77_Ir_17_2.5_2.6_pbe_n_v1.0.psp8

Ir    ONCVPSP-4.0.1  r_core=   2.54643   2.56171   2.60810   2.57708
     77.0000     17.0000      220801    zatom,zion,pspd
     8      11   3     4   500     0    pspcod,pspxc,lmax,lloc,mmax,r2well
  4.99000000  5.00000000  0.00000000    rchrg fchrg qchrg
     2     2     2     2     0    nproj
     1     1           extension_switch
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     1  0.0000000000000E+00  6.4948246658174E+01  1.6205348174481E-10 -2.9052291830623E+02 -3.5241930618213E-06  3.6509862937027E+03
     2  1.0000000000000E-02  6.4933722033549E+01 -2.9046207588209E+00 -2.9034040296005E+02  3.6497091197790E+01  3.6473167810101E+03
     3  2.0000000000000E-02  6.4890166407679E+01 -5.8055924064437E+00 -2.8979321566062E+02  7.2922440054987E+01  3.6365600670344E+03
     4  3.0000000000000E-02  6.4817634490512E+01 -8.6992730043694E+00 -2.8888243186414E+02  1.0920448971878E+02  3.6186631255807E+03
     5  4.0000000000000E-02  6.4716217345513E+01 -1.1582034940930E+01 -2.8760984087823E+02  1.4527205433631E+02  3.5936723336704E+03
     6  5.0000000000000E-02  6.4586042210959E+01 -1.4450272048321E+01 -2.8597794124249E+02  1.8105450366240E+02  3.5616536250866E+03
     7  6.0000000000000E-02  6.4427272250130E+01 -1.7300406664118E+01 -2.8398993426519E+02  2.1648194503324E+02  3.5226856713529E+03
     8  7.0000000000000E-02  6.4240106231257E+01 -2.0128896619078E+01 -2.8164971574533E+02  2.5148540232844E+02  3.4768740256108E+03
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   496  4.9500000000000E+00  6.2940020291699E-03  6.2943493138225E-03  2.1497630806619E-09
   497  4.9600000000000E+00  6.1933189241934E-03  6.1936600798618E-03  2.0490189303254E-09
   498  4.9700000000000E+00  6.0942653538267E-03  6.0946004936230E-03  1.9530206336803E-09
   499  4.9800000000000E+00  5.9968144905000E-03  5.9971437253413E-03  1.8615433640082E-09
   500  4.9900000000000E+00  5.9009399575528E-03  5.9012633962065E-03  1.7743730097267E-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
  Ir 77.00   10    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   10.00
    4    3   14.00
    5    0    2.00
    5    1    6.00
    5    2    7.00
    6    0    2.00
#
# PSEUDOPOTENTIAL AND OPTIMIZATION
# lmax
    3
#
#   l,   rc,      ep,       ncon, nbas, qcut
    0   2.54030  -3.60092    4    8   6.15664
    1   2.55174  -2.01014    4    8   5.73776
    2   2.60000  -0.26267    4    9   5.49150
    3   2.56787   0.50000    4    9   6.60000
#
# LOCAL POTENTIAL
# lloc, lpopt,  rc(5),   dvloc0
    4    5   2.54030      0.00000
#
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
# l, nproj, debl
    0    2   3.36825
    1    2   2.50000
    2    2   1.00000
    3    2   3.00000
#
# MODEL CORE CHARGE
# icmod, fcfact, rcfact
    3   5.00000   1.37000
#
# LOG DERIVATIVE ANALYSIS
# epsh1, epsh2, depsh
  -14.00   12.00    0.02
#
# OUTPUT GRID
# rlmax, drl
    5.0000    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):  17 Ha                                                            #
# Mesh size (1e-3 Ha/atom accuracy, 12th order FD):  0.42 Bohr                                    #
# Mesh size (1e-4 Ha/atom accuracy, 12th order FD):  0.37 Bohr                                    #
# These are estimates. Actual spacing should always be determined by refining the mesh            #
# (or equivalently increasing Ecut) until desired error is achieved.                              #
# *********************************************************************************************** #
</INFO>