Generated using Vanderbilt code, version 7 3 4 Author: unknown Generation date: 4 3 5 Automatically converted from original format 0 The Pseudo was generated with a Non-Relativistic Calculation 1.00000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 2S 2 0 2.00 10.00000000000 1.50000000000 -0.69693392995 2P 2 1 1.00 10.00000000000 1.53000000000 -0.26855658626 0 Version Number B Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW GGX GGC PW91 Exchange-Correlation functional 3.00000000000 Z valence -5.70038942928 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 1 Max angular momentum component 781 Number of points in mesh 2 4 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 2S 0 2.00 2P 1 1.00 0.00000000000E+00 3.06507791728E-06 6.18166854669E-06 9.35063762790E-06 1.25728654505E-05 1.58492470984E-05 1.91806926988E-05 2.25681276746E-05 2.60124930018E-05 2.95147454706E-05 3.30758579515E-05 3.66968196654E-05 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2.39130701366E-05 2.48358976908E-05 2.57923004770E-05 2.67831904607E-05 2.78099058908E-05 2.88736998900E-05 2.99757833491E-05 3.11175664979E-05 3.23004516683E-05 3.35257794682E-05 3.47951184259E-05 3.61099683880E-05 3.74718559551E-05 3.88825764706E-05 4.03436135196E-05 4.18568832243E-05 4.34241684339E-05 4.50472957919E-05 4.67281908781E-05 4.84689796231E-05 5.02716095922E-05 5.21382391498E-05 5.40712159516E-05 5.60726846197E-05 5.81450527833E-05 6.02908651299E-05 6.25125652217E-05 6.48128176020E-05 6.71943029863E-05 6.96599219301E-05 7.22124945686E-05 7.48549875621E-05 7.75907169687E-05 8.04225894699E-05 8.33542374710E-05 8.63888635490E-05 8.95301267472E-05 9.27817280709E-05 9.61474201549E-05 9.96311340749E-05 1.03236974015E-04 1.06969121583E-04 1.10831892338E-04 1.14829896188E-04 1.18967614453E-04 1.23250079271E-04 1.27682042327E-04 1.32268759522E-04 1.37015565552E-04 1.41927977887E-04 1.47011508319E-04 1.52272346350E-04 1.57716255529E-04 1.63349816449E-04 1.69179276806E-04 1.75211556727E-04 1.81453562619E-04 1.87912386151E-04 1.94595643955E-04 2.01510884730E-04 2.08666211723E-04 2.16069581354E-04 2.23729862977E-04 2.31655597594E-04 2.39855959413E-04 2.48340341727E-04 2.57118513257E-04 2.66200508186E-04 2.75596663432E-04 2.85317918900E-04 2.95375147174E-04 3.05780075283E-04 3.16544432873E-04 3.27680587037E-04 3.39201283758E-04 3.51119610243E-04 3.63449221356E-04 3.76204027130E-04 3.89398863190E-04 4.03048402641E-04 4.17168446856E-04 4.31775013936E-04 4.46884541758E-04 4.62514527927E-04 4.78682462482E-04 4.95406866968E-04 5.12706674216E-04 5.30601540251E-04 5.49111812522E-04 5.68258346963E-04 5.88063119966E-04 6.08548298639E-04 6.29737275949E-04 6.51653972744E-04 6.74323253508E-04 6.97770717881E-04 7.22022957579E-04 7.47107397602E-04 7.73052313084E-04 7.99887163150E-04 8.27642210182E-04 8.56348752642E-04 8.86039296938E-04 9.16747262198E-04 9.48507438902E-04 9.81355513169E-04 1.01532854793E-03 1.05046501082E-03 1.08680421300E-03 1.12438741926E-03 1.16325670831E-03 1.20345592988E-03 1.24503043387E-03 1.28802679506E-03 1.33249366597E-03 1.37848073676E-03 1.42604002481E-03 1.47522474693E-03 1.52609031049E-03 1.57869379029E-03 1.63309431572E-03 1.68935298655E-03 1.74753276882E-03 1.80769922780E-03 1.86991963395E-03 1.93426388475E-03 2.00080408965E-03 2.06961478844E-03 2.14077326695E-03 2.21435889341E-03 2.29045451712E-03 2.36914501008E-03 2.45051855794E-03 2.53466624879E-03 2.62168222158E-03 2.71166373494E-03 2.80471151227E-03 2.90092936317E-03 3.00042501535E-03 3.10330956064E-03 3.20969780192E-03 3.31970865197E-03 3.43346485744E-03 3.55109332320E-03 3.67272533888E-03 3.79849646928E-03 3.92854696998E-03 4.06302182339E-03 4.20207074973E-03 4.34584882516E-03 4.49451588901E-03 4.64823766505E-03 4.80718502250E-03 4.97153494657E-03 5.14147001768E-03 5.31717933921E-03 5.49885800391E-03 5.68670798587E-03 5.88093778217E-03 6.08176299387E-03 6.28940660099E-03 6.50409883342E-03 6.72607781950E-03 6.95558946892E-03 7.19288819558E-03 7.43823686186E-03 7.69190695648E-03 7.95417915135E-03 8.22534372553E-03 8.50570037386E-03 8.79555892147E-03 9.09523946567E-03 9.40507309653E-03 9.72540150179E-03 1.00565780360E-02 1.03989678867E-02 1.07529481682E-02 1.11189088571E-02 1.14972524578E-02 1.18883954829E-02 1.22927675417E-02 1.27108133254E-02 1.31429913693E-02 1.35897762972E-02 1.40516577518E-02 1.45291419992E-02 1.50227518729E-02 1.55330274030E-02 1.60605268301E-02 1.66058261236E-02 1.71695209098E-02 1.77522259207E-02 1.83545764267E-02 1.89772282713E-02 1.96208590093E-02 2.02861683560E-02 2.09738786882E-02 2.16847363536E-02 2.24195117435E-02 2.31790004418E-02 2.39640239935E-02 2.47754304680E-02 2.56140956173E-02 2.64809233720E-02 2.73768469805E-02 2.83028298983E-02 2.92598662776E-02 3.02489826560E-02 3.12712382663E-02 3.23277262594E-02 3.34195747714E-02 3.45479479141E-02 3.57140468684E-02 3.69191107764E-02 3.81644183126E-02 3.94512881677E-02 4.07810809123E-02 4.21551995877E-02 4.35750913758E-02 4.50422485406E-02 4.65582098961E-02 4.81245619050E-02 4.97429402384E-02 5.14150308163E-02 5.31425715164E-02 5.49273532539E-02 5.67712216921E-02 5.86760782275E-02 6.06438819991E-02 6.26766510405E-02 6.47764636502E-02 6.69454602655E-02 6.91858446927E-02 7.14998856999E-02 7.38899186880E-02 7.63583471604E-02 7.89076440600E-02 8.15403539482E-02 8.42590936906E-02 8.70665549915E-02 8.99655049001E-02 9.29587884768E-02 9.60493291447E-02 9.92401313148E-02 1.02534280964E-01 1.05934947493E-01 1.09445385275E-01 1.13068934459E-01 1.16809023041E-01 1.20669167288E-01 1.24652973479E-01 1.28764138928E-01 1.33006452581E-01 1.37383796456E-01 1.41900146054E-01 1.46559571118E-01 1.51366236184E-01 1.56324400906E-01 1.61438420231E-01 1.66712744414E-01 1.72151918822E-01 1.77760583465E-01 1.83543472368E-01 1.89505412369E-01 1.95651322498E-01 2.01986211579E-01 2.08515176821E-01 2.15243401633E-01 2.22176152452E-01 2.29318775950E-01 2.36676695361E-01 2.44255406345E-01 2.52060472165E-01 2.60097518580E-01 2.68372227880E-01 2.76890332288E-01 2.85657606476E-01 2.94679859730E-01 3.03962926579E-01 3.13512657363E-01 3.23334907013E-01 3.33435523318E-01 3.43820334039E-01 3.54495132500E-01 3.65465662587E-01 3.76737601571E-01 3.88316542273E-01 4.00207973439E-01 4.12417258307E-01 4.24949611722E-01 4.37810076170E-01 4.51003493584E-01 4.64534478785E-01 4.78407387291E-01 4.92626283359E-01 5.07194904072E-01 5.22116622622E-01 5.37394407255E-01 5.53030778737E-01 5.69027765003E-01 5.85386851569E-01 6.02108931129E-01 6.19194247172E-01 6.36642337087E-01 6.54451969395E-01 6.72621079081E-01 6.91146698523E-01 7.10024884024E-01 7.29250640437E-01 7.48817838578E-01 7.68719132180E-01 7.88945867101E-01 8.09487989302E-01 8.30333946348E-01 8.51470585585E-01 8.72883047972E-01 8.94554656866E-01 9.16466803974E-01 9.38598828790E-01 9.60927896944E-01 9.83428871959E-01 1.00607418482E+00 1.02883370014E+00 1.05167457850E+00 1.07456113706E+00 1.09745470711E+00 1.12031349132E+00 1.14309241813E+00 1.16574299890E+00 1.18821318227E+00 1.21044721376E+00 1.23238549587E+00 1.25396445330E+00 1.27511640433E+00 1.29576943849E+00 1.31584730414E+00 1.33526930704E+00 1.35395022214E+00 1.37180022169E+00 1.38872482131E+00 1.40462484854E+00 1.41939643567E+00 1.43293104122E+00 1.44511550405E+00 1.45583213417E+00 1.46495884400E+00 1.47236932769E+00 1.47793328968E+00 1.48151673326E+00 1.48298231061E+00 1.48218974483E+00 1.47899632831E+00 1.47325750710E+00 1.46482755818E+00 1.45356036845E+00 1.43931032535E+00 1.42193332836E+00 1.40128793101E+00 1.37723662613E+00 1.34964728432E+00 1.31839475817E+00 1.28336266634E+00 1.24444536905E+00 1.20155015202E+00 1.15459963127E+00 1.10353439850E+00 1.04831592015E+00 9.88929713681E-01 9.25388814808E-01 8.57737563779E-01 7.86055726746E-01 7.10462982998E-01 6.31123801876E-01 5.48252739414E-01 4.62120190578E-01 3.73058628979E-01 2.81469380008E-01 1.87829967856E-01 9.27020925809E-02 -3.25971012009E-03 -9.92986573851E-02 -1.94545487020E-01 -2.88007318989E-01 -3.78555522932E-01 -4.64912485374E-01 -5.45637166842E-01 -6.19109321120E-01 -6.83512243180E-01 -7.36813899971E-01 -7.76746289805E-01 -8.01014309073E-01 -8.20359015500E-01 -8.34997021853E-01 -8.44366338521E-01 -8.47982134403E-01 -8.45473224357E-01 -8.36593181843E-01 -8.21215262597E-01 -7.99318769815E-01 -7.70980077875E-01 -7.36371706502E-01 -6.95769277056E-01 -6.49563783288E-01 -5.98273797162E-01 -5.42559321783E-01 -4.83232240559E-01 -4.21269747065E-01 -3.57823414119E-01 -2.94232604838E-01 -2.32031392090E-01 -1.72959971759E-01 -1.18966596493E-01 -7.22131952390E-02 -3.50712867870E-02 -1.00886606615E-02 -2.49643031246E-04 3.13247289466E-05 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 6 Number of nonzero Dij 1 1 -7.00308210869E+00 1 2 8.25768768319E+00 2 2 -3.80687675148E+00 3 3 2.45538191459E+00 3 4 -7.39932350961E+00 4 4 2.18358477177E+01 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.10000000000E+00 2 1.10000000000E+00 3 1.10000000000E+00 1 1 0 i j (l(j)) -8.70934421070E-01 Q_int 0.00000000000E+00 -1.93857661202E-10 -7.88517543953E-10 -1.80419046782E-09 -3.26188365190E-09 -5.18342958026E-09 -7.59151587725E-09 -1.05097162273E-08 -1.39625223756E-08 -1.79753772457E-08 -2.25747092146E-08 -2.77879675824E-08 -3.36436592797E-08 -4.01713868544E-08 -4.74018877819E-08 -5.53670751447E-08 -6.41000797272E-08 -7.36352935754E-08 -8.40084150723E-08 -9.52564955787E-08 -1.07417987696E-07 -1.20532795204E-07 -1.34642324733E-07 -1.49789539230E-07 -1.66019013279E-07 -1.83376990336E-07 -2.01911441956E-07 -2.21672129063E-07 -2.42710665348E-07 -2.65080582861E-07 -2.88837399872E-07 -3.14038691080E-07 -3.40744160251E-07 -3.69015715365E-07 -3.98917546368E-07 -4.30516205596E-07 -4.63880690993E-07 -4.99082532191E-07 -5.36195879565E-07 -5.75297596363E-07 -6.16467354010E-07 -6.59787730704E-07 -7.05344313403E-07 -7.53225803337E-07 -8.03524125150E-07 -8.56334539798E-07 -9.11755761347E-07 -9.69890077774E-07 -1.03084347595E-06 -1.09472577088E-06 -1.16165073948E-06 -1.23173625882E-06 -1.30510444923E-06 -1.38188182230E-06 -1.46219943395E-06 -1.54619304273E-06 -1.63400327365E-06 -1.72577578754E-06 -1.82166145626E-06 -1.92181654398E-06 -2.02640289456E-06 -2.13558812548E-06 -2.24954582837E-06 -2.36845577641E-06 -2.49250413884E-06 -2.62188370288E-06 -2.75679410317E-06 -2.89744205916E-06 -3.04404162058E-06 -3.19681442130E-06 -3.35598994199E-06 -3.52180578165E-06 -3.69450793850E-06 -3.87435110051E-06 -4.06159894580E-06 -4.25652445342E-06 -4.45941022465E-06 -4.67054881539E-06 -4.89024307990E-06 -5.11880652621E-06 -5.35656368383E-06 -5.60385048392E-06 -5.86101465249E-06 -6.12841611706E-06 -6.40642742718E-06 -6.69543418937E-06 -6.99583551687E-06 -7.30804449479E-06 -7.63248866111E-06 -7.96961050419E-06 -8.31986797714E-06 -8.68373502991E-06 -9.06170215937E-06 -9.45427697833E-06 -9.86198480389E-06 -1.02853692659E-05 -1.07249929361E-05 -1.11814379789E-05 -1.16553068243E-05 -1.21472228635E-05 -1.26578311687E-05 -1.31877992372E-05 -1.37378177605E-05 -1.43086014208E-05 -1.49008897129E-05 -1.55154477959E-05 -1.61530673725E-05 -1.68145675995E-05 -1.75007960280E-05 -1.82126295771E-05 -1.89509755393E-05 -1.97167726215E-05 -2.05109920204E-05 -2.13346385354E-05 -2.21887517186E-05 -2.30744070643E-05 -2.39927172397E-05 -2.49448333561E-05 -2.59319462846E-05 -2.69552880159E-05 -2.80161330669E-05 -2.91157999347E-05 -3.02556526003E-05 -3.14371020836E-05 -3.26616080512E-05 -3.39306804788E-05 -3.52458813704E-05 -3.66088265358E-05 -3.80211874285E-05 -3.94846930467E-05 -4.10011318981E-05 -4.25723540321E-05 -4.42002731412E-05 -4.58868687331E-05 -4.76341883778E-05 -4.94443500304E-05 -5.13195444326E-05 -5.32620375966E-05 -5.52741733732E-05 -5.73583761066E-05 -5.95171533805E-05 -6.17530988566E-05 -6.40688952101E-05 -6.64673171647E-05 -6.89512346310E-05 -7.15236159513E-05 -7.41875312546E-05 -7.69461559261E-05 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