24_Cr_14_1.7_2.1_pbe_n_v1.0.psp8

Cr    ONCVPSP-4.0.1  r_core=   1.66398   2.07622   1.93240
     24.0000     14.0000      220722    zatom,zion,pspd
     8      11   2     4   600     0    pspcod,pspxc,lmax,lloc,mmax,r2well
  5.99000000  5.00000000  0.00000000    rchrg fchrg qchrg
     2     2     2     0     0    nproj
     1     1           extension_switch
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   181  1.8000000000000E+00  4.6485185626021E-02 -1.7362748584335E-01
   182  1.8100000000000E+00  4.1342626519410E-02 -1.5159844385674E-01
   183  1.8200000000000E+00  3.6139813602394E-02 -1.3034959310437E-01
   184  1.8300000000000E+00  3.0980010223580E-02 -1.1010107423040E-01
   185  1.8400000000000E+00  2.5962268525320E-02 -9.1061125400984E-02
   186  1.8500000000000E+00  2.1182261948033E-02 -7.3427445297809E-02
   187  1.8600000000000E+00  1.6726016979037E-02 -5.7376497606513E-02
   188  1.8700000000000E+00  1.2670840505081E-02 -4.3065059111315E-02
   189  1.8800000000000E+00  9.0862800648464E-03 -3.0631825524706E-02
   190  1.8900000000000E+00  6.0331737700116E-03 -2.0195773320625E-02
   191  1.9000000000000E+00  3.5636383568843E-03 -1.1856924298156E-02
   192  1.9100000000000E+00  1.7172055435815E-03 -5.6844054152846E-03
   193  1.9200000000000E+00  5.2784883896144E-04 -1.7400385908061E-03
   194  1.9300000000000E+00  3.8326763325421E-05 -1.2581834029219E-04
   195  1.9400000000000E+00 -1.6342662473044E-05  5.3576030539185E-05
   196  1.9500000000000E+00  6.7338159518710E-06 -2.2117466691782E-05
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   4
     1  0.0000000000000E+00 -1.9670635517801E+01
     2  1.0000000000000E-02 -1.9670213498650E+01
     3  2.0000000000000E-02 -1.9668517466337E+01
     4  3.0000000000000E-02 -1.9665704401354E+01
     5  4.0000000000000E-02 -1.9661794541153E+01
     6  5.0000000000000E-02 -1.9656814921159E+01
     7  6.0000000000000E-02 -1.9650798310167E+01
     8  7.0000000000000E-02 -1.9643781904624E+01
     9  8.0000000000000E-02 -1.9635805893780E+01
    10  9.0000000000000E-02 -1.9626911975990E+01
    11  1.0000000000000E-01 -1.9617141898061E+01
    12  1.1000000000000E-01 -1.9606536080238E+01
    13  1.2000000000000E-01 -1.9595132376304E+01
    14  1.3000000000000E-01 -1.9582965003961E+01
    15  1.4000000000000E-01 -1.9570063666080E+01
    16  1.5000000000000E-01 -1.9556452869543E+01
    17  1.6000000000000E-01 -1.9542151436875E+01
    18  1.7000000000000E-01 -1.9527172196498E+01
    19  1.8000000000000E-01 -1.9511521830906E+01
    20  1.9000000000000E-01 -1.9495200858111E+01
    21  2.0000000000000E-01 -1.9478203720200E+01
    22  2.1000000000000E-01 -1.9460518953006E+01
    23  2.2000000000000E-01 -1.9442129412996E+01
    24  2.3000000000000E-01 -1.9423012539956E+01
    25  2.4000000000000E-01 -1.9403140637964E+01
    26  2.5000000000000E-01 -1.9382481160362E+01
    27  2.6000000000000E-01 -1.9360996988505E+01
    28  2.7000000000000E-01 -1.9338646697157E+01
    29  2.8000000000000E-01 -1.9315384802592E+01
    30  2.9000000000000E-01 -1.9291161991490E+01
    31  3.0000000000000E-01 -1.9265925330771E+01
    32  3.1000000000000E-01 -1.9239618458922E+01
    33  3.2000000000000E-01 -1.9212181760110E+01
    34  3.3000000000000E-01 -1.9183552521695E+01
    35  3.4000000000000E-01 -1.9153665073774E+01
    36  3.5000000000000E-01 -1.9122450910764E+01
    37  3.6000000000000E-01 -1.9089838790503E+01
    38  3.7000000000000E-01 -1.9055754809138E+01
    39  3.8000000000000E-01 -1.9020122449646E+01
    40  3.9000000000000E-01 -1.8982862606489E+01
    41  4.0000000000000E-01 -1.8943893595944E+01
    42  4.1000000000000E-01 -1.8903131172719E+01
    43  4.2000000000000E-01 -1.8860488589433E+01
    44  4.3000000000000E-01 -1.8815876755061E+01
    45  4.4000000000000E-01 -1.8769204570008E+01
    46  4.5000000000000E-01 -1.8720379536654E+01
    47  4.6000000000000E-01 -1.8669308759274E+01
    48  4.7000000000000E-01 -1.8615900450220E+01
    49  4.8000000000000E-01 -1.8560066042886E+01
    50  4.9000000000000E-01 -1.8501722968709E+01
    51  5.0000000000000E-01 -1.8440798081407E+01
    52  5.1000000000000E-01 -1.8377231606401E+01
    53  5.2000000000000E-01 -1.8310981366052E+01
    54  5.3000000000000E-01 -1.8242026899750E+01
    55  5.4000000000000E-01 -1.8170372990328E+01
    56  5.5000000000000E-01 -1.8096052058707E+01
    57  5.6000000000000E-01 -1.8019124928999E+01
    58  5.7000000000000E-01 -1.7939679614616E+01
    59  5.8000000000000E-01 -1.7857828025314E+01
    60  5.9000000000000E-01 -1.7773700807252E+01
    61  6.0000000000000E-01 -1.7687440837718E+01
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   512  5.1100000000000E+00  5.8176300582693E-03  5.8178574693598E-03  0.0000000000000E+00
   513  5.1200000000000E+00  5.7460598993813E-03  5.7462839435405E-03  0.0000000000000E+00
   514  5.1300000000000E+00  5.6753787098253E-03  5.6755994385341E-03  0.0000000000000E+00
   515  5.1400000000000E+00  5.6055753285262E-03  5.6057927924500E-03  0.0000000000000E+00
   516  5.1500000000000E+00  5.5366387355295E-03  5.5368529845310E-03  0.0000000000000E+00
   517  5.1600000000000E+00  5.4685580502130E-03  5.4687691333662E-03  0.0000000000000E+00
   518  5.1700000000000E+00  5.4013225295237E-03  5.4015304951261E-03  0.0000000000000E+00
   519  5.1800000000000E+00  5.3349215662359E-03  5.3351264618217E-03  0.0000000000000E+00
   520  5.1900000000000E+00  5.2693446872320E-03  5.2695465595847E-03  0.0000000000000E+00
   521  5.2000000000000E+00  5.2045815518061E-03  5.2047804469706E-03  0.0000000000000E+00
   522  5.2100000000000E+00  5.1406219499888E-03  5.1408179132835E-03  0.0000000000000E+00
   523  5.2200000000000E+00  5.0774558008932E-03  5.0776488769220E-03  0.0000000000000E+00
   524  5.2300000000000E+00  5.0150731510828E-03  5.0152633837468E-03  0.0000000000000E+00
   525  5.2400000000000E+00  4.9534641729595E-03  4.9536516054685E-03  0.0000000000000E+00
   526  5.2500000000000E+00  4.8926191631729E-03  4.8928038380565E-03  0.0000000000000E+00
   527  5.2600000000000E+00  4.8325285410488E-03  4.8327105001680E-03  0.0000000000000E+00
   528  5.2700000000000E+00  4.7731828470393E-03  4.7733621315968E-03  0.0000000000000E+00
   529  5.2800000000000E+00  4.7145727411906E-03  4.7147493917420E-03  0.0000000000000E+00
   530  5.2900000000000E+00  4.6566890016319E-03  4.6568630580961E-03  0.0000000000000E+00
   531  5.3000000000000E+00  4.5995225230827E-03  4.5996940247522E-03  0.0000000000000E+00
   532  5.3100000000000E+00  4.5430643153789E-03  4.5432333009302E-03  0.0000000000000E+00
   533  5.3200000000000E+00  4.4873055020180E-03  4.4874720095213E-03  0.0000000000000E+00
   534  5.3300000000000E+00  4.4322373187222E-03  4.4324013856516E-03  0.0000000000000E+00
   535  5.3400000000000E+00  4.3778511120201E-03  4.3780127752632E-03  0.0000000000000E+00
   536  5.3500000000000E+00  4.3241383378457E-03  4.3242976337129E-03  0.0000000000000E+00
   537  5.3600000000000E+00  4.2710905601558E-03  4.2712475243899E-03  0.0000000000000E+00
   538  5.3700000000000E+00  4.2186994495640E-03  4.2188541173495E-03  0.0000000000000E+00
   539  5.3800000000000E+00  4.1669567819927E-03  4.1671091879645E-03  0.0000000000000E+00
   540  5.3900000000000E+00  4.1158544373414E-03  4.1160046155939E-03  0.0000000000000E+00
   541  5.4000000000000E+00  4.0653843981720E-03  4.0655323822679E-03  0.0000000000000E+00
   542  5.4100000000000E+00  4.0155387484106E-03  4.0156845713896E-03  0.0000000000000E+00
   543  5.4200000000000E+00  3.9663096720658E-03  3.9664533664527E-03  0.0000000000000E+00
   544  5.4300000000000E+00  3.9176894519626E-03  3.9178310497759E-03  0.0000000000000E+00
   545  5.4400000000000E+00  3.8696704684927E-03  3.8698100012527E-03  0.0000000000000E+00
   546  5.4500000000000E+00  3.8222451983800E-03  3.8223826971168E-03  0.0000000000000E+00
   547  5.4600000000000E+00  3.7754062134620E-03  3.7755417087235E-03  0.0000000000000E+00
   548  5.4700000000000E+00  3.7291461794863E-03  3.7292797013459E-03  0.0000000000000E+00
   549  5.4800000000000E+00  3.6834578549219E-03  3.6835894329861E-03  0.0000000000000E+00
   550  5.4900000000000E+00  3.6383340897859E-03  3.6384637532020E-03  0.0000000000000E+00
   551  5.5000000000000E+00  3.5937678244844E-03  3.5938956019477E-03  0.0000000000000E+00
   552  5.5100000000000E+00  3.5497520886685E-03  3.5498780084295E-03  0.0000000000000E+00
   553  5.5200000000000E+00  3.5062800001038E-03  3.5064040899757E-03  0.0000000000000E+00
   554  5.5300000000000E+00  3.4633447635550E-03  3.4634670509202E-03  0.0000000000000E+00
   555  5.5400000000000E+00  3.4209396696833E-03  3.4210601815010E-03  0.0000000000000E+00
   556  5.5500000000000E+00  3.3790580939592E-03  3.3791768567714E-03  0.0000000000000E+00
   557  5.5600000000000E+00  3.3376934955870E-03  3.3378105355259E-03  0.0000000000000E+00
   558  5.5700000000000E+00  3.2968394164445E-03  3.2969547592385E-03  0.0000000000000E+00
   559  5.5800000000000E+00  3.2564894800347E-03  3.2566031510153E-03  0.0000000000000E+00
   560  5.5900000000000E+00  3.2166373904513E-03  3.2167494145591E-03  0.0000000000000E+00
   561  5.6000000000000E+00  3.1772769313573E-03  3.1773873331484E-03  0.0000000000000E+00
   562  5.6100000000000E+00  3.1384019649752E-03  3.1385107686275E-03  0.0000000000000E+00
   563  5.6200000000000E+00  3.1000064310916E-03  3.1001136604106E-03  0.0000000000000E+00
   564  5.6300000000000E+00  3.0620843460728E-03  3.0621900244977E-03  0.0000000000000E+00
   565  5.6400000000000E+00  3.0246298018937E-03  3.0247339525030E-03  0.0000000000000E+00
   566  5.6500000000000E+00  2.9876369651779E-03  2.9877396106953E-03  0.0000000000000E+00
   567  5.6600000000000E+00  2.9511000762508E-03  2.9512012390512E-03  0.0000000000000E+00
   568  5.6700000000000E+00  2.9150134482041E-03  2.9151131503185E-03  0.0000000000000E+00
   569  5.6800000000000E+00  2.8793714659718E-03  2.8794697290932E-03  0.0000000000000E+00
   570  5.6900000000000E+00  2.8441685854184E-03  2.8442654309071E-03  0.0000000000000E+00
   571  5.7000000000000E+00  2.8093993324379E-03  2.8094947813267E-03  0.0000000000000E+00
   572  5.7100000000000E+00  2.7750583020644E-03  2.7751523750639E-03  0.0000000000000E+00
   573  5.7200000000000E+00  2.7411401575940E-03  2.7412328750976E-03  0.0000000000000E+00
   574  5.7300000000000E+00  2.7076396297174E-03  2.7077310118065E-03  0.0000000000000E+00
   575  5.7400000000000E+00  2.6745515156635E-03  2.6746415821123E-03  0.0000000000000E+00
   576  5.7500000000000E+00  2.6418706783540E-03  2.6419594486344E-03  0.0000000000000E+00
   577  5.7600000000000E+00  2.6095920455683E-03  2.6096795388546E-03  0.0000000000000E+00
   578  5.7700000000000E+00  2.5777106091189E-03  2.5777968442929E-03  0.0000000000000E+00
   579  5.7800000000000E+00  2.5462214240375E-03  2.5463064196925E-03  0.0000000000000E+00
   580  5.7900000000000E+00  2.5151196077708E-03  2.5152033822167E-03  0.0000000000000E+00
   581  5.8000000000000E+00  2.4844003393872E-03  2.4844829106546E-03  0.0000000000000E+00
   582  5.8100000000000E+00  2.4540588587924E-03  2.4541402446373E-03  0.0000000000000E+00
   583  5.8200000000000E+00  2.4240904659559E-03  2.4241706838639E-03  0.0000000000000E+00
   584  5.8300000000000E+00  2.3944905201469E-03  2.3945695873374E-03  0.0000000000000E+00
   585  5.8400000000000E+00  2.3652544391792E-03  2.3653323726098E-03  0.0000000000000E+00
   586  5.8500000000000E+00  2.3363776986669E-03  2.3364545150373E-03  0.0000000000000E+00
   587  5.8600000000000E+00  2.3078558312881E-03  2.3079315470441E-03  0.0000000000000E+00
   588  5.8700000000000E+00  2.2796844260589E-03  2.2797590573969E-03  0.0000000000000E+00
   589  5.8800000000000E+00  2.2518591276162E-03  2.2519326904865E-03  0.0000000000000E+00
   590  5.8900000000000E+00  2.2243756355094E-03  2.2244481456202E-03  0.0000000000000E+00
   591  5.9000000000000E+00  2.1972297035012E-03  2.1973011763229E-03  0.0000000000000E+00
   592  5.9100000000000E+00  2.1704171388774E-03  2.1704875896457E-03  0.0000000000000E+00
   593  5.9200000000000E+00  2.1439338017651E-03  2.1440032454849E-03  0.0000000000000E+00
   594  5.9300000000000E+00  2.1177756044597E-03  2.1178440559090E-03  0.0000000000000E+00
   595  5.9400000000000E+00  2.0919385107605E-03  2.0920059844935E-03  0.0000000000000E+00
   596  5.9500000000000E+00  2.0664185353144E-03  2.0664850456653E-03  0.0000000000000E+00
   597  5.9600000000000E+00  2.0412117429685E-03  2.0412773040548E-03  0.0000000000000E+00
   598  5.9700000000000E+00  2.0163142481298E-03  2.0163788738559E-03  0.0000000000000E+00
   599  5.9800000000000E+00  1.9917222141347E-03  1.9917859181948E-03  0.0000000000000E+00
   600  5.9900000000000E+00  1.9674318526245E-03  1.9674946485064E-03  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
  Cr 24.00    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    5.00
    4    0    1.00
#
# PSEUDOPOTENTIAL AND OPTIMIZATION
# lmax
    2
#
#   l,   rc,      ep,       ncon, nbas, qcut
    0   1.65558  -2.71914    4    7   9.00000
    1   2.07000  -1.67001    4    9   6.72851
    2   1.92842  -0.10706    4    7   8.04340
#
# LOCAL POTENTIAL
# lloc, lpopt,  rc(5),   dvloc0
    4    5   1.43972      0.00000
#
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
# l, nproj, debl
    0    2   2.57187
    1    2   1.63368
    2    2   1.00000
#
# MODEL CORE CHARGE
# icmod, fcfact, rcfact
    3   5.00000   1.32000
#
# LOG DERIVATIVE ANALYSIS
# epsh1, epsh2, depsh
  -18.00   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):  27 Ha                                                            #
# Ecut (1e-4 Ha/atom accuracy):  32 Ha                                                            #
# Mesh size (1e-3 Ha/atom accuracy, 12th order FD):  0.29 Bohr                                    #
# Mesh size (1e-4 Ha/atom accuracy, 12th order FD):  0.27 Bohr                                    #
# These are estimates. Actual spacing should always be determined by refining the mesh            #
# (or equivalently increasing Ecut) until desired error is achieved.                              #
# *********************************************************************************************** #
</INFO>