81_Tl_13_3.0_3.2_pbe_n_v1.0.psp8

Tl    ONCVPSP-4.0.1  r_core=   3.00237   3.20658   3.00237
     81.0000     13.0000      210704    zatom,zion,pspd
     8      11   2     4   600     0    pspcod,pspxc,lmax,lloc,mmax,r2well
  5.99000000  7.00000000  0.00000000    rchrg fchrg qchrg
     2     2     2     0     0    nproj
     1     1           extension_switch
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   590  5.8900000000000E+00  2.6528922941042E-03  2.6529500196238E-03  1.3800103820008E-10
   591  5.9000000000000E+00  2.6236921145101E-03  2.6237490299539E-03  1.3123254655929E-10
   592  5.9100000000000E+00  2.5948386008732E-03  2.5948947192920E-03  1.2479656434875E-10
   593  5.9200000000000E+00  2.5663272110408E-03  2.5663825452486E-03  1.1867674065738E-10
   594  5.9300000000000E+00  2.5381534691800E-03  2.5382080317592E-03  1.1285752926540E-10
   595  5.9400000000000E+00  2.5103129647060E-03  2.5103667680121E-03  1.0732413757222E-10
   596  5.9500000000000E+00  2.4828013512292E-03  2.4828544073950E-03  1.0206250214828E-10
   597  5.9600000000000E+00  2.4556143455214E-03  2.4556666664614E-03  9.7059253198660E-11
   598  5.9700000000000E+00  2.4287477264983E-03  2.4287993239133E-03  9.2301679708812E-11
   599  5.9800000000000E+00  2.4021973342215E-03  2.4022482196024E-03  8.7777696946384E-11
   600  5.9900000000000E+00  2.3759590689177E-03  2.3760092535499E-03  8.3475815937407E-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
  Tl 81.00   12    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
    4    3   14.00
    5    2   10.00
    6    0    2.00
    6    1    1.00
#
# PSEUDOPOTENTIAL AND OPTIMIZATION
# lmax
    2
#
#   l,   rc,      ep,       ncon, nbas, qcut
    0   2.99868  -0.35082    4    7   3.20008
    1   3.19955  -0.08711    4    7   2.35989
    2   2.98655  -0.56910    4    9   5.47110
#
# LOCAL POTENTIAL
# lloc, lpopt,  rc(5),   dvloc0
    4    5   2.08435      0.00000
#
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
# l, nproj, debl
    0    2   2.60000
    1    2   3.10000
    2    2   1.00000
#
# MODEL CORE CHARGE
# icmod, fcfact, rcfact
    3   7.00000   1.30000
#
# 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):  12 Ha                                                            #
# Ecut (1e-4 Ha/atom accuracy):  14 Ha                                                            #
# Mesh size (1e-3 Ha/atom accuracy, 12th order FD):  0.44 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>