31_Ga_13_1.9_2.4_pbe_n_v1.0.psp8

Ga    ONCVPSP-4.0.1  r_core=   2.37133   1.94652   1.99366
     31.0000     13.0000      220722    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
   0                         5.0306126016987E+00  5.1474657482644E-01
     1  0.0000000000000E+00  2.7659569079574E-11 -7.5962965084830E-11
     2  1.0000000000000E-02  2.6474170495972E-02 -7.1691837028611E-03
     3  2.0000000000000E-02  5.2950418373992E-02 -1.4364489702908E-02
     4  3.0000000000000E-02  7.9430696772213E-02 -2.1611715605043E-02
     5  4.0000000000000E-02  1.0591671130289E-01 -2.8936012199798E-02
     6  5.0000000000000E-02  1.3240979868708E-01 -3.6361566462293E-02
     7  6.0000000000000E-02  1.5891080824697E-01 -4.3911292184519E-02
     8  7.0000000000000E-02  1.8541998717545E-01 -5.1606530695701E-02
     9  8.0000000000000E-02  2.1193687047550E-01 -5.9466764049543E-02
    10  9.0000000000000E-02  2.3846017642699E-01 -6.7509342963166E-02
    11  1.0000000000000E-01  2.6498770839867E-01 -7.5749231681369E-02
    12  1.1000000000000E-01  2.9151626377621E-01 -8.4198771812257E-02
    13  1.2000000000000E-01  3.1804155072514E-01 -9.2867467037103E-02
    14  1.3000000000000E-01  3.4455811345013E-01 -1.0176179043988E-01
    15  1.4000000000000E-01  3.7105926654966E-01 -1.1088501603099E-01
    16  1.5000000000000E-01  3.9753703899860E-01 -1.2023707585711E-01
    17  1.6000000000000E-01  4.2398212822040E-01 -1.2981444389541E-01
    18  1.7000000000000E-01  4.5038386463672E-01 -1.3961004772806E-01
    19  1.8000000000000E-01  4.7673018700544E-01 -1.4961320878235E-01
    20  1.9000000000000E-01  5.0300762877868E-01 -1.5980961170553E-01
    21  2.0000000000000E-01  5.2920131563169E-01 -1.7018130322225E-01
    22  2.1000000000000E-01  5.5529497423142E-01 -1.8070672059884E-01
    23  2.2000000000000E-01  5.8127095223081E-01 -1.9136074961347E-01
    24  2.3000000000000E-01  6.0711024939269E-01 -2.0211481170658E-01
    25  2.4000000000000E-01  6.3279255966502E-01 -2.1293697976373E-01
    26  2.5000000000000E-01  6.5829632394891E-01 -2.2379212176412E-01
    27  2.6000000000000E-01  6.8359879322198E-01 -2.3464207131511E-01
    28  2.7000000000000E-01  7.0867610160374E-01 -2.4544582388674E-01
    29  2.8000000000000E-01  7.3350334887594E-01 -2.5615975736303E-01
    30  2.9000000000000E-01  7.5805469190191E-01 -2.6673787533928E-01
    31  3.0000000000000E-01  7.8230344432261E-01 -2.7713207141881E-01
    32  3.1000000000000E-01  8.0622218384661E-01 -2.8729241259972E-01
    33  3.2000000000000E-01  8.2978286639517E-01 -2.9716743969344E-01
    34  3.3000000000000E-01  8.5295694631259E-01 -3.0670448258316E-01
    35  3.4000000000000E-01  8.7571550180792E-01 -3.1584998801317E-01
    36  3.5000000000000E-01  8.9802936475492E-01 -3.2454985750009E-01
    37  3.6000000000000E-01  9.1986925394531E-01 -3.3274979287491E-01
    38  3.7000000000000E-01  9.4120591086475E-01 -3.4039564690148E-01
    39  3.8000000000000E-01  9.6201023704239E-01 -3.4743377637305E-01
    40  3.9000000000000E-01  9.8225343201325E-01 -3.5381139506367E-01
    41  4.0000000000000E-01  1.0019071309282E+00 -3.5947692390682E-01
    42  4.1000000000000E-01  1.0209435408490E+00 -3.6438033578838E-01
    43  4.2000000000000E-01  1.0393355747758E+00 -3.6847349237638E-01
    44  4.3000000000000E-01  1.0570569824711E+00 -3.7171047046426E-01
    45  4.4000000000000E-01  1.0740824771689E+00 -3.7404787537835E-01
    46  4.5000000000000E-01  1.0903878572868E+00 -3.7544513909268E-01
    47  4.6000000000000E-01  1.1059501222983E+00 -3.7586480080523E-01
    48  4.7000000000000E-01  1.1207475819640E+00 -3.7527276785731E-01
    49  4.8000000000000E-01  1.1347599581725E+00 -3.7363855502245E-01
    50  4.9000000000000E-01  1.1479684786929E+00 -3.7093550035099E-01
    51  5.0000000000000E-01  1.1603559622065E+00 -3.6714095593015E-01
    52  5.1000000000000E-01  1.1719068940464E+00 -3.6223645210682E-01
    53  5.2000000000000E-01  1.1826074921451E+00 -3.5620783391809E-01
    54  5.3000000000000E-01  1.1924457627625E+00 -3.4904536868367E-01
    55  5.4000000000000E-01  1.2014115456452E+00 -3.4074382393093E-01
    56  5.5000000000000E-01  1.2094965483441E+00 -3.3130251504748E-01
    57  5.6000000000000E-01  1.2166943695016E+00 -3.2072532228533E-01
    58  5.7000000000000E-01  1.2230005110011E+00 -3.0902067697323E-01
    59  5.8000000000000E-01  1.2284123789541E+00 -2.9620151702840E-01
    60  5.9000000000000E-01  1.2329292735866E+00 -2.8228521209309E-01
    61  6.0000000000000E-01  1.2365523681673E+00 -2.6729345885385E-01
    62  6.1000000000000E-01  1.2392846772034E+00 -2.5125214733062E-01
    63  6.2000000000000E-01  1.2411310142112E+00 -2.3419119914582E-01
    64  6.3000000000000E-01  1.2420979394455E+00 -2.1614437900060E-01
    65  6.4000000000000E-01  1.2421936980484E+00 -1.9714908079232E-01
    66  6.5000000000000E-01  1.2414281491489E+00 -1.7724609000535E-01
    67  6.6000000000000E-01  1.2398126865140E+00 -1.5647932419158E-01
    68  6.7000000000000E-01  1.2373601514135E+00 -1.3489555352960E-01
    69  6.8000000000000E-01  1.2340847384194E+00 -1.1254410360785E-01
    70  6.9000000000000E-01  1.2300018949157E+00 -8.9476542717897E-02
    71  7.0000000000000E-01  1.2251282151358E+00 -6.5746356068005E-02
    72  7.1000000000000E-01  1.2194813295910E+00 -4.1408609431605E-02
    73  7.2000000000000E-01  1.2130797907827E+00 -1.6519604832008E-02
    74  7.3000000000000E-01  1.2059429561195E+00  8.8634690695856E-03
    75  7.4000000000000E-01  1.1980908689800E+00  3.4682889170060E-02
    76  7.5000000000000E-01  1.1895441388729E+00  6.0880749967204E-02
    77  7.6000000000000E-01  1.1803238216522E+00  8.7399312708785E-02
    78  7.7000000000000E-01  1.1704513007403E+00  1.1418134892577E-01
    79  7.8000000000000E-01  1.1599481703042E+00  1.4117047566700E-01
    80  7.9000000000000E-01  1.1488361213086E+00  1.6831147981341E-01
    81  8.0000000000000E-01  1.1371368313471E+00  1.9555062893177E-01
    82  8.1000000000000E-01  1.1248718591185E+00  2.2283596622962E-01
    83  8.2000000000000E-01  1.1120625443764E+00  2.5011758729486E-01
    84  8.3000000000000E-01  1.0987299141329E+00  2.7734789644385E-01
    85  8.4000000000000E-01  1.0848945958462E+00  3.0448184066014E-01
    86  8.5000000000000E-01  1.0705767382615E+00  3.3147711928075E-01
    87  8.6000000000000E-01  1.0557959405112E+00  3.5829436777753E-01
    88  8.7000000000000E-01  1.0405711900111E+00  3.8489731418527E-01
    89  8.8000000000000E-01  1.0249208096145E+00  4.1125290694525E-01
    90  8.9000000000000E-01  1.0088624144097E+00  4.3733141316076E-01
    91  9.0000000000000E-01  9.9241287846264E-01  4.6310648649792E-01
    92  9.1000000000000E-01  9.7558831172575E-01  4.8855520420985E-01
    93  9.2000000000000E-01  9.5840404724364E-01  5.1365807301183E-01
    94  9.3000000000000E-01  9.4087463870198E-01  5.3839900378876E-01
    95  9.4000000000000E-01  9.2301386827536E-01  5.6276525537139E-01
    96  9.5000000000000E-01  9.0483476464203E-01  5.8674734787266E-01
    97  9.6000000000000E-01  8.8634963094498E-01  6.1033894632789E-01
    98  9.7000000000000E-01  8.6757008239242E-01  6.3353671563075E-01
    99  9.8000000000000E-01  8.4850709310575E-01  6.5634014799881E-01
   100  9.9000000000000E-01  8.2917105174094E-01  6.7875136443604E-01
   101  1.0000000000000E+00  8.0957182533084E-01  7.0077489188301E-01
   102  1.0100000000000E+00  7.8971883072089E-01  7.2241741795715E-01
   103  1.0200000000000E+00  7.6962111290089E-01  7.4368752538289E-01
   104  1.0300000000000E+00  7.4928742947025E-01  7.6459540839418E-01
   105  1.0400000000000E+00  7.2872634041548E-01  7.8515257355713E-01
   106  1.0500000000000E+00  7.0794630232529E-01  8.0537152760748E-01
   107  1.0600000000000E+00  6.8695576612301E-01  8.2526545502528E-01
   108  1.0700000000000E+00  6.6576327735674E-01  8.4484788817550E-01
   109  1.0800000000000E+00  6.4437757805641E-01  8.6413237292817E-01
   110  1.0900000000000E+00  6.2280770914315E-01  8.8313213273380E-01
   111  1.1000000000000E+00  6.0106311236095E-01  9.0185973416836E-01
   112  1.1100000000000E+00  5.7915373069311E-01  9.2032675697757E-01
   113  1.1200000000000E+00  5.5709010622742E-01  9.3854347164022E-01
   114  1.1300000000000E+00  5.3488347444321E-01  9.5651852743766E-01
   115  1.1400000000000E+00  5.1254585391166E-01  9.7425865395817E-01
   116  1.1500000000000E+00  4.9009013042700E-01  9.9176837888351E-01
   117  1.1600000000000E+00  4.6753013462105E-01  1.0090497647999E+00
   118  1.1700000000000E+00  4.4488071215600E-01  1.0261021676467E+00
   119  1.1800000000000E+00  4.2215778564090E-01  1.0429220192673E+00
   120  1.1900000000000E+00  3.9937840747539E-01  1.0595026363528E+00
   121  1.2000000000000E+00  3.7656080288876E-01  1.0758340578804E+00
   122  1.2100000000000E+00  3.5372440251445E-01  1.0919029129361E+00
   123  1.2200000000000E+00  3.3088986391763E-01  1.1076923205844E+00
   124  1.2300000000000E+00  3.0807908157662E-01  1.1231818232059E+00
   125  1.2400000000000E+00  2.8531518490748E-01  1.1383473544641E+00
   126  1.2500000000000E+00  2.6262252401325E-01  1.1531612427979E+00
   127  1.2600000000000E+00  2.4002664293594E-01  1.1675922510529E+00
   128  1.2700000000000E+00  2.1755424028810E-01  1.1816056525804E+00
   129  1.2800000000000E+00  1.9523311724232E-01  1.1951633438419E+00
   130  1.2900000000000E+00  1.7309211295961E-01  1.2082239932557E+00
   131  1.3000000000000E+00  1.5116102764112E-01  1.2207432257301E+00
   132  1.3100000000000E+00  1.2947053349036E-01  1.2326738420284E+00
   133  1.3200000000000E+00  1.0805207397581E-01  1.2439660718177E+00
   134  1.3300000000000E+00  8.6937751883856E-02  1.2545678589677E+00
   135  1.3400000000000E+00  6.6160206750012E-02  1.2644251773826E+00
   136  1.3500000000000E+00  4.5752482350482E-02  1.2734823753851E+00
   137  1.3600000000000E+00  2.5747885027137E-02  1.2816825464064E+00
   138  1.3700000000000E+00  6.1798337039249E-03  1.2889679235017E+00
   139  1.3800000000000E+00 -1.2918297467000E-02  1.2952802949761E+00
   140  1.3900000000000E+00 -3.1513342817602E-02  1.3005614382040E+00
   141  1.4000000000000E+00 -4.9572514155755E-02  1.3047535685312E+00
   142  1.4100000000000E+00 -6.7063573898264E-02  1.3077997999875E+00
   143  1.4200000000000E+00 -8.3955011155257E-02  1.3096446143884E+00
   144  1.4300000000000E+00 -1.0021621953304E-01  1.3102343352919E+00
   145  1.4400000000000E+00 -1.1581767538819E-01  1.3095176031757E+00
   146  1.4500000000000E+00 -1.3073111524068E-01  1.3074458481409E+00
   147  1.4600000000000E+00 -1.4492971103796E-01  1.3039737564015E+00
   148  1.4700000000000E+00 -1.5838824195631E-01  1.2990597268133E+00
   149  1.4800000000000E+00 -1.7108326142934E-01  1.2926663137083E+00
   150  1.4900000000000E+00 -1.8299325810730E-01  1.2847606523481E+00
   151  1.5000000000000E+00 -1.9409880947436E-01  1.2753148633808E+00
   152  1.5100000000000E+00 -2.0438272688456E-01  1.2643064327912E+00
   153  1.5200000000000E+00 -2.1383019081977E-01  1.2517185639567E+00
   154  1.5300000000000E+00 -2.2242887522537E-01  1.2375404985838E+00
   155  1.5400000000000E+00 -2.3016905984103E-01  1.2217678034762E+00
   156  1.5500000000000E+00 -2.3704372951346E-01  1.2044026202938E+00
   157  1.5600000000000E+00 -2.4304865955687E-01  1.1854538756930E+00
   158  1.5700000000000E+00 -2.4818248631243E-01  1.1649374494868E+00
   159  1.5800000000000E+00 -2.5244676215162E-01  1.1428762987384E+00
   160  1.5900000000000E+00 -2.5584599426763E-01  1.1193005359900E+00
   161  1.6000000000000E+00 -2.5838766670479E-01  1.0942474601357E+00
   162  1.6100000000000E+00 -2.6008224518676E-01  1.0677615387691E+00
   163  1.6200000000000E+00 -2.6094316441881E-01  1.0398943411673E+00
   164  1.6300000000000E+00 -2.6098679765836E-01  1.0107044214169E+00
   165  1.6400000000000E+00 -2.6023240846899E-01  9.8025715153729E-01
   166  1.6500000000000E+00 -2.5870208469617E-01  9.4862450480869E-01
   167  1.6600000000000E+00 -2.5642065482669E-01  9.1588478987262E-01
   168  1.6700000000000E+00 -2.5341558701795E-01  8.8212233652434E-01
   169  1.6800000000000E+00 -2.4971687120603E-01  8.4742713447246E-01
   170  1.6900000000000E+00 -2.4535688482291E-01  8.1189442668683E-01
   171  1.7000000000000E+00 -2.4037024277144E-01  7.7562425929450E-01
   172  1.7100000000000E+00 -2.3479363242198E-01  7.3872099031211E-01
   173  1.7200000000000E+00 -2.2866563450488E-01  7.0129275981699E-01
   174  1.7300000000000E+00 -2.2202653087822E-01  6.6345092445883E-01
   175  1.7400000000000E+00 -2.1491810024974E-01  6.2530945949426E-01
   176  1.7500000000000E+00 -2.0738340302385E-01  5.8698433178813E-01
   177  1.7600000000000E+00 -1.9946655652972E-01  5.4859284746342E-01
   178  1.7700000000000E+00 -1.9121250196323E-01  5.1025297809713E-01
   179  1.7800000000000E+00 -1.8266676444305E-01  4.7208266954812E-01
   180  1.7900000000000E+00 -1.7387520764033E-01  4.3419913766504E-01
   181  1.8000000000000E+00 -1.6488378448971E-01  3.9671815525591E-01
   182  1.8100000000000E+00 -1.5573828552847E-01  3.5975333480447E-01
   183  1.8200000000000E+00 -1.4648408643839E-01  3.2341541149188E-01
   184  1.8300000000000E+00 -1.3716589634314E-01  2.8781153085519E-01
   185  1.8400000000000E+00 -1.2782750845824E-01  2.5304454574583E-01
   186  1.8500000000000E+00 -1.1851155702726E-01  2.1921234266877E-01
   187  1.8600000000000E+00 -1.0925926842585E-01  1.8640710990581E-01
   188  1.8700000000000E+00 -1.0011030225885E-01  1.5471519115100E-01
   189  1.8800000000000E+00 -9.1102691551550E-02  1.2421754057874E-01
   190  1.8900000000000E+00 -8.2272743663252E-02  9.4989815402870E-02
   191  1.9000000000000E+00 -7.3654858792901E-02  6.7101848762787E-02
   192  1.9100000000000E+00 -6.5281369847231E-02  4.0617226725233E-02
   193  1.9200000000000E+00 -5.7182392596998E-02  1.5592886401333E-02
   194  1.9300000000000E+00 -4.9385689333129E-02 -7.9212462183621E-03
   195  1.9400000000000E+00 -4.1916546983058E-02 -2.9882575991175E-02
   196  1.9500000000000E+00 -3.4797670528032E-02 -5.0256113589105E-02
   197  1.9600000000000E+00 -2.8049092493896E-02 -6.9014703456107E-02
   198  1.9700000000000E+00 -2.1688099188150E-02 -8.6139202782466E-02
   199  1.9800000000000E+00 -1.5729174244651E-02 -1.0161860985692E-01
   200  1.9900000000000E+00 -1.0183959914725E-02 -1.1545014053305E-01
   201  2.0000000000000E+00 -5.0612364226610E-03 -1.2763925193013E-01
   202  2.0100000000000E+00 -3.6691959493294E-04 -1.3819961273614E-01
   203  2.0200000000000E+00  3.8959231725745E-03 -1.4715301999433E-01
   204  2.0300000000000E+00  7.7270386569830E-03 -1.5452926253479E-01
   205  2.0400000000000E+00  1.1128935436591E-02 -1.6036593160072E-01
   206  2.0500000000000E+00  1.4106813724354E-02 -1.6470817968483E-01
   207  2.0600000000000E+00  1.6668477811926E-02 -1.6760842875819E-01
   208  2.0700000000000E+00  1.8824231691246E-02 -1.6912602963371E-01
   209  2.0800000000000E+00  2.0586758520259E-02 -1.6932687446800E-01
   210  2.0900000000000E+00  2.1970984713309E-02 -1.6828296473440E-01
   211  2.1000000000000E+00  2.2993929547400E-02 -1.6607193732408E-01
   212  2.1100000000000E+00  2.3674541273861E-02 -1.6277655172317E-01
   213  2.1200000000000E+00  2.4033520838936E-02 -1.5848414158334E-01
   214  2.1300000000000E+00  2.4093134380529E-02 -1.5328603412072E-01
   215  2.1400000000000E+00  2.3877015763138E-02 -1.4727694110148E-01
   216  2.1500000000000E+00  2.3409960492496E-02 -1.4055432541376E-01
   217  2.1600000000000E+00  2.2717712387531E-02 -1.3321774727381E-01
   218  2.1700000000000E+00  2.1826744476746E-02 -1.2536819445108E-01
   219  2.1800000000000E+00  2.0764035601239E-02 -1.1710740087677E-01
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     1  0.0000000000000E+00 -1.3998214315276E+01
     2  1.0000000000000E-02 -1.3998208082697E+01
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   594  5.9300000000000E+00  1.8846679065914E-03  1.8846916956012E-03  7.3826478561724E-13
   595  5.9400000000000E+00  1.8627514426079E-03  1.8627748162907E-03  6.9737533523915E-13
   596  5.9500000000000E+00  1.8411050570706E-03  1.8411280222771E-03  6.5875378387294E-13
   597  5.9600000000000E+00  1.8197251793580E-03  1.8197477428271E-03  6.2227415611186E-13
   598  5.9700000000000E+00  1.7986082896482E-03  1.7986304580087E-03  5.8781748371857E-13
   599  5.9800000000000E+00  1.7777509181481E-03  1.7777726979203E-03  5.5527142240388E-13
   600  5.9900000000000E+00  1.7571496443338E-03  1.7571710419315E-03  5.2452987350051E-13
<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
  Ga 31.00    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    1.00
#
# PSEUDOPOTENTIAL AND OPTIMIZATION
# lmax
    2
#
#   l,   rc,      ep,       ncon, nbas, qcut
    0   2.36986  -0.32886    4    8   4.71411
    1   1.93496  -0.09478    4    7   7.50000
    2   1.99340  -0.70391    4    7   7.98978
#
# LOCAL POTENTIAL
# lloc, lpopt,  rc(5),   dvloc0
    4    5   1.84611      0.00000
#
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
# l, nproj, debl
    0    2   3.00000
    1    2   3.00000
    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
    6.0000    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>