quantum-espresso-data 6.0-3.1 / usr / share / espresso / pseudo / Al.pz-vbc.UPF

<PP_INFO>
Generated using ld1 code
Author: P. Giannozzi    Generation date: 1988
Info: Al LDA 3s2 3p1 VonBarth-Car (3s1 3p1 3d0 for l=2 local part)
    0        The Pseudo was generated with a Non-Relativistic Calculation
  0.00000000000E+00    Local Potential cutoff radius
nl pn  l   occ               Rcut            Rcut US             E pseu
3S  0  0  2.00      0.00000000000      0.00000000000      0.00000000000
3P  0  1  1.00      0.00000000000      0.00000000000      0.00000000000
</PP_INFO>


<PP_HEADER>
   0                   Version Number
  Al                   Element
   NC                  Norm - Conserving pseudopotential
    F                  Nonlinear Core Correction
 SLA  PZ   NOGX NOGC   PZ   Exchange-Correlation functional
    3.00000000000      Z valence
    0.00000000000      Total energy
  0.0000000  0.0000000 Suggested cutoff for wfc and rho
    1                  Max angular momentum component
  171                  Number of points in mesh
    2    2             Number of Wavefunctions, Number of Projectors
 Wavefunctions         nl  l   occ
                       3S  0  2.00
                       3P  1  1.00
</PP_HEADER>


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  3.76268260054E-05  4.26366448906E-05  4.83134759966E-05  5.47461183846E-05
  6.20351939981E-05  7.02947181015E-05  7.96538804923E-05  9.02590670734E-05
  1.02276146504E-04  1.15893063876E-04  1.31322760171E-04  1.48806539032E-04
  1.68617788714E-04  1.91066269775E-04  2.16502973969E-04  2.45325533472E-04
  2.77984505266E-04  3.14990335699E-04  3.56921347897E-04  4.04432709148E-04
  4.58266689836E-04  5.19264139347E-04  5.88377611802E-04  6.66686119979E-04
  7.55411896137E-04  8.55939322567E-04  9.69836333263E-04  1.09887863856E-03
  1.24507723050E-03  1.41070915394E-03  1.59835264633E-03  1.81092656772E-03
  2.05173498719E-03  2.32451754853E-03  2.63350629275E-03  2.98348956225E-03
  3.37988402348E-03  3.82881566220E-03  4.33721097344E-03  4.91289923416E-03
  5.56472713972E-03  6.30268694773E-03  7.13806021803E-03  8.08357780342E-03
  9.15359750428E-03  1.03643010384E-02  1.17339147012E-02  1.32829438689E-02
  1.50344441515E-02  1.70143007686E-02  1.92515446206E-02  2.17786815715E-02
  2.46320459746E-02  2.78521710565E-02  3.14841673593E-02  3.55781014351E-02
  4.01893625587E-02  4.53789961118E-02  5.12139792611E-02  5.77674005306E-02
  6.51185069706E-02  7.33525396219E-02  8.25603041687E-02  9.28373649420E-02
  1.04282737338E-01  1.16996934457E-01  1.31079243130E-01  1.46623886441E-01
  1.63715047117E-01  1.82420377714E-01  2.02782808109E-01  2.24810548755E-01
  2.48465199847E-01  2.73648084104E-01  3.00185326738E-01  3.27812399982E-01
  3.56159460641E-01  3.84739417209E-01  4.12940810419E-01  4.40028097861E-01
  4.65151376115E-01  4.87366679709E-01  5.05666166127E-01  5.19015392933E-01
  5.26393926962E-01  5.26835804051E-01  5.19471260910E-01  5.03579745265E-01
  4.78672444752E-01  4.44625143102E-01  4.01867246381E-01  3.51597300323E-01
  2.95945084427E-01  2.37962728996E-01  1.81340488322E-01  1.29829589737E-01
  8.64986417912E-02  5.30776474613E-02  2.96619360508E-02  1.49119865618E-02
  6.65329055171E-03  2.59514125071E-03  8.70119407684E-04  2.46052084818E-04
  5.74321974426E-05  1.07984938362E-05  1.59083078073E-06  1.77949059827E-07
  1.45850750647E-08  8.41254165787E-10  3.26196876707E-11  8.07294744520E-13
  1.19996822079E-14  1.13843352523E-16  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  </PP_BETA>
  <PP_DIJ>
    2                  Number of nonzero Dij
    1    1  2.74281031275E+00
    2    2  6.93544664074E+00
  </PP_DIJ>
</PP_NONLOCAL>


<PP_PSWFC>
3S    0  2.00          Wavefunction
  1.07956380000E-04  1.14919060000E-04  1.22330810000E-04  1.30220610000E-04
  1.38619290000E-04  1.47559660000E-04  1.57076680000E-04  1.67207550000E-04
  1.77991860000E-04  1.89471770000E-04  2.01692160000E-04  2.14700800000E-04
  2.28548560000E-04  2.43289570000E-04  2.58981480000E-04  2.75685650000E-04
  2.93467420000E-04  3.12396340000E-04  3.32546460000E-04  3.53996620000E-04
  3.76830770000E-04  4.01138280000E-04  4.27014320000E-04  4.54560210000E-04
  4.83883870000E-04  5.15100200000E-04  5.48331550000E-04  5.83708260000E-04
  6.21369120000E-04  6.61461970000E-04  7.04144300000E-04  7.49583880000E-04
  7.97959460000E-04  8.49461500000E-04  9.04292990000E-04  9.62670280000E-04
  1.02482400000E-03  1.09100010000E-03  1.16146080000E-03  1.23648590000E-03
  1.31637390000E-03  1.40144340000E-03  1.49203460000E-03  1.58851090000E-03
  1.69126070000E-03  1.80069900000E-03  1.91727000000E-03  2.04144910000E-03
  2.17374560000E-03  2.31470540000E-03  2.46491410000E-03  2.62500090000E-03
  2.79564220000E-03  2.97756610000E-03  3.17155740000E-03  3.37846360000E-03
  3.59920080000E-03  3.83476170000E-03  4.08622360000E-03  4.35475840000E-03
  4.64164400000E-03  4.94827720000E-03  5.27618900000E-03  5.62706270000E-03
  6.00275440000E-03  6.40531800000E-03  6.83703360000E-03  7.30044250000E-03
  7.79838720000E-03  8.33405950000E-03  8.91105870000E-03  9.53345900000E-03
  1.02058920000E-02  1.09336450000E-02  1.17227770000E-02  1.25802610000E-02
  1.35141560000E-02  1.45338060000E-02  1.56500920000E-02  1.68757260000E-02
  1.82256140000E-02  1.97172850000E-02  2.13714210000E-02  2.32124830000E-02
  2.52694790000E-02  2.75768800000E-02  3.01757200000E-02  3.31149100000E-02
  3.64527990000E-02  4.02590070000E-02  4.46165630000E-02  4.96243440000E-02
  5.53998030000E-02  6.20819160000E-02  6.98342050000E-02  7.88475720000E-02
  8.93425280000E-02  1.01570160000E-01  1.15810870000E-01  1.32369700000E-01
  1.51566420000E-01  1.73718770000E-01  1.99116700000E-01  2.27986410000E-01
  2.60443940000E-01  2.96440370000E-01  3.35704150000E-01  3.77689670000E-01
  4.21544870000E-01  4.66111850000E-01  5.09971510000E-01  5.51535380000E-01
  5.89175470000E-01  6.21370260000E-01  6.46837390000E-01  6.64626120000E-01
  6.74155240000E-01  6.75200750000E-01  6.67852450000E-01  6.52462930000E-01
  6.29605650000E-01  6.00045250000E-01  5.64713430000E-01  5.24680510000E-01
  4.81117630000E-01  4.35249910000E-01  3.88305210000E-01  3.41463500000E-01
  2.95810490000E-01  2.52298260000E-01  2.11714500000E-01  1.74661680000E-01
  1.41547100000E-01  1.12583950000E-01  8.78031150000E-02  6.70743360000E-02
  5.01348380000E-02  3.66227820000E-02  2.61126100000E-02  1.81493530000E-02
  1.22792900000E-02  8.07493170000E-03  5.15312670000E-03  3.18595730000E-03
  1.90489680000E-03  1.09936200000E-03  6.11179200000E-04  3.26599510000E-04
  1.67369340000E-04  8.20485660000E-05  3.83743710000E-05  1.70739490000E-05
  7.20382900000E-06  2.87115540000E-06  1.07789350000E-06  3.79763370000E-07
  1.25034800000E-07  3.82957100000E-08  1.08575410000E-08  2.83436650000E-09
  6.77416500000E-10  1.47785090000E-10  3.19043390000E-11  6.22689270000E-12
  1.09161570000E-12  1.70701370000E-13  2.36358520000E-14  2.87517460000E-15
  3.04710810000E-16  2.78856130000E-17  2.18288160000E-18
3P    1  1.00          Wavefunction
  3.21199750000E-07  3.63967070000E-07  4.12428800000E-07  4.67343160000E-07
  5.29569320000E-07  6.00080830000E-07  6.79980880000E-07  7.70519580000E-07
  8.73113430000E-07  9.89367610000E-07  1.12110100000E-06  1.27037460000E-06
  1.43952400000E-06  1.63119570000E-06  1.84838850000E-06  2.09450070000E-06
  2.37338290000E-06  2.68939860000E-06  3.04749230000E-06  3.45326690000E-06
  3.91307130000E-06  4.43410000000E-06  5.02450560000E-06  5.69352610000E-06
  6.45163000000E-06  7.31067990000E-06  8.28411810000E-06  9.38717730000E-06
  1.06371190000E-05  1.20535040000E-05  1.36584970000E-05  1.54772180000E-05
  1.75381310000E-05  1.98734920000E-05  2.25198570000E-05  2.55186480000E-05
  2.89168110000E-05  3.27675460000E-05  3.71311450000E-05  4.20759340000E-05
  4.76793520000E-05  5.40291600000E-05  6.12248260000E-05  6.93790850000E-05
  7.86197150000E-05  8.90915480000E-05  1.00958750000E-04  1.14407410000E-04
  1.29648490000E-04  1.46921140000E-04  1.66496500000E-04  1.88681990000E-04
  2.13826190000E-04  2.42324390000E-04  2.74624900000E-04  3.11236210000E-04
  3.52735140000E-04  3.99776110000E-04  4.53101710000E-04  5.13554730000E-04
  5.82091870000E-04  6.59799360000E-04  7.47910850000E-04  8.47827820000E-04
  9.61142890000E-04  1.08966650000E-03  1.23545780000E-03  1.40085920000E-03
  1.58853760000E-03  1.80153010000E-03  2.04329820000E-03  2.31778930000E-03
  2.62950830000E-03  2.98360060000E-03  3.38594820000E-03  3.84328140000E-03
  4.36330900000E-03  4.95487000000E-03  5.62811080000E-03  6.39469200000E-03
  7.26803110000E-03  8.26358500000E-03  9.39918180000E-03  1.06954080000E-02
  1.21760590000E-02  1.38686620000E-02  1.58050860000E-02  1.80222300000E-02
  2.05628180000E-02  2.34762850000E-02  2.68197500000E-02  3.06590650000E-02
  3.50698990000E-02  4.01387920000E-02  4.59640960000E-02  5.26566470000E-02
  6.03399710000E-02  6.91497770000E-02  7.92323740000E-02  9.07416410000E-02
  1.03834110000E-01  1.18661770000E-01  1.35362300000E-01  1.54046660000E-01
  1.74784460000E-01  1.97587900000E-01  2.22395700000E-01  2.49059050000E-01
  2.77331640000E-01  3.06865840000E-01  3.37216100000E-01  3.67849770000E-01
  3.98164290000E-01  4.27508620000E-01  4.55207200000E-01  4.80584730000E-01
  5.02991180000E-01  5.21826670000E-01  5.36565610000E-01  5.46778730000E-01
  5.52151120000E-01  5.52494640000E-01  5.47753720000E-01  5.38004870000E-01
  5.23450980000E-01  5.04411860000E-01  4.81312090000E-01  4.54667140000E-01
  4.25067690000E-01  3.93162260000E-01  3.59638010000E-01  3.25199670000E-01
  2.90547120000E-01  2.56352440000E-01  2.23237380000E-01  1.91752690000E-01
  1.62360550000E-01  1.35421200000E-01  1.11185000000E-01  8.97902870000E-02
  7.12672710000E-02  5.55476790000E-02  4.24792180000E-02  3.18436190000E-02
  2.33766560000E-02  1.67884360000E-02  1.17823210000E-02  8.07114990000E-03
  5.38984240000E-03  3.50396100000E-03  2.21430010000E-03  1.35795770000E-03
  8.06615820000E-04  4.62950900000E-04  2.56491660000E-04  1.36891940000E-04
  7.02072540000E-05  3.45103460000E-05  1.62132070000E-05  7.25854550000E-06
  3.08683590000E-06  1.24276570000E-06  4.71960070000E-07  1.68421100000E-07
  5.62670220000E-08  1.76079440000E-08  5.45708980000E-09  1.56576070000E-09
  4.13837380000E-10  1.00221980000E-10  2.21139190000E-11
</PP_PSWFC>


<PP_RHOATOM>
  2.33092631347E-08  2.64129131746E-08  2.99298242480E-08  3.39150329472E-08
  3.84308955639E-08  4.35480666156E-08  4.93466291736E-08  5.59173232544E-08
  6.33629667796E-08  7.18000821021E-08  8.13607116784E-08  9.21944808929E-08
  1.04470960785E-07  1.18382290541E-07  1.34146230506E-07  1.52009542165E-07
  1.72251886149E-07  1.95190179356E-07  2.21183583326E-07  2.50639138995E-07
  2.84018170565E-07  3.21843500606E-07  3.64707704627E-07  4.13282385270E-07
  4.68328822822E-07  5.30709878121E-07  6.01403604063E-07  6.81518784682E-07
  7.72312314880E-07  8.75209162471E-07  9.91824944985E-07  1.12399153059E-06
  1.27378618565E-06  1.44356463565E-06  1.63599876749E-06  1.85411933739E-06
  2.10136464391E-06  2.38163614847E-06  2.69936110180E-06  3.05956514602E-06
  3.46795380981E-06  3.93100635694E-06  4.45608297451E-06  5.05154721627E-06
  5.72690657032E-06  6.49297108113E-06  7.36204117500E-06  8.34811791124E-06
  9.46714859800E-06  1.07373079990E-05  1.21793241253E-05  1.38168603434E-05
  1.56769522604E-05  1.77905208697E-05  2.01929715187E-05  2.29249005715E-05
  2.60329148764E-05  2.95706155297E-05  3.35997477780E-05  3.81915799054E-05
  4.34285489906E-05  4.94062296915E-05  5.62357113670E-05  6.40464812718E-05
  7.29899164284E-05  8.32435704435E-05  9.50164128706E-05  1.08555327890E-04
  1.24153137549E-04  1.42158606200E-04  1.62989001844E-04  1.87145828249E-04
  2.15234776931E-04  2.47991058512E-04  2.86311646397E-04  3.31296745576E-04
  3.84303290214E-04  4.47013770408E-04  5.21526390394E-04  6.10472341829E-04
  7.17170287425E-04  8.45829492595E-04  1.00181988963E-03  1.19203048634E-03
  1.42534955063E-03  1.71330840674E-03  2.07094889850E-03  2.51799530279E-03
  3.08044259397E-03  3.79271124665E-03  4.70057437793E-03  5.86512930153E-03
  7.36817416075E-03  9.31945121168E-03  1.18663304971E-02  1.52066016939E-02
  1.96050867191E-02  2.54146864640E-02  3.31020843100E-02  4.32775203676E-02
  5.67262817427E-02  7.44370377602E-02  9.76178726991E-02  1.27685979747E-01
  1.66211699223E-01  2.14794764158E-01  2.74854400033E-01  3.47329384036E-01
  4.32312993392E-01  5.28687157180E-01  6.33856580123E-01  7.43696004073E-01
  8.52790270731E-01  9.54965620199E-01  1.04401081314E+00  1.11441744148E+00
  1.16197070240E+00  1.18409517912E+00  1.17995644378E+00  1.15038272963E+00
  1.09767740834E+00  1.02535893132E+00  9.37836653819E-01  8.40028515291E-01
  7.36949276257E-01  6.33316292819E-01  5.33223200206E-01  4.39916851860E-01
  3.55690233070E-01  2.81885386686E-01  2.18985557257E-01  1.66768230289E-01
  1.24488791977E-01  9.10668650892E-02  6.52537018367E-02  4.57670272219E-02
  3.13879521589E-02  2.10213577323E-02  1.37258410270E-02  8.72109366818E-03
  5.38058584160E-03  3.21595368621E-03  1.85759339146E-03  1.03431671885E-03
  5.53725309380E-04  2.84268776940E-04  1.39570168176E-04  6.53567951881E-05
  2.91064260888E-05  1.22912066239E-05  4.90607011756E-06  1.84463215446E-06
  6.50732871379E-07  2.14340022877E-07  6.57902953584E-08  1.87396916774E-08
  4.92908978162E-09  1.19096691416E-09  2.62868316997E-10  5.26864988428E-11
  9.52855679132E-12  1.54446662878E-12  2.22746309710E-13  2.83656670028E-14
  3.16597776713E-15  3.10039691965E-16  2.97798290864E-17  2.45160656968E-18
  1.71261377085E-19  1.00444452751E-20  4.89025413539E-22
</PP_RHOATOM>