17_Cl_7_1.9_1.9_pbe_n_v1.0.psp8

Cl    ONCVPSP-4.0.1  r_core=   1.90538   1.87149   1.90538
     17.0000      7.0000      220124    zatom,zion,pspd
     8      11   2     4   600     0    pspcod,pspxc,lmax,lloc,mmax,r2well
  5.99000000  8.00000000  0.00000000    rchrg fchrg qchrg
     2     2     2     0     0    nproj
     1     1           extension_switch
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   193  1.9200000000000E+00  1.2190086015713E-05 -3.6438410387526E-05
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   4
     1  0.0000000000000E+00 -7.4359870059422E+00
     2  1.0000000000000E-02 -7.4358589099596E+00
     3  2.0000000000000E-02 -7.4354742796398E+00
     4  3.0000000000000E-02 -7.4348339967359E+00
     5  4.0000000000000E-02 -7.4339392045936E+00
     6  5.0000000000000E-02 -7.4327914862414E+00
     7  6.0000000000000E-02 -7.4313928473695E+00
     8  7.0000000000000E-02 -7.4297456947563E+00
     9  8.0000000000000E-02 -7.4278528106166E+00
    10  9.0000000000000E-02 -7.4257173232325E+00
    11  1.0000000000000E-01 -7.4233426743230E+00
    12  1.1000000000000E-01 -7.4207325836099E+00
    13  1.2000000000000E-01 -7.4178910111142E+00
    14  1.3000000000000E-01 -7.4148221176783E+00
    15  1.4000000000000E-01 -7.4115302242125E+00
    16  1.5000000000000E-01 -7.4080197702608E+00
    17  1.6000000000000E-01 -7.4042952722848E+00
    18  1.7000000000000E-01 -7.4003612821979E+00
    19  1.8000000000000E-01 -7.3962223465976E+00
    20  1.9000000000000E-01 -7.3918829670465E+00
    21  2.0000000000000E-01 -7.3873475618176E+00
    22  2.1000000000000E-01 -7.3826204293443E+00
    23  2.2000000000000E-01 -7.3777057137014E+00
    24  2.3000000000000E-01 -7.3726073722445E+00
    25  2.4000000000000E-01 -7.3673291456195E+00
    26  2.5000000000000E-01 -7.3618745302040E+00
    27  2.6000000000000E-01 -7.3562467530425E+00
    28  2.7000000000000E-01 -7.3504487492825E+00
    29  2.8000000000000E-01 -7.3444831420639E+00
    30  2.9000000000000E-01 -7.3383522248049E+00
    31  3.0000000000000E-01 -7.3320579457627E+00
    32  3.1000000000000E-01 -7.3256018947583E+00
    33  3.2000000000000E-01 -7.3189852919077E+00
    34  3.3000000000000E-01 -7.3122089781924E+00
    35  3.4000000000000E-01 -7.3052734076866E+00
    36  3.5000000000000E-01 -7.2981786413174E+00
    37  3.6000000000000E-01 -7.2909243419159E+00
    38  3.7000000000000E-01 -7.2835097704388E+00
    39  3.8000000000000E-01 -7.2759337832305E+00
    40  3.9000000000000E-01 -7.2681948301216E+00
    41  4.0000000000000E-01 -7.2602909533161E+00
    42  4.1000000000000E-01 -7.2522197869831E+00
    43  4.2000000000000E-01 -7.2439785574407E+00
    44  4.3000000000000E-01 -7.2355640839278E+00
    45  4.4000000000000E-01 -7.2269727800051E+00
    46  4.5000000000000E-01 -7.2182006555704E+00
    47  4.6000000000000E-01 -7.2092433195348E+00
    48  4.7000000000000E-01 -7.2000959833485E+00
    49  4.8000000000000E-01 -7.1907534653096E+00
    50  4.9000000000000E-01 -7.1812101960638E+00
    51  5.0000000000000E-01 -7.1714602250854E+00
    52  5.1000000000000E-01 -7.1614972287112E+00
    53  5.2000000000000E-01 -7.1513145193615E+00
    54  5.3000000000000E-01 -7.1409050567462E+00
    55  5.4000000000000E-01 -7.1302614603770E+00
    56  5.5000000000000E-01 -7.1193760241342E+00
    57  5.6000000000000E-01 -7.1082407325043E+00
    58  5.7000000000000E-01 -7.0968472784940E+00
    59  5.8000000000000E-01 -7.0851870831715E+00
    60  5.9000000000000E-01 -7.0732513164991E+00
    61  6.0000000000000E-01 -7.0610309191979E+00
    62  6.1000000000000E-01 -7.0485166251436E+00
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   457  4.5600000000000E+00  3.3971434085464E-03  3.3975045587249E-03  1.1508783971411E-13
   458  4.5700000000000E+00  3.3305070040343E-03  3.3308614552026E-03  1.0631450431983E-13
   459  4.5800000000000E+00  3.2651999499741E-03  3.2655478286307E-03  9.8210883229787E-14
   460  4.5900000000000E+00  3.2011951446392E-03  3.2015365748376E-03  9.0725780598284E-14
   461  4.6000000000000E+00  3.1384660544084E-03  3.1388011578056E-03  8.3811918223968E-14
   462  4.6100000000000E+00  3.0769867014550E-03  3.0773155973593E-03  7.7425639713788E-14
   463  4.6200000000000E+00  3.0167316517034E-03  3.0170544571212E-03  7.1526628965027E-14
   464  4.6300000000000E+00  2.9576760030617E-03  2.9579928327430E-03  6.6077654537714E-14
   465  4.6400000000000E+00  2.8997953739199E-03  2.9001063404036E-03  6.1044335857943E-14
   466  4.6500000000000E+00  2.8430658918992E-03  2.8433711055567E-03  5.6394921423065E-14
   467  4.6600000000000E+00  2.7874641828598E-03  2.7877637519380E-03  5.2100088923263E-14
   468  4.6700000000000E+00  2.7329673601531E-03  2.7332613908165E-03  4.8132759844683E-14
   469  4.6800000000000E+00  2.6795530141106E-03  2.6798416104825E-03  4.4467925475273E-14
   470  4.6900000000000E+00  2.6271992017737E-03  2.6274824659769E-03  4.1082490264551E-14
   471  4.7000000000000E+00  2.5758844368492E-03  2.5761624690453E-03  3.7955124787430E-14
   472  4.7100000000000E+00  2.5255876798876E-03  2.5258605783157E-03  3.5066129333753E-14
   473  4.7200000000000E+00  2.4762883286863E-03  2.4765561897011E-03  3.2397311088137E-14
   474  4.7300000000000E+00  2.4279662089006E-03  2.4282291270097E-03  2.9931867502295E-14
   475  4.7400000000000E+00  2.3806015648649E-03  2.3808596327648E-03  2.7654279387096E-14
   476  4.7500000000000E+00  2.3341750506236E-03  2.3344283592359E-03  2.5550214552799E-14
   477  4.7600000000000E+00  2.2886677211533E-03  2.2889163596591E-03  2.3606435256010E-14
   478  4.7700000000000E+00  2.2440610237840E-03  2.2443050796588E-03  2.1810714730745E-14
   479  4.7800000000000E+00  2.2003367898143E-03  2.2005763488608E-03  2.0151760925265E-14
   480  4.7900000000000E+00  2.1574772263043E-03  2.1577123726859E-03  1.8619143696486E-14
   481  4.8000000000000E+00  2.1154649080571E-03  2.1156957243295E-03  1.7203229346501E-14
   482  4.8100000000000E+00  2.0742827697766E-03  2.0745093369199E-03  1.5895120259427E-14
   483  4.8200000000000E+00  2.0339140983957E-03  2.0341364958449E-03  1.4686597691684E-14
   484  4.8300000000000E+00  1.9943425255771E-03  1.9945608312525E-03  1.3570070389960E-14
   485  4.8400000000000E+00  1.9555520203806E-03  1.9557663107174E-03  1.2538526813702E-14
   486  4.8500000000000E+00  1.9175268820872E-03  1.9177372320647E-03  1.1585490185292E-14
   487  4.8600000000000E+00  1.8802517331875E-03  1.8804582163572E-03  1.0704978144995E-14
   488  4.8700000000000E+00  1.8437115125213E-03  1.8439142010353E-03  9.8914649398315E-15
   489  4.8800000000000E+00  1.8078914685669E-03  1.8080904332048E-03  9.1398461044578E-15
   490  4.8900000000000E+00  1.7727771528824E-03  1.7729724630783E-03  8.4454067694827E-15
   491  4.9000000000000E+00  1.7383544136876E-03  1.7385461375562E-03  7.8037917464748E-15
   492  4.9100000000000E+00  1.7046093895860E-03  1.7047975939483E-03  7.2109777707170E-15
   493  4.9200000000000E+00  1.6715285034292E-03  1.6717132538378E-03  6.6632485965618E-15
   494  4.9300000000000E+00  1.6390984563113E-03  1.6392798170751E-03  6.1571713396202E-15
   495  4.9400000000000E+00  1.6073062216954E-03  1.6074842559036E-03  5.6895746554753E-15
   496  4.9500000000000E+00  1.5761390396719E-03  1.5763138092177E-03  5.2575291604132E-15
   497  4.9600000000000E+00  1.5455844113386E-03  1.5457559769427E-03  4.8583287319175E-15
   498  4.9700000000000E+00  1.5156300933037E-03  1.5157985145368E-03  4.4894733466954E-15
   499  4.9800000000000E+00  1.4862640923130E-03  1.4864294276182E-03  4.1486536815656E-15
   500  4.9900000000000E+00  1.4574746599890E-03  1.4576369667036E-03  3.8337363423294E-15
   501  5.0000000000000E+00  1.4292502876863E-03  1.4294096220632E-03  3.5427503593159E-15
   502  5.0100000000000E+00  1.4015797014618E-03  1.4017361186907E-03  3.2738750707108E-15
   503  5.0200000000000E+00  1.3744518571504E-03  1.3746054113779E-03  3.0254284629570E-15
   504  5.0300000000000E+00  1.3478559355481E-03  1.3480066798986E-03  2.7958565380057E-15
   505  5.0400000000000E+00  1.3217813377039E-03  1.3219293242984E-03  2.5837237750161E-15
   506  5.0500000000000E+00  1.2962176803080E-03  1.2963629602844E-03  2.3877039344578E-15
   507  5.0600000000000E+00  1.2711547911827E-03  1.2712974147142E-03  2.2065716807749E-15
   508  5.0700000000000E+00  1.2465827048727E-03  1.2467227211866E-03  2.0391950700017E-15
   509  5.0800000000000E+00  1.2224916583275E-03  1.2226291157234E-03  1.8845283038552E-15
   510  5.0900000000000E+00  1.1988720866776E-03  1.1990070325452E-03  1.7416051244907E-15
   511  5.1000000000000E+00  1.1757146191050E-03  1.1758470999417E-03  1.6095328943636E-15
   512  5.1100000000000E+00  1.1530100747991E-03  1.1531401362273E-03  1.4874868930284E-15
   513  5.1200000000000E+00  1.1307494590005E-03  1.1308771457842E-03  1.3747051049191E-15
   514  5.1300000000000E+00  1.1089239591329E-03  1.1090493151942E-03  1.2704835509115E-15
   515  5.1400000000000E+00  1.0875249410143E-03  1.0876480094497E-03  1.1741718049842E-15
   516  5.1500000000000E+00  1.0665439451510E-03  1.0666647682471E-03  1.0851688775865E-15
   517  5.1600000000000E+00  1.0459726831130E-03  1.0460913023624E-03  1.0029195317975E-15
   518  5.1700000000000E+00  1.0258030339852E-03  1.0259194901013E-03  9.2691076369036E-16
   519  5.1800000000000E+00  1.0060270408938E-03  1.0061413738260E-03  8.5666854879347E-16
   520  5.1900000000000E+00  9.8663690761053E-04  9.8674915655853E-04  7.9175492988914E-16
   521  5.2000000000000E+00  9.6762499522653E-04  9.6773519865511E-04  7.3176525976966E-16
   522  5.2100000000000E+00  9.4898381889754E-04  9.4909201455041E-04  6.7657760644730E-16
   523  5.2200000000000E+00  9.3070604466052E-04  9.3081226957411E-04  6.2567187256048E-16
   524  5.2300000000000E+00  9.1278448631723E-04  9.1288877683423E-04  5.7814071797945E-16
   525  5.2400000000000E+00  8.9521210238276E-04  8.9531449416537E-04  5.3231799958754E-16
   526  5.2500000000000E+00  8.7798199310130E-04  8.7808252114423E-04  4.8838611666717E-16
   527  5.2600000000000E+00  8.6108739752534E-04  8.6118609616855E-04  4.5178599939560E-16
   528  5.2700000000000E+00  8.4452169065464E-04  8.4461859359582E-04  4.2586697967350E-16
   529  5.2800000000000E+00  8.2827838063808E-04  8.2837352094492E-04  4.1199385727203E-16
   530  5.2900000000000E+00  8.1235110603581E-04  8.1244451615797E-04  3.8489298810297E-16
   531  5.3000000000000E+00  7.9673363313632E-04  7.9682534491722E-04  3.2974644766033E-16
   532  5.3100000000000E+00  7.8141985333223E-04  7.8150989802060E-04  2.2414735726930E-16
   533  5.3200000000000E+00  7.6640378055363E-04  7.6649218881480E-04  1.0898927566450E-16
   534  5.3300000000000E+00  7.5167954875162E-04  7.5176635067864E-04  1.1159399092062E-17
   535  5.3400000000000E+00  7.3724140943718E-04  7.3732663456168E-04 -2.8180674013423E-17
   536  5.3500000000000E+00  7.2308372927385E-04  7.2316740657674E-04 -2.8158948879984E-17
   537  5.3600000000000E+00  7.0920098771782E-04  7.0928314563971E-04 -7.4492244108295E-18
   538  5.3700000000000E+00  6.9558777470908E-04  6.9566844116055E-04  5.7734220171739E-18
   539  5.3800000000000E+00  6.8223878841294E-04  6.8231799078460E-04  7.7971750214868E-18
   540  5.3900000000000E+00  6.6914883300691E-04  6.6922659817928E-04  3.9059423999337E-18
   541  5.4000000000000E+00  6.5631281651431E-04  6.5638917086745E-04  7.1140930026237E-20
   542  5.4100000000000E+00  6.4372574868488E-04  6.4380071810789E-04 -4.2178199098857E-19
   543  5.4200000000000E+00  6.3138273891925E-04  6.3145634881958E-04 -1.5864217536172E-19
   544  5.4300000000000E+00  6.1927899423577E-04  6.1935126954832E-04  3.7957006486934E-19
   545  5.4400000000000E+00  6.0740981728128E-04  6.0748078247735E-04  3.4703942611547E-19
   546  5.4500000000000E+00  5.9577060438447E-04  5.9584028348055E-04  3.1729849097897E-19
   547  5.4600000000000E+00  5.8435684364734E-04  5.8442526021366E-04  2.9010787742278E-19
   548  5.4700000000000E+00  5.7316411307796E-04  5.7323129024698E-04  2.6524871763721E-19
   549  5.4800000000000E+00  5.6218807876420E-04  5.6225403923881E-04  2.4252100965726E-19
   550  5.4900000000000E+00  5.5142449308205E-04  5.5148925914375E-04  2.2174189211823E-19
   551  5.5000000000000E+00  5.4086919294312E-04  5.4093278645993E-04  2.0274417493715E-19
   552  5.5100000000000E+00  5.3051809807979E-04  5.3058054051406E-04  1.8537505308810E-19
   553  5.5200000000000E+00  5.2036720936431E-04  5.2042852178039E-04  1.6949483982750E-19
   554  5.5300000000000E+00  5.1041260716309E-04  5.1047281023480E-04  1.5497581594346E-19
   555  5.5400000000000E+00  5.0065044972628E-04  5.0070956374428E-04  1.4170122779094E-19
   556  5.5500000000000E+00  4.9107697161070E-04  4.9113501648972E-04  1.2956436402869E-19
   557  5.5600000000000E+00  4.8168848213414E-04  4.8174547742005E-04  1.1846765387512E-19
   558  5.5700000000000E+00  4.7248136386275E-04  4.7253732873949E-04  1.0832188416203E-19
   559  5.5800000000000E+00  4.6345207113124E-04  4.6350702442764E-04  9.9045530015799E-20
   560  5.5900000000000E+00  4.5459712859081E-04  4.5465108878725E-04  9.0564045817314E-20
   561  5.6000000000000E+00  4.4591312978872E-04  4.4596611502373E-04  8.2809269510973E-20
   562  5.6100000000000E+00  4.3739673577842E-04  4.3744876385502E-04  7.5718903822557E-20
   563  5.6200000000000E+00  4.2904467375640E-04  4.2909576214849E-04  6.9235994337729E-20
   564  5.6300000000000E+00  4.2085373572786E-04  4.2090390158633E-04  6.3322562834814E-20
   565  5.6400000000000E+00  4.1282077720058E-04  4.1287003735941E-04  5.7929776238747E-20
   566  5.6500000000000E+00  4.0494271590577E-04  4.0499108688797E-04  5.2971014090013E-20
   567  5.6600000000000E+00  3.9721653054408E-04  3.9726402856750E-04  4.8401041265980E-20
   568  5.6700000000000E+00  3.8963925955807E-04  3.8968590054115E-04  4.3956028021511E-20
   569  5.6800000000000E+00  3.8220799993174E-04  3.8225379949911E-04  4.0063579339817E-20
   570  5.6900000000000E+00  3.7491990601174E-04  3.7496487949971E-04  3.6828222761854E-20
   571  5.7000000000000E+00  3.6777218835441E-04  3.6781635081640E-04  3.4697261245338E-20
   572  5.7100000000000E+00  3.6076211259727E-04  3.6080547880905E-04  3.2841868534770E-20
   573  5.7200000000000E+00  3.5388699835249E-04  3.5392958281746E-04  2.9947356471420E-20
   574  5.7300000000000E+00  3.4714421812311E-04  3.4718603507730E-04  2.4972094168047E-20
   575  5.7400000000000E+00  3.4053119624193E-04  3.4057225965907E-04  1.7003111757856E-20
   576  5.7500000000000E+00  3.3404540783301E-04  3.3408573142941E-04  8.6089308491527E-21
   577  5.7600000000000E+00  3.2768437779246E-04  3.2772397503181E-04  1.4141191574887E-21
   578  5.7700000000000E+00  3.2144567979124E-04  3.2148456388934E-04 -2.0076304621407E-21
   579  5.7800000000000E+00  3.1532693529922E-04  3.1536511922861E-04 -2.4603831467348E-21
   580  5.7900000000000E+00  3.0932581262772E-04  3.0936330912221E-04 -1.2392841010005E-21
   581  5.8000000000000E+00  3.0344002599198E-04  3.0347684755111E-04  1.8924997698469E-22
   582  5.8100000000000E+00  2.9766733459327E-04  2.9770349348670E-04  5.5539212336974E-22
   583  5.8200000000000E+00  2.9200554172011E-04  2.9204104999187E-04  4.7147972890376E-22
   584  5.8300000000000E+00  2.8645249386635E-04  2.8648736333907E-04  8.2831376735049E-23
   585  5.8400000000000E+00  2.8100607986813E-04  2.8104032214716E-04 -5.0858076365786E-23
   586  5.8500000000000E+00  2.7566423005937E-04  2.7569785653682E-04 -6.8628085715177E-23
   587  5.8600000000000E+00  2.7042491544277E-04  2.7045793730150E-04 -3.7499254955606E-23
   588  5.8700000000000E+00  2.6528614687833E-04  2.6531857509583E-04  0.0000000000000E+00
   589  5.8800000000000E+00  2.6024597428877E-04  2.6027781964100E-04  0.0000000000000E+00
   590  5.8900000000000E+00  2.5530248588130E-04  2.5533375894641E-04  0.0000000000000E+00
   591  5.9000000000000E+00  2.5045380738398E-04  2.5048451854601E-04  0.0000000000000E+00
   592  5.9100000000000E+00  2.4569810129836E-04  2.4572826075085E-04  0.0000000000000E+00
   593  5.9200000000000E+00  2.4103356616815E-04  2.4106318391767E-04  0.0000000000000E+00
   594  5.9300000000000E+00  2.3645843586125E-04  2.3648752173088E-04  0.0000000000000E+00
   595  5.9400000000000E+00  2.3197097886686E-04  2.3199954249960E-04  0.0000000000000E+00
   596  5.9500000000000E+00  2.2756949760707E-04  2.2759754846919E-04  0.0000000000000E+00
   597  5.9600000000000E+00  2.2325232776290E-04  2.2327987514719E-04  0.0000000000000E+00
   598  5.9700000000000E+00  2.1901783761254E-04  2.1904489064158E-04  0.0000000000000E+00
   599  5.9800000000000E+00  2.1486442738389E-04  2.1489099501317E-04  0.0000000000000E+00
   600  5.9900000000000E+00  2.1079052862077E-04  2.1081661964180E-04  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
  Cl 17.00    3    2       4      psp8
#
#   n    l    f
    1    0    2.00
    2    0    2.00
    2    1    6.00
    3    0    2.00
    3    1    5.00
#
# PSEUDOPOTENTIAL AND OPTIMIZATION
# lmax
    2
#
#   l,   rc,      ep,       ncon, nbas, qcut
    0   1.90000  -0.76042    4    8   6.50000
    1   1.86729  -0.31587    4    8   7.50000
    2   1.89883   0.10000    4    8   6.80000
#
# LOCAL POTENTIAL
# lloc, lpopt,  rc(5),   dvloc0
    4    5   1.86706      0.00000
#
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
# l, nproj, debl
    0    2   2.00000
    1    2   2.00000
    2    2   1.50000
#
# MODEL CORE CHARGE
# icmod, fcfact, rcfact
    3   8.00000   1.23000
#
# LOG DERIVATIVE ANALYSIS
# epsh1, epsh2, depsh
  -15.00   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):  16 Ha                                                            #
# Ecut (1e-4 Ha/atom accuracy):  20 Ha                                                            #
# Mesh size (1e-3 Ha/atom accuracy, 12th order FD):  0.38 Bohr                                    #
# Mesh size (1e-4 Ha/atom accuracy, 12th order FD):  0.34 Bohr                                    #
# These are estimates. Actual spacing should always be determined by refining the mesh            #
# (or equivalently increasing Ecut) until desired error is achieved.                              #
# *********************************************************************************************** #
</INFO>