1<PP_INFO> 2Generated using Andrea Dal Corso code (rrkj3) 3Author: Andrea Dal Corso Generation date: unknown 4Info: O PBE 2s2 2p4 RRKJ3 US 5 1 The Pseudo was generated with a Scalar-Relativistic Calculation 6 1.40000000000E+00 Local Potential cutoff radius 7nl pn l occ Rcut Rcut US E pseu 82S 1 0 2.00 1.40000000000 1.60000000000 0.00000000000 92S 1 0 0.00 1.40000000000 1.60000000000 0.00000000000 102P 2 1 4.00 1.40000000000 1.60000000000 0.00000000000 112P 2 1 0.00 1.40000000000 1.60000000000 0.00000000000 123D 3 2 -2.00 1.40000000000 1.40000000000 0.00000000000 13</PP_INFO> 14 15 16<PP_HEADER> 17 0 Version Number 18 O Element 19 US Ultrasoft pseudopotential 20 F Nonlinear Core Correction 21 SLA PW PBE PBE PBE Exchange-Correlation functional 22 6.00000000000 Z valence 23 -31.39526325800 Total energy 24 0.0000000 0.0000000 Suggested cutoff for wfc and rho 25 2 Max angular momentum component 26 1269 Number of points in mesh 27 2 4 Number of Wavefunctions, Number of Projectors 28 Wavefunctions nl l occ 29 2S 0 2.00 30 2P 1 4.00 31</PP_HEADER> 32 33 34<PP_MESH> 35 <PP_R> 36 3.09844022083E-04 3.12958006275E-04 3.16103286529E-04 3.19280177374E-04 37 3.22488996503E-04 3.25730064801E-04 3.29003706377E-04 3.32310248597E-04 38 3.35650022119E-04 3.39023360923E-04 3.42430602346E-04 3.45872087114E-04 39 3.49348159380E-04 3.52859166752E-04 3.56405460335E-04 3.59987394761E-04 40 3.63605328227E-04 3.67259622528E-04 3.70950643098E-04 3.74678759041E-04 41 3.78444343172E-04 3.82247772053E-04 3.86089426030E-04 3.89969689271E-04 42 3.93888949806E-04 3.97847599564E-04 4.01846034413E-04 4.05884654201E-04 43 4.09963862793E-04 4.14084068112E-04 4.18245682184E-04 4.22449121172E-04 44 4.26694805424E-04 4.30983159513E-04 4.35314612276E-04 4.39689596864E-04 45 4.44108550778E-04 4.48571915916E-04 4.53080138621E-04 4.57633669716E-04 46 4.62232964560E-04 4.66878483086E-04 4.71570689849E-04 4.76310054074E-04 47 4.81097049701E-04 4.85932155435E-04 4.90815854788E-04 4.95748636136E-04 48 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9.61887125933E+00 9.79021455497E+00 9.96390795883E+00 1840 1.01399448600E+01 1.03183159435E+01 1.04990090029E+01 1.06820087606E+01 1841 1.08672966938E+01 1.10548508143E+01 1.12446455035E+01 1.14366512463E+01 1842 1.16308344754E+01 1.18271572720E+01 1.20255771833E+01 1.22260469272E+01 1843 1.24285141709E+01 1.26329212168E+01 1.28392047737E+01 1.30472956178E+01 1844 1.32571183273E+01 1.34685909436E+01 1.36816246649E+01 1.38961235176E+01 1845 1.41119839871E+01 1.43290946983E+01 1.45473360185E+01 1.47665797060E+01 1846 1.49866885194E+01 1.52075158035E+01 1.54289051230E+01 1.56506898231E+01 1847 1.58726926068E+01 1.60947251257E+01 1.63165875356E+01 1.65380680424E+01 1848 1.67589424789E+01 1.69789738430E+01 1.71979118465E+01 1.74154924594E+01 1849 1.76314374651E+01 1.78454540033E+01 1.80572341229E+01 1.82664543519E+01 1850 1.84727752466E+01 1.86758410060E+01 1.88752790284E+01 1.90706995497E+01 1851 1.92616952775E+01 1.94478410206E+01 1.96286934197E+01 1.98037906272E+01 1852 1.99726520895E+01 2.01347783396E+01 2.02896508421E+01 2.04367318877E+01 1853 2.05754645810E+01 2.07052728321E+01 2.08255614822E+01 2.09357164735E+01 1854 2.10351051166E+01 2.11230764622E+01 2.11989617590E+01 2.12620750372E+01 1855 2.13117138260E+01 2.13471599660E+01 2.13676806038E+01 2.13725293241E+01 1856 2.13609474254E+01 2.13321654084E+01 2.12854046171E+01 2.12198790785E+01 1857 2.11347975734E+01 2.10293659110E+01 2.09027894150E+01 2.07542756949E+01 1858 2.05830376271E+01 2.03882966353E+01 2.01692862098E+01 1.99252557452E+01 1859 1.96554746472E+01 1.93592367520E+01 1.90358650490E+01 1.86847167111E+01 1860 1.83051884675E+01 1.78967222713E+01 1.74588112849E+01 1.69910062346E+01 1861 1.64929220018E+01 1.59642445969E+01 1.54047383834E+01 1.48142536104E+01 1862 1.41927342086E+01 1.35402258066E+01 1.28568840144E+01 1.21429828358E+01 1863 1.13989232778E+01 1.06252420333E+01 9.82262021869E+00 8.99189213902E+00 1864 8.13405393942E+00 7.25027215402E+00 6.34189199103E+00 5.41044534438E+00 1865 4.45765835511E+00 3.48545844818E+00 2.49598072238E+00 1.49157355580E+00 1866 4.74803248205E-01 -5.51542387131E-01 -1.58445175511E+00 -2.62068861183E+00 1867 -3.65679289766E+00 -4.68908341062E+00 -5.71366258295E+00 -6.72642359869E+00 1868 -7.72306009344E+00 -8.69907871323E+00 -9.64981478007E+00 -1.05704514081E+01 1869 -1.14560422595E+01 -1.23015383398E+01 -1.31018190218E+01 -1.38517276432E+01 1870 -1.45461119031E+01 -1.51798693057E+01 -1.57479978564E+01 -1.62456521667E+01 1871 -1.66682050235E+01 -1.70113145040E+01 -1.72709964397E+01 -1.74437020827E+01 1872 -1.75264005271E+01 -1.75166653057E+01 -1.74127643092E+01 -1.72137518963E+01 1873 -1.69195616623E+01 -1.65310979742E+01 -1.60503237732E+01 -1.54803416179E+01 1874 -1.48254641763E+01 -1.40912695042E+01 -1.32846354795E+01 -1.24137465253E+01 1875 -1.14880643914E+01 -1.05182530736E+01 -9.51604606466E+00 -8.49404178344E+00 1876 -7.46541042492E+00 -6.44349225765E+00 -5.44126374269E+00 -4.47064346591E+00 1877 -3.54160479372E+00 -2.66105614591E+00 -1.83144283877E+00 -1.05275662009E+00 1878 -3.35169824167E-01 3.07306619074E-01 8.59812985660E-01 1.30665763522E+00 1879 1.63134308049E+00 1.81659958195E+00 1.84444773268E+00 1.69609121578E+00 1880 1.35358844042E+00 7.84310129423E-01 9.34042353400E-02 -9.44140738031E-03 1881 7.83490373166E-04 -2.43535300207E-04 -1.50352382887E-04 -1.68199365630E-04 1882 -1.74554928874E-04 -1.81619329030E-04 -1.88186155070E-04 -1.94383210815E-04 1883 -2.00206189198E-04 1884 </PP_BETA> 1885 <PP_DIJ> 1886 6 Number of nonzero Dij 1887 1 1 9.59525296517E-01 1888 1 2 -2.64711790879E+00 1889 2 2 4.55137672493E+00 1890 3 3 1.25561736448E+00 1891 3 4 1.70238011803E+00 1892 4 4 2.30001024705E+00 1893 </PP_DIJ> 1894 <PP_QIJ> 1895 0 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1896 1 1 0 i j (l(j)) 1897 -1.02249591351E-01 Q_int 1898 -1.71522649031E-07 -1.74987635258E-07 -1.78522618803E-07 -1.82129013704E-07 1899 -1.85808262566E-07 -1.89561837133E-07 -1.93391238881E-07 -1.97297999621E-07 1900 -2.01283682104E-07 -2.05349880653E-07 -2.09498221798E-07 -2.13730364927E-07 1901 -2.18048002950E-07 -2.22452862975E-07 -2.26946707000E-07 -2.31531332619E-07 1902 -2.36208573739E-07 -2.40980301313E-07 -2.45848424091E-07 -2.50814889381E-07 1903 -2.55881683831E-07 -2.61050834220E-07 -2.66324408270E-07 -2.71704515477E-07 1904 -2.77193307948E-07 -2.82792981266E-07 -2.88505775368E-07 -2.94333975441E-07 1905 -3.00279912836E-07 -3.06345965997E-07 -3.12534561420E-07 -3.18848174617E-07 1906 -3.25289331107E-07 -3.31860607431E-07 -3.38564632176E-07 -3.45404087032E-07 1907 -3.52381707862E-07 -3.59500285796E-07 -3.66762668349E-07 -3.74171760559E-07 1908 -3.81730526149E-07 -3.89441988713E-07 -3.97309232927E-07 -4.05335405779E-07 1909 -4.13523717830E-07 -4.21877444500E-07 -4.30399927375E-07 -4.39094575545E-07 1910 -4.47964866970E-07 -4.57014349866E-07 -4.66246644128E-07 -4.75665442779E-07 1911 -4.85274513444E-07 -4.95077699858E-07 -5.05078923406E-07 -5.15282184687E-07 1912 -5.25691565119E-07 -5.36311228568E-07 -5.47145423018E-07 -5.58198482262E-07 1913 -5.69474827646E-07 -5.80978969829E-07 -5.92715510592E-07 -6.04689144677E-07 1914 -6.16904661666E-07 -6.29366947894E-07 -6.42080988407E-07 -6.55051868956E-07 1915 -6.68284778027E-07 -6.81785008922E-07 -6.95557961872E-07 -7.09609146199E-07 1916 -7.23944182521E-07 -7.38568804998E-07 -7.53488863625E-07 -7.68710326575E-07 1917 -7.84239282585E-07 -8.00081943389E-07 -8.16244646209E-07 -8.32733856281E-07 1918 -8.49556169448E-07 -8.66718314798E-07 -8.84227157352E-07 -9.02089700810E-07 1919 -9.20313090358E-07 -9.38904615520E-07 -9.57871713077E-07 -9.77221970040E-07 1920 -9.96963126687E-07 -1.01710307966E-06 -1.03764988511E-06 -1.05861176194E-06 1921 -1.07999709509E-06 -1.10181443887E-06 -1.12407252040E-06 -1.14678024310E-06 1922 -1.16994669025E-06 -1.19358112862E-06 -1.21769301217E-06 -1.24229198585E-06 1923 -1.26738788944E-06 -1.29299076149E-06 -1.31911084335E-06 -1.34575858324E-06 1924 -1.37294464047E-06 -1.40067988964E-06 -1.42897542506E-06 -1.45784256514E-06 1925 -1.48729285693E-06 -1.51733808076E-06 -1.54799025490E-06 -1.57926164043E-06 1926 -1.61116474609E-06 -1.64371233334E-06 -1.67691742139E-06 -1.71079329249E-06 1927 -1.74535349718E-06 -1.78061185972E-06 -1.81658248367E-06 -1.85327975745E-06 1928 -1.89071836017E-06 -1.92891326746E-06 -1.96787975746E-06 -2.00763341694E-06 1929 -2.04819014755E-06 -2.08956617215E-06 -2.13177804132E-06 -2.17484263997E-06 1930 -2.21877719411E-06 -2.26359927771E-06 -2.30932681974E-06 -2.35597811138E-06 1931 -2.40357181326E-06 -2.45212696301E-06 -2.50166298280E-06 -2.55219968715E-06 1932 -2.60375729085E-06 -2.65635641702E-06 -2.71001810541E-06 -2.76476382077E-06 1933 -2.82061546143E-06 -2.87759536810E-06 -2.93572633277E-06 -2.99503160786E-06 1934 -3.05553491548E-06 -3.11726045694E-06 -3.18023292243E-06 -3.24447750088E-06 1935 -3.31001989007E-06 -3.37688630686E-06 -3.44510349770E-06 -3.51469874936E-06 1936 -3.58569989977E-06 -3.65813534921E-06 -3.73203407165E-06 -3.80742562635E-06 1937 -3.88434016967E-06 -3.96280846713E-06 -4.04286190571E-06 -4.12453250643E-06 1938 -4.20785293712E-06 -4.29285652551E-06 -4.37957727257E-06 -4.46804986606E-06 1939 -4.55830969445E-06 -4.65039286105E-06 -4.74433619846E-06 -4.84017728331E-06 1940 -4.93795445124E-06 -5.03770681229E-06 -5.13947426652E-06 -5.24329751994E-06 1941 -5.34921810083E-06 -5.45727837633E-06 -5.56752156938E-06 -5.67999177600E-06 1942 -5.79473398297E-06 -5.91179408573E-06 -6.03121890684E-06 -6.15305621463E-06 1943 -6.27735474232E-06 -6.40416420754E-06 -6.53353533215E-06 -6.66551986261E-06 1944 -6.80017059058E-06 -6.93754137409E-06 -7.07768715909E-06 -7.22066400135E-06 1945 -7.36652908895E-06 -7.51534076513E-06 -7.66715855157E-06 -7.82204317227E-06 1946 -7.98005657778E-06 -8.14126196999E-06 -8.30572382739E-06 -8.47350793088E-06 1947 -8.64468139004E-06 -8.81931266998E-06 -8.99747161874E-06 -9.17922949517E-06 1948 -9.36465899746E-06 -9.55383429220E-06 -9.74683104403E-06 -9.94372644589E-06 1949 -1.01445992499E-05 -1.03495297989E-05 -1.05586000583E-05 -1.07718936494E-05 1950 -1.09894958823E-05 -1.12114937900E-05 -1.14379761639E-05 -1.16690335882E-05 1951 -1.19047584773E-05 -1.21452451117E-05 -1.23905896764E-05 -1.26408902990E-05 1952 -1.28962470891E-05 -1.31567621783E-05 -1.34225397609E-05 -1.36936861356E-05 1953 -1.39703097483E-05 -1.42525212349E-05 -1.45404334660E-05 -1.48341615918E-05 1954 -1.51338230882E-05 -1.54395378036E-05 -1.57514280073E-05 -1.60696184376E-05 1955 -1.63942363523E-05 -1.67254115795E-05 -1.70632765690E-05 -1.74079664459E-05 1956 -1.77596190641E-05 -1.81183750618E-05 -1.84843779173E-05 -1.88577740068E-05 1957 -1.92387126624E-05 -1.96273462323E-05 -2.00238301414E-05 -2.04283229533E-05 1958 -2.08409864340E-05 -2.12619856163E-05 -2.16914888659E-05 -2.21296679486E-05 1959 -2.25766980989E-05 -2.30327580902E-05 -2.34980303060E-05 -2.39727008131E-05 1960 -2.44569594356E-05 -2.49509998310E-05 -2.54550195675E-05 -2.59692202030E-05 1961 -2.64938073653E-05 -2.70289908350E-05 -2.75749846284E-05 -2.81320070837E-05 1962 -2.87002809480E-05 -2.92800334661E-05 -2.98714964718E-05 -3.04749064799E-05 1963 -3.10905047810E-05 -3.17185375380E-05 -3.23592558841E-05 -3.30129160235E-05 1964 -3.36797793335E-05 -3.43601124687E-05 -3.50541874682E-05 -3.57622818633E-05 1965 -3.64846787894E-05 -3.72216670980E-05 -3.79735414729E-05 -3.87406025476E-05 1966 -3.95231570251E-05 -4.03215178007E-05 -4.11360040870E-05 -4.19669415410E-05 1967 -4.28146623943E-05 -4.36795055861E-05 -4.45618168978E-05 -4.54619490917E-05 1968 -4.63802620517E-05 -4.73171229265E-05 -4.82729062768E-05 -4.92479942244E-05 1969 -5.02427766050E-05 -5.12576511235E-05 -5.22930235131E-05 -5.33493076967E-05 1970 -5.44269259528E-05 -5.55263090833E-05 -5.66478965860E-05 -5.77921368296E-05 1971 -5.89594872326E-05 -6.01504144463E-05 -6.13653945401E-05 -6.26049131924E-05 1972 -6.38694658836E-05 -6.51595580941E-05 -6.64757055059E-05 -6.78184342082E-05 1973 -6.91882809072E-05 -7.05857931405E-05 -7.20115294948E-05 -7.34660598292E-05 1974 -7.49499655022E-05 -7.64638396034E-05 -7.80082871904E-05 -7.95839255294E-05 1975 -8.11913843415E-05 -8.28313060541E-05 -8.45043460563E-05 -8.62111729607E-05 1976 -8.79524688692E-05 -8.97289296454E-05 -9.15412651919E-05 -9.33901997323E-05 1977 -9.52764721009E-05 -9.72008360361E-05 -9.91640604810E-05 -1.01166929890E-04 1978 -1.03210244540E-04 -1.05294820851E-04 -1.07421491709E-04 -1.09591106800E-04 1979 -1.11804532946E-04 -1.14062654451E-04 -1.16366373454E-04 -1.18716610286E-04 1980 -1.21114303838E-04 -1.23560411934E-04 -1.26055911711E-04 -1.28601800011E-04 1981 -1.31199093772E-04 -1.33848830438E-04 -1.36552068369E-04 -1.39309887262E-04 1982 -1.42123388579E-04 -1.44993695990E-04 -1.47921955812E-04 -1.50909337470E-04 1983 -1.53957033961E-04 -1.57066262327E-04 -1.60238264137E-04 -1.63474305985E-04 1984 -1.66775679989E-04 -1.70143704303E-04 -1.73579723645E-04 -1.77085109828E-04 1985 -1.80661262305E-04 -1.84309608722E-04 -1.88031605490E-04 -1.91828738359E-04 1986 -1.95702523006E-04 -1.99654505641E-04 -2.03686263614E-04 -2.07799406047E-04 1987 -2.11995574466E-04 -2.16276443455E-04 -2.20643721319E-04 -2.25099150760E-04 1988 -2.29644509568E-04 -2.34281611325E-04 -2.39012306121E-04 -2.43838481291E-04 1989 -2.48762062156E-04 -2.53785012792E-04 -2.58909336799E-04 -2.64137078099E-04 1990 -2.69470321744E-04 -2.74911194736E-04 -2.80461866872E-04 -2.86124551601E-04 1991 -2.91901506895E-04 -2.97795036145E-04 -3.03807489068E-04 -3.09941262633E-04 1992 -3.16198802011E-04 -3.22582601538E-04 -3.29095205696E-04 -3.35739210119E-04 1993 -3.42517262618E-04 -3.49432064218E-04 -3.56486370231E-04 -3.63682991330E-04 1994 -3.71024794667E-04 -3.78514704993E-04 -3.86155705812E-04 -3.93950840555E-04 1995 -4.01903213773E-04 -4.10015992363E-04 -4.18292406805E-04 -4.26735752438E-04 1996 -4.35349390749E-04 -4.44136750691E-04 -4.53101330033E-04 -4.62246696728E-04 1997 -4.71576490312E-04 -4.81094423332E-04 -4.90804282796E-04 -5.00709931657E-04 1998 -5.10815310329E-04 -5.21124438221E-04 -5.31641415313E-04 -5.42370423755E-04 1999 -5.53315729503E-04 -5.64481683984E-04 -5.75872725792E-04 -5.87493382419E-04 2000 -5.99348272022E-04 -6.11442105220E-04 -6.23779686928E-04 -6.36365918227E-04 2001 -6.49205798271E-04 -6.62304426228E-04 -6.75667003265E-04 -6.89298834560E-04 2002 -7.03205331368E-04 -7.17392013113E-04 -7.31864509530E-04 -7.46628562845E-04 2003 -7.61690029994E-04 -7.77054884892E-04 -7.92729220739E-04 -8.08719252371E-04 2004 -8.25031318665E-04 -8.41671884973E-04 -8.58647545624E-04 -8.75965026452E-04 2005 -8.93631187394E-04 -9.11653025117E-04 -9.30037675711E-04 -9.48792417425E-04 2006 -9.67924673460E-04 -9.87442014810E-04 -1.00735216316E-03 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