29_Cu_19_1.7_1.9_pbe_n_v1.0.psp8

Cu    ONCVPSP-4.0.1  r_core=   1.68769   1.90218   1.90218
     29.0000     19.0000      220722    zatom,zion,pspd
     8      11   2     4   600     0    pspcod,pspxc,lmax,lloc,mmax,r2well
  5.99000000  3.50000000  0.00000000    rchrg fchrg qchrg
     2     2     2     0     0    nproj
     1     1           extension_switch
   0                        -3.0713613996419E+00  3.0353192063248E+00
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   192  1.9100000000000E+00 -1.0639332015297E-05  3.9209546382600E-05
   193  1.9200000000000E+00  4.5974366239593E-06 -1.6960495853586E-05
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   4
     1  0.0000000000000E+00 -2.5416349030976E+01
     2  1.0000000000000E-02 -2.5415925849597E+01
     3  2.0000000000000E-02 -2.5414654903191E+01
     4  3.0000000000000E-02 -2.5412540677692E+01
     5  4.0000000000000E-02 -2.5409588911438E+01
     6  5.0000000000000E-02 -2.5405807071082E+01
     7  6.0000000000000E-02 -2.5401203821323E+01
     8  7.0000000000000E-02 -2.5395788391155E+01
     9  8.0000000000000E-02 -2.5389569867534E+01
    10  9.0000000000000E-02 -2.5382556449063E+01
    11  1.0000000000000E-01 -2.5374754691598E+01
    12  1.1000000000000E-01 -2.5366168775282E+01
    13  1.2000000000000E-01 -2.5356799818423E+01
    14  1.3000000000000E-01 -2.5346645258720E+01
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    17  1.6000000000000E-01 -2.5311376503791E+01
    18  1.7000000000000E-01 -2.5297963455836E+01
    19  1.8000000000000E-01 -2.5283681250570E+01
    20  1.9000000000000E-01 -2.5268497218048E+01
    21  2.0000000000000E-01 -2.5252373166488E+01
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    24  2.3000000000000E-01 -2.5197897730873E+01
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    26  2.5000000000000E-01 -2.5155940890418E+01
    27  2.6000000000000E-01 -2.5133078873982E+01
    28  2.7000000000000E-01 -2.5108865547984E+01
    29  2.8000000000000E-01 -2.5083224212919E+01
    30  2.9000000000000E-01 -2.5056074532173E+01
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    39  3.8000000000000E-01 -2.4729295995891E+01
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    41  4.0000000000000E-01 -2.4632477029238E+01
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    43  4.2000000000000E-01 -2.4525320062335E+01
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    50  4.9000000000000E-01 -2.4061771975373E+01
    51  5.0000000000000E-01 -2.3983922129850E+01
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    53  5.2000000000000E-01 -2.3819592493744E+01
    54  5.3000000000000E-01 -2.3733199623723E+01
    55  5.4000000000000E-01 -2.3644062340284E+01
    56  5.5000000000000E-01 -2.3552245930342E+01
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    58  5.7000000000000E-01 -2.3360862124109E+01
    59  5.8000000000000E-01 -2.3261445450155E+01
    60  5.9000000000000E-01 -2.3159648309583E+01
    61  6.0000000000000E-01 -2.3055547908612E+01
    62  6.1000000000000E-01 -2.2949220882081E+01
    63  6.2000000000000E-01 -2.2840743085309E+01
    64  6.3000000000000E-01 -2.2730189655619E+01
    65  6.4000000000000E-01 -2.2617635279489E+01
    66  6.5000000000000E-01 -2.2503154599804E+01
    67  6.6000000000000E-01 -2.2386822702948E+01
    68  6.7000000000000E-01 -2.2268715633588E+01
    69  6.8000000000000E-01 -2.2148910894510E+01
    70  6.9000000000000E-01 -2.2027487896856E+01
    71  7.0000000000000E-01 -2.1904528333187E+01
    72  7.1000000000000E-01 -2.1780116451385E+01
    73  7.2000000000000E-01 -2.1654339212610E+01
    74  7.3000000000000E-01 -2.1527286321797E+01
    75  7.4000000000000E-01 -2.1399050125161E+01
    76  7.5000000000000E-01 -2.1269725375720E+01
    77  7.6000000000000E-01 -2.1139408874959E+01
    78  7.7000000000000E-01 -2.1008199005720E+01
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   530  5.2900000000000E+00  2.3130541199053E-03  2.3132197742918E-03  0.0000000000000E+00
   531  5.3000000000000E+00  2.2809845945658E-03  2.2811476028897E-03  0.0000000000000E+00
   532  5.3100000000000E+00  2.2493665511754E-03  2.2495269566918E-03  0.0000000000000E+00
   533  5.3200000000000E+00  2.2181934746117E-03  2.2183513198411E-03  0.0000000000000E+00
   534  5.3300000000000E+00  2.1874589472601E-03  2.1876142740013E-03  0.0000000000000E+00
   535  5.3400000000000E+00  2.1571566474844E-03  2.1573094968274E-03  0.0000000000000E+00
   536  5.3500000000000E+00  2.1272803481220E-03  2.1274307604609E-03  0.0000000000000E+00
   537  5.3600000000000E+00  2.0978239150049E-03  2.0979719300498E-03  0.0000000000000E+00
   538  5.3700000000000E+00  2.0687813055043E-03  2.0689269622939E-03  0.0000000000000E+00
   539  5.3800000000000E+00  2.0401465671004E-03  2.0402899040133E-03  0.0000000000000E+00
   540  5.3900000000000E+00  2.0119138359736E-03  2.0120548907407E-03  0.0000000000000E+00
   541  5.4000000000000E+00  1.9840773356212E-03  1.9842161453366E-03  0.0000000000000E+00
   542  5.4100000000000E+00  1.9566313754960E-03  1.9567679766285E-03  0.0000000000000E+00
   543  5.4200000000000E+00  1.9295703496661E-03  1.9297047780702E-03  0.0000000000000E+00
   544  5.4300000000000E+00  1.9028887354984E-03  1.9030210264251E-03  0.0000000000000E+00
   545  5.4400000000000E+00  1.8765810923634E-03  1.8767112804709E-03  0.0000000000000E+00
   546  5.4500000000000E+00  1.8506420603599E-03  1.8507701797240E-03  0.0000000000000E+00
   547  5.4600000000000E+00  1.8250663590617E-03  1.8251924431860E-03  0.0000000000000E+00
   548  5.4700000000000E+00  1.7998487862854E-03  1.7999728681113E-03  0.0000000000000E+00
   549  5.4800000000000E+00  1.7749842168763E-03  1.7751063287931E-03  0.0000000000000E+00
   550  5.4900000000000E+00  1.7504676015161E-03  1.7505877753705E-03  0.0000000000000E+00
   551  5.5000000000000E+00  1.7262939655490E-03  1.7264122326545E-03  0.0000000000000E+00
   552  5.5100000000000E+00  1.7024584078274E-03  1.7025747989740E-03  0.0000000000000E+00
   553  5.5200000000000E+00  1.6789560995757E-03  1.6790706450386E-03  0.0000000000000E+00
   554  5.5300000000000E+00  1.6557822832735E-03  1.6558950128224E-03  0.0000000000000E+00
   555  5.5400000000000E+00  1.6329322715564E-03  1.6330432144644E-03  0.0000000000000E+00
   556  5.5500000000000E+00  1.6104014461348E-03  1.6105106311866E-03  0.0000000000000E+00
   557  5.5600000000000E+00  1.5881852567296E-03  1.5882927122305E-03  0.0000000000000E+00
   558  5.5700000000000E+00  1.5662792200268E-03  1.5663849738108E-03  0.0000000000000E+00
   559  5.5800000000000E+00  1.5446789186471E-03  1.5447829980851E-03  0.0000000000000E+00
   560  5.5900000000000E+00  1.5233800001334E-03  1.5234824321412E-03  0.0000000000000E+00
   561  5.6000000000000E+00  1.5023781759539E-03  1.5024789870005E-03  0.0000000000000E+00
   562  5.6100000000000E+00  1.4816692205226E-03  1.4817684366373E-03  0.0000000000000E+00
   563  5.6200000000000E+00  1.4612489702336E-03  1.4613466170140E-03  0.0000000000000E+00
   564  5.6300000000000E+00  1.4411133225126E-03  1.4412094251322E-03  0.0000000000000E+00
   565  5.6400000000000E+00  1.4212582348835E-03  1.4213528180987E-03  0.0000000000000E+00
   566  5.6500000000000E+00  1.4016797240491E-03  1.4017728122065E-03  0.0000000000000E+00
   567  5.6600000000000E+00  1.3823738649872E-03  1.3824654820308E-03  0.0000000000000E+00
   568  5.6700000000000E+00  1.3633367900616E-03  1.3634269595397E-03  0.0000000000000E+00
   569  5.6800000000000E+00  1.3445646881468E-03  1.3446534332187E-03  0.0000000000000E+00
   570  5.6900000000000E+00  1.3260538037663E-03  1.3261411472092E-03  0.0000000000000E+00
   571  5.7000000000000E+00  1.3078004362464E-03  1.3078864004617E-03  0.0000000000000E+00
   572  5.7100000000000E+00  1.2898009388815E-03  1.2898855459015E-03  0.0000000000000E+00
   573  5.7200000000000E+00  1.2720517181144E-03  1.2721349896085E-03  0.0000000000000E+00
   574  5.7300000000000E+00  1.2545492327281E-03  1.2546311900092E-03  0.0000000000000E+00
   575  5.7400000000000E+00  1.2372899930528E-03  1.2373706570831E-03  0.0000000000000E+00
   576  5.7500000000000E+00  1.2202705601830E-03  1.2203499515802E-03  0.0000000000000E+00
   577  5.7600000000000E+00  1.2034875452083E-03  1.2035656842517E-03  0.0000000000000E+00
   578  5.7700000000000E+00  1.1869376084574E-03  1.1870145150932E-03  0.0000000000000E+00
   579  5.7800000000000E+00  1.1706174587523E-03  1.1706931525996E-03  0.0000000000000E+00
   580  5.7900000000000E+00  1.1545238526752E-03  1.1545983530317E-03  0.0000000000000E+00
   581  5.8000000000000E+00  1.1386535938475E-03  1.1387269196946E-03  0.0000000000000E+00
   582  5.8100000000000E+00  1.1230035322197E-03  1.1230757022282E-03  0.0000000000000E+00
   583  5.8200000000000E+00  1.1075705633725E-03  1.1076415959077E-03  0.0000000000000E+00
   584  5.8300000000000E+00  1.0923516278290E-03  1.0924215409561E-03  0.0000000000000E+00
   585  5.8400000000000E+00  1.0773437103784E-03  1.0774125218675E-03  0.0000000000000E+00
   586  5.8500000000000E+00  1.0625438394099E-03  1.0626115667408E-03  0.0000000000000E+00
   587  5.8600000000000E+00  1.0479490862566E-03  1.0480157466241E-03  0.0000000000000E+00
   588  5.8700000000000E+00  1.0335565645510E-03  1.0336221748694E-03  0.0000000000000E+00
   589  5.8800000000000E+00  1.0193634295897E-03  1.0194280064978E-03  0.0000000000000E+00
   590  5.8900000000000E+00  1.0053668777086E-03  1.0054304375742E-03  0.0000000000000E+00
   591  5.9000000000000E+00  9.9156414566747E-04  9.9162670459203E-04  0.0000000000000E+00
   592  5.9100000000000E+00  9.7795251004488E-04  9.7801408386795E-04  0.0000000000000E+00
   593  5.9200000000000E+00  9.6452928664216E-04  9.6458989094588E-04  0.0000000000000E+00
   594  5.9300000000000E+00  9.5129182989674E-04  9.5135148001012E-04  0.0000000000000E+00
   595  5.9400000000000E+00  9.3823753230484E-04  9.3829624330808E-04  0.0000000000000E+00
   596  5.9500000000000E+00  9.2536382385350E-04  9.2542161058214E-04  0.0000000000000E+00
   597  5.9600000000000E+00  9.1266817146085E-04  9.1272504850988E-04  0.0000000000000E+00
   598  5.9700000000000E+00  9.0014807842550E-04  9.0020406015345E-04  0.0000000000000E+00
   599  5.9800000000000E+00  8.8780108388487E-04  8.8785618441774E-04  0.0000000000000E+00
   600  5.9900000000000E+00  8.7562476228150E-04  8.7567899551667E-04  0.0000000000000E+00
<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
  Cu 29.00    3    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    1.00
#
# PSEUDOPOTENTIAL AND OPTIMIZATION
# lmax
    2
#
#   l,   rc,      ep,       ncon, nbas, qcut
    0   1.68739  -4.21529    4    8   9.00000
    1   1.89763  -2.65124    4    8   8.32438
    2   1.89783  -0.18517    4    7   8.50501
#
# LOCAL POTENTIAL
# lloc, lpopt,  rc(5),   dvloc0
    4    5   1.61796      0.00000
#
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
# l, nproj, debl
    0    2   4.04588
    1    2   2.62563
    2    2   2.00000
#
# MODEL CORE CHARGE
# icmod, fcfact, rcfact
    3   3.50000   1.65000
#
# 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):  32 Ha                                                            #
# Ecut (1e-4 Ha/atom accuracy):  35 Ha                                                            #
# Mesh size (1e-3 Ha/atom accuracy, 12th order FD):  0.27 Bohr                                    #
# Mesh size (1e-4 Ha/atom accuracy, 12th order FD):  0.26 Bohr                                    #
# These are estimates. Actual spacing should always be determined by refining the mesh            #
# (or equivalently increasing Ecut) until desired error is achieved.                              #
# *********************************************************************************************** #
</INFO>