34_Se_16_1.9_2.1_pbe_n_v1.0.psp8

Se    ONCVPSP-4.0.1  r_core=   2.11097   1.87294   2.11097
     34.0000     16.0000      210716    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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     1  0.0000000000000E+00 -1.7331831269920E+01
     2  1.0000000000000E-02 -1.7331785310139E+01
     3  2.0000000000000E-02 -1.7331644951737E+01
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     5  4.0000000000000E-02 -1.7331085335706E+01
     6  5.0000000000000E-02 -1.7330667372486E+01
     7  6.0000000000000E-02 -1.7330158317025E+01
     8  7.0000000000000E-02 -1.7329558887770E+01
     9  8.0000000000000E-02 -1.7328869623034E+01
    10  9.0000000000000E-02 -1.7328090738707E+01
    11  1.0000000000000E-01 -1.7327221973409E+01
    12  1.1000000000000E-01 -1.7326262424422E+01
    13  1.2000000000000E-01 -1.7325210377842E+01
    14  1.3000000000000E-01 -1.7324063136302E+01
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    17  1.6000000000000E-01 -1.7320004948309E+01
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    19  1.8000000000000E-01 -1.7316714598220E+01
    20  1.9000000000000E-01 -1.7314863612295E+01
    21  2.0000000000000E-01 -1.7312857463511E+01
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    27  2.6000000000000E-01 -1.7296507806197E+01
    28  2.7000000000000E-01 -1.7292841315034E+01
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    51  5.0000000000000E-01 -1.7030508918666E+01
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    53  5.2000000000000E-01 -1.6982277122703E+01
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    55  5.4000000000000E-01 -1.6928624648287E+01
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    58  5.7000000000000E-01 -1.6837562930389E+01
    59  5.8000000000000E-01 -1.6804309973861E+01
    60  5.9000000000000E-01 -1.6769582425631E+01
    61  6.0000000000000E-01 -1.6733368868844E+01
    62  6.1000000000000E-01 -1.6695660325969E+01
    63  6.2000000000000E-01 -1.6656450283111E+01
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   465  4.6400000000000E+00  6.7451200840286E-03  6.7454470669348E-03  5.8298838878970E-12
   466  4.6500000000000E+00  6.6296624000783E-03  6.6299839711247E-03  5.4299124781006E-12
   467  4.6600000000000E+00  6.5162240567854E-03  6.5165403083522E-03  5.0574242565406E-12
   468  4.6700000000000E+00  6.4047687553281E-03  6.4050797781550E-03  4.7105277323255E-12
   469  4.6800000000000E+00  6.2952608696998E-03  6.2955667529168E-03  4.3874617744472E-12
   470  4.6900000000000E+00  6.1876654338984E-03  6.1879662650560E-03  4.0865866430326E-12
   471  4.7000000000000E+00  6.0819481293632E-03  6.0822439944613E-03  3.8063756620594E-12
   472  4.7100000000000E+00  5.9780752726496E-03  5.9783662561667E-03  3.5454073271445E-12
   473  4.7200000000000E+00  5.8760138033460E-03  5.8762999882669E-03  3.3023580939688E-12
   474  4.7300000000000E+00  5.7757312722219E-03  5.7760127400660E-03  3.0759956289307E-12
   475  4.7400000000000E+00  5.6771958296034E-03  5.6774726604513E-03  2.8651724579070E-12
   476  4.7500000000000E+00  5.5803762139762E-03  5.5806484864964E-03  2.6688201657532E-12
   477  4.7600000000000E+00  5.4852417408062E-03  5.4855095322814E-03  2.4859439247731E-12
   478  4.7700000000000E+00  5.3917622915754E-03  5.3920256779280E-03  2.3156173847063E-12
   479  4.7800000000000E+00  5.2999083030335E-03  5.3001673588504E-03  2.1569780055056E-12
   480  4.7900000000000E+00  5.2096507566526E-03  5.2099055552100E-03  2.0092226216994E-12
   481  4.8000000000000E+00  5.1209611682868E-03  5.1212117815744E-03  1.8716033313061E-12
   482  4.8100000000000E+00  5.0338115780354E-03  5.0340580767799E-03  1.7434237390448E-12
   483  4.8200000000000E+00  4.9481745402963E-03  4.9484169939846E-03  1.6240353603754E-12
   484  4.8300000000000E+00  4.8640231140142E-03  4.8642615909162E-03  1.5128343169672E-12
   485  4.8400000000000E+00  4.7813308531207E-03  4.7815654203115E-03  1.4092583053926E-12
   486  4.8500000000000E+00  4.7000717971524E-03  4.7003025205342E-03  1.3127836881118E-12
   487  4.8600000000000E+00  4.6202204620555E-03  4.6204474063790E-03  1.2229228372980E-12
   488  4.8700000000000E+00  4.5417518311679E-03  4.5419750600536E-03  1.1392216815107E-12
   489  4.8800000000000E+00  4.4646413463729E-03  4.4648609223313E-03  1.0612573603227E-12
   490  4.8900000000000E+00  4.3888648994257E-03  4.3890808838779E-03  9.8863608478297E-13
   491  4.9000000000000E+00  4.3143988234495E-03  4.3146112767468E-03  9.2099115279544E-13
   492  4.9100000000000E+00  4.2412198845920E-03  4.2414288660354E-03  8.5798105804013E-13
   493  4.9200000000000E+00  4.1693052738459E-03  4.1695108417055E-03  7.9928776603346E-13
   494  4.9300000000000E+00  4.0986325990287E-03  4.0988348105620E-03  7.4461510899444E-13
   495  4.9400000000000E+00  4.0291798769138E-03  4.0293787883842E-03  6.9368726080506E-13
   496  4.9500000000000E+00  3.9609255255170E-03  3.9611211922120E-03  6.4624734746075E-13
   497  4.9600000000000E+00  3.8938483565319E-03  3.8940408327805E-03  6.0205614927301E-13
   498  4.9700000000000E+00  3.8279275679091E-03  3.8281169070993E-03  5.6089087070550E-13
   499  4.9800000000000E+00  3.7631427365815E-03  3.7633289911774E-03  5.2254401994121E-13
   500  4.9900000000000E+00  3.6994738113300E-03  3.6996570328882E-03  4.8682236001584E-13
   501  5.0000000000000E+00  3.6369011057845E-03  3.6370813449708E-03  4.5354591618786E-13
   502  5.0100000000000E+00  3.5754052915634E-03  3.5755825981686E-03  4.2254707214693E-13
   503  5.0200000000000E+00  3.5149673915447E-03  3.5151418145005E-03  3.9366972276656E-13
   504  5.0300000000000E+00  3.4555687732649E-03  3.4557403606592E-03  3.6676847282834E-13
   505  5.0400000000000E+00  3.3971911424484E-03  3.3973599415407E-03  3.4170790767422E-13
   506  5.0500000000000E+00  3.3398165366614E-03  3.3399825938974E-03  3.1836190923735E-13
   507  5.0600000000000E+00  3.2834273190856E-03  3.2835906801120E-03  2.9661300894301E-13
   508  5.0700000000000E+00  3.2280061724153E-03  3.2281668820942E-03  2.7635179886355E-13
   509  5.0800000000000E+00  3.1735360928719E-03  3.1736941952945E-03  2.5747637994716E-13
   510  5.0900000000000E+00  3.1200003843310E-03  3.1201559228317E-03  2.3989183917244E-13
   511  5.1000000000000E+00  3.0673826525662E-03  3.0675356697360E-03  2.2350977389881E-13
   512  5.1100000000000E+00  3.0156667996030E-03  3.0158173373028E-03  2.0824784709426E-13
   513  5.1200000000000E+00  2.9648370181795E-03  2.9649851175533E-03  1.9402936466228E-13
   514  5.1300000000000E+00  2.9148777863167E-03  2.9150234878040E-03  1.8078289101380E-13
   515  5.1400000000000E+00  2.8657738619925E-03  2.8659172053412E-03  1.6844189086011E-13
   516  5.1500000000000E+00  2.8175102779169E-03  2.8176513021953E-03  1.5694438733345E-13
   517  5.1600000000000E+00  2.7700723364089E-03  2.7702110800182E-03  1.4623265109540E-13
   518  5.1700000000000E+00  2.7234456043739E-03  2.7235821050596E-03  1.3625291212334E-13
   519  5.1800000000000E+00  2.6776159083737E-03  2.6777502032374E-03  1.2695508302960E-13
   520  5.1900000000000E+00  2.6325693297938E-03  2.6327014553049E-03  1.1829250747265E-13
   521  5.2000000000000E+00  2.5882922001054E-03  2.5884221921118E-03  1.1022172849505E-13
   522  5.2100000000000E+00  2.5447710962139E-03  2.5448989899534E-03  1.0270226449034E-13
   523  5.2200000000000E+00  2.5019928358998E-03  2.5021186660107E-03  9.5696405461583E-14
   524  5.2300000000000E+00  2.4599444733485E-03  2.4600682738802E-03  8.9169027005192E-14
   525  5.2400000000000E+00  2.4186132947620E-03  2.4187350991855E-03  8.3087408761955E-14
   526  5.2500000000000E+00  2.3779868140569E-03  2.3781066552749E-03  7.7421069612918E-14
   527  5.2600000000000E+00  2.3380527686469E-03  2.3381706790038E-03  7.2141617842175E-14
   528  5.2700000000000E+00  2.2987991153023E-03  2.2989151265942E-03  6.7222604492773E-14
   529  5.2800000000000E+00  2.2602140260905E-03  2.2603281695748E-03  6.2639390096878E-14
   530  5.2900000000000E+00  2.2222858843965E-03  2.2223981908011E-03  5.8369023250386E-14
   531  5.3000000000000E+00  2.1850032810159E-03  2.1851137805488E-03  5.4390123006046E-14
   532  5.3100000000000E+00  2.1483550103242E-03  2.1484637326825E-03  5.0682770679935E-14
   533  5.3200000000000E+00  2.1123300665207E-03  2.1124370408996E-03  4.7228411406950E-14
   534  5.3300000000000E+00  2.0769176399425E-03  2.0770228950442E-03  4.4009759995762E-14
   535  5.3400000000000E+00  2.0421071134488E-03  2.0422106774909E-03  4.1010713017496E-14
   536  5.3500000000000E+00  2.0078880588756E-03  2.0079899595998E-03  3.8216268897916E-14
   537  5.3600000000000E+00  1.9742502335580E-03  1.9743504982381E-03  3.5612452695398E-14
   538  5.3700000000000E+00  1.9411835769167E-03  1.9412822323672E-03  3.3186244618166E-14
   539  5.3800000000000E+00  1.9086782071118E-03  1.9087752796956E-03  3.0925515084948E-14
   540  5.3900000000000E+00  1.8767244177608E-03  1.8768199333971E-03  2.8818964727427E-14
   541  5.4000000000000E+00  1.8453126747162E-03  1.8454066588885E-03  2.6856066238050E-14
   542  5.4100000000000E+00  1.8144336129068E-03  1.8145260906702E-03  2.5027011536671E-14
   543  5.4200000000000E+00  1.7840780332398E-03  1.7841690292286E-03  2.3322663982165E-14
   544  5.4300000000000E+00  1.7542368995591E-03  1.7543264379938E-03  2.1734510982436E-14
   545  5.4400000000000E+00  1.7249013356624E-03  1.7249894403575E-03  2.0254621355524E-14
   546  5.4500000000000E+00  1.6960626223774E-03  1.6961493167480E-03  1.8875606525716E-14
   547  5.4600000000000E+00  1.6677121946900E-03  1.6677975017587E-03  1.7590582669942E-14
   548  5.4700000000000E+00  1.6398416389282E-03  1.6399255813320E-03  1.6393135983681E-14
   549  5.4800000000000E+00  1.6124426900004E-03  1.6125252899975E-03  1.5277291070236E-14
   550  5.4900000000000E+00  1.5855072286854E-03  1.5855885081618E-03  1.4237480899920E-14
   551  5.5000000000000E+00  1.5590272789727E-03  1.5591072594481E-03  1.3268518437271E-14
   552  5.5100000000000E+00  1.5329950054538E-03  1.5330737080887E-03  1.2365570853418E-14
   553  5.5200000000000E+00  1.5074027107647E-03  1.5074801563661E-03  1.1524135746581E-14
   554  5.5300000000000E+00  1.4822428330732E-03  1.4823190421007E-03  1.0740017950353E-14
   555  5.5400000000000E+00  1.4575079436153E-03  1.4575829361873E-03  1.0009308511002E-14
   556  5.5500000000000E+00  1.4331907442803E-03  1.4332645401797E-03  9.3283658032518E-15
   557  5.5600000000000E+00  1.4092840652373E-03  1.4093566839175E-03  8.6937966246457E-15
   558  5.5700000000000E+00  1.3857808626088E-03  1.3858523231991E-03  8.1024392377894E-15
   559  5.5800000000000E+00  1.3626742161887E-03  1.3627445375000E-03  7.5513478997868E-15
   560  5.5900000000000E+00  1.3399573272019E-03  1.3400265277323E-03  7.0377779489585E-15
   561  5.6000000000000E+00  1.3176235161058E-03  1.3176916140457E-03  6.5591718904154E-15
   562  5.6100000000000E+00  1.2956662204343E-03  1.2957332336718E-03  6.1131467323719E-15
   563  5.6200000000000E+00  1.2740789926822E-03  1.2741449388084E-03  5.6974822670446E-15
   564  5.6300000000000E+00  1.2528554982282E-03  1.2529203945421E-03  5.3101096442007E-15
   565  5.6400000000000E+00  1.2319895132968E-03  1.2320533768103E-03  4.9491010200206E-15
   566  5.6500000000000E+00  1.2114749229611E-03  1.2115377704042E-03  4.6126602977281E-15
   567  5.6600000000000E+00  1.1913057191793E-03  1.1913675670045E-03  4.2991137915226E-15
   568  5.6700000000000E+00  1.1714759988696E-03  1.1715368632569E-03  4.0069018795827E-15
   569  5.6800000000000E+00  1.1519799620219E-03  1.1520398588835E-03  3.7345713783672E-15
   570  5.6900000000000E+00  1.1328119098439E-03  1.1328708548285E-03  3.4807682402085E-15
   571  5.7000000000000E+00  1.1139662429411E-03  1.1140242514387E-03  3.2442306703221E-15
   572  5.7100000000000E+00  1.0954374595317E-03  1.0954945466778E-03  3.0237828562944E-15
   573  5.7200000000000E+00  1.0772201536959E-03  1.0772763343758E-03  2.8183292806390E-15
   574  5.7300000000000E+00  1.0593090136546E-03  1.0593643025080E-03  2.6268490324221E-15
   575  5.7400000000000E+00  1.0416988200829E-03  1.0417532315075E-03  2.4483907254146E-15
   576  5.7500000000000E+00  1.0243844444546E-03  1.0244379926107E-03  2.2820679075001E-15
   577  5.7600000000000E+00  1.0073608474163E-03  1.0074135462307E-03  2.1270545274172E-15
   578  5.7700000000000E+00  9.9062307719221E-04  9.9067494036218E-04  1.9825807797538E-15
   579  5.7800000000000E+00  9.7416626801910E-04  9.7421730901608E-04  1.8479293084345E-15
   580  5.7900000000000E+00  9.5798563861026E-04  9.5803587068388E-04  1.7224317007534E-15
   581  5.8000000000000E+00  9.4207649064666E-04  9.4212592682848E-04  1.6054650388604E-15
   582  5.8100000000000E+00  9.2643420729685E-04  9.2648286040401E-04  1.4964487950459E-15
   583  5.8200000000000E+00  9.1105425176555E-04  9.1110213440441E-04  1.3948420600142E-15
   584  5.8300000000000E+00  8.9593216586675E-04  8.9597929043644E-04  1.3001407447308E-15
   585  5.8400000000000E+00  8.8106356862410E-04  8.8110994732005E-04  1.2118750637585E-15
   586  5.8500000000000E+00  8.6644415489773E-04  8.6648979971507E-04  1.1296072284373E-15
   587  5.8600000000000E+00  8.5206969403626E-04  8.5211461677322E-04  1.0529292993778E-15
   588  5.8700000000000E+00  8.3793602855246E-04  8.3798024081369E-04  9.8146108700463E-16
   589  5.8800000000000E+00  8.2403907282409E-04  8.2408258602394E-04  9.1484825698734E-16
   590  5.8900000000000E+00  8.1037481181989E-04  8.1041763718556E-04  8.5276064861106E-16
   591  5.9000000000000E+00  7.9693929984669E-04  7.9698144842143E-04  7.9489056035686E-16
   592  5.9100000000000E+00  7.8372865932064E-04  7.8377014196683E-04  7.4095121817934E-16
   593  5.9200000000000E+00  7.7073907956126E-04  7.7077990696344E-04  6.9067536754590E-16
   594  5.9300000000000E+00  7.5796681560778E-04  7.5800699827565E-04  6.4381396954558E-16
   595  5.9400000000000E+00  7.4540818705590E-04  7.4544773532725E-04  6.0013491509685E-16
   596  5.9500000000000E+00  7.3305957691655E-04  7.3309850096016E-04  5.5942187099537E-16
   597  5.9600000000000E+00  7.2091743049675E-04  7.2095574031518E-04  5.2147325327808E-16
   598  5.9700000000000E+00  7.0897825429893E-04  7.0901595973136E-04  4.8610118676536E-16
   599  5.9800000000000E+00  6.9723861494120E-04  6.9727572566614E-04  4.5313056700680E-16
   600  5.9900000000000E+00  6.8569513809744E-04  6.8573166363541E-04  4.2239819618783E-16
<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
  Se 34.00    5    3       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    4.00
#
# PSEUDOPOTENTIAL AND OPTIMIZATION
# lmax
    2
#
#   l,   rc,      ep,       ncon, nbas, qcut
    0   2.10000  -0.63530    4    7   3.79818
    1   1.87167  -0.23929    4    8   8.10244
    2   2.10000  -1.95230    4    9   7.80331
#
# LOCAL POTENTIAL
# lloc, lpopt,  rc(5),   dvloc0
    4    5   1.77134      0.00000
#
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
# l, nproj, debl
    0    2   4.50000
    1    2   4.50000
    2    2   2.00000
#
# MODEL CORE CHARGE
# icmod, fcfact, rcfact
    3   5.00000   1.40000
#
# LOG DERIVATIVE ANALYSIS
# epsh1, epsh2, depsh
  -12.00   12.00    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):  27 Ha                                                            #
# Ecut (1e-4 Ha/atom accuracy):  30 Ha                                                            #
# Mesh size (1e-3 Ha/atom accuracy, 12th order FD):  0.29 Bohr                                    #
# Mesh size (1e-4 Ha/atom accuracy, 12th order FD):  0.28 Bohr                                    #
# These are estimates. Actual spacing should always be determined by refining the mesh            #
# (or equivalently increasing Ecut) until desired error is achieved.                              #
# *********************************************************************************************** #
</INFO>