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- Committer: Alberto Garcia
- Date: 2016-06-23 10:02:59 UTC
- mto: (483.11.3 4.0-xc) (560.3.1 4.1-ag)
- mto: This revision was merged to the branch mainline in revision 525.
- Revision ID: albertog@icmab.es-20160623100259-mewju7fsd2toyp1r
Tags: 4.0-release, v4.0
Release of siesta-4.0
* Update Docs/release_notes.4.0
* Update list of contributors.
* Add some more documentation and comments, and clarify notes in
output for the recet electric-field/slab-dipole-correction fix.
* Remove Util/pseudo-xml
* Other minor changes in README files
* Update Docs/release_notes.4.0
* Update list of contributors.
* Add some more documentation and comments, and clarify notes in
output for the recet electric-field/slab-dipole-correction fix.
* Remove Util/pseudo-xml
* Other minor changes in README files
- files removed:
- Docs/Changelog-from-trunk-462.txt
- Util/pseudo-xml
- files renamed:
- Docs/release_notes.4.0-beta => Docs/release_notes.4.0
- files modified:
- Docs/CHANGES
added
removed
Util/pseudo-xml/Fe.xml
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<?xml version="1.0" encoding="UTF-8" ?>
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<pseudo>
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<header symbol="Fe" atomic-number="26.0000000000" zval="8.00000000000"
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creator="ATM3" date="no_date" flavor="Troullier-Martins" relativistic="yes"
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polarized="yes" core-corrections="yes" xc-functional-type="GGA"
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xc-functional-parametrization="Perdew-Burke-Ernzerhof" />
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<grid type="log" units="bohr" scale="0.953366221795E-04"
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step="0.125000000000E-01" npts="1123" />
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<semilocal units="rydberg" format="r*V" npots-down="4" npots-up="3">
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<vps principal-n="4" l="s" cutoff="1.99741877241" occupation="2.00000000000"
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spin="-1">
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<radfunc>
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<grid type="log" units="bohr" scale="0.953366221795E-04"
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step="0.125000000000E-01" npts="1123" />
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<data>
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3.250065184176E-06 3.306000852489E-06 3.362640104895E-06 3.419991791394E-06
1789
3.478064873301E-06 3.536868424656E-06 3.596411633632E-06 3.656703803976E-06
1790
3.717754356463E-06 3.779572830366E-06 3.842168884947E-06 3.905552300967E-06
1791
3.969732982215E-06 4.034720957051E-06 4.100526379980E-06 4.167159533231E-06
1792
4.234630828373E-06 4.302950807930E-06 4.372130147040E-06 4.442179655114E-06
1793
4.513110277531E-06 4.584933097344E-06 4.657659337017E-06 4.731300360170E-06
1794
4.805867673365E-06 4.881372927896E-06 4.957827921611E-06 5.035244600760E-06
1795
5.113635061856E-06 5.193011553569E-06 5.273386478636E-06 5.354772395803E-06
1796
5.437182021785E-06 5.520628233253E-06 5.605124068849E-06 5.690682731219E-06
1797
5.777317589077E-06 5.865042179297E-06 5.953870209022E-06 6.043815557816E-06
1798
6.134892279820E-06 6.227114605960E-06 6.320496946159E-06 6.415053891599E-06
1799
6.510800216996E-06 6.607750882906E-06 6.705921038069E-06 6.805326021773E-06
1800
6.905981366246E-06 7.007902799091E-06 7.111106245741E-06 7.215607831944E-06
1801
7.321423886286E-06 7.428570942737E-06 7.537065743246E-06 7.646925240349E-06
1802
7.758166599808E-06 7.870807203317E-06 7.984864651200E-06 8.100356765164E-06
1803
8.217301591088E-06 8.335717401837E-06 8.455622700122E-06 8.577036221389E-06
1804
8.699976936755E-06 8.824464055947E-06 8.950517030339E-06 9.078155555957E-06
1805
9.207399576585E-06 9.338269286864E-06 9.470785135456E-06 9.604967828223E-06
1806
9.740838331488E-06 9.878417875297E-06 1.001772795673E-05 1.015879034327E-05
1807
1.030162707620E-05 1.044626047406E-05 1.059271313611E-05 1.074100794586E-05
1808
1.089116807469E-05 1.104321698544E-05 1.119717843603E-05 1.135307648327E-05
1809
1.151093548654E-05 1.167078011163E-05 1.183263533460E-05 1.199652644564E-05
1810
1.216247905308E-05 1.233051908736E-05 1.250067280506E-05 1.267296679306E-05
1811
1.284742797262E-05 1.302408360368E-05 1.320296128905E-05 1.338408897871E-05
1812
1.356749497423E-05 1.375320793318E-05 1.394125687358E-05 1.413167117847E-05
1813
1.432448060047E-05 1.451971526643E-05 1.471740568218E-05 1.491758273725E-05
1814
1.512027770970E-05 1.532552227104E-05 1.553334849115E-05 1.574378884330E-05
1815
1.595687620922E-05 1.617264388424E-05 1.639112558252E-05 1.661235544223E-05
1816
1.683636803102E-05 1.706319835131E-05 1.729288184579E-05 1.752545440297E-05
1817
1.776095236279E-05 1.799941252229E-05 1.824087214135E-05 1.848536894852E-05
1818
1.873294114694E-05 1.898362742025E-05 1.923746693869E-05 1.949449936524E-05
1819
1.975476486168E-05 2.001830409509E-05 2.028515824396E-05 2.055536900479E-05
1820
2.082897859861E-05 2.110602977744E-05 2.138656583109E-05 2.167063059388E-05
1821
2.195826845154E-05 2.224952434806E-05 2.254444379275E-05 2.284307286737E-05
1822
2.314545823336E-05 2.345164713900E-05 2.376168742694E-05 2.407562754165E-05
1823
2.439351653684E-05 2.471540408338E-05 2.504134047682E-05 2.537137664539E-05
1824
2.570556415790E-05 2.604395523185E-05 2.638660274150E-05 2.673356022626E-05
1825
2.708488189894E-05 2.744062265424E-05 2.780083807739E-05 2.816558445278E-05
1826
2.853491877276E-05 2.890889874660E-05 2.928758280942E-05 2.967103013136E-05
1827
3.005930062686E-05 3.045245496396E-05 3.085055457384E-05 3.125366166036E-05
1828
3.166183920982E-05 3.207515100082E-05 3.249366161414E-05 3.291743644291E-05
1829
3.334654170285E-05 3.378104444247E-05 3.422101255374E-05 3.466651478260E-05
1830
3.511762073963E-05 3.557440091106E-05 3.603692666974E-05 3.650527028623E-05
1831
3.697950494026E-05 3.745970473184E-05 3.794594469321E-05 3.843830080037E-05
1832
3.893684998497E-05 3.944167014626E-05 3.995284016353E-05 4.047043990805E-05
1833
4.099455025584E-05 4.152525310024E-05 4.206263136464E-05 4.260676901548E-05
1834
4.315775107533E-05 4.371566363630E-05 4.428059387340E-05 4.485263005805E-05
1835
4.543186157207E-05 4.601837892164E-05 4.661227375121E-05 4.721363885807E-05
1836
4.782256820676E-05 4.843915694372E-05 4.906350141216E-05 4.969569916722E-05
1837
5.033584899101E-05 5.098405090833E-05 5.164040620193E-05 5.230501742878E-05
1838
5.297798843567E-05 5.365942437569E-05 5.434943172457E-05 5.504811829739E-05
1839
5.575559326530E-05 5.647196717273E-05 5.719735195453E-05 5.793186095358E-05
1840
5.867560893837E-05 5.942871212101E-05 6.019128817541E-05 6.096345625565E-05
1841
6.174533701451E-05 6.253705262244E-05 6.333872678664E-05 6.415048477030E-05
1842
6.497245341221E-05 6.580476114669E-05 6.664753802342E-05 6.750091572811E-05
1843
6.836502760267E-05 6.924000866621E-05 7.012599563648E-05 7.102312695060E-05
1844
7.193154278725E-05 7.285138508812E-05 7.378279758040E-05 7.472592579922E-05
1845
7.568091711039E-05 7.664792073290E-05 7.762708776328E-05 7.861857119819E-05
1846
7.962252595898E-05 8.063910891546E-05 8.166847891092E-05 8.271079678636E-05
1847
8.376622540604E-05 8.483492968273E-05 8.591707660375E-05 8.701283525652E-05
1848
8.812237685563E-05 8.924587476906E-05 9.038350454560E-05 9.153544394223E-05
1849
9.270187295155E-05 9.388297383062E-05 9.507893112857E-05 9.628993171619E-05
1850
9.751616481468E-05 9.875782202525E-05 1.000150973594E-04 1.012881872687E-04
1851
1.025772906760E-04 1.038826090062E-04 1.052043462177E-04 1.065427088346E-04
1852
1.078979059785E-04 1.092701494017E-04 1.106596535196E-04 1.120666354450E-04
1853
1.134913150214E-04 1.149339148578E-04 1.163946603630E-04 1.178737797813E-04
1854
1.193715042277E-04 1.208880677245E-04 1.224237072375E-04 1.239786627132E-04
1855
1.255531771163E-04 1.271474964672E-04 1.287618698813E-04 1.303965496074E-04
1856
1.320517910671E-04 1.337278528947E-04 1.354249969776E-04 1.371434884978E-04
1857
1.388835959723E-04 1.406455912958E-04 1.424297497830E-04 1.442363502119E-04
1858
1.460656748663E-04 1.479180095812E-04 1.497936437872E-04 1.516928705548E-04
1859
1.536159866409E-04 1.555632925356E-04 1.575350925081E-04 1.595316946553E-04
1860
1.615534109487E-04 1.636005572846E-04 1.656734535323E-04 1.677724235846E-04
1861
1.698977954082E-04 1.720499010951E-04 1.742290769143E-04 1.764356633649E-04
1862
1.786700052282E-04 1.809324516226E-04 1.832233560577E-04 1.855430764893E-04
1863
1.878919753760E-04 1.902704197353E-04 1.926787812010E-04 1.951174360812E-04
1864
1.975867654175E-04 2.000871550440E-04 2.026189956477E-04 2.051826828302E-04
1865
2.077786171683E-04 2.104072042773E-04 2.130688548748E-04 2.157639848436E-04
1866
2.184930152978E-04 2.212563726481E-04 2.240544886683E-04 2.268878005633E-04
1867
2.297567510366E-04 2.326617883601E-04 2.356033664435E-04 2.385819449060E-04
1868
2.415979891474E-04 2.446519704209E-04 2.477443659071E-04 2.508756587879E-04
1869
2.540463383229E-04 2.572568999243E-04 2.605078452354E-04 2.637996822096E-04
1870
2.671329251874E-04 2.705080949791E-04 2.739257189450E-04 2.773863310771E-04
1871
2.808904720837E-04 2.844386894739E-04 2.880315376415E-04 2.916695779534E-04
1872
2.953533788358E-04 2.990835158635E-04 3.028605718496E-04 3.066851369375E-04
1873
3.105578086909E-04 3.144791921886E-04 3.184499001185E-04 3.224705528735E-04
1874
3.265417786480E-04 3.306642135349E-04 3.348385016275E-04 3.390652951167E-04
1875
3.433452543951E-04 3.476790481591E-04 3.520673535127E-04 3.565108560744E-04
1876
3.610102500828E-04 3.655662385056E-04 3.701795331479E-04 3.748508547652E-04
1877
3.795809331741E-04 3.843705073666E-04 3.892203256251E-04 3.941311456384E-04
1878
3.991037346205E-04 4.041388694299E-04 4.092373366902E-04 4.143999329130E-04
1879
4.196274646205E-04 4.249207484734E-04 4.302806113952E-04 4.357078907025E-04
1880
4.412034342351E-04 4.467681004870E-04 4.524027587396E-04 4.581082891981E-04
1881
4.638855831267E-04 4.697355429883E-04 4.756590825828E-04 4.816571271909E-04
1882
4.877306137150E-04 4.938804908272E-04 5.001077191145E-04 5.064132712282E-04
1883
5.127981320339E-04 5.192632987645E-04 5.258097811736E-04 5.324386016931E-04
1884
5.391507955892E-04 5.459474111232E-04 5.528295097140E-04 5.597981660997E-04
1885
5.668544685053E-04 5.739995188081E-04 5.812344327098E-04 5.885603399055E-04
1886
5.959783842593E-04 6.034897239771E-04 6.110955317880E-04 6.187969951199E-04
1887
6.265953162843E-04 6.344917126582E-04 6.424874168707E-04 6.505836769897E-04
1888
6.587817567148E-04 6.670829355657E-04 6.754885090799E-04 6.839997890076E-04
1889
6.926181035085E-04 7.013447973573E-04 7.101812321412E-04 7.191287864689E-04
1890
7.281888561756E-04 7.373628545341E-04 7.466522124646E-04 7.560583787501E-04
1891
7.655828202502E-04 7.752270221221E-04 7.849924880381E-04 7.948807404092E-04
1892
8.048933206091E-04 8.150317892012E-04 8.252977261673E-04 8.356927311368E-04
1893
8.462184236215E-04 8.568764432500E-04 8.676684500009E-04 8.785961244477E-04
1894
8.896611679943E-04 9.008653031175E-04 9.122102736155E-04 9.236978448480E-04
1895
9.353298039889E-04 9.471079602708E-04 9.590341452400E-04 9.711102130048E-04
1896
9.833380404923E-04 9.957195277000E-04 1.008256597953E-03 1.020951198163E-03
1897
1.033805299082E-03 1.046820895563E-03 1.060000006820E-03 1.073344676685E-03
1898
1.086856973870E-03 1.100538992229E-03 1.114392851010E-03 1.128420695124E-03
1899
1.142624695398E-03 1.157007048837E-03 1.171569978875E-03 1.186315735640E-03
1900
1.201246596198E-03 1.216364864815E-03 1.231672873200E-03 1.247172980752E-03
1901
1.262867574810E-03 1.278759070889E-03 1.294849912915E-03 1.311142573459E-03
1902
1.327639553970E-03 1.344343384982E-03 1.361256626343E-03 1.378381867417E-03
1903
1.395721727288E-03 1.413278854946E-03 1.431055929481E-03 1.449055660246E-03
1904
1.467280787030E-03 1.485734080200E-03 1.504418340851E-03 1.523336400919E-03
1905
1.542491123301E-03 1.561885401943E-03 1.581522161923E-03 1.601404359501E-03
1906
1.621534982167E-03 1.641917048645E-03 1.662553608903E-03 1.683447744102E-03
1907
1.704602566554E-03 1.726021219622E-03 1.747706877606E-03 1.769662745594E-03
1908
1.791892059267E-03 1.814398084684E-03 1.837184118003E-03 1.860253485180E-03
1909
1.883609541610E-03 1.907255671722E-03 1.931195288515E-03 1.955431833050E-03
1910
1.979968773867E-03 2.004809606345E-03 2.029957851995E-03 2.055417057676E-03
1911
2.081190794735E-03 2.107282658058E-03 2.133696265047E-03 2.160435254483E-03
1912
2.187503285308E-03 2.214904035287E-03 2.242641199563E-03 2.270718489093E-03
1913
2.299139628948E-03 2.327908356486E-03 2.357028419380E-03 2.386503573488E-03
1914
2.416337580561E-03 2.446534205785E-03 2.477097215133E-03 2.508030372530E-03
1915
2.539337436803E-03 2.571022158424E-03 2.603088276010E-03 2.635539512599E-03
1916
2.668379571637E-03 2.701612132720E-03 2.735240847032E-03 2.769269332472E-03
1917
2.803701168471E-03 2.838539890453E-03 2.873788983934E-03 2.909451878255E-03
1918
2.945531939882E-03 2.982032465302E-03 3.018956673458E-03 3.056307697709E-03
1919
3.094088577285E-03 3.132302248219E-03 3.170951533717E-03 3.210039133932E-03
1920
3.249567615131E-03 3.289539398202E-03 3.329956746475E-03 3.370821752819E-03
1921
3.412136325985E-03 3.453902176135E-03 3.496120799554E-03 3.538793462459E-03
1922
3.581921183901E-03 3.625504717681E-03 3.669544533258E-03 3.714040795588E-03
1923
3.758993343845E-03 3.804401668983E-03 3.850264890062E-03 3.896581729310E-03
1924
3.943350485831E-03 3.990569007954E-03 4.038234664102E-03 4.086344312161E-03
1925
4.134894267265E-03 4.183880267967E-03 4.233297440676E-03 4.283140262357E-03
1926
4.333402521378E-03 4.384077276486E-03 4.435156813790E-03 4.486632601746E-03
1927
4.538495244028E-03 4.590734430276E-03 4.643338884591E-03 4.696296311786E-03
1928
4.749593341304E-03 4.803215468726E-03 4.857146994886E-03 4.911370962477E-03
1929
4.965869090163E-03 5.020621704121E-03 5.075607667044E-03 5.130804304516E-03
1930
5.186187328832E-03 5.241730760196E-03 5.297406845376E-03 5.353185973805E-03
1931
5.409036591183E-03 5.464925110685E-03 5.520815821790E-03 5.576670796901E-03
1932
5.632449795850E-03 5.688110168454E-03 5.743606755311E-03 5.798891787042E-03
1933
5.853914782224E-03 5.908622444330E-03 5.962958557950E-03 6.016863884714E-03
1934
6.070276059280E-03 6.123129485906E-03 6.175355236061E-03 6.226880947697E-03
1935
6.277630726804E-03 6.327525051897E-03 6.376480682284E-03 6.424410570874E-03
1936
6.471223782473E-03 6.516825418554E-03 6.561116549534E-03 6.603994155800E-03
1937
6.645351078593E-03 6.685075982233E-03 6.723053328973E-03 6.759163368098E-03
1938
6.793282140858E-03 6.825281502892E-03 6.855029166041E-03 6.882388761383E-03
1939
6.907219925489E-03 6.929378412015E-03 6.948716230759E-03 6.965081816434E-03
1940
6.978320229471E-03 6.988273391231E-03 6.994780356030E-03 6.997677622445E-03
1941
6.996799486377E-03 6.991978438376E-03 6.983045607650E-03 6.969831255237E-03
1942
6.952165318702E-03 6.929878010622E-03 6.902800473077E-03 6.870765490139E-03
1943
6.833608260231E-03 6.791167230008E-03 6.743284991148E-03 6.689809241187E-03
1944
6.630593809196E-03 6.565499746750E-03 6.494396484265E-03 6.417163052313E-03
1945
6.333689367103E-03 6.243877578807E-03 6.147643480872E-03 6.044917977943E-03
1946
5.935648609380E-03 5.819801124827E-03 5.697361107614E-03 5.568335641154E-03
1947
5.432755012840E-03 5.290674449260E-03 5.142175875855E-03 4.987369693396E-03
1948
4.826396562893E-03 4.659429189660E-03 4.486674096384E-03 4.308373373862E-03
1949
4.124806396929E-03 3.936291491507E-03 3.743187536937E-03 3.545895485457E-03
1950
3.344859778013E-03 3.140569632086E-03 2.933560173014E-03 2.724413375128E-03
1951
2.513758772618E-03 2.302273892373E-03 2.090684351856E-03 1.879763554084E-03
1952
1.670331899088E-03 1.463255416417E-03 1.259443706614E-03 1.059847061005E-03
1953
8.654526088411E-04 6.772793195669E-04 4.963716661207E-04 3.237917339882E-04
1954
1.606095418205E-04 7.891324648719E-06 -1.333144771130E-04 -2.619937771056E-04
1955
-3.771861880162E-04 -4.780073522507E-04 -5.636743951608E-04 -6.335345410479E-04
1956
-6.870967930398E-04 -7.240663869794E-04 -7.443814752293E-04 -7.482511667791E-04
1957
-7.361936319025E-04 -7.090724585968E-04 -6.681288088665E-04 -6.150061494594E-04
1958
-5.517634063149E-04 -4.808712954250E-04 -4.051852923287E-04 -3.278871907010E-04
1959
-2.523854310620E-04 -1.821623056608E-04 -1.205536980251E-04 -7.044410400527E-05
1960
-3.385618218082E-05 -1.140983620067E-05 -1.620648122623E-06 -1.154958795269E-09
1961
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
1962
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
1963
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
1964
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
1965
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
1966
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
1967
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
1968
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
1969
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
1970
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
1971
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
1972
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
1973
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
1974
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
1975
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
1976
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
1977
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
1978
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
1979
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
1980
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
1981
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
1982
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
1983
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
1984
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
1985
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
1986
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
1987
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
1988
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
1989
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
1990
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
1991
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
1992
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
1993
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
1994
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
1995
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
1996
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
1997
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
1998
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
1999
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
2000
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
2001
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
2002
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
2003
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
2004
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
2005
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
2006
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
2007
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
2008
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
2009
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
2010
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
2011
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
2012
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
2013
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
2014
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
2015
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
2016
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
2017
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
2018
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
2019
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
2020
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
2021
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
2022
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
2023
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
2024
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
2025
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
2026
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
2027
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
2028
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
2029
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
2030
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
2031
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
2032
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
2033
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
2034
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
2035
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
2036
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
2037
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
2038
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
2039
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
2040
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
2041
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
2042
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
2043
2044
</data>
2045
</radfunc>
2046
</vps>
2047
</semilocal>
2048
<pseudowave-functions units="electrons/bohr^(-3/2)"
2049
format="u_n,l (r) = 1/r R_n,l (r)" n-pseudowave-functions-down="4"
2050
n-pseudowave-functions-up="3">
2051
<pswf principal-n="4" l="s" spin="-1">
2052
<radfunc>
2053
<grid type="log" units="bohr" scale="0.953366221795E-04"
2054
step="0.125000000000E-01" npts="1123" />
2055
<data>
2056
1.514062838435E-07 3.047170242919E-07 4.599561764613E-07 6.171479967856E-07
2057
7.763170468076E-07 9.374881970160E-07 1.100686630732E-06 1.265937848044E-06
2058
1.433267669792E-06 1.602702241603E-06 1.774268037973E-06 1.947991866410E-06
2059
2.123900871616E-06 2.302022539733E-06 2.482384702636E-06 2.665015542281E-06
2060
2.849943595111E-06 3.037197756511E-06 3.226807285328E-06 3.418801808439E-06
2061
3.613211325380E-06 3.810066213036E-06 4.009397230388E-06 4.211235523314E-06
2062
4.415612629462E-06 4.622560483173E-06 4.832111420474E-06 5.044298184128E-06
2063
5.259153928753E-06 5.476712225998E-06 5.697007069796E-06 5.920072881667E-06
2064
6.145944516104E-06 6.374657266012E-06 6.606246868229E-06 6.840749509108E-06
2065
7.078201830167E-06 7.318640933821E-06 7.562104389175E-06 7.808630237895E-06
2066
8.058257000154E-06 8.311023680647E-06 8.566969774689E-06 8.826135274387E-06
2067
9.088560674884E-06 9.354286980692E-06 9.623355712095E-06 9.895808911638E-06
2068
1.017168915070E-05 1.045103953613E-05 1.073390371702E-05 1.102032589148E-05
2069
1.131035081356E-05 1.160402380026E-05 1.190139073860E-05 1.220249809277E-05
2070
1.250739291143E-05 1.281612283503E-05 1.312873610327E-05 1.344528156261E-05
2071
1.376580867394E-05 1.409036752030E-05 1.441900881468E-05 1.475178390798E-05
2072
1.508874479699E-05 1.542994413256E-05 1.577543522781E-05 1.612527206644E-05
2073
1.647950931119E-05 1.683820231238E-05 1.720140711654E-05 1.756918047520E-05
2074
1.794157985371E-05 1.831866344026E-05 1.870049015496E-05 1.908711965904E-05
2075
1.947861236418E-05 1.987502944195E-05 2.027643283336E-05 2.068288525854E-05
2076
2.109445022655E-05 2.151119204530E-05 2.193317583157E-05 2.236046752125E-05
2077
2.279313387956E-05 2.323124251157E-05 2.367486187268E-05 2.412406127938E-05
2078
2.457891092004E-05 2.503948186589E-05 2.550584608214E-05 2.597807643922E-05
2079
2.645624672414E-05 2.694043165205E-05 2.743070687790E-05 2.792714900825E-05
2080
2.842983561329E-05 2.893884523889E-05 2.945425741892E-05 2.997615268768E-05
2081
3.050461259244E-05 3.103971970624E-05 3.158155764074E-05 3.213021105934E-05
2082
3.268576569034E-05 3.324830834039E-05 3.381792690805E-05 3.439471039750E-05
2083
3.497874893244E-05 3.557013377021E-05 3.616895731605E-05 3.677531313747E-05
2084
3.738929597896E-05 3.801100177673E-05 3.864052767374E-05 3.927797203486E-05
2085
3.992343446223E-05 4.057701581085E-05 4.123881820431E-05 4.190894505078E-05
2086
4.258750105915E-05 4.327459225537E-05 4.397032599907E-05 4.467481100027E-05
2087
4.538815733643E-05 4.611047646962E-05 4.684188126391E-05 4.758248600305E-05
2088
4.833240640833E-05 4.909175965662E-05 4.986066439869E-05 5.063924077781E-05
2089
5.142761044842E-05 5.222589659523E-05 5.303422395242E-05 5.385271882316E-05
2090
5.468150909930E-05 5.552072428140E-05 5.637049549896E-05 5.723095553088E-05
2091
5.810223882624E-05 5.898448152527E-05 5.987782148068E-05 6.078239827915E-05
2092
6.169835326316E-05 6.262582955307E-05 6.356497206952E-05 6.451592755600E-05
2093
6.547884460185E-05 6.645387366545E-05 6.744116709773E-05 6.844087916597E-05
2094
6.945316607793E-05 7.047818600624E-05 7.151609911310E-05 7.256706757536E-05
2095
7.363125560979E-05 7.470882949880E-05 7.579995761640E-05 7.690481045451E-05
2096
7.802356064960E-05 7.915638300967E-05 8.030345454156E-05 8.146495447862E-05
2097
8.264106430871E-05 8.383196780255E-05 8.503785104247E-05 8.625890245144E-05
2098
8.749531282254E-05 8.874727534878E-05 9.001498565329E-05 9.129864181986E-05
2099
9.259844442391E-05 9.391459656385E-05 9.524730389279E-05 9.659677465070E-05
2100
9.796321969693E-05 9.934685254315E-05 1.007478893868E-04 1.021665491447E-04
2101
1.036030534874E-04 1.050576268739E-04 1.065304965864E-04 1.080218927663E-04
2102
1.095320484496E-04 1.110611996038E-04 1.126095851645E-04 1.141774470729E-04
2103
1.157650303134E-04 1.173725829521E-04 1.190003561755E-04 1.206486043296E-04
2104
1.223175849599E-04 1.240075588515E-04 1.257187900698E-04 1.274515460020E-04
2105
1.292060973985E-04 1.309827184157E-04 1.327816866583E-04 1.346032832232E-04
2106
1.364477927431E-04 1.383155034310E-04 1.402067071254E-04 1.421216993359E-04
2107
1.440607792890E-04 1.460242499756E-04 1.480124181976E-04 1.500255946162E-04
2108
1.520640938005E-04 1.541282342766E-04 1.562183385772E-04 1.583347332922E-04
2109
1.604777491199E-04 1.626477209182E-04 1.648449877575E-04 1.670698929730E-04
2110
1.693227842192E-04 1.716040135236E-04 1.739139373419E-04 1.762529166138E-04
2111
1.786213168192E-04 1.810195080356E-04 1.834478649958E-04 1.859067671464E-04
2112
1.883965987072E-04 1.909177487311E-04 1.934706111653E-04 1.960555849124E-04
2113
1.986730738930E-04 2.013234871087E-04 2.040072387063E-04 2.067247480421E-04
2114
2.094764397480E-04 2.122627437973E-04 2.150840955723E-04 2.179409359321E-04
2115
2.208337112817E-04 2.237628736417E-04 2.267288807190E-04 2.297321959784E-04
2116
2.327732887147E-04 2.358526341264E-04 2.389707133901E-04 2.421280137354E-04
2117
2.453250285209E-04 2.485622573121E-04 2.518402059585E-04 2.551593866736E-04
2118
2.585203181142E-04 2.619235254620E-04 2.653695405056E-04 2.688589017234E-04
2119
2.723921543681E-04 2.759698505516E-04 2.795925493316E-04 2.832608167991E-04
2120
2.869752261665E-04 2.907363578574E-04 2.945447995976E-04 2.984011465066E-04
2121
3.023060011909E-04 3.062599738383E-04 3.102636823129E-04 3.143177522522E-04
2122
3.184228171645E-04 3.225795185283E-04 3.267885058924E-04 3.310504369777E-04
2123
3.353659777797E-04 3.397358026730E-04 3.441605945165E-04 3.486410447603E-04
2124
3.531778535540E-04 3.577717298558E-04 3.624233915438E-04 3.671335655280E-04
2125
3.719029878641E-04 3.767324038687E-04 3.816225682357E-04 3.865742451544E-04
2126
3.915882084292E-04 3.966652416005E-04 4.018061380672E-04 4.070117012108E-04
2127
4.122827445216E-04 4.176200917251E-04 4.230245769115E-04 4.284970446662E-04
2128
4.340383502015E-04 4.396493594907E-04 4.453309494037E-04 4.510840078441E-04
2129
4.569094338879E-04 4.628081379248E-04 4.687810417998E-04 4.748290789585E-04
2130
4.809531945922E-04 4.871543457865E-04 4.934335016708E-04 4.997916435703E-04
2131
5.062297651590E-04 5.127488726160E-04 5.193499847824E-04 5.260341333213E-04
2132
5.328023628789E-04 5.396557312483E-04 5.465953095349E-04 5.536221823247E-04
2133
5.607374478534E-04 5.679422181787E-04 5.752376193547E-04 5.826247916078E-04
2134
5.901048895159E-04 5.976790821884E-04 6.053485534504E-04 6.131145020271E-04
2135
6.209781417324E-04 6.289407016587E-04 6.370034263697E-04 6.451675760951E-04
2136
6.534344269284E-04 6.618052710269E-04 6.702814168141E-04 6.788641891847E-04
2137
6.875549297126E-04 6.963549968611E-04 7.052657661957E-04 7.142886306000E-04
2138
7.234250004942E-04 7.326763040561E-04 7.420439874453E-04 7.515295150297E-04
2139
7.611343696157E-04 7.708600526807E-04 7.807080846083E-04 7.906800049276E-04
2140
8.007773725541E-04 8.110017660348E-04 8.213547837962E-04 8.318380443946E-04
2141
8.424531867708E-04 8.532018705074E-04 8.640857760891E-04 8.751066051671E-04
2142
8.862660808262E-04 8.975659478556E-04 9.090079730229E-04 9.205939453522E-04
2143
9.323256764047E-04 9.442050005643E-04 9.562337753250E-04 9.684138815841E-04
2144
9.807472239373E-04 9.932357309785E-04 1.005881355603E-03 1.018686075316E-03
2145
1.031651892543E-03 1.044780834943E-03 1.058074955732E-03 1.071536334003E-03
2146
1.085167075055E-03 1.098969310724E-03 1.112945199719E-03 1.127096927964E-03
2147
1.141426708939E-03 1.155936784033E-03 1.170629422893E-03 1.185506923788E-03
2148
1.200571613966E-03 1.215825850024E-03 1.231272018280E-03 1.246912535150E-03
2149
1.262749847529E-03 1.278786433178E-03 1.295024801114E-03 1.311467492010E-03
2150
1.328117078594E-03 1.344976166057E-03 1.362047392465E-03 1.379333429177E-03
2151
1.396836981267E-03 1.414560787954E-03 1.432507623035E-03 1.450680295323E-03
2152
1.469081649096E-03 1.487714564547E-03 1.506581958237E-03 1.525686783565E-03
2153
1.545032031230E-03 1.564620729711E-03 1.584455945748E-03 1.604540784824E-03
2154
1.624878391668E-03 1.645471950748E-03 1.666324686781E-03 1.687439865247E-03
2155
1.708820792907E-03 1.730470818334E-03 1.752393332445E-03 1.774591769040E-03
2156
1.797069605356E-03 1.819830362617E-03 1.842877606598E-03 1.866214948200E-03
2157
1.889846044023E-03 1.913774596951E-03 1.938004356749E-03 1.962539120665E-03
2158
1.987382734032E-03 2.012539090894E-03 2.038012134626E-03 2.063805858572E-03
2159
2.089924306683E-03 2.116371574173E-03 2.143151808173E-03 2.170269208407E-03
2160
2.197728027862E-03 2.225532573482E-03 2.253687206858E-03 2.282196344939E-03
2161
2.311064460742E-03 2.340296084082E-03 2.369895802302E-03 2.399868261022E-03
2162
2.430218164890E-03 2.460950278350E-03 2.492069426417E-03 2.523580495464E-03
2163
2.555488434018E-03 2.587798253567E-03 2.620515029386E-03 2.653643901358E-03
2164
2.687190074826E-03 2.721158821439E-03 2.755555480023E-03 2.790385457459E-03
2165
2.825654229571E-03 2.861367342028E-03 2.897530411266E-03 2.934149125408E-03
2166
2.971229245214E-03 3.008776605029E-03 3.046797113756E-03 3.085296755838E-03
2167
3.124281592254E-03 3.163757761529E-03 3.203731480763E-03 3.244209046666E-03
2168
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3950
6.452750576860E-11 6.778980532152E-11 7.121574630732E-11 7.481343787684E-11
3951
7.859138334058E-11 8.255849873066E-11 8.672413219034E-11 9.109808422423E-11
3952
9.569062884336E-11 1.005125356406E-10 1.055750928325E-10 1.108901313050E-10
3953
1.164700497016E-10 1.223278405930E-10 1.284771177692E-10 1.349321446949E-10
3954
1.417078641710E-10 1.488199292462E-10 1.562847354212E-10 1.641194541930E-10
3955
1.723420679836E-10 1.809714065009E-10 1.900271845785E-10 1.995300415440E-10
3956
2.095015821626E-10 2.199644192072E-10 2.309422177035E-10 2.424597408999E-10
3957
2.545428980130E-10 2.672187937975E-10 2.805157799923E-10 2.944635086893E-10
3958
3.090929876769E-10 3.244366378041E-10 3.405283524135E-10 3.574035588898E-10
3959
3.750992823655E-10 3.936542116311E-10 4.131087672853E-10 4.335051721682E-10
3960
4.548875241094E-10 4.773018710250E-10 5.007962883923E-10 5.254209591264E-10
3961
5.512282558795E-10 5.782728257773E-10 6.066116776042E-10 6.363042714395E-10
3962
6.674126107431E-10 7.000013368804E-10 7.341378260694E-10 7.698922887237E-10
3963
8.073378711567E-10 8.465507596026E-10 8.876102864987E-10 9.305990389640E-10
3964
9.756029693943E-10 1.022711508086E-09 1.072017677784E-09 1.123618210033E-09
3965
1.177613663208E-09 1.234108542068E-09 1.293211418680E-09 1.355035054521E-09
3966
1.419696523574E-09 1.487317336203E-09 1.558023563571E-09 1.631945962356E-09
3967
1.709220099501E-09 1.789986476716E-09 1.874390654424E-09 1.962583374846E-09
3968
2.054720683882E-09 2.150964051448E-09 2.251480489903E-09 2.356442670199E-09
3969
2.466029035368E-09 2.580423910959E-09 2.699817612035E-09 2.824406546336E-09
3970
2.954393313214E-09 3.089986797969E-09 3.231402261214E-09 3.378861422929E-09
3971
3.532592540869E-09 3.692830483069E-09 3.859816794182E-09 4.033799755475E-09
3972
4.215034438360E-09 4.403782751404E-09 4.600313480869E-09 4.804902324917E-09
3973
5.017831921745E-09 5.239391872031E-09 5.469878756245E-09 5.709596147526E-09
3974
5.958854621022E-09 6.217971760804E-09 6.487272165675E-09 6.767087455469E-09
3975
7.057756279690E-09 7.359624330648E-09 7.673044363569E-09 7.998376226496E-09
3976
8.335986903173E-09 8.686250572490E-09 9.049548688488E-09 9.426270085355E-09
3977
9.816811112303E-09 1.022157580369E-08 1.064097609022E-08 1.107543205765E-08
3978
1.152537225976E-08 1.199123409301E-08 1.247346424090E-08 1.297251919619E-08
3979
1.348886587009E-08 1.402298229769E-08 1.457535844941E-08 1.514649715876E-08
3980
1.573691517685E-08 1.634714436463E-08 1.697773303374E-08 1.762924744731E-08
3981
1.830227349188E-08 1.899741853141E-08 1.971531345446E-08 2.045661492490E-08
3982
2.122200784607E-08 2.201220804772E-08 2.282796520373E-08 2.367006598776E-08
3983
2.453933747241E-08 2.543665077551E-08 2.636292495544E-08 2.731913115472E-08
3984
2.830629698840E-08 2.932551117075E-08 3.037792836989E-08 3.146477427631E-08
3985
3.258735086648E-08 3.374704183791E-08 3.494531818648E-08 3.618374389110E-08
3986
3.746398166405E-08 3.878779871878E-08 4.015707249963E-08 4.157379631046E-08
3987
4.304008477149E-08 4.455817902641E-08 4.613045161436E-08 4.775941091507E-08
3988
4.944770507030E-08 5.119812528104E-08 5.301360837918E-08 5.489723857467E-08
3989
5.685224828629E-08 5.888201797680E-08 6.099007493315E-08 6.318009096127E-08
3990
6.545587900420E-08 6.782138874386E-08 7.028070131225E-08 7.283802331858E-08
3991
7.549768049513E-08 7.826411137668E-08 8.114186155338E-08 8.413557917063E-08
3992
8.725001248368E-08 9.049001039589E-08 9.386052699830E-08 9.736663115449E-08
3993
1.010135220983E-07 1.048065517754E-07 1.087512541834E-07 1.128533811489E-07
3994
1.171189426758E-07 1.215542480292E-07 1.261659408336E-07 1.309610173423E-07
3995
1.359467883953E-07 1.411309241766E-07 1.465213301963E-07 1.521262307275E-07
3996
1.579541607511E-07 1.640139776311E-07 1.703148734744E-07 1.768663882023E-07
3997
1.836784233589E-07 1.907612566751E-07 1.981255574069E-07 2.057824024641E-07
3998
2.137432933471E-07 2.220201739110E-07 2.306254489815E-07 2.395720038492E-07
3999
2.488732246772E-07 2.585430198626E-07 2.685958423983E-07 2.790467132898E-07
4000
2.899112460907E-07 3.012056726258E-07 3.129468699801E-07 3.251523888400E-07
4001
3.378404832808E-07 3.510301421004E-07 3.647411218103E-07 3.789939813984E-07
4002
3.938101189856E-07 4.092118105051E-07 4.252222505359E-07 4.418655954252E-07
4003
4.591670088367E-07 4.771527098584E-07 4.958500238012E-07 5.152874358128E-07
4004
5.354946474174E-07 5.565026360813E-07 5.783437178838E-07 6.010516133491E-07
4005
6.246615164684E-07 6.492101669130E-07 6.747359253997E-07 7.012788521396E-07
4006
7.288807882576E-07 7.575854400355E-07 7.874384657925E-07 8.184875651830E-07
4007
8.507825706618E-07 8.843755408416E-07 9.193208554536E-07 9.556753116101E-07
4008
9.934982210688E-07 1.032851508220E-06 1.073799808527E-06 1.116410567196E-06
4009
1.160754137888E-06 1.206903881355E-06 1.254936263933E-06 1.304930955920E-06
4010
1.356970929949E-06 1.411142559557E-06 1.467535718285E-06 1.526243879727E-06
4011
1.587364219114E-06 1.650997717136E-06 1.717249266853E-06 1.786227784717E-06
4012
1.858046326892E-06 1.932822212227E-06 2.010677153428E-06 2.091737398153E-06
4013
2.176133881956E-06 2.264002395163E-06 2.355483765975E-06 2.450724062228E-06
4014
2.549874814405E-06 2.653093262613E-06 2.760542630329E-06 2.872392427778E-06
4015
2.988818787835E-06 3.110004837293E-06 3.236141106285E-06 3.367425978522E-06
4016
3.504066184848E-06 3.646277342388E-06 3.794284541361E-06 3.948322981329E-06
4017
4.108638658401E-06 4.275489104623E-06 4.449144180510E-06 4.629886921452E-06
4018
4.818014438494E-06 5.013838873859E-06 5.217688411452E-06 5.429908342562E-06
4019
5.650862186997E-06 5.880932869972E-06 6.120523955229E-06 6.370060935078E-06
4020
6.629992578320E-06 6.900792337311E-06 7.182959815793E-06 7.477022299480E-06
4021
7.783536351795E-06 8.103089477554E-06 8.436301857823E-06 8.783828159581E-06
4022
9.146359424237E-06 9.524625039448E-06 9.919394799100E-06 1.033148105667E-05
4023
1.076174097758E-05 1.121107889654E-05 1.168044878615E-05 1.217085684351E-05
4024
1.268336420180E-05 1.321908977425E-05 1.377921323812E-05 1.436497816688E-05
4025
1.497769531890E-05 1.561874609145E-05 1.628958614913E-05 1.699174923642E-05
4026
1.772685118400E-05 1.849659411956E-05 1.930277089362E-05 2.014726973184E-05
4027
2.103207912544E-05 2.195929297227E-05 2.293111598106E-05 2.394986935264E-05
4028
2.501799675189E-05 2.613807058542E-05 2.731279860015E-05 2.854503081914E-05
4029
2.983776683144E-05 3.119416345388E-05 3.261754278331E-05 3.411140065890E-05
4030
3.567941555500E-05 3.732545792620E-05 3.905360002713E-05 4.086812623092E-05
4031
4.277354387127E-05 4.477459463452E-05 4.687626652929E-05 4.908380646292E-05
4032
5.140273345522E-05 5.383885252182E-05 5.639826926096E-05 5.908740517948E-05
4033
6.191301379543E-05 6.488219755697E-05 6.800242561895E-05 7.128155252123E-05
4034
7.472783781452E-05 7.834996668248E-05 8.215707161106E-05 8.615875515881E-05
4035
9.036511388483E-05 9.478676349378E-05 9.943486526081E-05 1.043211538022E-04
4036
1.094579662613E-04 1.148582729829E-04 1.205357097522E-04 1.265046116810E-04
4037
1.327800488241E-04 1.393778636167E-04 1.463147102272E-04 1.536080959238E-04
4038
1.612764245596E-04 1.693390422850E-04 1.778162856044E-04 1.867295318965E-04
4039
1.961012525271E-04 2.059550686871E-04 2.163158100981E-04 2.272095767330E-04
4040
2.386638037064E-04 2.507072923389E-04 2.633700929212E-04 2.766834568834E-04
4041
2.906802541797E-04 3.053950493611E-04 3.208641105362E-04 3.371255727830E-04
4042
3.542194952724E-04 3.721879677482E-04 3.910752099248E-04 4.109276780789E-04
4043
4.317941767063E-04 4.537259756986E-04 4.767769333022E-04 5.010036251360E-04
4044
5.264654795615E-04 5.532249197075E-04 5.813475124701E-04 6.109021248196E-04
4045
6.419610877636E-04 6.746003683303E-04 7.088997499538E-04 7.449430216580E-04
4046
7.828181764564E-04 8.226176194026E-04 8.644383857448E-04 9.083823696595E-04
4047
9.545565640603E-04 1.003073311997E-03 1.054050570189E-03 1.107612185252E-03
4048
1.163888183205E-03 1.223015072885E-03 1.285136163885E-03 1.350401899704E-03
4049
1.418970206795E-03 1.491006860232E-03 1.566685866763E-03 1.646189866023E-03
4050
1.729710550730E-03 1.817449106721E-03 1.909616673706E-03 2.006434827671E-03
4051
2.108136085885E-03 2.214964435503E-03 2.327175886813E-03 2.445039052194E-03
4052
2.568835751901E-03 2.698861647849E-03 2.835426906574E-03 2.978856892654E-03
4053
3.129492893840E-03 3.287692879274E-03 3.453832292155E-03 3.628304878293E-03
4054
3.811523552033E-03 4.003921301092E-03 4.205952131864E-03 4.418092056855E-03
4055
4.640840125910E-03 4.874719502973E-03 5.120278590168E-03 5.378092201035E-03
4056
5.648762784800E-03 5.932921703634E-03 6.231230564871E-03 6.544382610221E-03
4057
6.873104164079E-03 7.218156143031E-03 7.580335628747E-03 7.960477506466E-03
4058
8.359456171326E-03 8.778187304818E-03 9.217629723690E-03 9.678787303638E-03
4059
1.016271098014E-02 1.067050082884E-02 1.120330822782E-02 1.176233810423E-02
4060
1.234885126757E-02 1.296416683204E-02 1.360966473035E-02 1.428678832120E-02
4061
1.499704709272E-02 1.574201946413E-02 1.652335568764E-02 1.734278085268E-02
4062
1.820209799436E-02 1.910319130785E-02 2.004802947044E-02 2.103866907265E-02
4063
2.207725815954E-02 2.316603988337E-02 2.430735626830E-02 2.550365208745E-02
4064
2.675747885261E-02 2.807149891617E-02 2.944848968470E-02 3.089134794286E-02
4065
3.240309428626E-02 3.398687766066E-02 3.564598000500E-02 3.738382099451E-02
4066
3.920396287967E-02 4.111011541588E-02 4.310614087787E-02 4.519605915176E-02
4067
4.738405289680E-02 4.967447276741E-02 5.207184268520E-02 5.458086514897E-02
4068
5.720642656932E-02 5.995360261303E-02 6.282766354044E-02 6.583407951730E-02
4069
6.897852588049E-02 7.226688833502E-02 7.570526805710E-02 7.929998667591E-02
4070
8.305759110379E-02 8.698485818193E-02 9.108879910532E-02 9.537666358785E-02
4071
9.985594372465E-02 1.045343775053E-01 1.094199519274E-01 1.145209056564E-01
4072
1.198457311724E-01 1.254031763404E-01 1.312022453362E-01 1.372521988532E-01
4073
1.435625535124E-01 1.501430803900E-01 1.570038025720E-01 1.641549916389E-01
4074
1.716071629773E-01 1.793710698069E-01 1.874576958072E-01 1.958782462173E-01
4075
2.046441372776E-01 2.137669838725E-01 2.136802152132E-01 2.136802152132E-01
4076
2.136802152132E-01 2.136802152132E-01 2.136802152132E-01
4077
4078
</data>
4079
</radfunc>
4080
</pswf>
4081
</pseudowave-functions>
4082
<valence-charge>
4083
<radfunc>
4084
<grid type="log" units="bohr" scale="0.953366221795E-04"
4085
step="0.125000000000E-01" npts="1123" />
4086
<data>
4087
4.584820975903E-14 1.857068909622E-13 4.231238369698E-13 7.617513444215E-13
4088
1.205349043536E-12 1.757786802373E-12 2.423047706986E-12 3.205231119393E-12
4089
4.108555815370E-12 5.137363204132E-12 6.296120631984E-12 7.589424772113E-12
4090
9.022005102736E-12 1.059872747586E-11 1.232459777898E-11 1.420476569213E-11
4091
1.624452854269E-11 1.844933526048E-11 2.082479043571E-11 2.337665848246E-11
4092
2.611086791031E-11 2.903351570699E-11 3.215087183481E-11 3.546938384388E-11
4093
3.899568160502E-11 4.273658216547E-11 4.669909473058E-11 5.089042577463E-11
4094
5.531798428418E-11 5.998938713722E-11 6.491246462173E-11 7.009526609717E-11
4095
7.554606580248E-11 8.127336881448E-11 8.728591716041E-11 9.359269608858E-11
4096
1.002029405012E-10 1.071261415537E-10 1.143720534241E-10 1.219507002581E-10
4097
1.298723832926E-10 1.381476881644E-10 1.467874924063E-10 1.558029731380E-10
4098
1.652056149542E-10 1.750072180173E-10 1.852199063583E-10 1.958561363917E-10
4099
2.069287056504E-10 2.184507617452E-10 2.304358115556E-10 2.428977306572E-10
4100
2.558507729920E-10 2.693095807878E-10 2.832891947326E-10 2.978050644118E-10
4101
3.128730590129E-10 3.285094783066E-10 3.447310639096E-10 3.615550108379E-10
4102
3.789989793565E-10 3.970811071341E-10 4.158200217101E-10 4.352348532822E-10
4103
4.553452478224E-10 4.761713805299E-10 4.977339696299E-10 5.200542905260E-10
4104
5.431541903173E-10 5.670561026865E-10 5.917830631715E-10 6.173587248285E-10
4105
6.438073742964E-10 6.711539482742E-10 6.994240504207E-10 7.286439686871E-10
4106
7.588406930948E-10 7.900419339685E-10 8.222761406368E-10 8.555725206121E-10
4107
8.899610592619E-10 9.254725399839E-10 9.621385648985E-10 9.999915760708E-10
4108
1.039064877276E-09 1.079392656323E-09 1.121010007947E-09 1.163952957294E-09
4109
1.208258483997E-09 1.253964546877E-09 1.301110109273E-09 1.349735165018E-09
4110
1.399880765082E-09 1.451589044897E-09 1.504903252375E-09 1.559867776654E-09
4111
1.616528177565E-09 1.674931215865E-09 1.735124884231E-09 1.797158439058E-09
4112
1.861082433061E-09 1.926948748710E-09 1.994810632528E-09 2.064722730254E-09
4113
2.136741122913E-09 2.210923363801E-09 2.287328516418E-09 2.366017193368E-09
4114
2.447051596256E-09 2.530495556594E-09 2.616414577765E-09 2.704875878045E-09
4115
2.795948434732E-09 2.889703029395E-09 2.986212294284E-09 3.085550759915E-09
4116
3.187794903880E-09 3.293023200892E-09 3.401316174113E-09 3.512756447789E-09
4117
3.627428801225E-09 3.745420224141E-09 3.866819973434E-09 3.991719631393E-09
4118
4.120213165393E-09 4.252396989113E-09 4.388370025312E-09 4.528233770210E-09
4119
4.672092359503E-09 4.820052636068E-09 4.972224219381E-09 5.128719576720E-09
4120
5.289654096164E-09 5.455146161470E-09 5.625317228838E-09 5.800291905648E-09
4121
5.980198031191E-09 6.165166759463E-09 6.355332644060E-09 6.550833725243E-09
4122
6.751811619211E-09 6.958411609655E-09 7.170782741635E-09 7.389077917854E-09
4123
7.613453997373E-09 7.844071896849E-09 8.081096694344E-09 8.324697735772E-09
4124
8.575048744063E-09 8.832327931097E-09 9.096718112493E-09 9.368406825310E-09
4125
9.647586448751E-09 9.934454327930E-09 1.022921290079E-08 1.053206982826E-08
4126
1.084323812768E-08 1.116293630971E-08 1.149138851860E-08 1.182882467612E-08
4127
1.217548062911E-08 1.253159830081E-08 1.289742584598E-08 1.327321781004E-08
4128
1.365923529218E-08 1.405574611270E-08 1.446302498451E-08 1.488135368907E-08
4129
1.531102125674E-08 1.575232415178E-08 1.620556646196E-08 1.667106009310E-08
4130
1.714912496846E-08 1.764008923325E-08 1.814428946429E-08 1.866207088508E-08
4131
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4370
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4371
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4372
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4373
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4374
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4375
step="0.125000000000E-01" npts="1123" />
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4658
4659
</data>
4660
</radfunc>
4661
</pseudocore-charge>
4662
</pseudo>
Loggerhead is a web-based interface for Breezy
Version: 2.0.1