Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 1 4 15 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 1.60000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 3S 3 0 2.00 0.00000000000 1.65000000000 -2.80499226700 3P 3 1 6.00 0.00000000000 1.65000000000 -1.58918694300 4S 4 0 0.50 0.00000000000 1.65000000000 -0.31480702000 4P 4 1 0.00 0.00000000000 1.65000000000 -0.17549169200 0 Version Number K Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PBX PBC PBE Exchange-Correlation functional 9.00000000000 Z valence -56.79538332700 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 841 Number of points in mesh 4 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 3S 0 2.00 3P 1 6.00 4S 0 0.50 4P 1 0.00 0.00000000000E+00 3.01160586119E-09 6.09945088773E-09 9.26546508328E-09 1.25116273098E-08 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3.73081755698E-11 4.15407352909E-11 4.61389215770E-11 5.11283895470E-11 5.65410364187E-11 6.24142223338E-11 6.87790669169E-11 7.56803100006E-11 8.31567750082E-11 9.12555335443E-11 1.00027472778E-10 1.09523188629E-10 1.19803785387E-10 1.30927754430E-10 1.42964139015E-10 1.55983727962E-10 1.70068243634E-10 1.85295407196E-10 2.01760591341E-10 2.19559585176E-10 2.38795588665E-10 2.59588930610E-10 2.82052572933E-10 3.06325571371E-10 3.32546432478E-10 3.60868360557E-10 3.91461608586E-10 4.24497181743E-10 4.60171124407E-10 4.98690582323E-10 5.40275872855E-10 5.85174859467E-10 6.33637305778E-10 6.85949741889E-10 7.42411783019E-10 8.03345728051E-10 8.69111017329E-10 9.40073773061E-10 1.01664810694E-09 1.09927376505E-09 1.18841635778E-09 1.28460140757E-09 1.38836115521E-09 1.50030075531E-09 1.62105379420E-09 1.75130917794E-09 1.89181846151E-09 2.04336825560E-09 2.20683125019E-09 2.38313596156E-09 2.57328024435E-09 2.77835876638E-09 2.99951970555E-09 3.23802914079E-09 3.49524231849E-09 3.77260939885E-09 4.07172091010E-09 4.39425411415E-09 4.74204880821E-09 5.11707228636E-09 5.52144452612E-09 5.95747319734E-09 6.42760027264E-09 6.93450609735E-09 7.48105243017E-09 8.07032368196E-09 8.70567268155E-09 9.39066727342E-09 1.01291934779E-08 1.09254224056E-08 1.17838450648E-08 1.27093320740E-08 1.37070827839E-08 1.47827502495E-08 1.59424006272E-08 1.71925828404E-08 1.85403464516E-08 1.99933180351E-08 2.15596665045E-08 2.32482501893E-08 2.50685906626E-08 2.70309422684E-08 2.91464086070E-08 3.14268717928E-08 3.38852250404E-08 3.65353186915E-08 3.93920802761E-08 4.24716530737E-08 4.57913492869E-08 4.93699049543E-08 5.32274885044E-08 5.73858205660E-08 6.18683733910E-08 6.67003611840E-08 7.19090307992E-08 7.75237287019E-08 8.35760722987E-08 9.01001903030E-08 9.71327970689E-08 1.04713518371E-07 1.12885064457E-07 1.21693438203E-07 1.31188290185E-07 1.41423044153E-07 1.52455369662E-07 1.64347390641E-07 1.77166050881E-07 1.90983593211E-07 2.05877747711E-07 2.21932424508E-07 2.39238015724E-07 2.57891925554E-07 2.77999250949E-07 2.99673120122E-07 3.23035589134E-07 3.48218195588E-07 3.75362667630E-07 4.04621892310E-07 4.36160495636E-07 4.70156057205E-07 5.06799958131E-07 5.46298414921E-07 5.88873861729E-07 6.34765836642E-07 6.84232714404E-07 7.37552927861E-07 7.95026541046E-07 8.56977149122E-07 9.23753295492E-07 9.95730908924E-07 1.07331506020E-06 1.15694236607E-06 1.24708358544E-06 1.34424588444E-06 1.44897616228E-06 1.56186379807E-06 1.68354402474E-06 1.81470174294E-06 1.95607484905E-06 2.10845904150E-06 2.27271177531E-06 2.44975728417E-06 2.64059196241E-06 2.84628947235E-06 3.06800730960E-06 3.30699309850E-06 3.56459139349E-06 3.84225181269E-06 4.14153638304E-06 4.46412911379E-06 4.81184499154E-06 5.18664023991E-06 5.59062363513E-06 6.02606773386E-06 6.49542241308E-06 7.00132800356E-06 7.54663049461E-06 8.13439750241E-06 8.76793519932E-06 9.45080734640E-06 1.01868550342E-05 1.09802182379E-05 1.18353595028E-05 1.27570881296E-05 1.37505883335E-05 1.48214474204E-05 1.59756875921E-05 1.72198000040E-05 1.85607803714E-05 2.00061693230E-05 2.15640939638E-05 2.32433136834E-05 2.50532698413E-05 2.70041375690E-05 2.91068842435E-05 3.13733301198E-05 3.38162148225E-05 3.64492692233E-05 3.92872915612E-05 4.23462314144E-05 4.56432784975E-05 4.91969589282E-05 5.30272398935E-05 5.71556399586E-05 6.16053512960E-05 6.64013684134E-05 7.15706283839E-05 7.71421620894E-05 8.31472554198E-05 8.96196257615E-05 9.65956095556E-05 1.04114365422E-04 1.12218094022E-04 1.20952271679E-04 1.30365906842E-04 1.40511811633E-04 1.51446897265E-04 1.63232491993E-04 1.75934681117E-04 1.89624677255E-04 2.04379215704E-04 2.20280981169E-04 2.37419069126E-04 2.55889478831E-04 2.75795648619E-04 2.97249029063E-04 3.20369700996E-04 3.45287042429E-04 3.72140442692E-04 4.01080076533E-04 4.32267732535E-04 4.65877707380E-04 5.02097768614E-04 5.41130187275E-04 5.83192855088E-04 6.28520480589E-04 6.77365879254E-04 7.30001362065E-04 7.86720224761E-04 8.47838356251E-04 9.13695962644E-04 9.84659422991E-04 1.06112328765E-03 1.14351241870E-03 1.23228430134E-03 1.32793151783E-03 1.43098441238E-03 1.54201395299E-03 1.66163480040E-03 1.79050861407E-03 1.92934759165E-03 2.07891827466E-03 2.24004563347E-03 2.41361744372E-03 2.60058899214E-03 2.80198811294E-03 3.01892059379E-03 3.25257596998E-03 3.50423372659E-03 3.77526995339E-03 4.06716445891E-03 4.38150839153E-03 4.72001239478E-03 5.08451531965E-03 5.47699355198E-03 5.89957096526E-03 6.35452955524E-03 6.84432079115E-03 7.37157771583E-03 7.93912785435E-03 8.55000695549E-03 9.20747362125E-03 9.91502487128E-03 1.06764126688E-02 1.14956614853E-02 1.23770869123E-02 1.33253153875E-02 1.43453050732E-02 1.54423679086E-02 1.66221929026E-02 1.78908706630E-02 1.92549192105E-02 2.07213110914E-02 2.22975017752E-02 2.39914593749E-02 2.58116956261E-02 2.77672981251E-02 2.98679637618E-02 3.21240332546E-02 3.45465267229E-02 3.71471801135E-02 3.99384823386E-02 4.29337129081E-02 4.61469797549E-02 4.95932569798E-02 5.32884220672E-02 5.72492921338E-02 6.14936586407E-02 6.60403198848E-02 7.09091105282E-02 7.61209272097E-02 8.16977491940E-02 8.76626528367E-02 9.40398183855E-02 1.00854527543E-01 1.08133149828E-01 1.15903115607E-01 1.24192873320E-01 1.33031828042E-01 1.42450258252E-01 1.52479207102E-01 1.63150344157E-01 1.74495792998E-01 1.86547919474E-01 1.99339074932E-01 2.12901287899E-01 2.27265897149E-01 2.42463118268E-01 2.58521535013E-01 2.75467506058E-01 2.93324476709E-01 3.12112184517E-01 3.31845746779E-01 3.52534617174E-01 3.74181398202E-01 3.96780495427E-01 4.20316599347E-01 4.44762980633E-01 4.70079584834E-01 4.96210913668E-01 5.23083681406E-01 5.50604237525E-01 5.78655750198E-01 6.07095150117E-01 6.35749840937E-01 6.64414190989E-01 6.92845832506E-01 7.20761808605E-01 7.47834626304E-01 7.73688296202E-01 7.97894466592E-01 8.19968793352E-01 8.39367726922E-01 8.55485945675E-01 8.67654721847E-01 8.75141572334E-01 8.77151623761E-01 8.72831208865E-01 8.61274310057E-01 8.41532575434E-01 8.12629750178E-01 7.73581490058E-01 7.23421647358E-01 6.61236234827E-01 5.86206368336E-01 4.97661543310E-01 3.95144590428E-01 2.78489542344E-01 1.47913376295E-01 4.12210795510E-03 -1.51569096758E-01 -3.17103374639E-01 -4.89540625251E-01 -6.64913105093E-01 -8.38088073684E-01 -1.00265267071E+00 -1.15084339590E+00 -1.27355228557E+00 -1.36045490108E+00 -1.40010054802E+00 -1.39074830548E+00 -1.32497358099E+00 -1.19764050904E+00 -1.00838146707E+00 -7.64981686379E-01 -4.88391155662E-01 -2.19304821911E-01 -3.35198674201E-02 2.46579582686E-03 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 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 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 9 Number of nonzero Dij 1 1 -1.07343897418E-01 1 2 7.28023266731E-01 2 2 6.57251039253E-01 3 3 1.00712669042E+01 3 4 1.18303010589E+01 4 4 1.47092845195E+01 5 5 1.56862952828E+02 5 6 1.68633414508E+02 6 6 1.81316698610E+02 6 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.50000000000E+00 2 1.50000000000E+00 3 1.50000000000E+00 4 1.50000000000E+00 5 1.50000000000E+00 1 1 0 i j (l(j)) -5.72748008114E-01 Q_int 0.00000000000E+00 -4.87947453745E-17 -2.00151231311E-16 -4.61860941159E-16 -8.42178960135E-16 -1.34984936800E-15 -1.99413197475E-15 -2.78483046921E-15 -3.73232205402E-15 -4.84758864436E-15 -6.14224971166E-15 -7.62859685784E-15 -9.31963020992E-15 -1.12290967296E-14 -1.33715305371E-14 -1.57622953543E-14 -1.84176291760E-14 -2.13546912866E-14 -2.45916117417E-14 -2.81475434450E-14 -3.20427169521E-14 -3.62984981446E-14 -4.09374489229E-14 -4.59833910730E-14 -5.14614734725E-14 -5.73982428085E-14 -6.38217179889E-14 -7.07614684383E-14 -7.82486964798E-14 -8.63163240130E-14 -9.49990837115E-14 -1.04333614973E-13 -1.14358564867E-13 -1.25114694338E-13 -1.36644989943E-13 -1.48994781389E-13 -1.62211865201E-13 -1.76346634806E-13 -1.91452217385E-13 -2.07584617833E-13 -2.24802870197E-13 -2.43169196977E-13 -2.62749176694E-13 -2.83611920156E-13 -3.05830255863E-13 -3.29480925034E-13 -3.54644786737E-13 -3.81407033656E-13 -4.09857419038E-13 -4.40090495390E-13 -4.72205865547E-13 -5.06308446735E-13 -5.42508748298E-13 -5.80923163805E-13 -6.21674278264E-13 -6.64891191232E-13 -7.10709856634E-13 -7.59273440146E-13 -8.10732695057E-13 -8.65246357561E-13 -9.22981562464E-13 -9.84114280376E-13 -1.04882977748E-12 -1.11732309905E-12 -1.18979957793E-12 -1.26647536925E-12 -1.34757801278E-12 -1.43334702428E-12 -1.52403451733E-12 -1.61990585732E-12 -1.72124034909E-12 -1.82833196009E-12 -1.94149008084E-12 -2.06104032451E-12 -2.18732536786E-12 -2.32070583539E-12 -2.46156122914E-12 -2.61029090639E-12 -2.76731510772E-12 -2.93307603805E-12 -3.10803900337E-12 -3.29269360595E-12 -3.48755500128E-12 -3.69316521950E-12 -3.91009455506E-12 -4.13894302786E-12 -4.38034191956E-12 -4.63495538907E-12 -4.90348217107E-12 -5.18665736206E-12 -5.48525429824E-12 -5.80008653001E-12 -6.13200989815E-12 -6.48192471667E-12 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