mirror of https://github.com/abinit/abinit.git
9619 lines
682 KiB
XML
9619 lines
682 KiB
XML
<?xml version="1.0"?>
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<paw_dataset version="0.7">
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<atom symbol="As" Z="33.00" core="28.00" valence="5.00"/>
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<pw_ecut low="12.00" medium="12.00" high="12.00"/>
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<xc_functional type="LDA" name="PW"/>
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<generator type="scalar-relativistic" name="atompaw-4.0.0.12"/>
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<!-- Atompaw 4.0.0.12
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Contact info: Natalie Holzwarth
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email: natalie@wfu.edu, web: pwpaw.wfu.edu
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Energy units=Hartree, length units=bohr
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PAW functions generated on 03/29/2016, 16:01:07.982
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by F. Jollet and M.Torrent
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JTH table v1.0
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The input file is available at the end of this file
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Atompaw -->
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<ae_energy kinetic=" 2.30038131712135464E+03" xc=" -8.05052077327326145E+01"
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electrostatic=" -4.47762960274248780E+03" total=" -2.25775349335385954E+03"/>
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<core_energy kinetic=" 2.28876575091598124E+03"/>
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<paw_radius rc=" 2.1039191166"/>
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<valence_states>
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<state n=" 4" l="0" f=" 2.0000000E+00" rc=" 2.0000037236" e="-5.4020249E-01" id= "As1"/>
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<state l="0" rc=" 2.0000037236" e=" 2.5000000E-01" id= "As2"/>
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<state n=" 4" l="1" f=" 3.0000000E+00" rc=" 1.8073151883" e="-1.9630392E-01" id= "As3"/>
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<state l="1" rc=" 1.8073151883" e=" 5.0000000E-01" id= "As4"/>
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</valence_states>
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<radial_grid eq="r=a*(exp(d*i)-1)" a=" 2.5579036841475903E-04" d=" 8.4410821576870482E-03" istart="0" iend=" 1499" id="log1">
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<values>
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|
9.2377125529410671E-09 7.8992598408277377E-09 6.7467440410824994E-09
|
|
5.7555112971840383E-09 4.9040100521912663E-09 4.1734233102158779E-09
|
|
3.5473415490429433E-09 3.0114721536188664E-09 2.5533816171680627E-09
|
|
2.1622671040416249E-09 1.8287542878910193E-09 1.5447186721744633E-09
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|
1.3031278690575752E-09 1.0979025591044568E-09 9.2379407934081641E-10
|
|
7.7627679280640203E-10 6.5145358002390850E-10 5.4597296324891314E-10
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|
4.5695652921024418E-10 3.8193545651102922E-10 3.1879508107652581E-10
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|
2.6572654807567955E-10 2.2118470261246525E-10 1.8385146511942914E-10
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|
1.5260402166545037E-10 1.2648723512891502E-10 1.0468975114479541E-10
|
|
8.6523333612973825E-11 7.1405019006822278E-11 5.8841727346766025E-11
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|
4.8417011057651166E-11 3.9779661520993972E-11 3.2633927431542284E-11
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|
2.6731129500775123E-11 2.1862483009897741E-11 1.7852963559211756E-11
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|
1.4556072415112652E-11 1.1849376416368924E-11 9.6307137362670780E-12
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|
7.8149711497083239E-12 6.3313510440406357E-12 5.1210574373496382E-12
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|
4.1353399063610233E-12 3.3338427381542763E-12 2.6832139491118908E-12
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|
2.1559351893914869E-12 1.7293390864447559E-12 1.3847853789812988E-12
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|
1.1069713442720510E-12 8.8335560759110319E-13 7.0367751449754269E-13
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|
5.5955690788339668E-13 4.4416143815556938E-13 3.5193049582598805E-13
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|
2.7834653445781882E-13 2.1974598636021780E-13 1.7316319691661267E-13
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|
1.3620184497787161E-13 1.0692920242945643E-13 8.3789336433719848E-14
|
|
6.5531984877439429E-14 5.1154416639804768E-14 3.9853932910405256E-14
|
|
3.0989203252472617E-14 2.4048814455697828E-14 1.8625744958344712E-14
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|
1.4396700584998839E-14 1.1105399666680771E-14 8.5490884270221326E-15
|
|
6.5676840964143025E-15 5.0350513068072024E-15 3.8520068436839968E-15
|
|
2.9407218255974019E-15 2.2402514127723832E-15 1.7029723803273178E-15
|
|
1.2917501515981848E-15 9.7769070402377081E-16 7.3836041730393617E-16
|
|
5.5637950417241674E-16 4.1831304350022532E-16 3.1379856896772502E-16
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|
2.3486127336826291E-16 1.7537768185255733E-16 1.3065655135783834E-16
|
|
9.7112118080283274E-17 7.2009928188783286E-17 5.3269585550474210E-17
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|
3.9312027775567236E-17 2.8941556705225897E-17 2.1254930622642757E-17
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|
1.5571477922454226E-17 1.1379500875904429E-17 8.2952723867544638E-18
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|
6.0317438725125282E-18 4.3747234201891053E-18 3.1647861339485969E-18
|
|
2.2835719388789420E-18 1.6434330656216636E-18 1.1796323752217391E-18
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|
8.4447918873914031E-19 6.0293293564320390E-19 4.2931588152112267E-19
|
|
3.0486165807213089E-19 2.1589197510587111E-19 1.5246419984505982E-19
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|
1.0737092817479837E-19 7.5401964467000340E-20 5.2801386592713839E-20
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|
3.6869241916817278E-20 2.5670168191308864E-20 1.7820839896706921E-20
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|
1.2335359277294573E-20 8.5131200857264663E-21 5.8577129696384006E-21
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|
4.0184516136084529E-21 2.7483345126589356E-21 1.8739129041984513E-21
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|
1.2737577779062807E-21 8.6311867233160099E-22 5.8302727719130476E-22
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|
3.9258194277443541E-22 2.6350152759517398E-22 1.7629318109959987E-22
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|
1.1756432095835593E-22 7.8143201682896915E-23 5.1769072596775861E-23
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|
3.4182268029508090E-23 2.2494189662719606E-23 1.4752526173612332E-23
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|
9.6422074385112989E-24 6.2804093049880346E-24 4.0765060058667772E-24
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|
2.6367201383441748E-24 1.6994282766994489E-24 1.0914188033325824E-24
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|
6.9841994552604868E-25 4.4531277785154478E-25 2.8289391198198246E-25
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|
1.7905170145339070E-25 1.1290575559129642E-25 7.0928821725930431E-26
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|
4.4389942676460364E-26 2.7674999458428753E-26 1.7187699849005953E-26
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1.0633121825783966E-26 6.5524297437080151E-27 4.0218702492104271E-27
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2.4588003124942985E-27 1.4971774746679897E-27 9.0795286826426038E-28
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|
5.4837591333666782E-28 3.2984006335312527E-28 1.9757100282040108E-28
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|
1.1784805934575871E-28 6.9998000740546304E-29 4.1399701888834465E-29
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|
2.4380434668031110E-29 1.4295602692183132E-29 8.3457293926020627E-30
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|
4.8507713644475349E-30 2.8068921507885548E-30 1.6169353709094931E-30
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|
9.2724622247552292E-31 5.2931753530216739E-31 3.0077343029854359E-31
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|
1.7011698364340630E-31 9.5768743890017653E-32 5.3659988221737991E-32
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|
2.9923378403039664E-32 1.6606817182808372E-32 9.1719192851186626E-33
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|
5.0409715269796032E-33 2.7569600714175515E-33 1.5003437695916417E-33
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|
8.1241299013616152E-34 4.3769367187206177E-34 2.3461317754996060E-34
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|
1.2511359406641616E-34 6.6375475353155775E-35 3.5030211253143283E-35
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|
1.8390375514159392E-35 9.6035492036916253E-36 4.9882326169040834E-36
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|
2.5770073899108300E-36 1.3240938519307009E-36 6.7660616459102051E-37
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|
3.4383254064667443E-37 1.7375265334032228E-37 8.7310964147133939E-38
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|
4.3625281886268053E-38 2.1672994023988100E-38 1.0705074224346311E-38
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5.2568948172950998E-39 2.5663522915261689E-39 1.2454577736180746E-39
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6.0082179380284182E-40 2.8810068216317318E-40 1.3731015400611105E-40
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6.5042678080366196E-41 3.0620269993453160E-41 1.4325563630899135E-41
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6.6601436527336836E-42 3.0768161434782994E-42 1.4123498040434968E-42
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6.4414309737695684E-43 2.9187595058478444E-43 1.3139123826456119E-43
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5.8757543503273175E-44 2.6101703570608362E-44 1.1517484848639020E-44
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5.0479847810668288E-45 2.1976621604599822E-45 9.5018059192514921E-46
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|
4.0796852745863914E-46 1.7393893519173901E-46 7.3636092842534679E-47
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|
</pseudo_valence_density>
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|
<zero_potential grid="log1" rc=" 2.1039191165506512">
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|
2.0065877724767684E+01 2.0065877724684498E+01 2.0065877724431239E+01
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2.0065877693463641E+01 2.0065877689585331E+01 2.0065877685444846E+01
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2.0065874149292370E+01 2.0065874053475497E+01 2.0065873955563301E+01
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2.0065866339801666E+01 2.0065866083680064E+01 2.0065865822502090E+01
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2.0065865556175766E+01 2.0065865284607458E+01 2.0065865007701948E+01
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2.0065864725362289E+01 2.0065864437489910E+01 2.0065864143984427E+01
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2.0065863844743724E+01 2.0065863539663955E+01 2.0065863228639319E+01
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2.0065862911562267E+01 2.0065862588323363E+01 2.0065862258811205E+01
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2.0065861922912454E+01 2.0065861580511818E+01 2.0065861231491951E+01
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2.0065860875733431E+01 2.0065860513114824E+01 2.0065860143512502E+01
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2.0065859766800713E+01 2.0065859382851471E+01 2.0065858991534608E+01
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2.0065858592717603E+01 2.0065858186265700E+01 2.0065857772041728E+01
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2.0065857349906132E+01 2.0065856919716939E+01 2.0065856481329686E+01
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2.0065856034597392E+01 2.0065855579370524E+01 2.0065855115496891E+01
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2.0065854642821709E+01 2.0065854161187442E+01 2.0065853670433864E+01
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2.0065853170397915E+01 2.0065852660913649E+01 2.0065852141812336E+01
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2.0065851612922224E+01 2.0065851074068608E+01 2.0065850525073717E+01
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2.0065849965756687E+01 2.0065849395933526E+01 2.0065848815417020E+01
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2.0065752684077381E+01 2.0065750348977943E+01 2.0065747972206662E+01
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2.0065693851371293E+01 2.0065690470789484E+01 2.0065687030364696E+01
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2.0065622940427307E+01 2.0065618308286094E+01 2.0065613594618689E+01
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2.0065608798014491E+01 2.0065603917038750E+01 2.0065598950232076E+01
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2.0065561651363716E+01 2.0065555942275399E+01 2.0065550133042038E+01
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2.0065544221933667E+01 2.0065538207190688E+01 2.0065532087023350E+01
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2.0065525859611189E+01 2.0065519523102516E+01 2.0065513075613953E+01
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2.0065506515229792E+01 2.0065499840001532E+01 2.0065493047947228E+01
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|
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
|
|
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
|
|
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
|
|
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
|
|
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
|
|
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
|
|
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
|
|
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
|
|
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
|
|
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
|
|
</projector_function>
|
|
<kinetic_energy_differences>
|
|
2.7445297252194920E+00 2.4639681360052222E+01 0.0000000000000000E+00
|
|
0.0000000000000000E+00 2.4639681360052222E+01 2.1938277478088975E+02
|
|
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
|
|
0.0000000000000000E+00 1.3273614559442657E+00 4.5417269735330787E+00
|
|
0.0000000000000000E+00 0.0000000000000000E+00 4.5417269735330787E+00
|
|
1.5498009597090071E+01
|
|
</kinetic_energy_differences>
|
|
<exact_exchange_X_matrix>
|
|
-1.5171048531438486E-01 -1.2913847311005713E+00 0.0000000000000000E+00
|
|
0.0000000000000000E+00 -1.2913847311005713E+00 -1.1205186840645759E+01
|
|
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
|
|
0.0000000000000000E+00 -8.1410406429884258E-02 -2.6399185642909584E-01
|
|
0.0000000000000000E+00 0.0000000000000000E+00 -2.6399185642909584E-01
|
|
-8.6962175809271036E-01
|
|
</exact_exchange_X_matrix>
|
|
<exact_exchange core-core=" -8.0316482427665818E+01"/>
|
|
<!-- Program: atompaw - input data follows:
|
|
As 33 ! Definition of material
|
|
XC_LDA_X+XC_LDA_C_PW scalarrelativistic loggrid 1500
|
|
4 4 3 0 0 0 ! Max. n per angular momentum: 4s 3p 3d
|
|
4 1 3
|
|
3 2 10.0
|
|
0 0 0
|
|
c
|
|
c
|
|
c
|
|
v
|
|
c
|
|
c
|
|
v
|
|
c
|
|
2 ! Max. l for partial waves basis
|
|
2.1 1.8 2.1 1.25 ! r_PAW radius
|
|
y ! Do we add an additional s partial wave ? no
|
|
0.5
|
|
n
|
|
y
|
|
1.0
|
|
n ! Do we add an additional p partial wave ? no
|
|
n ! Do we add an additional d partial wave ? no
|
|
custom polynom2 7 10.0 vanderbiltortho besselshape ! Scheme for PS partial waves and projectors
|
|
2 -0.30 ultrasoft ! Scheme for pseudopotential (l_loc=3, E_loc=0Ry)
|
|
2.0 ! r_c matching radius for first s partial wav
|
|
2.0 ! r_c matching radius for second s partial wave
|
|
1.8 ! r_c matching radius for first p partial wave
|
|
1.8 ! r_c matching radius for second p partial wave
|
|
XMLOUT
|
|
default
|
|
END
|
|
Program: atompaw - input end -->
|
|
</paw_dataset>
|