39_Y_11_2.1_2.4_pbe_n_v1.0.psp8

Y     ONCVPSP-4.0.1  r_core=   2.25543   2.11179   2.40883
     39.0000     11.0000      220723    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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   1                         1.2560716962278E+00 -1.9598167866102E-01
     1  0.0000000000000E+00  6.8082197518526E-10  3.3113238193105E-10
     2  1.0000000000000E-02  9.8850743755446E-04  7.8529947747722E-05
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     8  7.0000000000000E-02  4.7698825313322E-02  3.7732685658840E-03
     9  8.0000000000000E-02  6.2004119417342E-02  4.8996167116230E-03
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     1  0.0000000000000E+00  2.6123140494471E+01  1.1090683926795E-10 -1.1789825983448E+02  2.5499901340709E-05  1.4948354260134E+03
     2  1.0000000000000E-02  2.6117246204366E+01 -1.1787334822103E+00 -1.1782352988628E+02  1.4943523813158E+01  1.4933640840759E+03
     3  2.0000000000000E-02  2.6099570805584E+01 -2.3559728590513E+00 -1.1759948818352E+02  2.9857410311874E+01  1.4889204206979E+03
     4  3.0000000000000E-02  2.6070136698668E+01 -3.5302269882377E+00 -1.1722657902150E+02  4.4712099532887E+01  1.4815272068732E+03
     5  4.0000000000000E-02  2.6028981168375E+01 -4.7000106459232E+00 -1.1670554156045E+02  5.9478186212669E+01  1.4712037798480E+03
     6  5.0000000000000E-02  2.5976156309848E+01 -5.8638474665759E+00 -1.1603740791749E+02  7.4126497152836E+01  1.4579768710801E+03
     7  6.0000000000000E-02  2.5911728925431E+01 -7.0202728597317E+00 -1.1522350047613E+02  8.8628164549792E+01  1.4418815790664E+03
     8  7.0000000000000E-02  2.5835780392456E+01 -8.1678368960169E+00 -1.1426542843409E+02  1.0295470537997E+02  1.4229593020438E+03
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   557  5.5600000000000E+00  8.4524131376602E-03  8.4524381890353E-03  5.4852059132737E-15
   558  5.5700000000000E+00  8.3576162560553E-03  8.3576406478487E-03  5.1134706784836E-15
   559  5.5800000000000E+00  8.2638381025984E-03  8.2638618483365E-03  4.7669550360357E-15
   560  5.5900000000000E+00  8.1710687214834E-03  8.1710918344390E-03  4.4439462078788E-15
   561  5.6000000000000E+00  8.0792982322525E-03  8.0793207254486E-03  4.1428477905361E-15
   562  5.6100000000000E+00  7.9885168296826E-03  7.9885387158975E-03  3.8621718439083E-15
   563  5.6200000000000E+00  7.8987147836636E-03  7.8987360754350E-03  3.6005317536034E-15
   564  5.6300000000000E+00  7.8098824390664E-03  7.8099031486960E-03  3.3566350798219E-15
   565  5.6400000000000E+00  7.7220102156025E-03  7.7220303551602E-03  3.1292771640496E-15
   566  5.6500000000000E+00  7.6350886076747E-03  7.6351081890027E-03  2.9173353196609E-15
   567  5.6600000000000E+00  7.5491081842188E-03  7.5491272189358E-03  2.7197631510722E-15
   568  5.6700000000000E+00  7.4640595885364E-03  7.4640780880418E-03  2.5355853161553E-15
   569  5.6800000000000E+00  7.3799335381199E-03  7.3799515135976E-03  2.3638927490721E-15
   570  5.6900000000000E+00  7.2967208244687E-03  7.2967382868911E-03  2.2038382168554E-15
   571  5.7000000000000E+00  7.2144123128971E-03  7.2144292730289E-03  2.0546319995587E-15
   572  5.7100000000000E+00  7.1329989423342E-03  7.1330154107362E-03  1.9155379715742E-15
   573  5.7200000000000E+00  7.0524717251161E-03  7.0524877121490E-03  1.7858701079946E-15
   574  5.7300000000000E+00  6.9728217467702E-03  6.9728372625982E-03  1.6649889394062E-15
   575  5.7400000000000E+00  6.8940401657919E-03  6.8940552203859E-03  1.5522983933833E-15
   576  5.7500000000000E+00  6.8161182134135E-03  6.8161328165553E-03  1.4472429029420E-15
   577  5.7600000000000E+00  6.7390471933666E-03  6.7390613546518E-03  1.3493046488457E-15
   578  5.7700000000000E+00  6.6628184816365E-03  6.6628322104783E-03  1.2580009433121E-15
   579  5.7800000000000E+00  6.5874235262105E-03  6.5874368318424E-03  1.1728818426216E-15
   580  5.7900000000000E+00  6.5128538468181E-03  6.5128667382979E-03  1.0935280116172E-15
   581  5.8000000000000E+00  6.4391010346662E-03  6.4391135208788E-03  1.0195485499052E-15
   582  5.8100000000000E+00  6.3661567521664E-03  6.3661688418269E-03  9.5057906780224E-16
   583  5.8200000000000E+00  6.2940127326566E-03  6.2940244343138E-03  8.8627993341725E-16
   584  5.8300000000000E+00  6.2226607801166E-03  6.2226721021556E-03  8.2633457067009E-16
   585  5.8400000000000E+00  6.1520927688772E-03  6.1521037195225E-03  7.7044786904542E-16
   586  5.8500000000000E+00  6.0823006433237E-03  6.0823112306423E-03  7.1834472879305E-16
   587  5.8600000000000E+00  6.0132764175937E-03  6.0132866494979E-03  6.6976875392325E-16
   588  5.8700000000000E+00  5.9450121752697E-03  5.9450220595198E-03  6.2448092380256E-16
   589  5.8800000000000E+00  5.8775000690656E-03  5.8775096132728E-03  5.8225841813060E-16
   590  5.8900000000000E+00  5.8107323205086E-03  5.8107415321377E-03  5.4289354859134E-16
   591  5.9000000000000E+00  5.7447012196161E-03  5.7447101059881E-03  5.0619271719201E-16
   592  5.9100000000000E+00  5.6793991245670E-03  5.6794076928619E-03  4.7201260113252E-16
   593  5.9200000000000E+00  5.6148184613694E-03  5.6148267186288E-03  4.4038983829732E-16
   594  5.9300000000000E+00  5.5509517235226E-03  5.5509596766520E-03  4.1072087846126E-16
   595  5.9400000000000E+00  5.4877914716757E-03  5.4877991274471E-03  3.8277156978655E-16
   596  5.9500000000000E+00  5.4253303332810E-03  5.4253376983355E-03  3.5516159884910E-16
   597  5.9600000000000E+00  5.3635610022441E-03  5.3635680830941E-03  3.2912542769244E-16
   598  5.9700000000000E+00  5.3024762385695E-03  5.3024830416012E-03  3.0701488077042E-16
   599  5.9800000000000E+00  5.2420688680029E-03  5.2420753994784E-03  2.8923689531195E-16
   600  5.9900000000000E+00  5.1823317816692E-03  5.1823380477291E-03  2.8136857949489E-16
<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
  Y 39.00    6    4       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    1.00
    5    0    2.00
#
# PSEUDOPOTENTIAL AND OPTIMIZATION
# lmax
    2
#
#   l,   rc,      ep,       ncon, nbas, qcut
    0   2.25000  -1.76377    4    8   6.10000
    1   2.10151  -1.02592    4    9   6.60000
    2   2.40000  -0.09245    4    9   6.00000
#
# LOCAL POTENTIAL
# lloc, lpopt,  rc(5),   dvloc0
    4    5   2.08822      0.00000
#
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
# l, nproj, debl
    0    2   1.61300
    1    2   2.00000
    2    2   3.20000
#
# MODEL CORE CHARGE
# icmod, fcfact, rcfact
    3   4.00000   1.35000
#
# 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):  13 Ha                                                            #
# Ecut (1e-4 Ha/atom accuracy):  16 Ha                                                            #
# Mesh size (1e-3 Ha/atom accuracy, 12th order FD):  0.42 Bohr                                    #
# Mesh size (1e-4 Ha/atom accuracy, 12th order FD):  0.38 Bohr                                    #
# These are estimates. Actual spacing should always be determined by refining the mesh            #
# (or equivalently increasing Ecut) until desired error is achieved.                              #
# *********************************************************************************************** #
</INFO>