53_I_7_2.3_2.5_pbe_n_v1.0.psp8

I     ONCVPSP-4.0.1  r_core=   2.36210   2.30625   2.50771
     53.0000      7.0000      220731    zatom,zion,pspd
     8      11   2     4   600     0    pspcod,pspxc,lmax,lloc,mmax,r2well
  5.99000000  4.00000000  0.00000000    rchrg fchrg qchrg
     2     2     2     0     0    nproj
     1     1           extension_switch
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   452  4.5100000000000E+00  1.2760881395128E-02  1.2761704469387E-02  1.4872976070963E-06
   453  4.5200000000000E+00  1.2537107020222E-02  1.2537916010050E-02  1.4245641111262E-06
   454  4.5300000000000E+00  1.2317320888428E-02  1.2318116041732E-02  1.3644909614805E-06
   455  4.5400000000000E+00  1.2101450681014E-02  1.2102232241188E-02  1.3069646877892E-06
   456  4.5500000000000E+00  1.1889425405679E-02  1.1890193611689E-02  1.2518766892657E-06
   457  4.5600000000000E+00  1.1681175372423E-02  1.1681930458887E-02  1.1991230242939E-06
   458  4.5700000000000E+00  1.1476632169821E-02  1.1477374367097E-02  1.1486042090053E-06
   459  4.5800000000000E+00  1.1275728641724E-02  1.1276458175986E-02  1.1002250253534E-06
   460  4.5900000000000E+00  1.1078398864356E-02  1.1079115957672E-02  1.0538943366590E-06
   461  4.6000000000000E+00  1.0884578123804E-02  1.0885282994216E-02  1.0095249115645E-06
   462  4.6100000000000E+00  1.0694202893915E-02  1.0694895755514E-02  9.6703325596075E-07
   463  4.6200000000000E+00  1.0507210814565E-02  1.0507891877564E-02  9.2633945145195E-07
   464  4.6300000000000E+00  1.0323540670318E-02  1.0324210141126E-02  8.8736700145075E-07
   465  4.6400000000000E+00  1.0143132369455E-02  1.0143790450747E-02  8.5004268384324E-07
   466  4.6500000000000E+00  9.9659269233736E-03  9.9665738141616E-03  8.1429640965620E-07
   467  4.6600000000000E+00  9.7918664263531E-03  9.7925023220552E-03  7.8006108842256E-07
   468  4.6700000000000E+00  9.6208940356727E-03  9.6215191281794E-03  7.4727249901230E-07
   469  4.6800000000000E+00  9.4529539520840E-03  9.4535684298247E-03  7.1586916597630E-07
   470  4.6900000000000E+00  9.2879914006321E-03  9.2885954486399E-03  6.8579224174386E-07
   471  4.7000000000000E+00  9.1259526118142E-03  9.1265464117890E-03  6.5698539336341E-07
   472  4.7100000000000E+00  8.9667848030746E-03  8.9673685334458E-03  6.2939469432253E-07
   473  4.7200000000000E+00  8.8104361606327E-03  8.8110099966201E-03  6.0296852141865E-07
   474  4.7300000000000E+00  8.6568558216319E-03  8.6574199353054E-03  5.7765745546313E-07
   475  4.7400000000000E+00  8.5059938566102E-03  8.5065484169489E-03  5.5341418667657E-07
   476  4.7500000000000E+00  8.3578012522867E-03  8.3583464252361E-03  5.3019342426674E-07
   477  4.7600000000000E+00  8.2122298946537E-03  8.2127658431825E-03  5.0795180949402E-07
   478  4.7700000000000E+00  8.0692325523763E-03  8.0697594365317E-03  4.8664783286530E-07
   479  4.7800000000000E+00  7.9287628604914E-03  7.9292808374533E-03  4.6624175485228E-07
   480  4.7900000000000E+00  7.7907753043975E-03  7.7912845285320E-03  4.4669552977599E-07
   481  4.8000000000000E+00  7.6552252041384E-03  7.6557258270500E-03  4.2797273331525E-07
   482  4.8100000000000E+00  7.5220686989697E-03  7.5225608695523E-03  4.1003849298467E-07
   483  4.8200000000000E+00  7.3912627322032E-03  7.3917465966908E-03  3.9285942148643E-07
   484  4.8300000000000E+00  7.2627650363311E-03  7.2632407383467E-03  3.7640355323720E-07
   485  4.8400000000000E+00  7.1365341184169E-03  7.1370017990212E-03  3.6064028339946E-07
   486  4.8500000000000E+00  7.0125292457531E-03  7.0129890434917E-03  3.4554030951664E-07
   487  4.8600000000000E+00  6.8907104317831E-03  6.8911624827332E-03  3.3107557592662E-07
   488  4.8700000000000E+00  6.7710384222769E-03  6.7714828600926E-03  3.1721922029111E-07
   489  4.8800000000000E+00  6.6534746817600E-03  6.6539116377176E-03  3.0394552247798E-07
   490  4.8900000000000E+00  6.5379813801944E-03  6.5384109832357E-03  2.9122985587257E-07
   491  4.9000000000000E+00  6.4245213798985E-03  6.4249437566740E-03  2.7904864048166E-07
   492  4.9100000000000E+00  6.3130582227090E-03  6.3134734976207E-03  2.6737929815609E-07
   493  4.9200000000000E+00  6.2035561173823E-03  6.2039644126242E-03  2.5620020993674E-07
   494  4.9300000000000E+00  6.0959799272213E-03  6.0963813628208E-03  2.4549067492365E-07
   495  4.9400000000000E+00  5.9902951579329E-03  5.9906898517903E-03  2.3523087104609E-07
   496  4.9500000000000E+00  5.8864679457126E-03  5.8868560136400E-03  2.2540181768889E-07
   497  4.9600000000000E+00  5.7844650455422E-03  5.7848466013024E-03  2.1598533961613E-07
   498  4.9700000000000E+00  5.6842538197076E-03  5.6846289750514E-03  2.0696403260293E-07
   499  4.9800000000000E+00  5.5858022265310E-03  5.5861710912339E-03  1.9832123066749E-07
   500  4.9900000000000E+00  5.4890788093053E-03  5.4894414912040E-03  1.9004097444423E-07
   501  5.0000000000000E+00  5.3940526854378E-03  5.3944092904656E-03  1.8210798105907E-07
   502  5.0100000000000E+00  5.3006935357960E-03  5.3010441680175E-03  1.7450761540086E-07
   503  5.0200000000000E+00  5.2089715942465E-03  5.2093163558922E-03  1.6722586239161E-07
   504  5.0300000000000E+00  5.1188576373911E-03  5.1191966288903E-03  1.6024930057564E-07
   505  5.0400000000000E+00  5.0303229744950E-03  5.0306562945091E-03  1.5356507693308E-07
   506  5.0500000000000E+00  4.9433394375980E-03  4.9436671830527E-03  1.4716088256294E-07
   507  5.0600000000000E+00  4.8578793718117E-03  4.8582016379286E-03  1.4102492952326E-07
   508  5.0700000000000E+00  4.7739156258003E-03  4.7742325061279E-03  1.3514592875118E-07
   509  5.0800000000000E+00  4.6914215424329E-03  4.6917331288770E-03  1.2951306873479E-07
   510  5.0900000000000E+00  4.6103709496132E-03  4.6106773324670E-03  1.2411599519974E-07
   511  5.1000000000000E+00  4.5307381512826E-03  4.5310394192559E-03  1.1894479175399E-07
   512  5.1100000000000E+00  4.4524979185859E-03  4.4527941588338E-03  1.1398996117706E-07
   513  5.1200000000000E+00  4.3756254812045E-03  4.3759167793556E-03  1.0924240760174E-07
   514  5.1300000000000E+00  4.3000965188544E-03  4.3003829590387E-03  1.0469341954362E-07
   515  5.1400000000000E+00  4.2258871529376E-03  4.2261688178133E-03  1.0033465348734E-07
   516  5.1500000000000E+00  4.1529739383518E-03  4.1532509091325E-03  9.6158118256269E-08
   517  5.1600000000000E+00  4.0813338554574E-03  4.0816062119376E-03  9.2156160123761E-08
   518  5.1700000000000E+00  4.0109443021879E-03  4.0112121227690E-03  8.8321448422366E-08
   519  5.1800000000000E+00  3.9417830863113E-03  3.9420464480269E-03  8.4646961826229E-08
   520  5.1900000000000E+00  3.8738284178395E-03  3.8740873963798E-03  8.1125975286383E-08
   521  5.2000000000000E+00  3.8070589015743E-03  3.8073135713105E-03  7.7752047415553E-08
   522  5.2100000000000E+00  3.7414535297956E-03  3.7417039638037E-03  7.4519008446178E-08
   523  5.2200000000000E+00  3.6769916750891E-03  3.6772379451730E-03  7.1420948763222E-08
   524  5.2300000000000E+00  3.6136530833045E-03  3.6138952600194E-03  6.8452207847758E-08
   525  5.2400000000000E+00  3.5514178666473E-03  3.5516560193217E-03  6.5607363703108E-08
   526  5.2500000000000E+00  3.4902664969021E-03  3.4905006936598E-03  6.2881222786958E-08
   527  5.2600000000000E+00  3.4301797987808E-03  3.4304101065631E-03  6.0268810323356E-08
   528  5.2700000000000E+00  3.3711389433954E-03  3.3713654279817E-03  5.7765361015539E-08
   529  5.2800000000000E+00  3.3131254418560E-03  3.3133481678850E-03  5.5366310203849E-08
   530  5.2900000000000E+00  3.2561211389872E-03  3.2563401699773E-03  5.3067285378927E-08
   531  5.3000000000000E+00  3.2001082071618E-03  3.2003236055309E-03  5.0864098022585E-08
   532  5.3100000000000E+00  3.1450691402517E-03  3.1452809673373E-03  4.8752735839734E-08
   533  5.3200000000000E+00  3.0909867476937E-03  3.0911950637719E-03  4.6729355325722E-08
   534  5.3300000000000E+00  3.0378441486631E-03  3.0380490129678E-03  4.4790274596591E-08
   535  5.3400000000000E+00  2.9856247663593E-03  2.9858262371006E-03  4.2931966562283E-08
   536  5.3500000000000E+00  2.9343123224005E-03  2.9345104567832E-03  4.1151052418647E-08
   537  5.3600000000000E+00  2.8838908313198E-03  2.8840856855610E-03  3.9444295345113E-08
   538  5.3700000000000E+00  2.8343445951660E-03  2.8345362245131E-03  3.7808594507264E-08
   539  5.3800000000000E+00  2.7856581982098E-03  2.7858466569576E-03  3.6240979351208E-08
   540  5.3900000000000E+00  2.7378165017437E-03  2.7380018432510E-03  3.4738604069643E-08
   541  5.4000000000000E+00  2.6908046389822E-03  2.6909869156889E-03  3.3298742335206E-08
   542  5.4100000000000E+00  2.6446080100596E-03  2.6447872735030E-03  3.1918782283713E-08
   543  5.4200000000000E+00  2.5992122771198E-03  2.5993885779503E-03  3.0596221670107E-08
   544  5.4300000000000E+00  2.5546033594970E-03  2.5547767474943E-03  2.9328663235638E-08
   545  5.4400000000000E+00  2.5107674289911E-03  2.5109379530791E-03  2.8113810295879E-08
   546  5.4500000000000E+00  2.4676909052288E-03  2.4678586134911E-03  2.6949462502685E-08
   547  5.4600000000000E+00  2.4253604511119E-03  2.4255253908067E-03  2.5833511767776E-08
   548  5.4700000000000E+00  2.3837629683518E-03  2.3839251859264E-03  2.4763938380775E-08
   549  5.4800000000000E+00  2.3428855930902E-03  2.3430451341953E-03  2.3738807302824E-08
   550  5.4900000000000E+00  2.3027156915972E-03  2.3028726011010E-03  2.2756264578709E-08
   551  5.5000000000000E+00  2.2632408560528E-03  2.2633951780549E-03  2.1814533921830E-08
   552  5.5100000000000E+00  2.2244489004102E-03  2.2246006782551E-03  2.0911913469394E-08
   553  5.5200000000000E+00  2.1863278563322E-03  2.1864771326225E-03  2.0046772626767E-08
   554  5.5300000000000E+00  2.1488659692048E-03  2.1490127858146E-03  1.9217549068696E-08
   555  5.5400000000000E+00  2.1120516942296E-03  2.1121960923168E-03  1.8422745881850E-08
   556  5.5500000000000E+00  2.0758736925845E-03  2.0760157126039E-03  1.7660928806507E-08
   557  5.5600000000000E+00  2.0403208276585E-03  2.0404605093740E-03  1.6930723594818E-08
   558  5.5700000000000E+00  2.0053821613575E-03  2.0055195438542E-03  1.6230813494228E-08
   559  5.5800000000000E+00  1.9710469504800E-03  1.9711820721759E-03  1.5559936838120E-08
   560  5.5900000000000E+00  1.9373046431576E-03  1.9374375418159E-03  1.4916884718093E-08
   561  5.6000000000000E+00  1.9041448753648E-03  1.9042755881047E-03  1.4300498766345E-08
   562  5.6100000000000E+00  1.8715574674954E-03  1.8716860308038E-03  1.3709669051831E-08
   563  5.6200000000000E+00  1.8395324209992E-03  1.8396588707417E-03  1.3143332027497E-08
   564  5.6300000000000E+00  1.8080599150835E-03  1.8081842865154E-03  1.2600468584244E-08
   565  5.6400000000000E+00  1.7771303034784E-03  1.7772526312549E-03  1.2080102195891E-08
   566  5.6500000000000E+00  1.7467341112594E-03  1.7468544294466E-03  1.1581297127027E-08
   567  5.6600000000000E+00  1.7168620317302E-03  1.7169803738152E-03  1.1103156716634E-08
   568  5.6700000000000E+00  1.6875049233649E-03  1.6876213222659E-03  1.0644821742317E-08
   569  5.6800000000000E+00  1.6586538068078E-03  1.6587682948838E-03  1.0205468857345E-08
   570  5.6900000000000E+00  1.6302998619259E-03  1.6304124709871E-03  9.7843090759316E-09
   571  5.7000000000000E+00  1.6024344249194E-03  1.6025451862360E-03  9.3805863323864E-09
   572  5.7100000000000E+00  1.5750489854868E-03  1.5751579297988E-03  8.9935761134878E-09
   573  5.7200000000000E+00  1.5481351840398E-03  1.5482423415663E-03  8.6225841258016E-09
   574  5.7300000000000E+00  1.5216848089718E-03  1.5217902094198E-03  8.2669450291903E-09
   575  5.7400000000000E+00  1.4956897939779E-03  1.4957934665514E-03  7.9260212290026E-09
   576  5.7500000000000E+00  1.4701422154246E-03  1.4702441888333E-03  7.5992017151422E-09
   577  5.7600000000000E+00  1.4450342897670E-03  1.4451345922346E-03  7.2859009433988E-09
   578  5.7700000000000E+00  1.4203583710146E-03  1.4204570302877E-03  6.9855577688189E-09
   579  5.7800000000000E+00  1.3961069482474E-03  1.3962039916034E-03  6.6976344350572E-09
   580  5.7900000000000E+00  1.3722726431731E-03  1.3723680974287E-03  6.4216155851702E-09
   581  5.8000000000000E+00  1.3488482077324E-03  1.3489420992510E-03  6.1570073255351E-09
   582  5.8100000000000E+00  1.3258265217493E-03  1.3259188764495E-03  5.9033363331131E-09
   583  5.8200000000000E+00  1.3032005906247E-03  1.3032914339875E-03  5.6601489938024E-09
   584  5.8300000000000E+00  1.2809635430707E-03  1.2810529001474E-03  5.4270105751371E-09
   585  5.8400000000000E+00  1.2591086288891E-03  1.2591965243084E-03  5.2035044370317E-09
   586  5.8500000000000E+00  1.2376292167920E-03  1.2377156747677E-03  4.9892312829119E-09
   587  5.8600000000000E+00  1.2165187922597E-03  1.2166038365973E-03  4.7838084272230E-09
   588  5.8700000000000E+00  1.1957709554396E-03  1.1958546095440E-03  4.5868691021237E-09
   589  5.8800000000000E+00  1.1753794190857E-03  1.1754617059676E-03  4.3980617968838E-09
   590  5.8900000000000E+00  1.1553380065342E-03  1.1554189488171E-03  4.2170496191806E-09
   591  5.9000000000000E+00  1.1356406497164E-03  1.1357202696432E-03  4.0435096824403E-09
   592  5.9100000000000E+00  1.1162813872091E-03  1.1163597066488E-03  3.8771325209886E-09
   593  5.9200000000000E+00  1.0972543623226E-03  1.0973314027764E-03  3.7176215359348E-09
   594  5.9300000000000E+00  1.0785538212200E-03  1.0786296038280E-03  3.5646924519179E-09
   595  5.9400000000000E+00  1.0601741110744E-03  1.0602486566216E-03  3.4180728036073E-09
   596  5.9500000000000E+00  1.0421096782594E-03  1.0421830071818E-03  3.2775014459923E-09
   597  5.9600000000000E+00  1.0243550665726E-03  1.0244271989633E-03  3.1427280817783E-09
   598  5.9700000000000E+00  1.0069049154917E-03  1.0069758711066E-03  3.0135128069176E-09
   599  5.9800000000000E+00  9.8975395846191E-04  9.8982375672559E-04  2.8896256766461E-09
   600  5.9900000000000E+00  9.7289702121813E-04  9.7296568122962E-04  2.7708462959897E-09
<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
  I 53.00    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    5.00
#
# PSEUDOPOTENTIAL AND OPTIMIZATION
# lmax
    2
#
#   l,   rc,      ep,       ncon, nbas, qcut
    0   2.35000  -0.63971    4    8   4.50000
    1   2.29998  -0.26040    4    9   4.74360
    2   2.50000   0.10000    4    9   6.50000
#
# LOCAL POTENTIAL
# lloc, lpopt,  rc(5),   dvloc0
    4    5   1.70000      0.00000
#
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
# l, nproj, debl
    0    2   2.20000
    1    2   2.50000
    2    2   2.50000
#
# MODEL CORE CHARGE
# icmod, fcfact, rcfact
    3   4.00000   1.34000
#
# 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):   9 Ha                                                            #
# Ecut (1e-4 Ha/atom accuracy):  14 Ha                                                            #
# Mesh size (1e-3 Ha/atom accuracy, 12th order FD):  0.51 Bohr                                    #
# Mesh size (1e-4 Ha/atom accuracy, 12th order FD):  0.41 Bohr                                    #
# These are estimates. Actual spacing should always be determined by refining the mesh            #
# (or equivalently increasing Ecut) until desired error is achieved.                              #
# *********************************************************************************************** #
</INFO>