Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 3 2 2014 Automatically converted from original format 0 The Pseudo was generated with a Non-Relativistic Calculation 1.25000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 2S 2 0 2.00 0.00000000000 1.25000000000 -1.75764509000 2P 2 1 4.00 0.00000000000 1.25000000000 -0.66426119100 0 Version Number O Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PBE PBE PBE Exchange-Correlation functional 6.00000000000 Z valence -31.78877677520 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 737 Number of points in mesh 2 5 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 2S 0 2.00 2P 1 4.00 0.00000000000E+00 5.29635113499E-06 1.06832360010E-05 1.61622021457E-05 2.17348235702E-05 2.74027011807E-05 3.31674632488E-05 3.90307658791E-05 4.49942934849E-05 5.10597592724E-05 5.72289057325E-05 6.35035051415E-05 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1.09661924708E-10 1.01044472315E-10 1.04126664428E-10 1.06114898769E-10 1.08276448755E-10 1.10494116098E-10 1.12788398478E-10 1.15166051712E-10 1.17636585139E-10 1.20210251233E-10 1.22897043697E-10 1.25709000336E-10 1.28658378121E-10 1.31759213113E-10 1.35024653259E-10 1.38471927879E-10 1.42116270510E-10 1.45976614450E-10 1.50071483980E-10 1.54422703994E-10 1.59051096471E-10 1.63981626141E-10 1.69238482464E-10 1.74850343423E-10 1.80845358530E-10 1.87254877532E-10 1.94113082662E-10 2.01454724362E-10 2.09316909573E-10 2.17743265184E-10 2.26773884751E-10 2.36456168701E-10 2.46841553160E-10 2.57978394318E-10 2.69925667633E-10 2.82743946663E-10 2.96492428210E-10 3.11244403513E-10 3.27066429670E-10 3.44041187367E-10 3.62242465501E-10 3.81760922602E-10 4.02699070918E-10 4.25126505005E-10 4.49183773787E-10 4.74953309533E-10 5.02563421463E-10 5.32142944299E-10 5.63808942346E-10 5.97725622476E-10 6.34016854391E-10 6.72865429831E-10 7.14413266145E-10 7.58860272564E-10 8.06386440969E-10 8.57190099112E-10 9.11494257320E-10 9.69503948048E-10 1.03147690023E-09 1.09765822132E-09 1.16832036986E-09 1.24373057453E-09 1.32421732898E-09 1.41006661241E-09 1.50164631969E-09 1.59929004917E-09 1.70339250783E-09 1.81433161141E-09 1.93254892182E-09 2.05849380513E-09 2.19262291217E-09 2.33545935122E-09 2.48749785410E-09 2.64934878558E-09 2.82154471939E-09 3.00478769553E-09 3.19966854565E-09 3.40691694627E-09 3.62729764352E-09 3.86153117249E-09 4.11053119509E-09 4.37510908281E-09 4.65618500896E-09 4.95478856057E-09 5.27188821276E-09 5.60864180481E-09 5.96615122686E-09 6.34563384257E-09 6.74842100978E-09 7.17581026724E-09 7.62927408501E-09 8.11033915041E-09 8.62055870794E-09 9.16162787295E-09 9.73539533712E-09 1.03436498378E-08 1.09884424070E-08 1.16718360052E-08 1.23960666582E-08 1.31634784073E-08 1.39764833025E-08 1.48377304766E-08 1.57499763128E-08 1.67160662972E-08 1.77391218547E-08 1.88223174458E-08 1.99690743505E-08 2.11829845176E-08 2.24678192253E-08 2.38276402786E-08 2.52665607523E-08 2.67891174636E-08 2.83999386877E-08 3.01039613639E-08 3.19065332453E-08 3.38129589516E-08 3.58291816030E-08 3.79612302670E-08 4.02156545114E-08 4.25991660468E-08 4.51189665191E-08 4.77826085773E-08 5.05981448610E-08 5.35737816566E-08 5.67186501523E-08 6.00417916200E-08 6.35533447329E-08 6.72634318164E-08 7.11831530746E-08 7.53239884733E-08 7.96980050538E-08 8.43182980878E-08 8.91979700502E-08 9.43514910449E-08 9.97937599868E-08 1.05540710707E-07 1.11608755528E-07 1.18015657031E-07 1.24779835760E-07 1.31920620394E-07 1.39458673933E-07 1.47415829893E-07 1.55814309809E-07 1.64678647554E-07 1.74033810620E-07 1.83906627218E-07 1.94325042569E-07 2.05318631274E-07 2.16918602287E-07 2.29157771588E-07 2.42070369166E-07 2.55693542728E-07 2.70064768951E-07 2.85224964179E-07 3.01216410831E-07 3.18084195103E-07 3.35875230831E-07 3.54639136329E-07 3.74428767501E-07 3.95298522497E-07 4.17306876697E-07 4.40515209831E-07 4.64987043241E-07 4.90791185742E-07 5.17997948805E-07 5.46683642175E-07 5.76926258926E-07 6.08809974234E-07 6.42422409809E-07 6.77855353481E-07 7.15206616318E-07 7.54578868166E-07 7.96079073052E-07 8.39821518573E-07 8.85925212620E-07 9.34516321960E-07 9.85727191491E-07 1.03969696208E-06 1.09657296858E-06 1.15650921101E-06 1.21966847434E-06 1.28622260941E-06 1.35635049060E-06 1.43024297198E-06 1.50809934596E-06 1.59012957393E-06 1.67655507141E-06 1.76760850132E-06 1.86353509792E-06 1.96459191297E-06 2.07105203903E-06 2.18319891589E-06 2.30133461648E-06 2.42577462771E-06 2.55685223242E-06 2.69491736293E-06 2.84033817486E-06 2.99350359426E-06 3.15482005742E-06 3.32471776095E-06 3.50364883299E-06 3.69208694929E-06 3.89053342074E-06 4.09951368209E-06 4.31958070050E-06 4.55131735367E-06 4.79533552642E-06 5.05227924944E-06 5.32282607371E-06 5.60768878440E-06 5.90761751211E-06 6.22339965724E-06 6.55586493571E-06 6.90588575835E-06 7.27437867263E-06 7.66230861706E-06 8.07068978042E-06 8.50058841517E-06 8.95312628600E-06 9.42948234054E-06 9.93089722708E-06 1.04586724507E-05 1.10141805251E-05 1.15988604065E-05 1.22142276258E-05 1.28618730769E-05 1.35434706885E-05 1.42607785846E-05 1.50156452062E-05 1.58100123172E-05 1.66459228616E-05 1.75255192389E-05 1.84510572116E-05 1.94249030069E-05 2.04495455130E-05 2.15275977169E-05 2.26618041857E-05 2.38550494153E-05 2.51103608379E-05 2.64309199089E-05 2.78200648784E-05 2.92813049290E-05 3.08183197621E-05 3.24349776673E-05 3.41353311632E-05 3.59236484904E-05 3.78043905575E-05 3.97822530537E-05 4.18621572486E-05 4.40492672463E-05 4.63490027376E-05 4.87670423424E-05 5.13093496067E-05 5.39821734910E-05 5.67920655058E-05 5.97458976569E-05 6.28508699479E-05 6.61145285299E-05 6.95447831323E-05 7.31499171266E-05 7.69386106413E-05 8.09199526294E-05 8.51034599395E-05 8.94990948078E-05 9.41172935250E-05 9.89689590977E-05 1.04065516692E-04 1.09418905568E-04 1.15041616101E-04 1.20946703396E-04 1.27147813273E-04 1.33659204202E-04 1.40495766701E-04 1.47673056149E-04 1.55207302529E-04 1.63115449765E-04 1.71415168526E-04 1.80124884659E-04 1.89263807931E-04 1.98851949623E-04 2.08910153273E-04 2.19460113214E-04 2.30524405352E-04 2.42126499528E-04 2.54290807664E-04 2.67042659256E-04 2.80408374517E-04 2.94415246281E-04 3.09091576525E-04 3.24466681559E-04 3.40570908363E-04 3.57435650261E-04 3.75093344410E-04 3.93577480910E-04 4.12922601680E-04 4.33164293050E-04 4.54339174359E-04 4.76484882396E-04 4.99640043851E-04 5.23844240725E-04 5.49137983268E-04 5.75562634138E-04 6.03160369531E-04 6.31974080062E-04 6.62047324102E-04 6.93424152527E-04 7.26149065146E-04 7.60266822036E-04 7.95822287582E-04 8.32860269171E-04 8.71425273022E-04 9.11561299360E-04 9.53311544542E-04 9.96718118852E-04 1.04182168965E-03 1.08866110338E-03 1.13727296409E-03 1.18769113637E-03 1.23994623710E-03 1.29406501839E-03 1.35006971859E-03 1.40797733961E-03 1.46779881172E-03 1.52953815349E-03 1.59319138399E-03 1.65874555340E-03 1.72617744961E-03 1.79545231117E-03 1.86652237597E-03 1.93932527053E-03 2.01378225272E-03 2.08979631691E-03 2.16725004223E-03 2.24600333592E-03 2.32589085458E-03 2.40671930634E-03 2.48826438998E-03 2.57026754560E-03 2.65243234256E-03 2.73442060297E-03 2.81584813775E-03 2.89628012949E-03 2.97522608956E-03 3.05213447025E-03 3.12638658934E-03 3.19729039111E-03 3.26407333605E-03 3.32587490738E-03 3.38173846310E-03 3.43060235101E-03 3.47129042177E-03 3.50250167723E-03 3.52279917678E-03 3.53059805425E-03 3.52415257713E-03 3.50154230123E-03 3.46065710097E-03 3.39918112990E-03 3.31457562838E-03 3.20406044802E-03 3.06459428801E-03 2.89285359664E-03 2.68520991344E-03 2.43770588739E-03 2.14602943664E-03 1.80548656447E-03 1.41097221998E-03 9.56939491479E-04 4.37366956172E-04 -1.54275895424E-04 -8.25065089604E-04 -1.58266061777E-03 -2.43534684638E-03 -3.39207486548E-03 -4.46250685468E-03 -5.65706235488E-03 -6.98696637859E-03 -8.46429939991E-03 -1.01020488464E-02 -1.19141622579E-02 -1.39156016086E-02 -1.61223987643E-02 -1.85517115082E-02 -2.12218802263E-02 -2.41524840483E-02 -2.73643967713E-02 -3.08798412437E-02 -3.47224419304E-02 -3.89172745085E-02 -4.34909118443E-02 -4.84714648889E-02 -5.38886175839E-02 -5.97736541533E-02 -6.61594771585E-02 -7.30806147917E-02 -8.05732149564E-02 -8.86750245437E-02 -9.74253506912E-02 -1.06865002096E-01 -1.17036206806E-01 -1.27982503644E-01 -1.39748603661E-01 -1.52380217566E-01 -1.65923845959E-01 -1.80426526603E-01 -1.95935535813E-01 -2.12498037948E-01 -2.30160678693E-01 -2.48969116798E-01 -2.68967489179E-01 -2.90197804349E-01 -3.12699258701E-01 -3.36507471632E-01 -3.61653634297E-01 -3.88163568677E-01 -4.16056694012E-01 -4.45344898176E-01 -4.76031314169E-01 -5.08109002130E-01 -5.41559540785E-01 -5.76351533779E-01 -6.12439040042E-01 -6.49759940495E-01 -6.88234258642E-01 -7.27762455510E-01 -7.68223727931E-01 -8.09474342685E-01 -8.51346048200E-01 -8.93644612405E-01 -9.36148544471E-01 -9.78608067162E-01 -1.02074441676E+00 -1.06224955760E+00 -1.10278640835E+00 -1.14198968818E+00 -1.17946749908E+00 -1.21480377027E+00 -1.24756169528E+00 -1.27728829669E+00 -1.30352025151E+00 -1.32579110456E+00 -1.34363998289E+00 -1.35662190221E+00 -1.36431972298E+00 -1.36635776482E+00 -1.36241702752E+00 -1.35225188168E+00 -1.33570798998E+00 -1.31274109085E+00 -1.28343612145E+00 -1.24802597293E+00 -1.20690895896E+00 -1.16066383745E+00 -1.11006096232E+00 -1.05606785911E+00 -9.99847234613E-01 -9.42745154861E-01 -8.86266894109E-01 -8.32037796465E-01 -7.81746457229E-01 -7.37067679872E-01 -6.99563081571E-01 -6.70558000981E-01 -6.50994626330E-01 -6.41263152628E-01 -6.41015441391E-01 -6.48969267611E-01 -6.62715945759E-01 -6.78550057631E-01 -6.91347204452E-01 -6.94524083395E-01 -6.80124400303E-01 -6.39083461909E-01 -5.61732382152E-01 -4.38607457811E-01 -2.61627750513E-01 -2.56886531832E-02 2.69317346839E-01 6.16112008118E-01 9.97457085066E-01 1.38377902462E+00 1.73169687893E+00 1.98464908648E+00 2.07755449652E+00 1.94853449975E+00 1.56234656911E+00 9.52235707794E-01 2.92627330908E-01 -4.21249048137E-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 7 Number of nonzero Dij 1 1 6.19112252363E-01 1 2 -9.33036934313E-01 2 2 -1.55260179791E+00 3 3 1.13153037581E+01 3 4 -1.51114788996E+01 4 4 1.95582363256E+01 5 5 3.51645904043E+01 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 9.00000000000E-01 2 9.00000000000E-01 3 9.00000000000E-01 4 9.00000000000E-01 5 9.00000000000E-01 1 1 0 i j (l(j)) -2.67057092879E-01 Q_int 0.00000000000E+00 -3.10813206843E-10 -1.26459531562E-09 -2.89432297608E-09 -5.23429459007E-09 -8.32017904241E-09 -1.21890661659E-08 -1.68795190011E-08 -2.24316279142E-08 -2.88870666372E-08 -3.62891502982E-08 -4.46828955112E-08 -5.41150825977E-08 -6.46343200143E-08 -7.62911110631E-08 -8.91379229660E-08 -1.03229258383E-07 -1.18621729465E-07 -1.35374134518E-07 -1.53547537390E-07 -1.73205349652E-07 -1.94413415687E-07 -2.17240100786E-07 -2.41756382350E-07 -2.68035944308E-07 -2.96155274869E-07 -3.26193767721E-07 -3.58233826790E-07 -3.92360974693E-07 -4.28663965013E-07 -4.67234898521E-07 -5.08169343491E-07 -5.51566460243E-07 -5.97529130072E-07 -6.46164088700E-07 -6.97582064430E-07 -7.51897921136E-07 -8.09230806292E-07 -8.69704304185E-07 -9.33446594511E-07 -1.00059061653E-06 -1.07127423899E-06 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