56_Ba_10_2.8_2.8_pbe_n_v1.0.psp8

Ba    ONCVPSP-4.0.1  r_core=   2.80614   2.80614   2.80614   2.80614
     56.0000     10.0000      220727    zatom,zion,pspd
     8      11   3     4   600     0    pspcod,pspxc,lmax,lloc,mmax,r2well
  5.99000000  5.00000000  0.00000000    rchrg fchrg qchrg
     2     2     2     2     0    nproj
     1     1           extension_switch
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   460  4.5900000000000E+00  2.6337727764013E-02  2.6338359831532E-02  1.3352761591656E-08
   461  4.6000000000000E+00  2.6139798019788E-02  2.6140421345616E-02  1.2635625688565E-08
   462  4.6100000000000E+00  2.5943222863824E-02  2.5943837587152E-02  1.1957103600473E-08
   463  4.6200000000000E+00  2.5747986670161E-02  2.5748592927423E-02  1.1315110313535E-08
   464  4.6300000000000E+00  2.5554074277899E-02  2.5554672202837E-02  1.0707673766435E-08
   465  4.6400000000000E+00  2.5361470975743E-02  2.5362060699472E-02  1.0132928679005E-08
   466  4.6500000000000E+00  2.5170162487041E-02  2.5170744138113E-02  9.5891107562997E-09
   467  4.6600000000000E+00  2.4980134955268E-02  2.4980708659732E-02  9.0745512232741E-09
   468  4.6700000000000E+00  2.4791374929939E-02  2.4791940811399E-02  8.5876716094338E-09
   469  4.6800000000000E+00  2.4603869352952E-02  2.4604427532628E-02  8.1269788594689E-09
   470  4.6900000000000E+00  2.4417605545358E-02  2.4418156142140E-02  7.6910607019672E-09
   471  4.7000000000000E+00  2.4232571194508E-02  2.4233114325010E-02  7.2785812458185E-09
   472  4.7100000000000E+00  2.4048754341609E-02  2.4049290120226E-02  6.8882768531458E-09
   473  4.7200000000000E+00  2.3866143369658E-02  2.3866671908615E-02  6.5189522142249E-09
   474  4.7300000000000E+00  2.3684726991727E-02  2.3685248401131E-02  6.1694766296118E-09
   475  4.7400000000000E+00  2.3504494239633E-02  2.3505008627522E-02  5.8387805255971E-09
   476  4.7500000000000E+00  2.3325434452927E-02  2.3325941925319E-02  5.5258521273351E-09
   477  4.7600000000000E+00  2.3147537268235E-02  2.3148037929173E-02  5.2297343199097E-09
   478  4.7700000000000E+00  2.2970792608933E-02  2.2971286560530E-02  4.9495217054594E-09
   479  4.7800000000000E+00  2.2795190675116E-02  2.2795678017605E-02  4.6843577828141E-09
   480  4.7900000000000E+00  2.2620721933898E-02  2.2621202765669E-02  4.4334322997764E-09
   481  4.8000000000000E+00  2.2447377110005E-02  2.2447851527649E-02  4.1959787617787E-09
   482  4.8100000000000E+00  2.2275147176650E-02  2.2275615275002E-02  3.9712720461629E-09
   483  4.8200000000000E+00  2.2104023346700E-02  2.2104485218876E-02  3.7586261665972E-09
   484  4.8300000000000E+00  2.1933997064118E-02  2.1934452801556E-02  3.5573921625597E-09
   485  4.8400000000000E+00  2.1765059995658E-02  2.1765509688157E-02  3.3669560828873E-09
   486  4.8500000000000E+00  2.1597204022836E-02  2.1597647758588E-02  3.1867370969912E-09
   487  4.8600000000000E+00  2.1430421234136E-02  2.1430859099769E-02  3.0161857069871E-09
   488  4.8700000000000E+00  2.1264703917470E-02  2.1265135998077E-02  2.8547820432496E-09
   489  4.8800000000000E+00  2.1100044552866E-02  2.1100470932043E-02  2.7020342682910E-09
   490  4.8900000000000E+00  2.0936435805396E-02  2.0936856565274E-02  2.5574770622065E-09
   491  4.9000000000000E+00  2.0773870518310E-02  2.0774285739586E-02  2.4206701817947E-09
   492  4.9100000000000E+00  2.0612341706403E-02  2.0612751468374E-02  2.2911971114588E-09
   493  4.9200000000000E+00  2.0451842549581E-02  2.0452246930175E-02  2.1686637802487E-09
   494  4.9300000000000E+00  2.0292366386635E-02  2.0292765462438E-02  2.0526973436030E-09
   495  4.9400000000000E+00  2.0133906709208E-02  2.0134300555496E-02  1.9429450427885E-09
   496  4.9500000000000E+00  1.9976457155960E-02  1.9976845846728E-02  1.8390731182318E-09
   497  4.9600000000000E+00  1.9820011506911E-02  1.9820395114897E-02  1.7407657792868E-09
   498  4.9700000000000E+00  1.9664563677974E-02  1.9664942274689E-02  1.6477242397637E-09
   499  4.9800000000000E+00  1.9510107715653E-02  1.9510481371410E-02  1.5596657976421E-09
   500  4.9900000000000E+00  1.9356637791920E-02  1.9357006575853E-02  1.4763229636514E-09
   501  5.0000000000000E+00  1.9204148199249E-02  1.9204512179343E-02  1.3974426455156E-09
   502  5.0100000000000E+00  1.9052633345818E-02  1.9052992588933E-02  1.3227853687103E-09
   503  5.0200000000000E+00  1.8902087750859E-02  1.8902442322751E-02  1.2521245391890E-09
   504  5.0300000000000E+00  1.8752506040163E-02  1.8752856005511E-02  1.1852457532494E-09
   505  5.0400000000000E+00  1.8603882941734E-02  1.8604228364161E-02  1.1219461378598E-09
   506  5.0500000000000E+00  1.8456213281576E-02  1.8456554223669E-02  1.0620337267083E-09
   507  5.0600000000000E+00  1.8309491979625E-02  1.8309828502960E-02  1.0053268762004E-09
   508  5.0700000000000E+00  1.8163714045821E-02  1.8164046210981E-02  9.5165370715098E-10
   509  5.0800000000000E+00  1.8018874576287E-02  1.8019202442886E-02  9.0085157658043E-10
   510  5.0900000000000E+00  1.7874968749664E-02  1.7875292376364E-02  8.5276658339039E-10
   511  5.1000000000000E+00  1.7731991823549E-02  1.7732311268078E-02  8.0725309598739E-10
   512  5.1100000000000E+00  1.7589939131049E-02  1.7590254450224E-02  7.6417330499208E-10
   513  5.1200000000000E+00  1.7448806077469E-02  1.7449117327213E-02  7.2339680469922E-10
   514  5.1300000000000E+00  1.7308588137097E-02  1.7308895372454E-02  6.8480019354778E-10
   515  5.1400000000000E+00  1.7169280850094E-02  1.7169584125254E-02  6.4826669522234E-10
   516  5.1500000000000E+00  1.7030879819510E-02  1.7031179187816E-02  6.1368580416363E-10
   517  5.1600000000000E+00  1.6893380708380E-02  1.6893676222353E-02  5.8095294778811E-10
   518  5.1700000000000E+00  1.6756779236930E-02  1.6757070948282E-02  5.4996916541326E-10
   519  5.1800000000000E+00  1.6621071179881E-02  1.6621359139531E-02  5.2064080790916E-10
   520  5.1900000000000E+00  1.6486252363844E-02  1.6486536621933E-02  4.9287925225312E-10
   521  5.2000000000000E+00  1.6352318664803E-02  1.6352599270711E-02  4.6660062935960E-10
   522  5.2100000000000E+00  1.6219266005694E-02  1.6219543008053E-02  4.4172556950360E-10
   523  5.2200000000000E+00  1.6087090354061E-02  1.6087363800771E-02  4.1817896122051E-10
   524  5.2300000000000E+00  1.5955787719804E-02  1.5956057658044E-02  3.9588972051307E-10
   525  5.2400000000000E+00  1.5825354153000E-02  1.5825620629245E-02  3.7479057497971E-10
   526  5.2500000000000E+00  1.5695785741809E-02  1.5696048801843E-02  3.5481786027464E-10
   527  5.2600000000000E+00  1.5567078610454E-02  1.5567338299381E-02  3.3591132433973E-10
   528  5.2700000000000E+00  1.5439228917273E-02  1.5439485279531E-02  3.1801394427176E-10
   529  5.2800000000000E+00  1.5312232852849E-02  1.5312485932222E-02  3.0107175457744E-10
   530  5.2900000000000E+00  1.5186086638200E-02  1.5186336477833E-02  2.8503368104339E-10
   531  5.3000000000000E+00  1.5060786523050E-02  1.5061033165455E-02  2.6985138544185E-10
   532  5.3100000000000E+00  1.4936328784156E-02  1.4936572271229E-02  2.5547912040973E-10
   533  5.3200000000000E+00  1.4812709723704E-02  1.4812950096732E-02  2.4187358864864E-10
   534  5.3300000000000E+00  1.4689925667762E-02  1.4690162967439E-02  2.2899381135752E-10
   535  5.3400000000000E+00  1.4567972964805E-02  1.4568207231239E-02  2.1680100505179E-10
   536  5.3500000000000E+00  1.4446847984286E-02  1.4447079257009E-02  2.0525846283225E-10
   537  5.3600000000000E+00  1.4326547115271E-02  1.4326775433253E-02  1.9433144261557E-10
   538  5.3700000000000E+00  1.4207066765130E-02  1.4207292166785E-02  1.8398706255329E-10
   539  5.3800000000000E+00  1.4088403358280E-02  1.4088625881479E-02  1.7419420100835E-10
   540  5.3900000000000E+00  1.3970553334981E-02  1.3970773017058E-02  1.6492340156016E-10
   541  5.4000000000000E+00  1.3853513150184E-02  1.3853730027949E-02  1.5614678415135E-10
   542  5.4100000000000E+00  1.3737279272426E-02  1.3737493382172E-02  1.4783796090208E-10
   543  5.4200000000000E+00  1.3621848182778E-02  1.3622059560291E-02  1.3997195534350E-10
   544  5.4300000000000E+00  1.3507216373834E-02  1.3507425054401E-02  1.3252512687510E-10
   545  5.4400000000000E+00  1.3393380348753E-02  1.3393586367171E-02  1.2547509996216E-10
   546  5.4500000000000E+00  1.3280336620337E-02  1.3280540010919E-02  1.1880069542285E-10
   547  5.4600000000000E+00  1.3168081710157E-02  1.3168282506744E-02  1.1248186632028E-10
   548  5.4700000000000E+00  1.3056612147719E-02  1.3056810383686E-02  1.0649963812924E-10
   549  5.4800000000000E+00  1.2945924469676E-02  1.2946120177939E-02  1.0083605055488E-10
   550  5.4900000000000E+00  1.2836015219066E-02  1.2836208432091E-02  9.5474103142874E-11
   551  5.5000000000000E+00  1.2726880944608E-02  1.2727071694418E-02  9.0397704354572E-11
   552  5.5100000000000E+00  1.2618518200016E-02  1.2618706518196E-02  8.5591622705212E-11
   553  5.5200000000000E+00  1.2510923543360E-02  1.2511109461070E-02  8.1041440428395E-11
   554  5.5300000000000E+00  1.2404093536462E-02  1.2404277084436E-02  7.6733510119283E-11
   555  5.5400000000000E+00  1.2298024744321E-02  1.2298205952882E-02  7.2654913754826E-11
   556  5.5500000000000E+00  1.2192713734578E-02  1.2192892633637E-02  6.8793423208005E-11
   557  5.5600000000000E+00  1.2088157077001E-02  1.2088333696070E-02  6.5137463302164E-11
   558  5.5700000000000E+00  1.1984351343021E-02  1.1984525711215E-02  6.1676077468060E-11
   559  5.5800000000000E+00  1.1881293105278E-02  1.1881465251322E-02  5.8398894050367E-11
   560  5.5900000000000E+00  1.1778978937207E-02  1.1779148889444E-02  5.5296095053948E-11
   561  5.6000000000000E+00  1.1677405412652E-02  1.1677573199047E-02  5.2358386868520E-11
   562  5.6100000000000E+00  1.1576569105507E-02  1.1576734753655E-02  4.9576972024506E-11
   563  5.6200000000000E+00  1.1476466589380E-02  1.1476630126509E-02  4.6943522523395E-11
   564  5.6300000000000E+00  1.1377094437291E-02  1.1377255890269E-02  4.4450154864962E-11
   565  5.6400000000000E+00  1.1278449221384E-02  1.1278608616725E-02  4.2089406439843E-11
   566  5.6500000000000E+00  1.1180527512675E-02  1.1180684876544E-02  3.9854212748744E-11
   567  5.6600000000000E+00  1.1083325880817E-02  1.1083481239034E-02  3.7737886098598E-11
   568  5.6700000000000E+00  1.0986840893888E-02  1.0986994271935E-02  3.5734095848769E-11
   569  5.6800000000000E+00  1.0891069118204E-02  1.0891220541229E-02  3.3836848962271E-11
   570  5.6900000000000E+00  1.0796007118151E-02  1.0796156610973E-02  3.2040471985866E-11
   571  5.7000000000000E+00  1.0701651456038E-02  1.0701799043154E-02  3.0339594149767E-11
   572  5.7100000000000E+00  1.0607998691973E-02  1.0608144397558E-02  2.8729131147364E-11
   573  5.7200000000000E+00  1.0515045383754E-02  1.0515189231671E-02  2.7204269712452E-11
   574  5.7300000000000E+00  1.0422788086780E-02  1.0422930100581E-02  2.5760453168981E-11
   575  5.7400000000000E+00  1.0331223353983E-02  1.0331363556915E-02  2.4393367930040E-11
   576  5.7500000000000E+00  1.0240347735776E-02  1.0240486150784E-02  2.3098930279106E-11
   577  5.7600000000000E+00  1.0150157780011E-02  1.0150294429745E-02  2.1873274104811E-11
   578  5.7700000000000E+00  1.0060650031966E-02  1.0060784938782E-02  2.0712739461185E-11
   579  5.7800000000000E+00  9.9718210343360E-03  9.9719542203040E-03  1.9613861443117E-11
   580  5.7900000000000E+00  9.8836673272471E-03  9.8837988141511E-03  1.8573359730901E-11
   581  5.8000000000000E+00  9.7961854482784E-03  9.7963152576227E-03  1.7588128781769E-11
   582  5.8100000000000E+00  9.7093719325032E-03  9.7095000855162E-03  1.6655228601626E-11
   583  5.8200000000000E+00  9.6232233125402E-03  9.6233498301779E-03  1.5771875765141E-11
   584  5.8300000000000E+00  9.5377361186178E-03  9.5378610215676E-03  1.4935435059861E-11
   585  5.8400000000000E+00  9.4529068786529E-03  9.4530301873377E-03  1.4143411727901E-11
   586  5.8500000000000E+00  9.3687321183388E-03  9.3688538529201E-03  1.3393443857075E-11
   587  5.8600000000000E+00  9.2852083612449E-03  9.2853285416268E-03  1.2683295279304E-11
   588  5.8700000000000E+00  9.2023321289279E-03  9.2024507747605E-03  1.2010848899476E-11
   589  5.8800000000000E+00  9.1200999410532E-03  9.1202170717364E-03  1.1374100407222E-11
   590  5.8900000000000E+00  9.0385083155251E-03  9.0386239502113E-03  1.0771152162011E-11
   591  5.9000000000000E+00  8.9575537686260E-03  8.9576679262241E-03  1.0200207503250E-11
   592  5.9100000000000E+00  8.8772328151670E-03  8.8773455143455E-03  9.6595654750563E-12
   593  5.9200000000000E+00  8.7975419686437E-03  8.7976532278340E-03  9.1476156408374E-12
   594  5.9300000000000E+00  8.7184777414014E-03  8.7185875788008E-03  8.6628332474784E-12
   595  5.9400000000000E+00  8.6400366448077E-03  8.6401450783826E-03  8.2037746769144E-12
   596  5.9500000000000E+00  8.5622151894332E-03  8.5623222369225E-03  7.7690731793618E-12
   597  5.9600000000000E+00  8.4850098852365E-03  8.4851155641542E-03  7.3574346963232E-12
   598  5.9700000000000E+00  8.4084172417576E-03  8.4085215693959E-03  6.9676339892101E-12
   599  5.9800000000000E+00  8.3324337683149E-03  8.3325367617474E-03  6.5985110407114E-12
   600  5.9900000000000E+00  8.2570559742107E-03  8.2571576502951E-03  6.2489675376791E-12
<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
  Ba 56.00    9    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    6.00
    6    0    2.00
#
# PSEUDOPOTENTIAL AND OPTIMIZATION
# lmax
    3
#
#   l,   rc,      ep,       ncon, nbas, qcut
    0   2.80000  -1.23752    4    7   5.33639
    1   2.80000  -0.68855    4    8   4.28476
    2   2.80000   0.10000    4    8   5.90000
    3   2.80000   0.10000    4    8   5.90000
#
# LOCAL POTENTIAL
# lloc, lpopt,  rc(5),   dvloc0
    4    5   2.00000      0.00000
#
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
# l, nproj, debl
    0    2   1.11882
    1    2   2.50000
    2    2   3.00000
    3    2   1.50000
#
# 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
    6.0000    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):   8 Ha                                                            #
# Ecut (1e-4 Ha/atom accuracy):  11 Ha                                                            #
# Mesh size (1e-3 Ha/atom accuracy, 12th order FD):  0.54 Bohr                                    #
# Mesh size (1e-4 Ha/atom accuracy, 12th order FD):  0.46 Bohr                                    #
# These are estimates. Actual spacing should always be determined by refining the mesh            #
# (or equivalently increasing Ecut) until desired error is achieved.                              #
# *********************************************************************************************** #
</INFO>