54_Xe_8_2.5_2.5_pbe_n_v1.0.psp8

Xe    ONCVPSP-4.0.1  r_core=   2.50584   2.50584   2.50584
     54.0000      8.0000      220726    zatom,zion,pspd
     8      11   2     4   600     0    pspcod,pspxc,lmax,lloc,mmax,r2well
  5.99000000  8.00000000  0.00000000    rchrg fchrg qchrg
     2     2     2     0     0    nproj
     1     1           extension_switch
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   457  4.5600000000000E+00  9.4890889425070E-03  9.4897690036550E-03  3.3608495053940E-07
   458  4.5700000000000E+00  9.3114339458926E-03  9.3121016258889E-03  3.2084468604126E-07
   459  4.5800000000000E+00  9.1371515789035E-03  9.1378071083683E-03  3.0629869697708E-07
   460  4.5900000000000E+00  8.9661766954375E-03  8.9668203005670E-03  2.9241519691503E-07
   461  4.6000000000000E+00  8.7984454303217E-03  8.7990773329759E-03  2.7916386261152E-07
   462  4.6100000000000E+00  8.6338951738771E-03  8.6345155916660E-03  2.6651576628177E-07
   463  4.6200000000000E+00  8.4724645469791E-03  8.4730736933467E-03  2.5444331087788E-07
   464  4.6300000000000E+00  8.3140933766126E-03  8.3146914609200E-03  2.4292016869431E-07
   465  4.6400000000000E+00  8.1587226719018E-03  8.1593098995076E-03  2.3192122255919E-07
   466  4.6500000000000E+00  8.0062946006114E-03  8.0068711729512E-03  2.2142250979019E-07
   467  4.6600000000000E+00  7.8567524661161E-03  7.8573185807798E-03  2.1140116902014E-07
   468  4.6700000000000E+00  7.7100406848148E-03  7.7105965356230E-03  2.0183538912059E-07
   469  4.6800000000000E+00  7.5661047639962E-03  7.5666505410743E-03  1.9270436071393E-07
   470  4.6900000000000E+00  7.4248912801423E-03  7.4254271699935E-03  1.8398823001685E-07
   471  4.7000000000000E+00  7.2863478576548E-03  7.2868740432317E-03  1.7566805456608E-07
   472  4.7100000000000E+00  7.1504231480078E-03  7.1509398087821E-03  1.6772576122482E-07
   473  4.7200000000000E+00  7.0170668093127E-03  7.0175741213440E-03  1.6014410610417E-07
   474  4.7300000000000E+00  6.8862294862836E-03  6.8867276222863E-03  1.5290663619788E-07
   475  4.7400000000000E+00  6.7578627906069E-03  6.7583519200160E-03  1.4599765300003E-07
   476  4.7500000000000E+00  6.6319192816965E-03  6.6323995707322E-03  1.3940217769937E-07
   477  4.7600000000000E+00  6.5083524478299E-03  6.5088240595606E-03  1.3310591793331E-07
   478  4.7700000000000E+00  6.3871166876665E-03  6.3875797820704E-03  1.2709523626037E-07
   479  4.7800000000000E+00  6.2681672921265E-03  6.2686220261526E-03  1.2135711993036E-07
   480  4.7900000000000E+00  6.1514604266324E-03  6.1519069542594E-03  1.1587915207232E-07
   481  4.8000000000000E+00  6.0369531137103E-03  6.0373915860050E-03  1.1064948436787E-07
   482  4.8100000000000E+00  5.9246032159303E-03  5.9250337811045E-03  1.0565681079377E-07
   483  4.8200000000000E+00  5.8143694191906E-03  5.8147922226567E-03  1.0089034265122E-07
   484  4.8300000000000E+00  5.7062112163404E-03  5.7066264007664E-03  9.6339784871703E-08
   485  4.8400000000000E+00  5.6000888911217E-03  5.6004965964842E-03  9.1995313210048E-08
   486  4.8500000000000E+00  5.4959635024365E-03  5.4963638660739E-03  8.7847552611682E-08
   487  4.8600000000000E+00  5.3937968689332E-03  5.3941900255964E-03  8.3887556636693E-08
   488  4.8700000000000E+00  5.2935515538924E-03  5.2939376357956E-03  8.0106787677432E-08
   489  4.8800000000000E+00  5.1951908504222E-03  5.1955699872919E-03  7.6497098199494E-08
   490  4.8900000000000E+00  5.0986787669505E-03  5.0990510860744E-03  7.3050712875035E-08
   491  4.9000000000000E+00  5.0039800130034E-03  5.0043456392769E-03  6.9760211421814E-08
   492  4.9100000000000E+00  4.9110599852723E-03  4.9114190412460E-03  6.6618512333021E-08
   493  4.9200000000000E+00  4.8198847539632E-03  4.8202373598873E-03  6.3618857362371E-08
   494  4.9300000000000E+00  4.7304210494127E-03  4.7307673232822E-03  6.0754796635107E-08
   495  4.9400000000000E+00  4.6426362489796E-03  4.6429763065778E-03  5.8020174533616E-08
   496  4.9500000000000E+00  4.5564983641988E-03  4.5568323191402E-03  5.5409116224588E-08
   497  4.9600000000000E+00  4.4719760281887E-03  4.4723039919608E-03  5.2916014739032E-08
   498  4.9700000000000E+00  4.3890384833178E-03  4.3893605653222E-03  5.0535518725525E-08
   499  4.9800000000000E+00  4.3076555691175E-03  4.3079718767100E-03  4.8262520750861E-08
   500  4.9900000000000E+00  4.2277977104340E-03  4.2281083489646E-03  4.6092146086593E-08
   501  5.0000000000000E+00  4.1494359058249E-03  4.1497409786758E-03  4.4019742080534E-08
   502  5.0100000000000E+00  4.0725417161865E-03  4.0728413248104E-03  4.2040867997910E-08
   503  5.0200000000000E+00  3.9970872536072E-03  3.9973814975643E-03  4.0151285287027E-08
   504  5.0300000000000E+00  3.9230451704503E-03  3.9233341474446E-03  3.8346948353187E-08
   505  5.0400000000000E+00  3.8503886486548E-03  3.8506724545701E-03  3.6623995738121E-08
   506  5.0500000000000E+00  3.7790913892488E-03  3.7793701181831E-03  3.4978741667836E-08
   507  5.0600000000000E+00  3.7091276020780E-03  3.7094013463785E-03  3.3407668042066E-08
   508  5.0700000000000E+00  3.6404719957411E-03  3.6407408460370E-03  3.1907416776453E-08
   509  5.0800000000000E+00  3.5730997677227E-03  3.5733638129586E-03  3.0474782461976E-08
   510  5.0900000000000E+00  3.5069865947314E-03  3.5072459221995E-03  2.9106705408141E-08
   511  5.1000000000000E+00  3.4421086232303E-03  3.4423633186020E-03  2.7800264995452E-08
   512  5.1100000000000E+00  3.3784424601553E-03  3.3786926075118E-03  2.6552673298708E-08
   513  5.1200000000000E+00  3.3159651638240E-03  3.3162108456871E-03  2.5361269043787E-08
   514  5.1300000000000E+00  3.2546542350281E-03  3.2548955323901E-03  2.4223511837997E-08
   515  5.1400000000000E+00  3.1944876083009E-03  3.1947246006533E-03  2.3136976629302E-08
   516  5.1500000000000E+00  3.1354436433644E-03  3.1356764087268E-03  2.2099348455320E-08
   517  5.1600000000000E+00  3.0775011167498E-03  3.0777297316979E-03  2.1108417436497E-08
   518  5.1700000000000E+00  3.0206392135815E-03  3.0208637532745E-03  2.0162073960483E-08
   519  5.1800000000000E+00  2.9648375195300E-03  2.9650580577377E-03  1.9258304118188E-08
   520  5.1900000000000E+00  2.9100760129298E-03  2.9102926220588E-03  1.8395185359773E-08
   521  5.2000000000000E+00  2.8563350570483E-03  2.8565478081682E-03  1.7570882308248E-08
   522  5.2100000000000E+00  2.8035953925158E-03  2.8038043553841E-03  1.6783642791503E-08
   523  5.2200000000000E+00  2.7518381299091E-03  2.7520433729966E-03  1.6031794074136E-08
   524  5.2300000000000E+00  2.7010447424787E-03  2.7012463329935E-03  1.5313739217178E-08
   525  5.2400000000000E+00  2.6511970590248E-03  2.6513950629365E-03  1.4627953627387E-08
   526  5.2500000000000E+00  2.6022772569215E-03  2.6024717389845E-03  1.3972981788882E-08
   527  5.2600000000000E+00  2.5542678552724E-03  2.5544588790489E-03  1.3347434096585E-08
   528  5.2700000000000E+00  2.5071517082085E-03  2.5073393360909E-03  1.2749983858475E-08
   529  5.2800000000000E+00  2.4609119983237E-03  2.4610962915571E-03  1.2179364452797E-08
   530  5.2900000000000E+00  2.4155322302360E-03  2.4157132489394E-03  1.1634366581413E-08
   531  5.3000000000000E+00  2.3709962242802E-03  2.3711740274680E-03  1.1113835661255E-08
   532  5.3100000000000E+00  2.3272881103308E-03  2.3274627559335E-03  1.0616669351391E-08
   533  5.3200000000000E+00  2.2843923217442E-03  2.2845638666290E-03  1.0141815171625E-08
   534  5.3300000000000E+00  2.2422935894229E-03  2.2424620894135E-03  9.6882682318523E-09
   535  5.3400000000000E+00  2.2009769360021E-03  2.2011424458984E-03  9.2550690799272E-09
   536  5.3500000000000E+00  2.1604276701504E-03  2.1605902437480E-03  8.8413016378760E-09
   537  5.3600000000000E+00  2.1206313809833E-03  2.1207910710919E-03  8.4460912247589E-09
   538  5.3700000000000E+00  2.0815739325913E-03  2.0817307910538E-03  8.0686026828858E-09
   539  5.3800000000000E+00  2.0432414586782E-03  2.0433955363881E-03  7.7080385900456E-09
   540  5.3900000000000E+00  2.0056203573020E-03  2.0057717042220E-03  7.3636375374864E-09
   541  5.4000000000000E+00  1.9686972857251E-03  1.9688459509039E-03  7.0346724977607E-09
   542  5.4100000000000E+00  1.9324591553685E-03  1.9326051869584E-03  6.7204492765916E-09
   543  5.4200000000000E+00  1.8968931268624E-03  1.8970365721357E-03  6.4203050123600E-09
   544  5.4300000000000E+00  1.8619866051973E-03  1.8621275105631E-03  6.1336067560034E-09
   545  5.4400000000000E+00  1.8277272349765E-03  1.8278656459964E-03  5.8597501263556E-09
   546  5.4500000000000E+00  1.7941028957562E-03  1.7942388571607E-03  5.5981580064337E-09
   547  5.4600000000000E+00  1.7611016974822E-03  1.7612352531857E-03  5.3482793075140E-09
   548  5.4700000000000E+00  1.7287119760190E-03  1.7288431691355E-03  5.1095877971194E-09
   549  5.4800000000000E+00  1.6969222887657E-03  1.6970511616234E-03  4.8815809708061E-09
   550  5.4900000000000E+00  1.6657214103586E-03  1.6658480045145E-03  4.6637789742962E-09
   551  5.5000000000000E+00  1.6350983284617E-03  1.6352226847162E-03  4.4557235816248E-09
   552  5.5100000000000E+00  1.6050422396408E-03  1.6051643980518E-03  4.2569772194891E-09
   553  5.5200000000000E+00  1.5755425453172E-03  1.5756625452136E-03  4.0671220269747E-09
   554  5.5300000000000E+00  1.5465888478028E-03  1.5467067277984E-03  3.8857589641042E-09
   555  5.5400000000000E+00  1.5181709464179E-03  1.5182867444246E-03  3.7125069684834E-09
   556  5.5500000000000E+00  1.4902788336798E-03  1.4903925869204E-03  3.5470021344407E-09
   557  5.5600000000000E+00  1.4629026915695E-03  1.4630144365909E-03  3.3888969378476E-09
   558  5.5700000000000E+00  1.4360328878763E-03  1.4361426605617E-03  3.2378595014448E-09
   559  5.5800000000000E+00  1.4096599726090E-03  1.4097678081904E-03  3.0935728839033E-09
   560  5.5900000000000E+00  1.3837746744806E-03  1.3838806075509E-03  2.9557344035848E-09
   561  5.6000000000000E+00  1.3583678974640E-03  1.3584719619885E-03  2.8240549971129E-09
   562  5.6100000000000E+00  1.3334307174147E-03  1.3335329467432E-03  2.6982586056061E-09
   563  5.6200000000000E+00  1.3089543787591E-03  1.3090548056370E-03  2.5780815838973E-09
   564  5.6300000000000E+00  1.2849302912491E-03  1.2850289478286E-03  2.4632721402194E-09
   565  5.6400000000000E+00  1.2613500267839E-03  1.2614469446349E-03  2.3535898066432E-09
   566  5.6500000000000E+00  1.2382053162888E-03  1.2383005264099E-03  2.2488049224806E-09
   567  5.6600000000000E+00  1.2154880466588E-03  1.2155815794878E-03  2.1486981470510E-09
   568  5.6700000000000E+00  1.1931902577642E-03  1.1932821431883E-03  2.0530599978037E-09
   569  5.6800000000000E+00  1.1713041395123E-03  1.1713944068781E-03  1.9616904035880E-09
   570  5.6900000000000E+00  1.1498220289666E-03  1.1499107070905E-03  1.8743982790393E-09
   571  5.7000000000000E+00  1.1287364075252E-03  1.1288235247030E-03  1.7910011206809E-09
   572  5.7100000000000E+00  1.1080398981546E-03  1.1081254821709E-03  1.7113246221096E-09
   573  5.7200000000000E+00  1.0877252626751E-03  1.0878093408129E-03  1.6352023014805E-09
   574  5.7300000000000E+00  1.0677853991008E-03  1.0678679981507E-03  1.5624751488149E-09
   575  5.7400000000000E+00  1.0482133390351E-03  1.0482944853043E-03  1.4929912932755E-09
   576  5.7500000000000E+00  1.0290022451121E-03  1.0290819644333E-03  1.4266056782415E-09
   577  5.7600000000000E+00  1.0101454084905E-03  1.0102237262309E-03  1.3631797544068E-09
   578  5.7700000000000E+00  9.9163624639830E-04  9.9171318746756E-04  1.3025811882871E-09
   579  5.7800000000000E+00  9.7346829972341E-04  9.7354388858253E-04  1.2446835827713E-09
   580  5.7900000000000E+00  9.5563523065139E-04  9.5570949132079E-04  1.1893662082163E-09
   581  5.8000000000000E+00  9.3813082034955E-04  9.3820377641714E-04  1.1365137471336E-09
   582  5.8100000000000E+00  9.2094896669954E-04  9.2102064132867E-04  1.0860160540597E-09
   583  5.8200000000000E+00  9.0408368206886E-04  9.0415409800608E-04  1.0377679195999E-09
   584  5.8300000000000E+00  8.8752909112880E-04  8.8759827071151E-04  9.9166884878665E-10
   585  5.8400000000000E+00  8.7127942871591E-04  8.7134739387983E-04  9.4762285043191E-10
   586  5.8500000000000E+00  8.5532903773380E-04  8.5539581002036E-04  9.0553823447081E-10
   587  5.8600000000000E+00  8.3967236709510E-04  8.3973796765859E-04  8.6532741752137E-10
   588  5.8700000000000E+00  8.2430396970415E-04  8.2436841931885E-04  8.2690673814435E-10
   589  5.8800000000000E+00  8.0921850048170E-04  8.0928181954878E-04  7.9019628308418E-10
   590  5.8900000000000E+00  7.9441071442308E-04  7.9447292297748E-04  7.5511971637168E-10
   591  5.9000000000000E+00  7.7987546469696E-04  7.7993658241399E-04  7.2160411890494E-10
   592  5.9100000000000E+00  7.6560770078168E-04  7.6566774698366E-04  6.8957983600297E-10
   593  5.9200000000000E+00  7.5160246663677E-04  7.5166146029942E-04  6.5898033073261E-10
   594  5.9300000000000E+00  7.3785489890908E-04  7.3791285866786E-04  6.2974204306677E-10
   595  5.9400000000000E+00  7.2436022517431E-04  7.2441716933060E-04  6.0180425601361E-10
   596  5.9500000000000E+00  7.1111376221529E-04  7.1116970874253E-04  5.7510897007767E-10
   597  5.9600000000000E+00  6.9811091432898E-04  6.9816588087857E-04  5.4960077931788E-10
   598  5.9700000000000E+00  6.8534717166875E-04  6.8540117557597E-04  5.2522675522824E-10
   599  5.9800000000000E+00  6.7281810861928E-04  6.7287116690900E-04  5.0193633616419E-10
   600  5.9900000000000E+00  6.6051938220239E-04  6.6057151159476E-04  4.7968122146960E-10
<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
  Xe 54.00    9    2       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
#
# PSEUDOPOTENTIAL AND OPTIMIZATION
# lmax
    2
#
#   l,   rc,      ep,       ncon, nbas, qcut
    0   2.50000  -0.72551    4    8   5.00000
    1   2.50000  -0.30261    4    7   5.09707
    2   2.50000   0.10000    4    8   6.50000
#
# LOCAL POTENTIAL
# lloc, lpopt,  rc(5),   dvloc0
    4    5   2.30000      0.00000
#
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
# l, nproj, debl
    0    2   2.50000
    1    2   2.50000
    2    2   2.50000
#
# MODEL CORE CHARGE
# icmod, fcfact, rcfact
    3   8.00000   1.23000
#
# 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):  10 Ha                                                            #
# Ecut (1e-4 Ha/atom accuracy):  12 Ha                                                            #
# Mesh size (1e-3 Ha/atom accuracy, 12th order FD):  0.48 Bohr                                    #
# Mesh size (1e-4 Ha/atom accuracy, 12th order FD):  0.44 Bohr                                    #
# These are estimates. Actual spacing should always be determined by refining the mesh            #
# (or equivalently increasing Ecut) until desired error is achieved.                              #
# *********************************************************************************************** #
</INFO>