05_B_3_1.5_1.7_pbe_n_v1.0.psp8

B     ONCVPSP-4.0.1  r_core=   1.70784   1.45312
      5.0000      3.0000      210704    zatom,zion,pspd
     8      11   1     4   600     0    pspcod,pspxc,lmax,lloc,mmax,r2well
  5.99000000  2.90000000  0.00000000    rchrg fchrg qchrg
     2     2     0     0     0    nproj
     1     1           extension_switch
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   4
     1  0.0000000000000E+00 -9.0761463009153E+00
     2  1.0000000000000E-02 -9.0743368462350E+00
     3  2.0000000000000E-02 -9.0689107664762E+00
     4  3.0000000000000E-02 -9.0598758693583E+00
     5  4.0000000000000E-02 -9.0472449877055E+00
     6  5.0000000000000E-02 -9.0310360452124E+00
     7  6.0000000000000E-02 -9.0112720148380E+00
     8  7.0000000000000E-02 -8.9879808660622E+00
     9  8.0000000000000E-02 -8.9611955015042E+00
    10  9.0000000000000E-02 -8.9309536836102E+00
    11  1.0000000000000E-01 -8.8972979520601E+00
    12  1.1000000000000E-01 -8.8602755326724E+00
    13  1.2000000000000E-01 -8.8199382385539E+00
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   428  4.2700000000000E+00  6.9530220807972E-03  6.9531040969343E-03 -4.6870949741085E-14
   429  4.2800000000000E+00  6.8428206521617E-03  6.8429016833283E-03 -5.8484940782054E-14
   430  4.2900000000000E+00  6.7344428211074E-03  6.7345228777803E-03 -4.7498488969143E-15
   431  4.3000000000000E+00  6.6278572117410E-03  6.6279363043160E-03  1.3957488219135E-14
   432  4.3100000000000E+00  6.5230330045039E-03  6.5231111432957E-03  9.5681110767652E-15
   433  4.3200000000000E+00  6.4199399261649E-03  6.4200171214073E-03 -8.1512883639855E-16
   434  4.3300000000000E+00  6.3185482399909E-03  6.3186245018366E-03 -1.7175858022200E-15
   435  4.3400000000000E+00  6.2188287360926E-03  6.2189040746132E-03 -4.6946486499753E-16
   436  4.3500000000000E+00  6.1207527219402E-03  6.1208271471262E-03  0.0000000000000E+00
   437  4.3600000000000E+00  6.0242920130507E-03  6.0243655348117E-03  0.0000000000000E+00
   438  4.3700000000000E+00  5.9294189238387E-03  5.9294915520034E-03  0.0000000000000E+00
   439  4.3800000000000E+00  5.8361062586321E-03  5.8361780029483E-03  0.0000000000000E+00
   440  4.3900000000000E+00  5.7443273028482E-03  5.7443981729829E-03  0.0000000000000E+00
   441  4.4000000000000E+00  5.6540558143268E-03  5.6541258198664E-03  0.0000000000000E+00
   442  4.4100000000000E+00  5.5652660148193E-03  5.5653351652696E-03  0.0000000000000E+00
   443  4.4200000000000E+00  5.4779325816301E-03  5.4780008864167E-03  0.0000000000000E+00
   444  4.4300000000000E+00  5.3920306394077E-03  5.3920981078755E-03  0.0000000000000E+00
   445  4.4400000000000E+00  5.3075357520835E-03  5.3076023934976E-03  0.0000000000000E+00
   446  4.4500000000000E+00  5.2244239149552E-03  5.2244897385007E-03  0.0000000000000E+00
   447  4.4600000000000E+00  5.1426715469125E-03  5.1427365616945E-03  0.0000000000000E+00
   448  4.4700000000000E+00  5.0622554828030E-03  5.0623196978474E-03  0.0000000000000E+00
   449  4.4800000000000E+00  4.9831529659353E-03  4.9832163901883E-03  0.0000000000000E+00
   450  4.4900000000000E+00  4.9053416407175E-03  4.9054042830461E-03  0.0000000000000E+00
   451  4.5000000000000E+00  4.8287995454281E-03  4.8288614146204E-03  0.0000000000000E+00
   452  4.5100000000000E+00  4.7535051051172E-03  4.7535662098828E-03  0.0000000000000E+00
   453  4.5200000000000E+00  4.6794371246375E-03  4.6794974736073E-03  0.0000000000000E+00
   454  4.5300000000000E+00  4.6065747817984E-03  4.6066343835252E-03  0.0000000000000E+00
   455  4.5400000000000E+00  4.5348976206464E-03  4.5349564836050E-03  0.0000000000000E+00
   456  4.5500000000000E+00  4.4643855448663E-03  4.4644436774540E-03  0.0000000000000E+00
   457  4.5600000000000E+00  4.3950188113010E-03  4.3950762218376E-03  0.0000000000000E+00
   458  4.5700000000000E+00  4.3267780235900E-03  4.3268347203182E-03  0.0000000000000E+00
   459  4.5800000000000E+00  4.2596441259226E-03  4.2597001170083E-03  0.0000000000000E+00
   460  4.5900000000000E+00  4.1935983969035E-03  4.1936536904363E-03  0.0000000000000E+00
   461  4.6000000000000E+00  4.1286224435317E-03  4.1286770475250E-03  0.0000000000000E+00
   462  4.6100000000000E+00  4.0646981952868E-03  4.0647521176782E-03  0.0000000000000E+00
   463  4.6200000000000E+00  4.0018078983232E-03  4.0018611469749E-03  0.0000000000000E+00
   464  4.6300000000000E+00  3.9399341097707E-03  3.9399866924697E-03  0.0000000000000E+00
   465  4.6400000000000E+00  3.8790596921373E-03  3.8791116165960E-03  0.0000000000000E+00
   466  4.6500000000000E+00  3.8191678078143E-03  3.8192190816705E-03  0.0000000000000E+00
   467  4.6600000000000E+00  3.7602419136819E-03  3.7602925444997E-03  0.0000000000000E+00
   468  4.6700000000000E+00  3.7022657558120E-03  3.7023157510815E-03  0.0000000000000E+00
   469  4.6800000000000E+00  3.6452233642678E-03  3.6452727314061E-03  0.0000000000000E+00
   470  4.6900000000000E+00  3.5890990479985E-03  3.5891477943498E-03  0.0000000000000E+00
   471  4.7000000000000E+00  3.5338773898260E-03  3.5339255226619E-03  0.0000000000000E+00
   472  4.7100000000000E+00  3.4795432415238E-03  3.4795907680439E-03  0.0000000000000E+00
   473  4.7200000000000E+00  3.4260817189853E-03  3.4261286463177E-03  0.0000000000000E+00
   474  4.7300000000000E+00  3.3734781974795E-03  3.3735245326808E-03  0.0000000000000E+00
   475  4.7400000000000E+00  3.3217183069945E-03  3.3217640570507E-03  0.0000000000000E+00
   476  4.7500000000000E+00  3.2707879276648E-03  3.2708330994913E-03  0.0000000000000E+00
   477  4.7600000000000E+00  3.2206731852817E-03  3.2207177857240E-03  0.0000000000000E+00
   478  4.7700000000000E+00  3.1713604468874E-03  3.1714044827214E-03  0.0000000000000E+00
   479  4.7800000000000E+00  3.1228363164474E-03  3.1228797943800E-03  0.0000000000000E+00
   480  4.7900000000000E+00  3.0750876306024E-03  3.0751305572718E-03  0.0000000000000E+00
   481  4.8000000000000E+00  3.0281014544995E-03  3.0281438364756E-03  0.0000000000000E+00
   482  4.8100000000000E+00  2.9818650776961E-03  2.9819069214811E-03  0.0000000000000E+00
   483  4.8200000000000E+00  2.9363660101417E-03  2.9364073221703E-03  0.0000000000000E+00
   484  4.8300000000000E+00  2.8915919782315E-03  2.8916327648717E-03  0.0000000000000E+00
   485  4.8400000000000E+00  2.8475309209319E-03  2.8475711884852E-03  0.0000000000000E+00
   486  4.8500000000000E+00  2.8041709859776E-03  2.8042107406795E-03  0.0000000000000E+00
   487  4.8600000000000E+00  2.7615005261374E-03  2.7615397741580E-03  0.0000000000000E+00
   488  4.8700000000000E+00  2.7195080955484E-03  2.7195468429927E-03  0.0000000000000E+00
   489  4.8800000000000E+00  2.6781824461173E-03  2.6782206990257E-03  0.0000000000000E+00
   490  4.8900000000000E+00  2.6375125239871E-03  2.6375502883359E-03  0.0000000000000E+00
   491  4.9000000000000E+00  2.5974874660682E-03  2.5975247477701E-03  0.0000000000000E+00
   492  4.9100000000000E+00  2.5580965966333E-03  2.5581334015379E-03  0.0000000000000E+00
   493  4.9200000000000E+00  2.5193294239745E-03  2.5193657578686E-03  0.0000000000000E+00
   494  4.9300000000000E+00  2.4811756371201E-03  2.4812115057284E-03  0.0000000000000E+00
   495  4.9400000000000E+00  2.4436251026136E-03  2.4436605115989E-03  0.0000000000000E+00
   496  4.9500000000000E+00  2.4066678613494E-03  2.4067028163134E-03  0.0000000000000E+00
   497  4.9600000000000E+00  2.3702941254670E-03  2.3703286319505E-03  0.0000000000000E+00
   498  4.9700000000000E+00  2.3344942753025E-03  2.3345283387861E-03  0.0000000000000E+00
   499  4.9800000000000E+00  2.2992588563948E-03  2.2992924822992E-03  0.0000000000000E+00
   500  4.9900000000000E+00  2.2645785765467E-03  2.2646117702333E-03  0.0000000000000E+00
   501  5.0000000000000E+00  2.2304443029399E-03  2.2304770697112E-03  0.0000000000000E+00
   502  5.0100000000000E+00  2.1968470593024E-03  2.1968794044026E-03  0.0000000000000E+00
   503  5.0200000000000E+00  2.1637780231270E-03  2.1638099517423E-03  0.0000000000000E+00
   504  5.0300000000000E+00  2.1312285229419E-03  2.1312600402011E-03  0.0000000000000E+00
   505  5.0400000000000E+00  2.0991900356297E-03  2.0992211466048E-03  0.0000000000000E+00
   506  5.0500000000000E+00  2.0676541837957E-03  2.0676848935021E-03  0.0000000000000E+00
   507  5.0600000000000E+00  2.0366127331845E-03  2.0366430465818E-03  0.0000000000000E+00
   508  5.0700000000000E+00  2.0060575901436E-03  2.0060875121355E-03  0.0000000000000E+00
   509  5.0800000000000E+00  1.9759807991319E-03  1.9760103345676E-03  0.0000000000000E+00
   510  5.0900000000000E+00  1.9463745402762E-03  1.9464036939501E-03  0.0000000000000E+00
   511  5.1000000000000E+00  1.9172311269697E-03  1.9172599036221E-03  0.0000000000000E+00
   512  5.1100000000000E+00  1.8885430035151E-03  1.8885714078328E-03  0.0000000000000E+00
   513  5.1200000000000E+00  1.8603027428110E-03  1.8603307794277E-03  0.0000000000000E+00
   514  5.1300000000000E+00  1.8325030440803E-03  1.8325307175771E-03  0.0000000000000E+00
   515  5.1400000000000E+00  1.8051367306387E-03  1.8051640455444E-03  0.0000000000000E+00
   516  5.1500000000000E+00  1.7781967477057E-03  1.7782237084976E-03  0.0000000000000E+00
   517  5.1600000000000E+00  1.7516761602541E-03  1.7517027713582E-03  0.0000000000000E+00
   518  5.1700000000000E+00  1.7255681508987E-03  1.7255944166903E-03  0.0000000000000E+00
   519  5.1800000000000E+00  1.6998660178235E-03  1.6998919426276E-03  0.0000000000000E+00
   520  5.1900000000000E+00  1.6745631727474E-03  1.6745887608391E-03  0.0000000000000E+00
   521  5.2000000000000E+00  1.6496531389248E-03  1.6496783945301E-03  0.0000000000000E+00
   522  5.2100000000000E+00  1.6251295491846E-03  1.6251544764803E-03  0.0000000000000E+00
   523  5.2200000000000E+00  1.6009861440037E-03  1.6010107471185E-03  0.0000000000000E+00
   524  5.2300000000000E+00  1.5772167696154E-03  1.5772410526299E-03  0.0000000000000E+00
   525  5.2400000000000E+00  1.5538153761525E-03  1.5538393430999E-03  0.0000000000000E+00
   526  5.2500000000000E+00  1.5307760158242E-03  1.5307996706904E-03  0.0000000000000E+00
   527  5.2600000000000E+00  1.5080928411250E-03  1.5081161878497E-03  0.0000000000000E+00
   528  5.2700000000000E+00  1.4857601030773E-03  1.4857831455538E-03  0.0000000000000E+00
   529  5.2800000000000E+00  1.4637721495052E-03  1.4637948915812E-03  0.0000000000000E+00
   530  5.2900000000000E+00  1.4421234233395E-03  1.4421458688174E-03  0.0000000000000E+00
   531  5.3000000000000E+00  1.4208084609532E-03  1.4208306135908E-03  0.0000000000000E+00
   532  5.3100000000000E+00  1.3998218905282E-03  1.3998437540387E-03  0.0000000000000E+00
   533  5.3200000000000E+00  1.3791584304498E-03  1.3791800085026E-03  0.0000000000000E+00
   534  5.3300000000000E+00  1.3588128877312E-03  1.3588341839524E-03  0.0000000000000E+00
   535  5.3400000000000E+00  1.3387801564671E-03  1.3388011744395E-03  0.0000000000000E+00
   536  5.3500000000000E+00  1.3190552163137E-03  1.3190759595778E-03  0.0000000000000E+00
   537  5.3600000000000E+00  1.2996331309971E-03  1.2996536030509E-03  0.0000000000000E+00
   538  5.3700000000000E+00  1.2805090468485E-03  1.2805292511485E-03  0.0000000000000E+00
   539  5.3800000000000E+00  1.2616781913657E-03  1.2616981313272E-03  0.0000000000000E+00
   540  5.3900000000000E+00  1.2431358718004E-03  1.2431555507975E-03  0.0000000000000E+00
   541  5.4000000000000E+00  1.2248774737710E-03  1.2248968951375E-03  0.0000000000000E+00
   542  5.4100000000000E+00  1.2068984599010E-03  1.2069176269307E-03  0.0000000000000E+00
   543  5.4200000000000E+00  1.1891943684806E-03  1.1892132844276E-03  0.0000000000000E+00
   544  5.4300000000000E+00  1.1717608121533E-03  1.1717794802326E-03  0.0000000000000E+00
   545  5.4400000000000E+00  1.1545934766268E-03  1.1546119000143E-03  0.0000000000000E+00
   546  5.4500000000000E+00  1.1376881194048E-03  1.1377063012384E-03  0.0000000000000E+00
   547  5.4600000000000E+00  1.1210405685440E-03  1.1210585119233E-03  0.0000000000000E+00
   548  5.4700000000000E+00  1.1046467214320E-03  1.1046644294192E-03  0.0000000000000E+00
   549  5.4800000000000E+00  1.0885025435878E-03  1.0885200192079E-03  0.0000000000000E+00
   550  5.4900000000000E+00  1.0726040674832E-03  1.0726213137242E-03  0.0000000000000E+00
   551  5.5000000000000E+00  1.0569473913857E-03  1.0569644111994E-03  0.0000000000000E+00
   552  5.5100000000000E+00  1.0415286782225E-03  1.0415454745247E-03  0.0000000000000E+00
   553  5.5200000000000E+00  1.0263441544639E-03  1.0263607301347E-03  0.0000000000000E+00
   554  5.5300000000000E+00  1.0113901090276E-03  1.0114064669118E-03  0.0000000000000E+00
   555  5.5400000000000E+00  9.9666289220219E-04  9.9667903510983E-04  0.0000000000000E+00
   556  5.5500000000000E+00  9.8215891458968E-04  9.8217484529631E-04  0.0000000000000E+00
   557  5.5600000000000E+00  9.6787464606717E-04  9.6789036731424E-04  0.0000000000000E+00
   558  5.5700000000000E+00  9.5380661476763E-04  9.5382212926284E-04  0.0000000000000E+00
   559  5.5800000000000E+00  9.3995140607765E-04  9.3996671649537E-04  0.0000000000000E+00
   560  5.5900000000000E+00  9.2630566165379E-04  9.2632077063538E-04  0.0000000000000E+00
   561  5.6000000000000E+00  9.1286607845687E-04  9.1288098861106E-04  0.0000000000000E+00
   562  5.6100000000000E+00  8.9962940780265E-04  8.9964412170593E-04  0.0000000000000E+00
   563  5.6200000000000E+00  8.8659245442969E-04  8.8660697462663E-04  0.0000000000000E+00
   564  5.6300000000000E+00  8.7375207558406E-04  8.7376640458767E-04  0.0000000000000E+00
   565  5.6400000000000E+00  8.6110518012032E-04  8.6111932041243E-04  0.0000000000000E+00
   566  5.6500000000000E+00  8.4864872761801E-04  8.4866268164958E-04  0.0000000000000E+00
   567  5.6600000000000E+00  8.3637972751405E-04  8.3639349770556E-04  0.0000000000000E+00
   568  5.6700000000000E+00  8.2429523825131E-04  8.2430882699306E-04  0.0000000000000E+00
   569  5.6800000000000E+00  8.1239236644103E-04  8.1240577609352E-04  0.0000000000000E+00
   570  5.6900000000000E+00  8.0066826604073E-04  8.0068149893495E-04  0.0000000000000E+00
   571  5.7000000000000E+00  7.8912013754701E-04  7.8913319598484E-04  0.0000000000000E+00
   572  5.7100000000000E+00  7.7774522720220E-04  7.7775811345669E-04  0.0000000000000E+00
   573  5.7200000000000E+00  7.6654082621499E-04  7.6655354253069E-04  0.0000000000000E+00
   574  5.7300000000000E+00  7.5550426999504E-04  7.5551681858837E-04  0.0000000000000E+00
   575  5.7400000000000E+00  7.4463293740159E-04  7.4464532046111E-04  0.0000000000000E+00
   576  5.7500000000000E+00  7.3392425000437E-04  7.3393646969111E-04  0.0000000000000E+00
   577  5.7600000000000E+00  7.2337567135808E-04  7.2338772980590E-04  0.0000000000000E+00
   578  5.7700000000000E+00  7.1298470629016E-04  7.1299660560602E-04  0.0000000000000E+00
   579  5.7800000000000E+00  7.0274890020033E-04  7.0276064246460E-04  0.0000000000000E+00
   580  5.7900000000000E+00  6.9266583837268E-04  6.9267742563949E-04  0.0000000000000E+00
   581  5.8000000000000E+00  6.8273314530020E-04  6.8274457959769E-04  0.0000000000000E+00
   582  5.8100000000000E+00  6.7294848402119E-04  6.7295976735186E-04  0.0000000000000E+00
   583  5.8200000000000E+00  6.6330955546684E-04  6.6332068980782E-04  0.0000000000000E+00
   584  5.8300000000000E+00  6.5381409782059E-04  6.5382508512396E-04  0.0000000000000E+00
   585  5.8400000000000E+00  6.4445988588928E-04  6.4447072808232E-04  0.0000000000000E+00
   586  5.8500000000000E+00  6.3524473048442E-04  6.3525542946996E-04  0.0000000000000E+00
   587  5.8600000000000E+00  6.2616647781477E-04  6.2617703547144E-04  0.0000000000000E+00
   588  5.8700000000000E+00  6.1722300888969E-04  6.1723342707221E-04  0.0000000000000E+00
   589  5.8800000000000E+00  6.0841223893301E-04  6.0842251947249E-04  0.0000000000000E+00
   590  5.8900000000000E+00  5.9973211680667E-04  5.9974226151086E-04  0.0000000000000E+00
   591  5.9000000000000E+00  5.9118062444474E-04  5.9119063509833E-04  0.0000000000000E+00
   592  5.9100000000000E+00  5.8275577629786E-04  5.8276565466275E-04  0.0000000000000E+00
   593  5.9200000000000E+00  5.7445561878650E-04  5.7446536660207E-04  0.0000000000000E+00
   594  5.9300000000000E+00  5.6627822976424E-04  5.6628784874762E-04  0.0000000000000E+00
   595  5.9400000000000E+00  5.5822171799044E-04  5.5823120983678E-04  0.0000000000000E+00
   596  5.9500000000000E+00  5.5028422261232E-04  5.5029358899502E-04  0.0000000000000E+00
   597  5.9600000000000E+00  5.4246391265542E-04  5.4247315522645E-04  0.0000000000000E+00
   598  5.9700000000000E+00  5.3475898652340E-04  5.3476810691351E-04  0.0000000000000E+00
   599  5.9800000000000E+00  5.2716767150681E-04  5.2717667132580E-04  0.0000000000000E+00
   600  5.9900000000000E+00  5.1968822329990E-04  5.1969710413689E-04  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
  B  5.00    1    2       4      psp8
#
#   n    l    f
    1    0    2.00
    2    0    2.00
    2    1    1.00
#
# PSEUDOPOTENTIAL AND OPTIMIZATION
# lmax
    1
#
#   l,   rc,      ep,       ncon, nbas, qcut
    0   1.70000  -0.34703    4    8  10.44092
    1   1.45138  -0.13255    4    7   8.69778
#
# LOCAL POTENTIAL
# lloc, lpopt,  rc(5),   dvloc0
    4    5   0.89907      0.00000
#
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
# l, nproj, debl
    0    2   8.50000
    1    2   1.50000
#
# MODEL CORE CHARGE
# icmod, fcfact, rcfact
    3   2.90000   1.45000
#
# 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):  22 Ha                                                            #
# Ecut (1e-4 Ha/atom accuracy):  29 Ha                                                            #
# Mesh size (1e-3 Ha/atom accuracy, 12th order FD):  0.33 Bohr                                    #
# Mesh size (1e-4 Ha/atom accuracy, 12th order FD):  0.28 Bohr                                    #
# These are estimates. Actual spacing should always be determined by refining the mesh            #
# (or equivalently increasing Ecut) until desired error is achieved.                              #
# *********************************************************************************************** #
</INFO>