45_Rh_17_1.9_2.4_pbe_n_v1.0.psp8

Rh    ONCVPSP-4.0.1  r_core=   1.90848   2.35298   2.10018
     45.0000     17.0000      210715    zatom,zion,pspd
     8      11   2     4   600     0    pspcod,pspxc,lmax,lloc,mmax,r2well
  5.99000000  7.00000000  0.00000000    rchrg fchrg qchrg
     2     2     2     0     0    nproj
     1     1           extension_switch
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   4
     1  0.0000000000000E+00 -3.2606361870671E+01
     2  1.0000000000000E-02 -3.2603938425477E+01
     3  2.0000000000000E-02 -3.2596665610283E+01
     4  3.0000000000000E-02 -3.2584549061339E+01
     5  4.0000000000000E-02 -3.2567595981900E+01
     6  5.0000000000000E-02 -3.2545816430040E+01
     7  6.0000000000000E-02 -3.2519223293346E+01
     8  7.0000000000000E-02 -3.2487832256818E+01
     9  8.0000000000000E-02 -3.2451661764610E+01
    10  9.0000000000000E-02 -3.2410732976259E+01
    11  1.0000000000000E-01 -3.2365069718025E+01
    12  1.1000000000000E-01 -3.2314698430017E+01
    13  1.2000000000000E-01 -3.2259648109884E+01
    14  1.3000000000000E-01 -3.2199950253737E+01
    15  1.4000000000000E-01 -3.2135638795100E+01
    16  1.5000000000000E-01 -3.2066750042553E+01
    17  1.6000000000000E-01 -3.1993322616757E+01
    18  1.7000000000000E-01 -3.1915397387492E+01
    19  1.8000000000000E-01 -3.1833017411244E+01
    20  1.9000000000000E-01 -3.1746227869840E+01
    21  2.0000000000000E-01 -3.1655076010541E+01
    22  2.1000000000000E-01 -3.1559611087882E+01
    23  2.2000000000000E-01 -3.1459884307528E+01
    24  2.3000000000000E-01 -3.1355948772257E+01
    25  2.4000000000000E-01 -3.1247859430165E+01
    26  2.5000000000000E-01 -3.1135673025013E+01
    27  2.6000000000000E-01 -3.1019448048696E+01
    28  2.7000000000000E-01 -3.0899244695585E+01
    29  2.8000000000000E-01 -3.0775124818623E+01
    30  2.9000000000000E-01 -3.0647151886785E+01
    31  3.0000000000000E-01 -3.0515390943757E+01
    32  3.1000000000000E-01 -3.0379908567373E+01
    33  3.2000000000000E-01 -3.0240772829561E+01
    34  3.3000000000000E-01 -3.0098053256496E+01
    35  3.4000000000000E-01 -2.9951820788597E+01
    36  3.5000000000000E-01 -2.9802147740162E+01
    37  3.6000000000000E-01 -2.9649107758385E+01
    38  3.7000000000000E-01 -2.9492775781642E+01
    39  3.8000000000000E-01 -2.9333227996859E+01
    40  3.9000000000000E-01 -2.9170541796084E+01
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   470  4.6900000000000E+00  8.4710368194278E-03  8.4715165406790E-03  1.3519842942658E-17
   471  4.7000000000000E+00  8.3517231162446E-03  8.3521946691327E-03  1.2253322915938E-17
   472  4.7100000000000E+00  8.2341570298785E-03  8.2346205582235E-03  1.1105548217420E-17
   473  4.7200000000000E+00  8.1183116038055E-03  8.1187672487856E-03  1.0065374390407E-17
   474  4.7300000000000E+00  8.0041603244592E-03  8.0046082246620E-03  9.1227058938723E-18
   475  4.7400000000000E+00  7.8916771133822E-03  7.8921174048543E-03  8.2697449557068E-18
   476  4.7500000000000E+00  7.7808363195331E-03  7.7812691358294E-03  7.5000710929462E-18
   477  4.7600000000000E+00  7.6716127117443E-03  7.6720381839758E-03  6.7968767043676E-18
   478  4.7700000000000E+00  7.5639814713206E-03  7.5643997282015E-03  6.1361389458778E-18
   479  4.7800000000000E+00  7.4579181847844E-03  7.4583293526781E-03  5.5233352673080E-18
   480  4.7900000000000E+00  7.3533988367599E-03  7.3538030397239E-03  5.0228308555597E-18
   481  4.8000000000000E+00  7.2503998029909E-03  7.2507971628214E-03  4.7051833571940E-18
   482  4.8100000000000E+00  7.1488978434962E-03  7.1492884797710E-03  4.4336040402095E-18
   483  4.8200000000000E+00  7.0488700958537E-03  7.0492541259747E-03  3.9163199692367E-18
   484  4.8300000000000E+00  6.9502940686108E-03  6.9506716078457E-03  2.8545374976821E-18
   485  4.8400000000000E+00  6.8531476348239E-03  6.8535187963468E-03  1.4779114570876E-18
   486  4.8500000000000E+00  6.7574090257179E-03  6.7577739206492E-03  2.4960699966789E-19
   487  4.8600000000000E+00  6.6630568244647E-03  6.6634155619104E-03 -3.0410837710195E-19
   488  4.8700000000000E+00  6.5700699600833E-03  6.5704226471727E-03 -3.0628994426967E-19
   489  4.8800000000000E+00  6.4784277014503E-03  6.4787744433745E-03 -4.9853961641737E-20
   490  4.8900000000000E+00  6.3881096514252E-03  6.3884505514728E-03  6.8058080730529E-20
   491  4.9000000000000E+00  6.2990957410871E-03  6.2994309006811E-03  6.9778588083008E-20
   492  4.9100000000000E+00  6.2113662240768E-03  6.2116957428095E-03  7.5325771421548E-21
   493  4.9200000000000E+00  6.1249016710454E-03  6.1252256467132E-03 -8.2902244080843E-21
   494  4.9300000000000E+00  6.0396829642091E-03  6.0400014928462E-03 -8.2522808469121E-21
   495  4.9400000000000E+00  5.9556912920010E-03  5.9560044679131E-03 -4.0820814933271E-22
   496  4.9500000000000E+00  5.8729081438248E-03  5.8732160596211E-03  2.8966355241183E-23
   497  4.9600000000000E+00  5.7913153049070E-03  5.7916180515326E-03  2.5614253471122E-23
   498  4.9700000000000E+00  5.7108948512411E-03  5.7111925180083E-03  2.2650212779774E-23
   499  4.9800000000000E+00  5.6316291446268E-03  5.6319218192454E-03  2.0038820098311E-23
   500  4.9900000000000E+00  5.5535008278025E-03  5.5537885964102E-03  1.7722319348976E-23
   501  5.0000000000000E+00  5.4764928196639E-03  5.4767757668558E-03  1.5661778572896E-23
   502  5.0100000000000E+00  5.4005883105718E-03  5.4008665194292E-03  1.3761998277723E-23
   503  5.0200000000000E+00  5.3257707577485E-03  5.3260443098672E-03  1.2147185777050E-23
   504  5.0300000000000E+00  5.2520238807540E-03  5.2522928562722E-03  1.0834328548566E-23
   505  5.0400000000000E+00  5.1793316570468E-03  5.1795961346722E-03  9.9822009480042E-24
   506  5.0500000000000E+00  5.1076783176279E-03  5.1079383746647E-03  8.9816821670565E-24
   507  5.0600000000000E+00  5.0370483427603E-03  5.0373040551348E-03  7.4914057896868E-24
   508  5.0700000000000E+00  4.9674264577675E-03  4.9676779000542E-03  4.9484812899451E-24
   509  5.0800000000000E+00  4.8987976289107E-03  4.8990448743575E-03  2.2670643932688E-24
   510  5.0900000000000E+00  4.8311470593369E-03  4.8313901798894E-03  8.0221820217623E-26
   511  5.1000000000000E+00  4.7644601851016E-03  4.7646992514276E-03 -6.7050836943985E-25
   512  5.1100000000000E+00  4.6987226712655E-03  4.6989577527786E-03 -5.6913060246481E-25
   513  5.1200000000000E+00  4.6339204080578E-03  4.6341515729407E-03 -5.6060730180548E-26
   514  5.1300000000000E+00  4.5700395071105E-03  4.5702668223375E-03  1.4032866755855E-25
   515  5.1400000000000E+00  4.5070662977610E-03  4.5072898291208E-03  1.4265624789732E-25
   516  5.1500000000000E+00  4.4449873234194E-03  4.4452071355367E-03  2.5117345819366E-26
   517  5.1600000000000E+00  4.3837893380007E-03  4.3840054943579E-03 -1.5814561315180E-26
   518  5.1700000000000E+00  4.3234593024233E-03  4.3236718653813E-03 -1.8412532949682E-26
   519  5.1800000000000E+00  4.2639843811665E-03  4.2641934119856E-03 -4.8932486654216E-27
   520  5.1900000000000E+00  4.2053519388912E-03  4.2055574977514E-03  0.0000000000000E+00
   521  5.2000000000000E+00  4.1475495371214E-03  4.1477516831422E-03  0.0000000000000E+00
   522  5.2100000000000E+00  4.0905649309831E-03  4.0907637222426E-03  0.0000000000000E+00
   523  5.2200000000000E+00  4.0343860660004E-03  4.0345815595552E-03  0.0000000000000E+00
   524  5.2300000000000E+00  3.9790010749516E-03  3.9791933268549E-03  0.0000000000000E+00
   525  5.2400000000000E+00  3.9243982747774E-03  3.9245873400976E-03  0.0000000000000E+00
   526  5.2500000000000E+00  3.8705661635449E-03  3.8707520963836E-03  0.0000000000000E+00
   527  5.2600000000000E+00  3.8174934174656E-03  3.8176762709755E-03  0.0000000000000E+00
   528  5.2700000000000E+00  3.7651688879660E-03  3.7653487143679E-03  0.0000000000000E+00
   529  5.2800000000000E+00  3.7135815988079E-03  3.7137584494079E-03  0.0000000000000E+00
   530  5.2900000000000E+00  3.6627207432611E-03  3.6628946684673E-03  0.0000000000000E+00
   531  5.3000000000000E+00  3.6125756813257E-03  3.6127467306646E-03  0.0000000000000E+00
   532  5.3100000000000E+00  3.5631359370009E-03  3.5633041591334E-03  0.0000000000000E+00
   533  5.3200000000000E+00  3.5143911956038E-03  3.5145566383407E-03  0.0000000000000E+00
   534  5.3300000000000E+00  3.4663313011343E-03  3.4664940114522E-03  0.0000000000000E+00
   535  5.3400000000000E+00  3.4189462536850E-03  3.4191062777414E-03  0.0000000000000E+00
   536  5.3500000000000E+00  3.3722262068971E-03  3.3723835900447E-03  0.0000000000000E+00
   537  5.3600000000000E+00  3.3261614654608E-03  3.3263162522629E-03  0.0000000000000E+00
   538  5.3700000000000E+00  3.2807424826582E-03  3.2808947169023E-03  0.0000000000000E+00
   539  5.3800000000000E+00  3.2359598579485E-03  3.2361095826608E-03  0.0000000000000E+00
   540  5.3900000000000E+00  3.1918043345971E-03  3.1919515920560E-03  0.0000000000000E+00
   541  5.4000000000000E+00  3.1482667973430E-03  3.1484116290930E-03  0.0000000000000E+00
   542  5.4100000000000E+00  3.1053382701081E-03  3.1054807169724E-03  0.0000000000000E+00
   543  5.4200000000000E+00  3.0630099137456E-03  3.0631500158397E-03  0.0000000000000E+00
   544  5.4300000000000E+00  3.0212730238277E-03  3.0214108205718E-03  0.0000000000000E+00
   545  5.4400000000000E+00  2.9801190284695E-03  2.9802545586013E-03  0.0000000000000E+00
   546  5.4500000000000E+00  2.9395394861928E-03  2.9396727877796E-03  0.0000000000000E+00
   547  5.4600000000000E+00  2.8995260838251E-03  2.8996571942758E-03  0.0000000000000E+00
   548  5.4700000000000E+00  2.8600706344345E-03  2.8601995905115E-03  0.0000000000000E+00
   549  5.4800000000000E+00  2.8211650753000E-03  2.8212919131309E-03  0.0000000000000E+00
   550  5.4900000000000E+00  2.7828014659181E-03  2.7829262210070E-03  0.0000000000000E+00
   551  5.5000000000000E+00  2.7449719860407E-03  2.7450946932792E-03  0.0000000000000E+00
   552  5.5100000000000E+00  2.7076689337481E-03  2.7077896274267E-03  0.0000000000000E+00
   553  5.5200000000000E+00  2.6708847235555E-03  2.6710034373738E-03  0.0000000000000E+00
   554  5.5300000000000E+00  2.6346118845501E-03  2.6347286516278E-03  0.0000000000000E+00
   555  5.5400000000000E+00  2.5988430585600E-03  2.5989579114470E-03  0.0000000000000E+00
   556  5.5500000000000E+00  2.5635709983558E-03  2.5636839690426E-03  0.0000000000000E+00
   557  5.5600000000000E+00  2.5287885658814E-03  2.5288996858087E-03  0.0000000000000E+00
   558  5.5700000000000E+00  2.4944887305141E-03  2.4945980305831E-03  0.0000000000000E+00
   559  5.5800000000000E+00  2.4606645673559E-03  2.4607720779374E-03  0.0000000000000E+00
   560  5.5900000000000E+00  2.4273092555528E-03  2.4274150064970E-03  0.0000000000000E+00
   561  5.6000000000000E+00  2.3944160766417E-03  2.3945200972873E-03  0.0000000000000E+00
   562  5.6100000000000E+00  2.3619784129263E-03  2.3620807321095E-03  0.0000000000000E+00
   563  5.6200000000000E+00  2.3299897458804E-03  2.3300903919440E-03  0.0000000000000E+00
   564  5.6300000000000E+00  2.2984436545770E-03  2.2985426553789E-03  0.0000000000000E+00
   565  5.6400000000000E+00  2.2673338141442E-03  2.2674311970664E-03  0.0000000000000E+00
   566  5.6500000000000E+00  2.2366539942479E-03  2.2367497862045E-03  0.0000000000000E+00
   567  5.6600000000000E+00  2.2063980575992E-03  2.2064922850449E-03  0.0000000000000E+00
   568  5.6700000000000E+00  2.1765599584863E-03  2.1766526474244E-03  0.0000000000000E+00
   569  5.6800000000000E+00  2.1471337413314E-03  2.1472249173219E-03  0.0000000000000E+00
   570  5.6900000000000E+00  2.1181135392730E-03  2.1182032274404E-03  0.0000000000000E+00
   571  5.7000000000000E+00  2.0894935727696E-03  2.0895817978104E-03  0.0000000000000E+00
   572  5.7100000000000E+00  2.0612681482278E-03  2.0613549344182E-03  0.0000000000000E+00
   573  5.7200000000000E+00  2.0334316566537E-03  2.0335170278571E-03  0.0000000000000E+00
   574  5.7300000000000E+00  2.0059785723265E-03  2.0060625520005E-03  0.0000000000000E+00
   575  5.7400000000000E+00  1.9789034514929E-03  1.9789860626966E-03  0.0000000000000E+00
   576  5.7500000000000E+00  1.9522009310850E-03  1.9522821964860E-03  0.0000000000000E+00
   577  5.7600000000000E+00  1.9258657274589E-03  1.9259456693402E-03  0.0000000000000E+00
   578  5.7700000000000E+00  1.8998926351533E-03  1.8999712754197E-03  0.0000000000000E+00
   579  5.7800000000000E+00  1.8742765256692E-03  1.8743538858546E-03  0.0000000000000E+00
   580  5.7900000000000E+00  1.8490123462710E-03  1.8490884475443E-03  0.0000000000000E+00
   581  5.8000000000000E+00  1.8240951188055E-03  1.8241699819772E-03  0.0000000000000E+00
   582  5.8100000000000E+00  1.7995199385411E-03  1.7995935840696E-03  0.0000000000000E+00
   583  5.8200000000000E+00  1.7752819730268E-03  1.7753544210243E-03  0.0000000000000E+00
   584  5.8300000000000E+00  1.7513764609691E-03  1.7514477312082E-03  0.0000000000000E+00
   585  5.8400000000000E+00  1.7277987111280E-03  1.7278688230471E-03  0.0000000000000E+00
   586  5.8500000000000E+00  1.7045441012302E-03  1.7046130739396E-03  0.0000000000000E+00
   587  5.8600000000000E+00  1.6816080769021E-03  1.6816759291895E-03  0.0000000000000E+00
   588  5.8700000000000E+00  1.6589861506179E-03  1.6590529009542E-03  0.0000000000000E+00
   589  5.8800000000000E+00  1.6366739006664E-03  1.6367395672112E-03  0.0000000000000E+00
   590  5.8900000000000E+00  1.6146669701346E-03  1.6147315707415E-03  0.0000000000000E+00
   591  5.9000000000000E+00  1.5929610659079E-03  1.5930246181298E-03  0.0000000000000E+00
   592  5.9100000000000E+00  1.5715519576858E-03  1.5716144787804E-03  0.0000000000000E+00
   593  5.9200000000000E+00  1.5504354770148E-03  1.5504969839494E-03  0.0000000000000E+00
   594  5.9300000000000E+00  1.5296075163368E-03  1.5296680257935E-03  0.0000000000000E+00
   595  5.9400000000000E+00  1.5090640280525E-03  1.5091235564331E-03  0.0000000000000E+00
   596  5.9500000000000E+00  1.4888010236005E-03  1.4888595870312E-03  0.0000000000000E+00
   597  5.9600000000000E+00  1.4688145725508E-03  1.4688721868874E-03  0.0000000000000E+00
   598  5.9700000000000E+00  1.4491008017147E-03  1.4491574825467E-03  0.0000000000000E+00
   599  5.9800000000000E+00  1.4296558942664E-03  1.4297116569221E-03  0.0000000000000E+00
   600  5.9900000000000E+00  1.4104760888815E-03  1.4105309484322E-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
  Rh 45.00    6    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    8.00
    5    0    1.00
#
# PSEUDOPOTENTIAL AND OPTIMIZATION
# lmax
    2
#
#   l,   rc,      ep,       ncon, nbas, qcut
    0   1.90000   0.00000    4    8   7.20000
    1   2.35000   0.00000    4    8   7.20000
    2   2.10000   0.00000    4    8   6.90000
#
# LOCAL POTENTIAL
# lloc, lpopt,  rc(5),   dvloc0
    4    5   1.10000      0.00000
#
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
# l, nproj, debl
    0    2   2.50000
    1    2   2.50000
    2    2   2.50000
#
# MODEL CORE CHARGE
# icmod, fcfact, rcfact
    3   7.00000   1.23000
#
# LOG DERIVATIVE ANALYSIS
# epsh1, epsh2, depsh
  -10.00    5.00    0.02
#
# OUTPUT GRID
# rlmax, drl
    6.00    0.01
#
# 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):  21 Ha                                                            #
# Ecut (1e-4 Ha/atom accuracy):  25 Ha                                                            #
# Mesh size (1e-3 Ha/atom accuracy, 12th order FD):  0.33 Bohr                                    #
# Mesh size (1e-4 Ha/atom accuracy, 12th order FD):  0.31 Bohr                                    #
# These are estimates. Actual spacing should always be determined by refining the mesh            #
# (or equivalently increasing Ecut) until desired error is achieved.                              #
# *********************************************************************************************** #
</INFO>