50_Sn_14_2.5_3.0_pbe_n_v1.0.psp8

Sn    ONCVPSP-4.0.1  r_core=   3.01399   2.45929   3.01399
     50.0000     14.0000      220731    zatom,zion,pspd
     8      11   2     4   600     0    pspcod,pspxc,lmax,lloc,mmax,r2well
  5.99000000  6.50000000  0.00000000    rchrg fchrg qchrg
     2     2     2     0     0    nproj
     1     1           extension_switch
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   304  3.0300000000000E+00 -7.1771442947416E-07  2.6350347601651E-06
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     1  0.0000000000000E+00 -1.5624058659666E+01
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     9  8.0000000000000E-02 -1.5602638846390E+01
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   463  4.6200000000000E+00  1.4628376613838E-02  1.4628826664342E-02  1.3047630127813E-08
   464  4.6300000000000E+00  1.4429152255023E-02  1.4429595629562E-02  1.2347996723013E-08
   465  4.6400000000000E+00  1.4232738596031E-02  1.4233175403120E-02  1.1685958928771E-08
   466  4.6500000000000E+00  1.4039094720431E-02  1.4039525066609E-02  1.1059491991008E-08
   467  4.6600000000000E+00  1.3848180318873E-02  1.3848604308744E-02  1.0466680466543E-08
   468  4.6700000000000E+00  1.3659955680067E-02  1.3660373416341E-02  9.9057122818881E-09
   469  4.6800000000000E+00  1.3474381681900E-02  1.3474793265428E-02  9.3748731617933E-09
   470  4.6900000000000E+00  1.3291419782677E-02  1.3291825312496E-02  8.8725413354017E-09
   471  4.7000000000000E+00  1.3111032012498E-02  1.3111431585862E-02  8.3971825166123E-09
   472  4.7100000000000E+00  1.2933180964755E-02  1.2933574677174E-02  7.9473451970955E-09
   473  4.7200000000000E+00  1.2757829787757E-02  1.2758217733032E-02  7.5216561559603E-09
   474  4.7300000000000E+00  1.2584942176476E-02  1.2585324446735E-02  7.1188162190829E-09
   475  4.7400000000000E+00  1.2414482364416E-02  1.2414859050145E-02  6.7375962814590E-09
   476  4.7500000000000E+00  1.2246415115601E-02  1.2246786305680E-02  6.3768334977411E-09
   477  4.7600000000000E+00  1.2080705716676E-02  1.2081071498409E-02  6.0354277032103E-09
   478  4.7700000000000E+00  1.1917319969131E-02  1.1917680428281E-02  5.7123380444425E-09
   479  4.7800000000000E+00  1.1756224181637E-02  1.1756579402452E-02  5.4065797546555E-09
   480  4.7900000000000E+00  1.1597385162487E-02  1.1597735227735E-02  5.1172211305157E-09
   481  4.8000000000000E+00  1.1440770212162E-02  1.1441115203157E-02  4.8433806756885E-09
   482  4.8100000000000E+00  1.1286347115991E-02  1.1286687112623E-02  4.5842243739975E-09
   483  4.8200000000000E+00  1.1134084136930E-02  1.1134419217695E-02  4.3389631340433E-09
   484  4.8300000000000E+00  1.0983950008445E-02  1.0984280250468E-02  4.1068503676262E-09
   485  4.8400000000000E+00  1.0835913927491E-02  1.0836239406557E-02  3.8871796838785E-09
   486  4.8500000000000E+00  1.0689945547606E-02  1.0690266338186E-02  3.6792827289273E-09
   487  4.8600000000000E+00  1.0546014972101E-02  1.0546331147376E-02  3.4825271329652E-09
   488  4.8700000000000E+00  1.0404092747348E-02  1.0404404379236E-02  3.2963145602658E-09
   489  4.8800000000000E+00  1.0264149856172E-02  1.0264457015350E-02  3.1200788824858E-09
   490  4.8900000000000E+00  1.0126157711335E-02  1.0126460467264E-02  2.9532844383475E-09
   491  4.9000000000000E+00  9.9900881491185E-03  9.9903865700699E-03  2.7954243844478E-09
   492  4.9100000000000E+00  9.8559134230025E-03  9.8562075760773E-03  2.6460191503880E-09
   493  4.9200000000000E+00  9.7236061974331E-03  9.7238961485865E-03  2.5046149636029E-09
   494  4.9300000000000E+00  9.5931395416851E-03  9.5934253557477E-03  2.3707824543689E-09
   495  4.9400000000000E+00  9.4644869238142E-03  9.4647686645138E-03  2.2441153490418E-09
   496  4.9500000000000E+00  9.3376222046985E-03  9.3378999346813E-03  2.1242292197968E-09
   497  4.9600000000000E+00  9.2125196321671E-03  9.2127934130181E-03  2.0107603044502E-09
   498  4.9700000000000E+00  9.0891538352172E-03  9.0894237274802E-03  1.9033644009030E-09
   499  4.9800000000000E+00  8.9674998183143E-03  8.9677658815121E-03  1.8017158076721E-09
   500  4.9900000000000E+00  8.8475329557780E-03  8.8477952484314E-03  1.7055063252431E-09
   501  5.0000000000000E+00  8.7292289862513E-03  8.7294875658978E-03  1.6144443205673E-09
   502  5.0100000000000E+00  8.6125640072496E-03  8.6128189304625E-03  1.5282538294412E-09
   503  5.0200000000000E+00  8.4975144697921E-03  8.4977657921980E-03  1.4466737112735E-09
   504  5.0300000000000E+00  8.3840571731126E-03  8.3843049494094E-03  1.3694568573275E-09
   505  5.0400000000000E+00  8.2721692594474E-03  8.2724135434215E-03  1.2963694303962E-09
   506  5.0500000000000E+00  8.1618282089010E-03  8.1620690534444E-03  1.2271901492332E-09
   507  5.0600000000000E+00  8.0530118343886E-03  8.0532492915156E-03  1.1617096183183E-09
   508  5.0700000000000E+00  7.9456982766529E-03  7.9459323975159E-03  1.0997296839973E-09
   509  5.0800000000000E+00  7.8398659993538E-03  7.8400968342597E-03  1.0410628285183E-09
   510  5.0900000000000E+00  7.7354937842333E-03  7.7357213826591E-03  9.8553160254214E-10
   511  5.1000000000000E+00  7.6325607263505E-03  7.6327851369581E-03  9.3296808007583E-10
   512  5.1100000000000E+00  7.5310462293868E-03  7.5312675000384E-03  8.8321334517267E-10
   513  5.1200000000000E+00  7.4309300010232E-03  7.4311481787959E-03  8.3611701131703E-10
   514  5.1300000000000E+00  7.3321920483841E-03  7.3324071795839E-03  7.9153676015969E-10
   515  5.1400000000000E+00  7.2348126735496E-03  7.2350248037258E-03  7.4933790657253E-10
   516  5.1500000000000E+00  7.1387724691350E-03  7.1389816430938E-03  7.0939299149326E-10
   517  5.1600000000000E+00  7.0440523139358E-03  7.0442585757537E-03  6.7158139174223E-10
   518  5.1700000000000E+00  6.9506333686368E-03  6.9508367616742E-03  6.3578895134674E-10
   519  5.1800000000000E+00  6.8584970715869E-03  6.8586976385003E-03  6.0190763650597E-10
   520  5.1900000000000E+00  6.7676251346350E-03  6.7678229173903E-03  5.6983520569381E-10
   521  5.2000000000000E+00  6.6779995390288E-03  6.6781945789136E-03  5.3947489704664E-10
   522  5.2100000000000E+00  6.5896025313756E-03  6.5897948690111E-03  5.1073513586350E-10
   523  5.2200000000000E+00  6.5024166196618E-03  6.5026062950149E-03  4.8352925582936E-10
   524  5.2300000000000E+00  6.4164245693329E-03  6.4166116217279E-03  4.5777523384769E-10
   525  5.2400000000000E+00  6.3316093994319E-03  6.3317938675618E-03  4.3339544197571E-10
   526  5.2500000000000E+00  6.2479543787955E-03  6.2481363007333E-03  4.1031641198189E-10
   527  5.2600000000000E+00  6.1654430223064E-03  6.1656224355162E-03  3.8846861034658E-10
   528  5.2700000000000E+00  6.0840590872028E-03  6.0842360285503E-03  3.6778622778856E-10
   529  5.2800000000000E+00  6.0037865694430E-03  6.0039610752063E-03  3.4820698053842E-10
   530  5.2900000000000E+00  5.9246097001229E-03  5.9247818060028E-03  3.2967191936369E-10
   531  5.3000000000000E+00  5.8465129419492E-03  5.8466826830792E-03  3.1212525090790E-10
   532  5.3100000000000E+00  5.7694809857647E-03  5.7696483967210E-03  2.9551417004853E-10
   533  5.3200000000000E+00  5.6934987471249E-03  5.6936638619364E-03  2.7978869773559E-10
   534  5.3300000000000E+00  5.6185513629269E-03  5.6187142150844E-03  2.6490152939590E-10
   535  5.3400000000000E+00  5.5446241880891E-03  5.5447848105549E-03  2.5080789331991E-10
   536  5.3500000000000E+00  5.4717027922795E-03  5.4718612174963E-03  2.3746541313460E-10
   537  5.3600000000000E+00  5.3997729566940E-03  5.3999292165944E-03  2.2483397934828E-10
   538  5.3700000000000E+00  5.3288206708836E-03  5.3289747968985E-03  2.1287562906613E-10
   539  5.3800000000000E+00  5.2588321296281E-03  5.2589841526956E-03  2.0155443006360E-10
   540  5.3900000000000E+00  5.1897937298574E-03  5.1899436804310E-03  1.9083637158826E-10
   541  5.4000000000000E+00  5.1216920676191E-03  5.1218399756766E-03  1.8068926217382E-10
   542  5.4100000000000E+00  5.0545139350923E-03  5.0546598301433E-03  1.7108263202729E-10
   543  5.4200000000000E+00  4.9882463176445E-03  4.9883902287390E-03  1.6198764015933E-10
   544  5.4300000000000E+00  4.9228763909352E-03  4.9230183466710E-03  1.5337698750811E-10
   545  5.4400000000000E+00  4.8583915180617E-03  4.8585315465924E-03  1.4522483482725E-10
   546  5.4500000000000E+00  4.7947792467479E-03  4.7949173757903E-03  1.3750672367923E-10
   547  5.4600000000000E+00  4.7320273065756E-03  4.7321635634175E-03  1.3019950252429E-10
   548  5.4700000000000E+00  4.6701236062588E-03  4.6702580177656E-03  1.2328125769723E-10
   549  5.4800000000000E+00  4.6090562309568E-03  4.6091888235794E-03  1.1673124613273E-10
   550  5.4900000000000E+00  4.5488134396296E-03  4.5489442394108E-03  1.1052983273207E-10
   551  5.5000000000000E+00  4.4893836624329E-03  4.4895126950145E-03  1.0465843179508E-10
   552  5.5100000000000E+00  4.4307554981517E-03  4.4308827887816E-03  9.9099450290672E-11
   553  5.5200000000000E+00  4.3729177116736E-03  4.3730432852118E-03  9.3836234586789E-11
   554  5.5300000000000E+00  4.3158592314995E-03  4.3159831124251E-03  8.8853020578963E-11
   555  5.5400000000000E+00  4.2595691472929E-03  4.2596913597101E-03  8.4134886092564E-11
   556  5.5500000000000E+00  4.2040367074646E-03  4.2041572751095E-03  7.9667705472069E-11
   557  5.5600000000000E+00  4.1492513167957E-03  4.1493702630417E-03  7.5438107086391E-11
   558  5.5700000000000E+00  4.0952025340957E-03  4.0953198819601E-03  7.1433433441560E-11
   559  5.5800000000000E+00  4.0418800698957E-03  4.0419958420456E-03  6.7641702441771E-11
   560  5.5900000000000E+00  3.9892737841772E-03  3.9893880029350E-03  6.4051571270453E-11
   561  5.6000000000000E+00  3.9373736841350E-03  3.9374863714842E-03  6.0652302743676E-11
   562  5.6100000000000E+00  3.8861699219740E-03  3.8862810995651E-03  5.7433732476879E-11
   563  5.6200000000000E+00  3.8356527927388E-03  3.8357624818943E-03  5.4386238228643E-11
   564  5.6300000000000E+00  3.7858127321773E-03  3.7859209538976E-03  5.1500711176624E-11
   565  5.6400000000000E+00  3.7366403146358E-03  3.7367470896043E-03  4.8768528461162E-11
   566  5.6500000000000E+00  3.6881262509864E-03  3.6882315995744E-03  4.6181526993917E-11
   567  5.6600000000000E+00  3.6402613865850E-03  3.6403653288574E-03  4.3731978933763E-11
   568  5.6700000000000E+00  3.5930366992620E-03  3.5931392549818E-03  4.1412568761554E-11
   569  5.6800000000000E+00  3.5464432973416E-03  3.5465444859750E-03  3.9216370876780E-11
   570  5.6900000000000E+00  3.5004724176916E-03  3.5005722584131E-03  3.7136828782549E-11
   571  5.7000000000000E+00  3.4551154238043E-03  3.4552139355009E-03  3.5167735666279E-11
   572  5.7100000000000E+00  3.4103638039042E-03  3.4104610051807E-03  3.3303215516823E-11
   573  5.7200000000000E+00  3.3662091690858E-03  3.3663050782689E-03  3.1537705399009E-11
   574  5.7300000000000E+00  3.3226432514795E-03  3.3227378866226E-03  2.9865938836623E-11
   575  5.7400000000000E+00  3.2796579024454E-03  3.2797512813327E-03  2.8282930092148E-11
   576  5.7500000000000E+00  3.2372450907939E-03  3.2373372309450E-03  2.6783958981555E-11
   577  5.7600000000000E+00  3.1953969010334E-03  3.1954878197075E-03  2.5364556685227E-11
   578  5.7700000000000E+00  3.1541055316462E-03  3.1541952458463E-03  2.4020492607231E-11
   579  5.7800000000000E+00  3.1133632933881E-03  3.1134518198652E-03  2.2747761414388E-11
   580  5.7900000000000E+00  3.0731626076154E-03  3.0732499628723E-03  2.1542571024663E-11
   581  5.8000000000000E+00  3.0334960046372E-03  3.0335822049326E-03  2.0401331329887E-11
   582  5.8100000000000E+00  2.9943561220921E-03  2.9944411834447E-03  1.9320643438159E-11
   583  5.8200000000000E+00  2.9557357033503E-03  2.9558196415423E-03  1.8297289364224E-11
   584  5.8300000000000E+00  2.9176275959390E-03  2.9177104265200E-03  1.7328222360620E-11
   585  5.8400000000000E+00  2.8800247499932E-03  2.8801064882840E-03  1.6410558004388E-11
   586  5.8500000000000E+00  2.8429202167285E-03  2.8430008778247E-03  1.5541565327951E-11
   587  5.8600000000000E+00  2.8063071469376E-03  2.8063867457130E-03  1.4718658661856E-11
   588  5.8700000000000E+00  2.7701787895106E-03  2.7702573406209E-03  1.3939389966761E-11
   589  5.8800000000000E+00  2.7345284899764E-03  2.7346060078626E-03  1.3201441495160E-11
   590  5.8900000000000E+00  2.6993496890670E-03  2.6994261879588E-03  1.2502618774698E-11
   591  5.9000000000000E+00  2.6646359213032E-03  2.6647114152223E-03  1.1840844020388E-11
   592  5.9100000000000E+00  2.6303808136028E-03  2.6304553163661E-03  1.1214150078888E-11
   593  5.9200000000000E+00  2.5965780839087E-03  2.5966516091317E-03  1.0620674375555E-11
   594  5.9300000000000E+00  2.5632215398381E-03  2.5632941009379E-03  1.0058653362940E-11
   595  5.9400000000000E+00  2.5303050773530E-03  2.5303766875516E-03  9.5264172940192E-12
   596  5.9500000000000E+00  2.4978226794505E-03  2.4978933517777E-03  9.0223852376348E-12
   597  5.9600000000000E+00  2.4657684148725E-03  2.4658381621687E-03  8.5450602871053E-12
   598  5.9700000000000E+00  2.4341364368351E-03  2.4342052717549E-03  8.0930250759716E-12
   599  5.9800000000000E+00  2.4029209817789E-03  2.4029889167933E-03  7.6649376497226E-12
   600  5.9900000000000E+00  2.3721163681358E-03  2.3721834155353E-03  7.2595273547570E-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
  Sn 50.00    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    2.00
#
# PSEUDOPOTENTIAL AND OPTIMIZATION
# lmax
    2
#
#   l,   rc,      ep,       ncon, nbas, qcut
    0   3.00000  -0.38768    4    7   2.46148
    1   2.45087  -0.13576    4    7   5.77042
    2   3.00000  -0.94957    4    7   6.96582
#
# LOCAL POTENTIAL
# lloc, lpopt,  rc(5),   dvloc0
    4    5   1.70000      0.00000
#
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
# l, nproj, debl
    0    2   1.90000
    1    2   2.50000
    2    2   2.00000
#
# MODEL CORE CHARGE
# icmod, fcfact, rcfact
    3   6.50000   1.31000
#
# 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):  16 Ha                                                            #
# Ecut (1e-4 Ha/atom accuracy):  18 Ha                                                            #
# Mesh size (1e-3 Ha/atom accuracy, 12th order FD):  0.38 Bohr                                    #
# Mesh size (1e-4 Ha/atom accuracy, 12th order FD):  0.36 Bohr                                    #
# These are estimates. Actual spacing should always be determined by refining the mesh            #
# (or equivalently increasing Ecut) until desired error is achieved.                              #
# *********************************************************************************************** #
</INFO>