12_Mg_10_1.9_2.0_pbe_v1.0.psp8

Mg    ONCVPSP-4.0.1  r_core=   1.87401   2.00147
     12.0000     10.0000      210704    zatom,zion,pspd
     8      11   1     4   400     0    pspcod,pspxc,lmax,lloc,mmax,r2well
  3.99000000  0.00000000  0.00000000    rchrg fchrg qchrg
     2     2     0     0     0    nproj
     1     1           extension_switch
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     3  2.0000000000000E-02 -2.8915352781100E+01
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   230  2.2900000000000E+00  1.4214577549620E-01  1.4215013105469E-01  0.0000000000000E+00
   231  2.3000000000000E+00  1.4091181114988E-01  1.4091602404845E-01  0.0000000000000E+00
   232  2.3100000000000E+00  1.3969118499479E-01  1.3969526076190E-01  0.0000000000000E+00
   233  2.3200000000000E+00  1.3848334740462E-01  1.3848729133327E-01  0.0000000000000E+00
   234  2.3300000000000E+00  1.3728778240039E-01  1.3729159955864E-01  0.0000000000000E+00
   235  2.3400000000000E+00  1.3610400580633E-01  1.3610770104737E-01  0.0000000000000E+00
   236  2.3500000000000E+00  1.3493156350074E-01  1.3493514147250E-01  0.0000000000000E+00
   237  2.3600000000000E+00  1.3377002975711E-01  1.3377349491136E-01  0.0000000000000E+00
   238  2.3700000000000E+00  1.3261900567067E-01  1.3262236227180E-01  0.0000000000000E+00
   239  2.3800000000000E+00  1.3147811766634E-01  1.3148136979963E-01  0.0000000000000E+00
   240  2.3900000000000E+00  1.3034701608362E-01  1.3035016766324E-01  0.0000000000000E+00
   241  2.4000000000000E+00  1.2922537383486E-01  1.2922842861141E-01  0.0000000000000E+00
   242  2.4100000000000E+00  1.2811288513278E-01  1.2811584670055E-01  0.0000000000000E+00
   243  2.4200000000000E+00  1.2700926428405E-01  1.2701213608789E-01  0.0000000000000E+00
   244  2.4300000000000E+00  1.2591424454534E-01  1.2591702988728E-01  0.0000000000000E+00
   245  2.4400000000000E+00  1.2482757703879E-01  1.2483027908430E-01  0.0000000000000E+00
   246  2.4500000000000E+00  1.2374902972375E-01  1.2375165150777E-01  0.0000000000000E+00
   247  2.4600000000000E+00  1.2267838642209E-01  1.2268093085472E-01  0.0000000000000E+00
   248  2.4700000000000E+00  1.2161544589415E-01  1.2161791576615E-01  0.0000000000000E+00
   249  2.4800000000000E+00  1.2056002096291E-01  1.2056241895091E-01  0.0000000000000E+00
   250  2.4900000000000E+00  1.1951193768390E-01  1.1951426635539E-01  0.0000000000000E+00
   251  2.5000000000000E+00  1.1847103455848E-01  1.1847329637654E-01  0.0000000000000E+00
   252  2.5100000000000E+00  1.1743716178828E-01  1.1743935911614E-01  0.0000000000000E+00
   253  2.5200000000000E+00  1.1641018056879E-01  1.1641231567420E-01  0.0000000000000E+00
   254  2.5300000000000E+00  1.1538996242009E-01  1.1539203747940E-01  0.0000000000000E+00
   255  2.5400000000000E+00  1.1437638855275E-01  1.1437840565492E-01  0.0000000000000E+00
   256  2.5500000000000E+00  1.1336934926725E-01  1.1337131041761E-01  0.0000000000000E+00
   257  2.5600000000000E+00  1.1236874338519E-01  1.1237065050902E-01  0.0000000000000E+00
   258  2.5700000000000E+00  1.1137447771055E-01  1.1137633265659E-01  0.0000000000000E+00
   259  2.5800000000000E+00  1.1038646651974E-01  1.1038827106343E-01  0.0000000000000E+00
   260  2.5900000000000E+00  1.0940463107878E-01  1.0940638692541E-01  0.0000000000000E+00
   261  2.6000000000000E+00  1.0842889918622E-01  1.0843060797396E-01  0.0000000000000E+00
   262  2.6100000000000E+00  1.0745920474077E-01  1.0746086804353E-01  0.0000000000000E+00
   263  2.6200000000000E+00  1.0649548733208E-01  1.0649710666222E-01  0.0000000000000E+00
   264  2.6300000000000E+00  1.0553769185363E-01  1.0553926866465E-01  0.0000000000000E+00
   265  2.6400000000000E+00  1.0458576813675E-01  1.0458730382572E-01  0.0000000000000E+00
   266  2.6500000000000E+00  1.0363967060443E-01  1.0364116651444E-01  0.0000000000000E+00
   267  2.6600000000000E+00  1.0269935794419E-01  1.0270081536661E-01  0.0000000000000E+00
   268  2.6700000000000E+00  1.0176479279889E-01  1.0176621297555E-01  0.0000000000000E+00
   269  2.6800000000000E+00  1.0083594147460E-01  1.0083732559990E-01  0.0000000000000E+00
   270  2.6900000000000E+00  9.9912773664732E-02  9.9914122887614E-02  0.0000000000000E+00
   271  2.7000000000000E+00  9.8995262189586E-02  9.8996577615459E-02  0.0000000000000E+00
   272  2.7100000000000E+00  9.8083382750458E-02  9.8084665443017E-02  0.0000000000000E+00
   273  2.7200000000000E+00  9.7177113697710E-02  9.7178364680684E-02  0.0000000000000E+00
   274  2.7300000000000E+00  9.6276435811990E-02  9.6277656070803E-02  0.0000000000000E+00
   275  2.7400000000000E+00  9.5381332097977E-02  9.5382522581348E-02  0.0000000000000E+00
   276  2.7500000000000E+00  9.4491787590035E-02  9.4492949211497E-02  0.0000000000000E+00
   277  2.7600000000000E+00  9.3607789169118E-02  9.3608922808480E-02  0.0000000000000E+00
   278  2.7700000000000E+00  9.2729325390426E-02  9.2730431895163E-02  0.0000000000000E+00
   279  2.7800000000000E+00  9.1856386321206E-02  9.1857466507793E-02  0.0000000000000E+00
   280  2.7900000000000E+00  9.0988963388205E-02  9.0990018043392E-02  0.0000000000000E+00
   281  2.8000000000000E+00  9.0127049234303E-02  9.0128079116334E-02  0.0000000000000E+00
   282  2.8100000000000E+00  8.9270637583809E-02  8.9271643423588E-02  0.0000000000000E+00
   283  2.8200000000000E+00  8.8419723116031E-02  8.8420705618238E-02  0.0000000000000E+00
   284  2.8300000000000E+00  8.7574301346651E-02  8.7575261190807E-02  0.0000000000000E+00
   285  2.8400000000000E+00  8.6734368516524E-02  8.6735306358014E-02  0.0000000000000E+00
   286  2.8500000000000E+00  8.5899921487529E-02  8.5900837958577E-02  0.0000000000000E+00
   287  2.8600000000000E+00  8.5070957645072E-02  8.5071853355676E-02  0.0000000000000E+00
   288  2.8700000000000E+00  8.4247474806940E-02  8.4248350345767E-02  0.0000000000000E+00
   289  2.8800000000000E+00  8.3429471138134E-02  8.3430327073373E-02  0.0000000000000E+00
   290  2.8900000000000E+00  8.2616945071401E-02  8.2617781951586E-02  0.0000000000000E+00
   291  2.9000000000000E+00  8.1809895233152E-02  8.1810713587942E-02  0.0000000000000E+00
   292  2.9100000000000E+00  8.1008320374469E-02  8.1009120715398E-02  0.0000000000000E+00
   293  2.9200000000000E+00  8.0212219306976E-02  8.0213002128174E-02  0.0000000000000E+00
   294  2.9300000000000E+00  7.9421590843252E-02  7.9422356622129E-02  0.0000000000000E+00
   295  2.9400000000000E+00  7.8636433741612E-02  7.8637182939517E-02  0.0000000000000E+00
   296  2.9500000000000E+00  7.7856746654966E-02  7.7857479717817E-02  0.0000000000000E+00
   297  2.9600000000000E+00  7.7082528083568E-02  7.7083245442456E-02  0.0000000000000E+00
   298  2.9700000000000E+00  7.6313776331443E-02  7.6314478403207E-02  0.0000000000000E+00
   299  2.9800000000000E+00  7.5550489466270E-02  7.5551176654052E-02  0.0000000000000E+00
   300  2.9900000000000E+00  7.4792665282569E-02  7.4793337976344E-02  0.0000000000000E+00
   301  3.0000000000000E+00  7.4040301267964E-02  7.4040959845044E-02  0.0000000000000E+00
   302  3.0100000000000E+00  7.3293394572400E-02  7.3294039397924E-02  0.0000000000000E+00
   303  3.0200000000000E+00  7.2551941980110E-02  7.2552573407505E-02  0.0000000000000E+00
   304  3.0300000000000E+00  7.1815939884199E-02  7.1816558255631E-02  0.0000000000000E+00
   305  3.0400000000000E+00  7.1085384263698E-02  7.1085989910494E-02  0.0000000000000E+00
   306  3.0500000000000E+00  7.0360270662927E-02  7.0360863905986E-02  0.0000000000000E+00
   307  3.0600000000000E+00  6.9640594173066E-02  6.9641175323254E-02  0.0000000000000E+00
   308  3.0700000000000E+00  6.8926349415772E-02  6.8926918774293E-02  0.0000000000000E+00
   309  3.0800000000000E+00  6.8217530528758E-02  6.8218088387518E-02  0.0000000000000E+00
   310  3.0900000000000E+00  6.7514131153179E-02  6.7514677795129E-02  0.0000000000000E+00
   311  3.1000000000000E+00  6.6816144422760E-02  6.6816680122228E-02  0.0000000000000E+00
   312  3.1100000000000E+00  6.6123562954522E-02  6.6124087977529E-02  0.0000000000000E+00
   313  3.1200000000000E+00  6.5436378841041E-02  6.5436893445606E-02  0.0000000000000E+00
   314  3.1300000000000E+00  6.4754583644120E-02  6.4755088080553E-02  0.0000000000000E+00
   315  3.1400000000000E+00  6.4078168389809E-02  6.4078662900988E-02  0.0000000000000E+00
   316  3.1500000000000E+00  6.3407123564671E-02  6.3407608386311E-02  0.0000000000000E+00
   317  3.1600000000000E+00  6.2741439113222E-02  6.2741914474133E-02  0.0000000000000E+00
   318  3.1700000000000E+00  6.2081104436471E-02  6.2081570558805E-02  0.0000000000000E+00
   319  3.1800000000000E+00  6.1426108391482E-02  6.1426565490969E-02  0.0000000000000E+00
   320  3.1900000000000E+00  6.0776439291899E-02  6.0776887578075E-02  0.0000000000000E+00
   321  3.2000000000000E+00  6.0132084909358E-02  6.0132524585780E-02  0.0000000000000E+00
   322  3.2100000000000E+00  5.9493032475736E-02  5.9493463740195E-02  0.0000000000000E+00
   323  3.2200000000000E+00  5.8859268686166E-02  5.8859691730886E-02  0.0000000000000E+00
   324  3.2300000000000E+00  5.8230779702783E-02  5.8231194714614E-02  0.0000000000000E+00
   325  3.2400000000000E+00  5.7607551159123E-02  5.7607958319724E-02  0.0000000000000E+00
   326  3.2500000000000E+00  5.6989568165149E-02  5.6989967651170E-02  0.0000000000000E+00
   327  3.2600000000000E+00  5.6376815312842E-02  5.6377207296089E-02  0.0000000000000E+00
   328  3.2700000000000E+00  5.5769276682318E-02  5.5769661329922E-02  0.0000000000000E+00
   329  3.2800000000000E+00  5.5166935848435E-02  5.5167313323005E-02  0.0000000000000E+00
   330  3.2900000000000E+00  5.4569775887838E-02  5.4570146347615E-02  0.0000000000000E+00
   331  3.3000000000000E+00  5.3977779386408E-02  5.3978142985409E-02  0.0000000000000E+00
   332  3.3100000000000E+00  5.3390928447099E-02  5.3391285335257E-02  0.0000000000000E+00
   333  3.3200000000000E+00  5.2809204698090E-02  5.2809555021388E-02  0.0000000000000E+00
   334  3.3300000000000E+00  5.2232589301265E-02  5.2232933201864E-02  0.0000000000000E+00
   335  3.3400000000000E+00  5.1661062960952E-02  5.1661400577315E-02  0.0000000000000E+00
   336  3.3500000000000E+00  5.1094605932923E-02  5.1094937399935E-02  0.0000000000000E+00
   337  3.3600000000000E+00  5.0533198033609E-02  5.0533523482691E-02  0.0000000000000E+00
   338  3.3700000000000E+00  4.9976818649513E-02  4.9977138208732E-02  0.0000000000000E+00
   339  3.3800000000000E+00  4.9425446746797E-02  4.9425760540973E-02  0.0000000000000E+00
   340  3.3900000000000E+00  4.8879060881023E-02  4.8879369031827E-02  0.0000000000000E+00
   341  3.4000000000000E+00  4.8337639207012E-02  4.8337941833071E-02  0.0000000000000E+00
   342  3.4100000000000E+00  4.7801159488830E-02  4.7801456705814E-02  0.0000000000000E+00
   343  3.4200000000000E+00  4.7269599109851E-02  4.7269891030569E-02  0.0000000000000E+00
   344  3.4300000000000E+00  4.6742935082904E-02  4.6743221817388E-02  0.0000000000000E+00
   345  3.4400000000000E+00  4.6221144060468E-02  4.6221425716060E-02  0.0000000000000E+00
   346  3.4500000000000E+00  4.5704202344925E-02  4.5704479026355E-02  0.0000000000000E+00
   347  3.4600000000000E+00  4.5192085898818E-02  4.5192357708287E-02  0.0000000000000E+00
   348  3.4700000000000E+00  4.4684770355152E-02  4.4685037392401E-02  0.0000000000000E+00
   349  3.4800000000000E+00  4.4182231027668E-02  4.4182493390053E-02  0.0000000000000E+00
   350  3.4900000000000E+00  4.3684442921128E-02  4.3684700703693E-02  0.0000000000000E+00
   351  3.5000000000000E+00  4.3191380741573E-02  4.3191634037112E-02  0.0000000000000E+00
   352  3.5100000000000E+00  4.2703018906544E-02  4.2703267805670E-02  0.0000000000000E+00
   353  3.5200000000000E+00  4.2219331555271E-02  4.2219576146476E-02  0.0000000000000E+00
   354  3.5300000000000E+00  4.1740292558805E-02  4.1740532928522E-02  0.0000000000000E+00
   355  3.5400000000000E+00  4.1265875530098E-02  4.1266111762759E-02  0.0000000000000E+00
   356  3.5500000000000E+00  4.0796053834014E-02  4.0796286012105E-02  0.0000000000000E+00
   357  3.5600000000000E+00  4.0330800597265E-02  4.0331028801380E-02  0.0000000000000E+00
   358  3.5700000000000E+00  3.9870088718273E-02  3.9870313027168E-02  0.0000000000000E+00
   359  3.5800000000000E+00  3.9413890876939E-02  3.9414111367583E-02  0.0000000000000E+00
   360  3.5900000000000E+00  3.8962179544331E-02  3.8962396291952E-02  0.0000000000000E+00
   361  3.6000000000000E+00  3.8514926992263E-02  3.8515140070396E-02  0.0000000000000E+00
   362  3.6100000000000E+00  3.8072105302782E-02  3.8072314783317E-02  0.0000000000000E+00
   363  3.6200000000000E+00  3.7633686377545E-02  3.7633892330769E-02  0.0000000000000E+00
   364  3.6300000000000E+00  3.7199641947089E-02  3.7199844441726E-02  0.0000000000000E+00
   365  3.6400000000000E+00  3.6769943579983E-02  3.6770142683241E-02  0.0000000000000E+00
   366  3.6500000000000E+00  3.6344562691867E-02  3.6344758469473E-02  0.0000000000000E+00
   367  3.6600000000000E+00  3.5923470554373E-02  3.5923663070613E-02  0.0000000000000E+00
   368  3.6700000000000E+00  3.5506638303916E-02  3.5506827621672E-02  0.0000000000000E+00
   369  3.6800000000000E+00  3.5094036950369E-02  3.5094223131155E-02  0.0000000000000E+00
   370  3.6900000000000E+00  3.4685637385604E-02  3.4685820489601E-02  0.0000000000000E+00
   371  3.7000000000000E+00  3.4281410391909E-02  3.4281590477999E-02  0.0000000000000E+00
   372  3.7100000000000E+00  3.3881326650272E-02  3.3881503776069E-02  0.0000000000000E+00
   373  3.7200000000000E+00  3.3485356748529E-02  3.3485530970414E-02  0.0000000000000E+00
   374  3.7300000000000E+00  3.3093471189390E-02  3.3093642562538E-02  0.0000000000000E+00
   375  3.7400000000000E+00  3.2705640398316E-02  3.2705808976727E-02  0.0000000000000E+00
   376  3.7500000000000E+00  3.2321834731274E-02  3.2322000567803E-02  0.0000000000000E+00
   377  3.7600000000000E+00  3.1942024482345E-02  3.1942187628728E-02  0.0000000000000E+00
   378  3.7700000000000E+00  3.1566179891204E-02  3.1566340398087E-02  0.0000000000000E+00
   379  3.7800000000000E+00  3.1194271150458E-02  3.1194429067420E-02  0.0000000000000E+00
   380  3.7900000000000E+00  3.0826268412848E-02  3.0826423788431E-02  0.0000000000000E+00
   381  3.8000000000000E+00  3.0462141798314E-02  3.0462294680045E-02  0.0000000000000E+00
   382  3.8100000000000E+00  3.0101861400926E-02  3.0102011835340E-02  0.0000000000000E+00
   383  3.8200000000000E+00  2.9745397295668E-02  2.9745545328334E-02  0.0000000000000E+00
   384  3.8300000000000E+00  2.9392719545099E-02  2.9392865220640E-02  0.0000000000000E+00
   385  3.8400000000000E+00  2.9043798205863E-02  2.9043941567980E-02  0.0000000000000E+00
   386  3.8500000000000E+00  2.8698603335077E-02  2.8698744426570E-02  0.0000000000000E+00
   387  3.8600000000000E+00  2.8357104996570E-02  2.8357243859357E-02  0.0000000000000E+00
   388  3.8700000000000E+00  2.8019273266997E-02  2.8019409942135E-02  0.0000000000000E+00
   389  3.8800000000000E+00  2.7685078241811E-02  2.7685212769520E-02  0.0000000000000E+00
   390  3.8900000000000E+00  2.7354490041111E-02  2.7354622460785E-02  0.0000000000000E+00
   391  3.9000000000000E+00  2.7027478815347E-02  2.7027609165577E-02  0.0000000000000E+00
   392  3.9100000000000E+00  2.6704014750896E-02  2.6704143069490E-02  0.0000000000000E+00
   393  3.9200000000000E+00  2.6384068075512E-02  2.6384194399510E-02  0.0000000000000E+00
   394  3.9300000000000E+00  2.6067609063642E-02  2.6067733429332E-02  0.0000000000000E+00
   395  3.9400000000000E+00  2.5754608041611E-02  2.5754730484544E-02  0.0000000000000E+00
   396  3.9500000000000E+00  2.5445035392682E-02  2.5445155947697E-02  0.0000000000000E+00
   397  3.9600000000000E+00  2.5138861561990E-02  2.5138980263230E-02  0.0000000000000E+00
   398  3.9700000000000E+00  2.4836057061350E-02  2.4836173942269E-02  0.0000000000000E+00
   399  3.9800000000000E+00  2.4536592473933E-02  2.4536707567287E-02  0.0000000000000E+00
   400  3.9900000000000E+00  2.4240438458830E-02  2.4240551796691E-02  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
  Mg 12.00    1    3       4      psp8
#
#   n    l    f
    1    0    2.00
    2    0    2.00
    2    1    6.00
    3    0    2.00
#
# PSEUDOPOTENTIAL AND OPTIMIZATION
# lmax
    1
#
#   l,   rc,      ep,       ncon, nbas, qcut
    0   1.86461  -2.93427    4    7   8.40799
    1   1.99877  -1.71303    4    7   7.40411
#
# LOCAL POTENTIAL
# lloc, lpopt,  rc(5),   dvloc0
    4    5   0.68991      0.00000
#
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
# l, nproj, debl
    0    2   2.76134
    1    2   3.00000
#
# MODEL CORE CHARGE
# icmod, fcfact, rcfact
    0   0.00000   0.00000
#
# LOG DERIVATIVE ANALYSIS
# epsh1, epsh2, depsh
  -12.00   12.00    0.02
#
# OUTPUT GRID
# rlmax, drl
    4.00    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):  23 Ha                                                            #
# Ecut (1e-4 Ha/atom accuracy):  28 Ha                                                            #
# Mesh size (1e-3 Ha/atom accuracy, 12th order FD):  0.32 Bohr                                    #
# Mesh size (1e-4 Ha/atom accuracy, 12th order FD):  0.29 Bohr                                    #
# These are estimates. Actual spacing should always be determined by refining the mesh            #
# (or equivalently increasing Ecut) until desired error is achieved.                              #
# *********************************************************************************************** #
</INFO>