75_Re_15_2.4_2.6_pbe_n_v1.0.psp8

Re    ONCVPSP-4.0.1  r_core=   2.40430   2.58324   2.59874   2.49217
     75.0000     15.0000      220727    zatom,zion,pspd
     8      11   3     4   600     0    pspcod,pspxc,lmax,lloc,mmax,r2well
  5.99000000  4.00000000  0.00000000    rchrg fchrg qchrg
     2     2     2     2     0    nproj
     1     1           extension_switch
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     1  0.0000000000000E+00  4.0982454214174E+01  3.0825120234113E-11 -1.4477595070774E+02  1.6288746053306E-05  1.4368202386208E+03
     2  1.0000000000000E-02  4.0975216015330E+01 -1.4475200557774E+00 -1.4470411904319E+02  1.4364473330431E+01  1.4357037393828E+03
     3  2.0000000000000E-02  4.0953508600892E+01 -2.8936038500863E+00 -1.4448873558042E+02  2.8706645693884E+01  1.4323597347991E+03
     4  3.0000000000000E-02  4.0917353506467E+01 -4.3368173511729E+00 -1.4413013466051E+02  4.3004261741109E+01  1.4267939966497E+03
     5  4.0000000000000E-02  4.0866786587510E+01 -5.7757309821452E+00 -1.4362887276225E+02  5.7235157352418E+01  1.4190179281383E+03
     6  5.0000000000000E-02  4.0801857963731E+01 -7.2089218370139E+00 -1.4298572735950E+02  7.1377305237882E+01  1.4090474928527E+03
     7  6.0000000000000E-02  4.0722631941361E+01 -8.6349758830916E+00 -1.4220169533440E+02  8.5408858138152E+01  1.3969028943236E+03
     8  7.0000000000000E-02  4.0629186913484E+01 -1.0052490145263E+01 -1.4127799094344E+02  9.9308196129133E+01  1.3826088018083E+03
     9  8.0000000000000E-02  4.0521615238628E+01 -1.1460074867671E+01 -1.4021604333332E+02  1.1305396824499E+02  1.3661949179290E+03
    10  9.0000000000000E-02  4.0400023097877E+01 -1.2856355648429E+01 -1.3901749362913E+02  1.2662513697070E+02  1.3476941207601E+03
    11  1.0000000000000E-01  4.0264530330784E+01 -1.4239975543035E+01 -1.3768419159011E+02  1.4000102006806E+02  1.3271443625476E+03
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   544  5.4300000000000E+00  4.1140005434714E-03  4.1143024848959E-03  7.0502302839489E-09
   545  5.4400000000000E+00  4.0521734461602E-03  4.0524708028850E-03  6.7731733502517E-09
   546  5.4500000000000E+00  3.9912793073819E-03  3.9915721505522E-03  6.5070730335071E-09
   547  5.4600000000000E+00  3.9313039426801E-03  3.9315923423021E-03  6.2514930475157E-09
   548  5.4700000000000E+00  3.8722333852636E-03  3.8725174102235E-03  6.0060146084953E-09
   549  5.4800000000000E+00  3.8140538826566E-03  3.8143336007392E-03  5.7702357289241E-09
   550  5.4900000000000E+00  3.7567518933979E-03  3.7570273713051E-03  5.5437705355221E-09
   551  5.5000000000000E+00  3.7003140837905E-03  3.7005853871594E-03  5.3262486182602E-09
   552  5.5100000000000E+00  3.6447273247020E-03  3.6449945181222E-03  5.1173144096345E-09
   553  5.5200000000000E+00  3.5899786884103E-03  3.5902418354417E-03  4.9166265812396E-09
   554  5.5300000000000E+00  3.5360554454993E-03  3.5363146086892E-03  4.7238574691497E-09
   555  5.5400000000000E+00  3.4829450618015E-03  3.4832003027012E-03  4.5386925256640E-09
   556  5.5500000000000E+00  3.4306351953864E-03  3.4308865745678E-03  4.3608297879334E-09
   557  5.5600000000000E+00  3.3791136935941E-03  3.3793612706659E-03  4.1899793698330E-09
   558  5.5700000000000E+00  3.3283685901156E-03  3.3286124237393E-03  4.0258629767733E-09
   559  5.5800000000000E+00  3.2783881021167E-03  3.2786282500222E-03  3.8682134389010E-09
   560  5.5900000000000E+00  3.2291606274051E-03  3.2293971464060E-03  3.7167742612111E-09
   561  5.6000000000000E+00  3.1806747416412E-03  3.1809076876503E-03  3.5712991939840E-09
   562  5.6100000000000E+00  3.1329191955927E-03  3.1331486236362E-03  3.4315518228721E-09
   563  5.6200000000000E+00  3.0858829124287E-03  3.0861088766616E-03  3.2973051703361E-09
   564  5.6300000000000E+00  3.0395549850569E-03  3.0397775387767E-03  3.1683413161237E-09
   565  5.6400000000000E+00  2.9939246735016E-03  2.9941438691627E-03  3.0444510353618E-09
   566  5.6500000000000E+00  2.9489814023206E-03  2.9491972915483E-03  2.9254334473231E-09
   567  5.6600000000000E+00  2.9047147580630E-03  2.9049273916666E-03  2.8110956796823E-09
   568  5.6700000000000E+00  2.8611144867650E-03  2.8613239147518E-03  2.7012525477796E-09
   569  5.6800000000000E+00  2.8181704914853E-03  2.8183767630733E-03  2.5957262464439E-09
   570  5.6900000000000E+00  2.7758728298767E-03  2.7760759935078E-03  2.4943460523408E-09
   571  5.7000000000000E+00  2.7342117117966E-03  2.7344118151492E-03  2.3969480396322E-09
   572  5.7100000000000E+00  2.6931774969537E-03  2.6933745869553E-03  2.3033748096738E-09
   573  5.7200000000000E+00  2.6527606925907E-03  2.6529548154300E-03  2.2134752268861E-09
   574  5.7300000000000E+00  2.6129519512027E-03  2.6131431523417E-03  2.1271041678769E-09
   575  5.7400000000000E+00  2.5737420682912E-03  2.5739303924772E-03  2.0441222816784E-09
   576  5.7500000000000E+00  2.5351219801526E-03  2.5353074714299E-03  1.9643957580495E-09
   577  5.7600000000000E+00  2.4970827617007E-03  2.4972654634215E-03  1.8877961048707E-09
   578  5.7700000000000E+00  2.4596156243222E-03  2.4597955791586E-03  1.8141999353931E-09
   579  5.7800000000000E+00  2.4227119137673E-03  2.4228891637221E-03  1.7434887652586E-09
   580  5.7900000000000E+00  2.3863631080708E-03  2.3865376944881E-03  1.6755488147581E-09
   581  5.8000000000000E+00  2.3505608155060E-03  2.3507327790823E-03  1.6102708207207E-09
   582  5.8100000000000E+00  2.3152967725712E-03  2.3154661533658E-03  1.5475498571266E-09
   583  5.8200000000000E+00  2.2805628420067E-03  2.2807296794517E-03  1.4872851609865E-09
   584  5.8300000000000E+00  2.2463510108415E-03  2.2465153437526E-03  1.4293799656505E-09
   585  5.8400000000000E+00  2.2126533884723E-03  2.2128152550582E-03  1.3737413413993E-09
   586  5.8500000000000E+00  2.1794622047713E-03  2.1796216426437E-03  1.3202800430986E-09
   587  5.8600000000000E+00  2.1467698082228E-03  2.1469268544063E-03  1.2689103619474E-09
   588  5.8700000000000E+00  2.1145686640895E-03  2.1147233550306E-03  1.2195499843691E-09
   589  5.8800000000000E+00  2.0828513526074E-03  2.0830037241845E-03  1.1721198575797E-09
   590  5.8900000000000E+00  2.0516105672086E-03  2.0517606547403E-03  1.1265440588445E-09
   591  5.9000000000000E+00  2.0208391127706E-03  2.0209869510256E-03  1.0827496704665E-09
   592  5.9100000000000E+00  1.9905299038947E-03  1.9906755271002E-03  1.0406666601602E-09
   593  5.9200000000000E+00  1.9606759632105E-03  1.9608194050608E-03  1.0002277668229E-09
   594  5.9300000000000E+00  1.9312704197059E-03  1.9314117133713E-03  9.6136838919333E-10
   595  5.9400000000000E+00  1.9023065070839E-03  1.9024456852189E-03  9.2402647997067E-10
   596  5.9500000000000E+00  1.8737775621453E-03  1.8739146568970E-03  8.8814244488542E-10
   597  5.9600000000000E+00  1.8456770231961E-03  1.8458120662123E-03  8.5365904465183E-10
   598  5.9700000000000E+00  1.8179984284795E-03  1.8181314509166E-03  8.2052130104981E-10
   599  5.9800000000000E+00  1.7907354146327E-03  1.7908664471636E-03  7.8867640699690E-10
   600  5.9900000000000E+00  1.7638817151681E-03  1.7640107879904E-03  7.5807364102360E-10
<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
  Re 75.00   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    5.00
    6    0    2.00
#
# PSEUDOPOTENTIAL AND OPTIMIZATION
# lmax
    3
#
#   l,   rc,      ep,       ncon, nbas, qcut
    0   2.40000  -3.13294    4    7   6.60840
    1   2.58033  -1.72761    4    7   5.36747
    2   2.59000  -0.19723    4    9   5.48864
    3   2.47855   0.15000    4    7   9.88498
#
# LOCAL POTENTIAL
# lloc, lpopt,  rc(5),   dvloc0
    4    5   2.40000      0.00000
#
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
# l, nproj, debl
    0    2   2.91452
    1    2   2.00000
    2    2   1.80000
    3    2   2.90000
#
# MODEL CORE CHARGE
# icmod, fcfact, rcfact
    3   4.00000   1.44000
#
# 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):  13 Ha                                                            #
# Ecut (1e-4 Ha/atom accuracy):  16 Ha                                                            #
# Mesh size (1e-3 Ha/atom accuracy, 12th order FD):  0.42 Bohr                                    #
# Mesh size (1e-4 Ha/atom accuracy, 12th order FD):  0.38 Bohr                                    #
# These are estimates. Actual spacing should always be determined by refining the mesh            #
# (or equivalently increasing Ecut) until desired error is achieved.                              #
# *********************************************************************************************** #
</INFO>