55_Cs_9_2.2_2.5_pbe_n_v1.0.psp8

Cs    ONCVPSP-4.0.1  r_core=   2.34531   2.33133   2.19595   2.50483
     55.0000      9.0000      210704    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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     5  4.0000000000000E-02 -8.4372643374365E+00
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     7  6.0000000000000E-02 -8.4345318430214E+00
     8  7.0000000000000E-02 -8.4327563309875E+00
     9  8.0000000000000E-02 -8.4307082572135E+00
    10  9.0000000000000E-02 -8.4283878730947E+00
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   538  5.3700000000000E+00  7.8277061142120E-03  7.8278389049659E-03  1.2217823667407E-09
   539  5.3800000000000E+00  7.7755069385269E-03  7.7756377214926E-03  1.1619633487879E-09
   540  5.3900000000000E+00  7.7237167233052E-03  7.7238455282212E-03  1.1050811963971E-09
   541  5.4000000000000E+00  7.6723293797298E-03  7.6724562358344E-03  1.0509912816286E-09
   542  5.4100000000000E+00  7.6213389634187E-03  7.6214638994595E-03  9.9955612419180E-10
   543  5.4200000000000E+00  7.5707396708788E-03  7.5708627151229E-03  9.5064503419844E-10
   544  5.4300000000000E+00  7.5205258360453E-03  7.5206470162885E-03  9.0413377579118E-10
   545  5.4400000000000E+00  7.4706919269043E-03  7.4708112704807E-03  8.5990425038075E-10
   546  5.4500000000000E+00  7.4212325421903E-03  7.4213500759811E-03  8.1784418911410E-10
   547  5.4600000000000E+00  7.3721424081634E-03  7.3722581586060E-03  7.7784686409186E-10
   548  5.4700000000000E+00  7.3234163754656E-03  7.3235303685621E-03  7.3981081673212E-10
   549  5.4800000000000E+00  7.2750494160457E-03  7.2751616773718E-03  7.0363959444788E-10
   550  5.4900000000000E+00  7.2270366201598E-03  7.2271471748726E-03  6.6924150240628E-10
   551  5.5000000000000E+00  7.1793731934436E-03  7.1794820662902E-03  6.3652936963751E-10
   552  5.5100000000000E+00  7.1320544540522E-03  7.1321616693773E-03  6.0542032468072E-10
   553  5.5200000000000E+00  7.0850758298672E-03  7.0851814116211E-03  5.7583558166308E-10
   554  5.5300000000000E+00  7.0384328557709E-03  7.0385368275172E-03  5.4770023881779E-10
   555  5.5400000000000E+00  6.9921211709871E-03  6.9922235559099E-03  5.2094308751427E-10
   556  5.5500000000000E+00  6.9461365164801E-03  6.9462373373915E-03  4.9549642785138E-10
   557  5.5600000000000E+00  6.9004747324183E-03  6.9005740117653E-03  4.7129589504687E-10
   558  5.5700000000000E+00  6.8551317557007E-03  6.8552295155723E-03  4.4828029680903E-10
   559  5.5800000000000E+00  6.8101036175363E-03  6.8101998796705E-03  4.2639145435624E-10
   560  5.5900000000000E+00  6.7653864410840E-03  6.7654812268741E-03  4.0557405359439E-10
   561  5.6000000000000E+00  6.7209764391506E-03  6.7210697696521E-03  3.8577550477780E-10
   562  5.6100000000000E+00  6.6768699119401E-03  6.6769618078768E-03  3.6694580734335E-10
   563  5.6200000000000E+00  6.6330632448573E-03  6.6331537266277E-03  3.4903742142616E-10
   564  5.6300000000000E+00  6.5895529063646E-03  6.5896419940479E-03  3.3200514677473E-10
   565  5.6400000000000E+00  6.5463354458906E-03  6.5464231592530E-03  3.1580600798986E-10
   566  5.6500000000000E+00  6.5034074917855E-03  6.5034938502855E-03  3.0039914353863E-10
   567  5.6600000000000E+00  6.4607657493262E-03  6.4608507721208E-03  2.8574570136193E-10
   568  5.6700000000000E+00  6.4184069987726E-03  6.4184907047228E-03  2.7180874114662E-10
   569  5.6800000000000E+00  6.3763280934642E-03  6.3764105011402E-03  2.5855313869878E-10
   570  5.6900000000000E+00  6.3345259579649E-03  6.3346070856519E-03  2.4594549637072E-10
   571  5.7000000000000E+00  6.2929975862532E-03  6.2930774519563E-03  2.3395405854704E-10
   572  5.7100000000000E+00  6.2517400399540E-03  6.2518186614037E-03  2.2254863059357E-10
   573  5.7200000000000E+00  6.2107504466114E-03  6.2108278412681E-03  2.1170050136837E-10
   574  5.7300000000000E+00  6.1700259980036E-03  6.1701021830631E-03  2.0138237015251E-10
   575  5.7400000000000E+00  6.1295639485008E-03  6.1296389408986E-03  1.9156827804469E-10
   576  5.7500000000000E+00  6.0893616134565E-03  6.0894354298728E-03  1.8223354083856E-10
   577  5.7600000000000E+00  6.0494163676402E-03  6.0494890245047E-03  1.7335468627692E-10
   578  5.7700000000000E+00  6.0097256437092E-03  6.0097971572052E-03  1.6490939502316E-10
   579  5.7800000000000E+00  5.9702869307138E-03  5.9703573167828E-03  1.5687644348604E-10
   580  5.7900000000000E+00  5.9310977726379E-03  5.9311670469839E-03  1.4923564963943E-10
   581  5.8000000000000E+00  5.8921557669763E-03  5.8922239450701E-03  1.4196782188342E-10
   582  5.8100000000000E+00  5.8534585633463E-03  5.8535256604297E-03  1.3505471077444E-10
   583  5.8200000000000E+00  5.8150038621291E-03  5.8150698932189E-03  1.2847896201214E-10
   584  5.8300000000000E+00  5.7767894131457E-03  5.7768543930375E-03  1.2222407239862E-10
   585  5.8400000000000E+00  5.7388130143659E-03  5.7388769576381E-03  1.1627434854686E-10
   586  5.8500000000000E+00  5.7010725106446E-03  5.7011354316625E-03  1.1061486662640E-10
   587  5.8600000000000E+00  5.6635657924901E-03  5.6636277054092E-03  1.0523143441529E-10
   588  5.8700000000000E+00  5.6262907948615E-03  5.6263517136312E-03  1.0011055544438E-10
   589  5.8800000000000E+00  5.5892454959961E-03  5.5893054343637E-03  9.5239395109736E-11
   590  5.8900000000000E+00  5.5524279162619E-03  5.5524868877755E-03  9.0605747676006E-11
   591  5.9000000000000E+00  5.5158361170385E-03  5.5158941350510E-03  8.6198005369181E-11
   592  5.9100000000000E+00  5.4794681996278E-03  5.4795252772998E-03  8.2005129426370E-11
   593  5.9200000000000E+00  5.4433223041862E-03  5.4433784544895E-03  7.8016621829910E-11
   594  5.9300000000000E+00  5.4073966086843E-03  5.4074518444052E-03  7.4222498670120E-11
   595  5.9400000000000E+00  5.3716893278917E-03  5.3717436616339E-03  7.0613264950960E-11
   596  5.9500000000000E+00  5.3361987123874E-03  5.3362521565753E-03  6.7179890872560E-11
   597  5.9600000000000E+00  5.3009230475902E-03  5.3009756144719E-03  6.3913788611025E-11
   598  5.9700000000000E+00  5.2658606528152E-03  5.2659123544653E-03  6.0806790637097E-11
   599  5.9800000000000E+00  5.2310098803535E-03  5.2310607286762E-03  5.7851129361590E-11
   600  5.9900000000000E+00  5.1963691145722E-03  5.1964191213041E-03  5.5039417357576E-11
<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
  Cs 55.00    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    1.00
#
# PSEUDOPOTENTIAL AND OPTIMIZATION
# lmax
    3
#
#   l,   rc,      ep,       ncon, nbas, qcut
    0   2.34295  -0.98239    4    8   5.22001
    1   2.32106  -0.49679    4    7   6.10662
    2   2.18568   0.00000    4    8   6.39101
    3   2.50000   0.05000    4    7   7.82427
#
# LOCAL POTENTIAL
# lloc, lpopt,  rc(5),   dvloc0
    4    5   2.17954      0.00000
#
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
# l, nproj, debl
    0    2   0.90572
    1    2   5.00000
    2    2   5.00000
    3    2   2.00000
#
# MODEL CORE CHARGE
# icmod, fcfact, rcfact
    3   5.00000   1.40000
#
# 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):  13 Ha                                                            #
# Ecut (1e-4 Ha/atom accuracy):  15 Ha                                                            #
# Mesh size (1e-3 Ha/atom accuracy, 12th order FD):  0.42 Bohr                                    #
# Mesh size (1e-4 Ha/atom accuracy, 12th order FD):  0.39 Bohr                                    #
# These are estimates. Actual spacing should always be determined by refining the mesh            #
# (or equivalently increasing Ecut) until desired error is achieved.                              #
# *********************************************************************************************** #
</INFO>