28_Ni_18_1.7_2.2_pbe_n_v1.0.psp8

Ni    ONCVPSP-4.0.1  r_core=   1.72718   2.23383   2.00579
     28.0000     18.0000      220730    zatom,zion,pspd
     8      11   2     4   600     0    pspcod,pspxc,lmax,lloc,mmax,r2well
  5.99000000  3.00000000  0.00000000    rchrg fchrg qchrg
     2     2     2     0     0    nproj
     1     1           extension_switch
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   4
     1  0.0000000000000E+00 -3.3993660846456E+01
     2  1.0000000000000E-02 -3.3991064142940E+01
     3  2.0000000000000E-02 -3.3983274198354E+01
     4  3.0000000000000E-02 -3.3970299599523E+01
     5  4.0000000000000E-02 -3.3952153163254E+01
     6  5.0000000000000E-02 -3.3928852542455E+01
     7  6.0000000000000E-02 -3.3900419950284E+01
     8  7.0000000000000E-02 -3.3866881824280E+01
     9  8.0000000000000E-02 -3.3828268443333E+01
    10  9.0000000000000E-02 -3.3784613511167E+01
    11  1.0000000000000E-01 -3.3735953720470E+01
    12  1.1000000000000E-01 -3.3682328311336E+01
    13  1.2000000000000E-01 -3.3623778636599E+01
    14  1.3000000000000E-01 -3.3560347745287E+01
    15  1.4000000000000E-01 -3.3492079993279E+01
    16  1.5000000000000E-01 -3.3419020688408E+01
    17  1.6000000000000E-01 -3.3341215774980E+01
    18  1.7000000000000E-01 -3.3258711560631E+01
    19  1.8000000000000E-01 -3.3171554486725E+01
    20  1.9000000000000E-01 -3.3079790941858E+01
    21  2.0000000000000E-01 -3.2983467116693E+01
    22  2.1000000000000E-01 -3.2882628897708E+01
    23  2.2000000000000E-01 -3.2777321796551E+01
    24  2.3000000000000E-01 -3.2667590911783E+01
    25  2.4000000000000E-01 -3.2553480919465E+01
    26  2.5000000000000E-01 -3.2435036089637E+01
    27  2.6000000000000E-01 -3.2312300326043E+01
    28  2.7000000000000E-01 -3.2185317227027E+01
    29  2.8000000000000E-01 -3.2054130166359E+01
    30  2.9000000000000E-01 -3.1918782393518E+01
    31  3.0000000000000E-01 -3.1779317153778E+01
    32  3.1000000000000E-01 -3.1635777829382E+01
    33  3.2000000000000E-01 -3.1488208103907E+01
    34  3.3000000000000E-01 -3.1336652152637E+01
    35  3.4000000000000E-01 -3.1181154862954E+01
    36  3.5000000000000E-01 -3.1021762088681E+01
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   497  4.9600000000000E+00  4.7985900919031E-03  4.7987410285292E-03  0.0000000000000E+00
   498  4.9700000000000E+00  4.7280621239874E-03  4.7282104933397E-03  0.0000000000000E+00
   499  4.9800000000000E+00  4.6585756561086E-03  4.6587215038344E-03  0.0000000000000E+00
   500  4.9900000000000E+00  4.5901151809107E-03  4.5902585518033E-03  0.0000000000000E+00
   501  5.0000000000000E+00  4.5226654240598E-03  4.5228063620756E-03  0.0000000000000E+00
   502  5.0100000000000E+00  4.4562113407368E-03  4.4563498890120E-03  0.0000000000000E+00
   503  5.0200000000000E+00  4.3907381121831E-03  4.3908743130493E-03  0.0000000000000E+00
   504  5.0300000000000E+00  4.3262311422964E-03  4.3263650372971E-03  0.0000000000000E+00
   505  5.0400000000000E+00  4.2626760542766E-03  4.2628076841822E-03  0.0000000000000E+00
   506  5.0500000000000E+00  4.2000586873216E-03  4.2001880921449E-03  0.0000000000000E+00
   507  5.0600000000000E+00  4.1383650933723E-03  4.1384923123834E-03  0.0000000000000E+00
   508  5.0700000000000E+00  4.0775815339050E-03  4.0777066056456E-03  0.0000000000000E+00
   509  5.0800000000000E+00  4.0176944767715E-03  4.0178174390692E-03  0.0000000000000E+00
   510  5.0900000000000E+00  3.9586905930865E-03  3.9588114830690E-03  0.0000000000000E+00
   511  5.1000000000000E+00  3.9005567541608E-03  3.9006756082695E-03  0.0000000000000E+00
   512  5.1100000000000E+00  3.8432800284795E-03  3.8433968824828E-03  0.0000000000000E+00
   513  5.1200000000000E+00  3.7868476787266E-03  3.7869625677332E-03  0.0000000000000E+00
   514  5.1300000000000E+00  3.7312471588524E-03  3.7313601173237E-03  0.0000000000000E+00
   515  5.1400000000000E+00  3.6764661111844E-03  3.6765771729477E-03  0.0000000000000E+00
   516  5.1500000000000E+00  3.6224923635832E-03  3.6226015618435E-03  0.0000000000000E+00
   517  5.1600000000000E+00  3.5693139266384E-03  3.5694212939909E-03  0.0000000000000E+00
   518  5.1700000000000E+00  3.5169189909075E-03  3.5170245593492E-03  0.0000000000000E+00
   519  5.1800000000000E+00  3.4652959241963E-03  3.4653997251376E-03  0.0000000000000E+00
   520  5.1900000000000E+00  3.4144332688794E-03  3.4145353331552E-03  0.0000000000000E+00
   521  5.2000000000000E+00  3.3643197392601E-03  3.3644200971416E-03  0.0000000000000E+00
   522  5.2100000000000E+00  3.3149442189719E-03  3.3150429001766E-03  0.0000000000000E+00
   523  5.2200000000000E+00  3.2662957584163E-03  3.2663927921195E-03  0.0000000000000E+00
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   525  5.2400000000000E+00  3.1711370368548E-03  3.1712308609620E-03  0.0000000000000E+00
   526  5.2500000000000E+00  3.1246056879805E-03  3.1246979489594E-03  0.0000000000000E+00
   527  5.2600000000000E+00  3.0787592182436E-03  3.0788499432015E-03  0.0000000000000E+00
   528  5.2700000000000E+00  3.0335874747985E-03  3.0336766903499E-03  0.0000000000000E+00
   529  5.2800000000000E+00  2.9890804569890E-03  2.9891681892659E-03  0.0000000000000E+00
   530  5.2900000000000E+00  2.9452283140455E-03  2.9453145887056E-03  0.0000000000000E+00
   531  5.3000000000000E+00  2.9020213428150E-03  2.9021061850517E-03  0.0000000000000E+00
   532  5.3100000000000E+00  2.8594499855276E-03  2.8595334200781E-03  0.0000000000000E+00
   533  5.3200000000000E+00  2.8175048275943E-03  2.8175868787489E-03  0.0000000000000E+00
   534  5.3300000000000E+00  2.7761765954397E-03  2.7762572870499E-03  0.0000000000000E+00
   535  5.3400000000000E+00  2.7354561543670E-03  2.7355355098541E-03  0.0000000000000E+00
   536  5.3500000000000E+00  2.6953345064547E-03  2.6954125488177E-03  0.0000000000000E+00
   537  5.3600000000000E+00  2.6558027884853E-03  2.6558795403092E-03  0.0000000000000E+00
   538  5.3700000000000E+00  2.6168522699062E-03  2.6169277533698E-03  0.0000000000000E+00
   539  5.3800000000000E+00  2.5784743508202E-03  2.5785485877035E-03  0.0000000000000E+00
   540  5.3900000000000E+00  2.5406605600068E-03  2.5407335716989E-03  0.0000000000000E+00
   541  5.4000000000000E+00  2.5034025529740E-03  2.5034743604802E-03  0.0000000000000E+00
   542  5.4100000000000E+00  2.4666921100391E-03  2.4667627339885E-03  0.0000000000000E+00
   543  5.4200000000000E+00  2.4305211344384E-03  2.4305905950906E-03  0.0000000000000E+00
   544  5.4300000000000E+00  2.3948816504662E-03  2.3949499677185E-03  0.0000000000000E+00
   545  5.4400000000000E+00  2.3597658016419E-03  2.3598329950360E-03  0.0000000000000E+00
   546  5.4500000000000E+00  2.3251658489039E-03  2.3252319376327E-03  0.0000000000000E+00
   547  5.4600000000000E+00  2.2910741688327E-03  2.2911391717466E-03  0.0000000000000E+00
   548  5.4700000000000E+00  2.2574832518995E-03  2.2575471875133E-03  0.0000000000000E+00
   549  5.4800000000000E+00  2.2243857007424E-03  2.2244485872409E-03  0.0000000000000E+00
   550  5.4900000000000E+00  2.1917742284676E-03  2.1918360837124E-03  0.0000000000000E+00
   551  5.5000000000000E+00  2.1596416569782E-03  2.1597024985136E-03  0.0000000000000E+00
   552  5.5100000000000E+00  2.1279809153271E-03  2.1280407603855E-03  0.0000000000000E+00
   553  5.5200000000000E+00  2.0967850380949E-03  2.0968439036034E-03  0.0000000000000E+00
   554  5.5300000000000E+00  2.0660471637936E-03  2.0661050663792E-03  0.0000000000000E+00
   555  5.5400000000000E+00  2.0357605332937E-03  2.0358174892889E-03  0.0000000000000E+00
   556  5.5500000000000E+00  2.0059184882754E-03  2.0059745137239E-03  0.0000000000000E+00
   557  5.5600000000000E+00  1.9765144697037E-03  1.9765695803657E-03  0.0000000000000E+00
   558  5.5700000000000E+00  1.9475420163268E-03  1.9475962276841E-03  0.0000000000000E+00
   559  5.5800000000000E+00  1.9189947631969E-03  1.9190480904581E-03  0.0000000000000E+00
   560  5.5900000000000E+00  1.8908664402138E-03  1.8909188983195E-03  0.0000000000000E+00
   561  5.6000000000000E+00  1.8631508706915E-03  1.8632024743191E-03  0.0000000000000E+00
   562  5.6100000000000E+00  1.8358419699450E-03  1.8358927335137E-03  0.0000000000000E+00
   563  5.6200000000000E+00  1.8089337439004E-03  1.8089836815759E-03  0.0000000000000E+00
   564  5.6300000000000E+00  1.7824202877253E-03  1.7824694134244E-03  0.0000000000000E+00
   565  5.6400000000000E+00  1.7562957844805E-03  1.7563441118758E-03  0.0000000000000E+00
   566  5.6500000000000E+00  1.7305545037916E-03  1.7306020463159E-03  0.0000000000000E+00
   567  5.6600000000000E+00  1.7051908005420E-03  1.7052375713928E-03  0.0000000000000E+00
   568  5.6700000000000E+00  1.6801991135851E-03  1.6802451257289E-03  0.0000000000000E+00
   569  5.6800000000000E+00  1.6555739644766E-03  1.6556192306529E-03  0.0000000000000E+00
   570  5.6900000000000E+00  1.6313099562253E-03  1.6313544889513E-03  0.0000000000000E+00
   571  5.7000000000000E+00  1.6074017720648E-03  1.6074455836388E-03  0.0000000000000E+00
   572  5.7100000000000E+00  1.5838441742420E-03  1.5838872767480E-03  0.0000000000000E+00
   573  5.7200000000000E+00  1.5606320028253E-03  1.5606744081365E-03  0.0000000000000E+00
   574  5.7300000000000E+00  1.5377601745308E-03  1.5378018943137E-03  0.0000000000000E+00
   575  5.7400000000000E+00  1.5152236815665E-03  1.5152647272844E-03  0.0000000000000E+00
   576  5.7500000000000E+00  1.4930175904937E-03  1.4930579734107E-03  0.0000000000000E+00
   577  5.7600000000000E+00  1.4711370411066E-03  1.4711767722911E-03  0.0000000000000E+00
   578  5.7700000000000E+00  1.4495772453286E-03  1.4496163356568E-03  0.0000000000000E+00
   579  5.7800000000000E+00  1.4283334861256E-03  1.4283719462850E-03  0.0000000000000E+00
   580  5.7900000000000E+00  1.4074011164354E-03  1.4074389569284E-03  0.0000000000000E+00
   581  5.8000000000000E+00  1.3867755581147E-03  1.3868127892617E-03  0.0000000000000E+00
   582  5.8100000000000E+00  1.3664523009012E-03  1.3664889328440E-03  0.0000000000000E+00
   583  5.8200000000000E+00  1.3464269013916E-03  1.3464629440966E-03  0.0000000000000E+00
   584  5.8300000000000E+00  1.3266949820357E-03  1.3267304452973E-03  0.0000000000000E+00
   585  5.8400000000000E+00  1.3072522301460E-03  1.3072871235894E-03  0.0000000000000E+00
   586  5.8500000000000E+00  1.2880943969219E-03  1.2881287300061E-03  0.0000000000000E+00
   587  5.8600000000000E+00  1.2692172964887E-03  1.2692510785100E-03  0.0000000000000E+00
   588  5.8700000000000E+00  1.2506168049527E-03  1.2506500450471E-03  0.0000000000000E+00
   589  5.8800000000000E+00  1.2322888594689E-03  1.2323215666151E-03  0.0000000000000E+00
   590  5.8900000000000E+00  1.2142294573242E-03  1.2142616403466E-03  0.0000000000000E+00
   591  5.9000000000000E+00  1.1964346550338E-03  1.1964663226052E-03  0.0000000000000E+00
   592  5.9100000000000E+00  1.1789005674530E-03  1.1789317280972E-03  0.0000000000000E+00
   593  5.9200000000000E+00  1.1616233669001E-03  1.1616540289948E-03  0.0000000000000E+00
   594  5.9300000000000E+00  1.1445992822948E-03  1.1446294540739E-03  0.0000000000000E+00
   595  5.9400000000000E+00  1.1278245983092E-03  1.1278542878656E-03  0.0000000000000E+00
   596  5.9500000000000E+00  1.1112956545311E-03  1.1113248698193E-03  0.0000000000000E+00
   597  5.9600000000000E+00  1.0950088446412E-03  1.0950375934794E-03  0.0000000000000E+00
   598  5.9700000000000E+00  1.0789606156015E-03  1.0789889056745E-03  0.0000000000000E+00
   599  5.9800000000000E+00  1.0631474668580E-03  1.0631753057192E-03  0.0000000000000E+00
   600  5.9900000000000E+00  1.0475659495535E-03  1.0475933446274E-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
  Ni 28.00    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    8.00
    4    0    2.00
#
# PSEUDOPOTENTIAL AND OPTIMIZATION
# lmax
    2
#
#   l,   rc,      ep,       ncon, nbas, qcut
    0   1.72647  -4.08136    4    8   6.34031
    1   2.22171  -2.62346    4    8   7.50000
    2   2.00455  -0.32612    4    9   8.13335
#
# LOCAL POTENTIAL
# lloc, lpopt,  rc(5),   dvloc0
    4    5   1.01851      0.00000
#
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
# l, nproj, debl
    0    2   3.87398
    1    2   2.80000
    2    2   1.00000
#
# MODEL CORE CHARGE
# icmod, fcfact, rcfact
    3   3.00000   1.70000
#
# 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):  29 Ha                                                            #
# Ecut (1e-4 Ha/atom accuracy):  34 Ha                                                            #
# Mesh size (1e-3 Ha/atom accuracy, 12th order FD):  0.28 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>