2723486289390E-09
   510  5.0900000000000E+00  7.0394281355895E-03  7.0396117460694E-03  4.0584376054194E-09
   511  5.1000000000000E+00  6.9524628869038E-03  6.9526436496270E-03  3.8552600968294E-09
   512  5.1100000000000E+00  6.8666456976553E-03  6.8668236606944E-03  3.6622762903447E-09
   513  5.1200000000000E+00  6.7819604137564E-03  6.7821356243022E-03  3.4789735829312E-09
   514  5.1300000000000E+00  6.6983911207445E-03  6.6985636251229E-03  3.3048652138344E-09
   515  5.1400000000000E+00  6.6159221400855E-03  6.6160919837756E-03  3.1394889560238E-09
   516  5.1500000000000E+00  6.5345380255371E-03  6.5347052531874E-03  2.9824058719559E-09
   517  5.1600000000000E+00  6.4542235595700E-03  6.4543882150154E-03  2.8331991430813E-09
   518  5.1700000000000E+00  6.3749637498457E-03  6.3751258761232E-03  2.6914729516503E-09
   519  5.1800000000000E+00  6.2967438257492E-03  6.2969034651139E-03  2.5568514152825E-09
   520  5.1900000000000E+00  6.2195492349783E-03  6.2197064289188E-03  2.4289775848029E-09
   521  5.2000000000000E+00  6.1433656401862E-03  6.1435204294398E-03  2.3075124890895E-09
   522  5.2100000000000E+00  6.0681789156764E-03  6.0683313402438E-03  2.1921342224884E-09
   523  5.2200000000000E+00  5.9939751441515E-03  5.9941252433113E-03  2.0825370864868E-09
   524  5.2300000000000E+00  5.9207406135125E-03  5.9208884258354E-03  1.9784307741718E-09
   525  5.2400000000000E+00  5.8484618137086E-03  5.8486073770710E-03  1.8795395883445E-09
   526  5.2500000000000E+00  5.7771254336368E-03  5.7772687852349E-03  1.7856017061215E-09
   527  5.2600000000000E+00  5.7067183580918E-03  5.7068595344544E-03  1.6963684828997E-09
   528  5.2700000000000E+00  5.6372276647617E-03  5.6373667017635E-03  1.6116037822790E-09
   529  5.2800000000000E+00  5.5686406212728E-03  5.5687775541468E-03  1.5310833457483E-09
   530  5.2900000000000E+00  5.5009446822811E-03  5.5010795456313E-03  1.4545941988936E-09
   531  5.3000000000000E+00  5.4341274866084E-03  5.4342603144219E-03  1.3819340769061E-09
   532  5.3100000000000E+00  5.3681768544241E-03  5.3683076800832E-03  1.3129108846846E-09
   533  5.3200000000000E+00  5.3030807844727E-03  5.3032096407663E-03  1.2473421893489E-09
   534  5.3300000000000E+00  5.2388274513426E-03  5.2389543704779E-03  1.1850547285624E-09
   535  5.3400000000000E+00  5.1754052027795E-03  5.1755302163930E-03  1.1258839481864E-09
   536  5.3500000000000E+00  5.1128025570418E-03  5.1129256962102E-03  1.0696735671258E-09
   537  5.3600000000000E+00  5.0510082002972E-03  5.0511294955487E-03  1.0162751581169E-09
   538  5.3700000000000E+00  4.9900109840606E-03  4.9901304653844E-03  9.6554775099414E-10
   539  5.3800000000000E+00  4.9297999226717E-03  4.9299176195293E-03  9.1735745946287E-10
   540  5.3900000000000E+00  4.8703641908134E-03  4.8704801321482E-03  8.7157712396604E-10
   541  5.4000000000000E+00  4.8116931210677E-03  4.8118073353147E-03  8.2808597112217E-10
   542  5.4100000000000E+00  4.7537762015106E-03  4.7538887166065E-03  7.8676929341956E-10
   543  5.4200000000000E+00  4.6966030733454E-03  4.6967139167378E-03  7.4751814519774E-10
   544  5.4300000000000E+00  4.6401635285718E-03  4.6402727272286E-03  7.1022905022328E-10
   545  5.4400000000000E+00  4.5844475076925E-03  4.5845550881108E-03  6.7480372664357E-10
   546  5.4500000000000E+00  4.5294450974557E-03  4.5295510856707E-03  6.4114882833529E-10
   547  5.4600000000000E+00  4.4751465286323E-03  4.4752509502263E-03  6.0917569364405E-10
   548  5.4700000000000E+00  4.4215421738282E-03  4.4216450539388E-03  5.7880010978551E-10
   549  5.4800000000000E+00  4.3686225453316E-03  4.3687239086603E-03  5.4994209146164E-10
   550  5.4900000000000E+00  4.3163782929931E-03  4.3164781638133E-03  5.2252566629608E-10
   551  5.5000000000000E+00  4.2648002021387E-03  4.2648986043038E-03  4.9647867269494E-10
   552  5.5100000000000E+00  4.2138791915165E-03  4.2139761484679E-03  4.7173256959860E-10
   553  5.5200000000000E+00  4.1636063112751E-03  4.1637018460497E-03  4.4822225417906E-10
   554  5.5300000000000E+00  4.1139727409727E-03  4.1140668762105E-03  4.2588588798243E-10
   555  5.5400000000000E+00  4.0649697876187E-03  4.0650625455701E-03  4.0466473336130E-10
   556  5.5500000000000E+00  4.0165888837449E-03  4.0166802862781E-03  3.8450299874445E-10
   557  5.5600000000000E+00  3.9688215855073E-03  3.9689116541155E-03  3.6534768904422E-10
   558  5.5700000000000E+00  3.9216595708169E-03  3.9217483266248E-03  3.4714846508203E-10
   559  5.5800000000000E+00  3.8750946375008E-03  3.8751821012719E-03  3.2985751202201E-10
   560  5.5900000000000E+00  3.8291187014907E-03  3.8292048936338E-03  3.1342941084003E-10
   561  5.6000000000000E+00  3.7837237950404E-03  3.7838087356159E-03  2.9782101802693E-10
   562  5.6100000000000E+00  3.7389020649710E-03  3.7389857736978E-03  2.8299135228025E-10
   563  5.6200000000000E+00  3.6946457709432E-03  3.6947282672046E-03  2.6890148556936E-10
   564  5.6300000000000E+00  3.6509472837568E-03  3.6510285866067E-03  2.5551443948028E-10
   565  5.6400000000000E+00  3.6077990836759E-03  3.6078792118451E-03  2.4279508764302E-10
   566  5.6500000000000E+00  3.5651937587820E-03  3.5652727306837E-03  2.3071006353686E-10
   567  5.6600000000000E+00  3.5231240033503E-03  3.5232018370864E-03  2.1922767111322E-10
   568  5.6700000000000E+00  3.4815826162528E-03  3.4816593296190E-03  2.0831780094301E-10
   569  5.6800000000000E+00  3.4405624993863E-03  3.4406381098784E-03  1.9795185174678E-10
   570  5.6900000000000E+00  3.4000566561241E-03  3.4001311809427E-03  1.8810265375028E-10
   571  5.7000000000000E+00  3.3600581897919E-03  3.3601316458483E-03  1.7874439682177E-10
   572  5.7100000000000E+00  3.3205603021677E-03  3.3206327060888E-03  1.6985256275063E-10
   573  5.7200000000000E+00  3.2815562920051E-03  3.2816276601390E-03  1.6140386051458E-10
   574  5.7300000000000E+00  3.2430395535789E-03  3.2431099019994E-03  1.5337616423411E-10
   575  5.7400000000000E+00  3.2050035752535E-03  3.2050729197654E-03  1.4574845473537E-10
   576  5.7500000000000E+00  3.1674419380743E-03  3.1675102942181E-03  1.3850076494652E-10
   577  5.7600000000000E+00  3.1303483143796E-03  3.1304156974365E-03  1.3161412624711E-10
   578  5.7700000000000E+00  3.0937164664349E-03  3.0937828914311E-03  1.2507051849542E-10
   579  5.7800000000000E+00  3.0575402450882E-03  3.0576057267998E-03  1.1885282298303E-10
   580  5.7900000000000E+00  3.0218135884463E-03  3.0218781414035E-03  1.1294477705120E-10
   581  5.8000000000000E+00  2.9865305205709E-03  2.9865941590627E-03  1.0733093095168E-10
   582  5.8100000000000E+00  2.9516851501955E-03  2.9517478882737E-03  1.0199660717935E-10
   583  5.8200000000000E+00  2.9172716694626E-03  2.9173335209463E-03  9.6927862303061E-11
   584  5.8300000000000E+00  2.8832843526790E-03  2.8833453311588E-03  9.2111449594282E-11
   585  5.8400000000000E+00  2.8497175550917E-03  2.8497776739332E-03  8.7534784165201E-11
   586  5.8500000000000E+00  2.8165657116822E-03  2.8166249840307E-03  8.3185910247694E-11
   587  5.8600000000000E+00  2.7838233359793E-03  2.7838817747634E-03  7.9053469449007E-11
   588  5.8700000000000E+00  2.7514850188905E-03  2.7515426368259E-03  7.5126670708087E-11
   589  5.8800000000000E+00  2.7195454275512E-03  2.7196022371446E-03  7.1395261944531E-11
   590  5.8900000000000E+00  2.6879993041922E-03  2.6880553177448E-03  6.7849503445816E-11
   591  5.9000000000000E+00  2.6568414650238E-03  2.6568966946352E-03  6.4480141783164E-11
   592  5.9100000000000E+00  2.6260667991378E-03  2.6261212567093E-03  6.1278385500267E-11
   593  5.9200000000000E+00  2.5956702674263E-03  2.5957239646645E-03  5.8235882301974E-11
   594  5.9300000000000E+00  2.5656469015171E-03  2.5656998499373E-03  5.5344696919616E-11
   595  5.9400000000000E+00  2.5359918027252E-03  2.5360440136549E-03  5.2597290142083E-11
   596  5.9500000000000E+00  2.5067001410211E-03  2.5067516256030E-03  4.9986499008519E-11
   597  5.9600000000000E+00  2.4777671540145E-03  2.4778179232101E-03  4.7505518317649E-11
   598  5.9700000000000E+00  2.4491881459538E-03  2.4492382105463E-03  4.5147882374709E-11
   599  5.9800000000000E+00  2.4209584867408E-03  2.4210078573381E-03  4.2907448048637E-11
   600  5.9900000000000E+00  2.3930736109609E-03  2.3931222979991E-03  4.0778378822576E-11
<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
  In 49.00    8    3       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   10.00
    5    0    2.00
    5    1    1.00
#
# PSEUDOPOTENTIAL AND OPTIMIZATION
# lmax
    2
#
#   l,   rc,      ep,       ncon, nbas, qcut
    0   3.07000  -0.30176    5    9   3.80000
    1   3.06196  -0.09256    5    8   4.65635
    2   2.50918  -0.68439    4    8   6.08217
#
# LOCAL POTENTIAL
# lloc, lpopt,  rc(5),   dvloc0
    4    5   1.80000      0.00000
#
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
# l, nproj, debl
    0    2   1.10000
    1    2   3.00000
    2    2   1.50000
#
# MODEL CORE CHARGE
# icmod, fcfact, rcfact
    3   5.00000   1.44000
#
# LOG DERIVATIVE ANALYSIS
# epsh1, epsh2, depsh
  -12.00   12.00    0.02
#
# OUTPUT GRID
# rlmax, drl
    6.0000    0.0100
#
# 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.                              #
# *********************************************************************************************** #
</INFO>