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 1.30000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 2S 2 0 2.00 0.00000000000 1.30000000000 -2.19751425700 2P 2 1 5.00 0.00000000000 1.40000000000 -0.81670013000 0 Version Number F Element US Ultrasoft pseudopotential F Nonlinear Core Correction SLA PW PBX PBC PBE Exchange-Correlation functional 7.00000000000 Z valence -48.32554808770 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 1 Max angular momentum component 799 Number of points in mesh 2 4 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 2S 0 2.00 2P 1 5.00 0.00000000000E+00 4.70786767555E-06 9.49620977865E-06 1.43664019073E-05 1.93198431735E-05 2.43579566051E-05 2.94821895545E-05 3.46940141148E-05 3.99949275422E-05 4.53864526866E-05 5.08701384289E-05 5.64475601258E-05 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4.34917674453E-04 4.50273130085E-04 4.66164169606E-04 4.82610524281E-04 4.99629920283E-04 5.17243569744E-04 5.35471328500E-04 5.54334813768E-04 5.73856203351E-04 5.94057408104E-04 6.14963870867E-04 6.36597784475E-04 6.58986775101E-04 6.82154832030E-04 7.06130742258E-04 7.30941255410E-04 7.56615903198E-04 7.83185514984E-04 8.10678951738E-04 8.39130797858E-04 8.68571863349E-04 8.99039363548E-04 9.30565649037E-04 9.63190339540E-04 9.96949345059E-04 1.03188364614E-03 1.06803317748E-03 1.10544005321E-03 1.14414867652E-03 1.18420320650E-03 1.22565124884E-03 1.26854065845E-03 1.31292174049E-03 1.35884540390E-03 1.40636661456E-03 1.45554039251E-03 1.50642331470E-03 1.55907518122E-03 1.61355762981E-03 1.66993505467E-03 1.72827053009E-03 1.78863510714E-03 1.85109813409E-03 1.91573118693E-03 1.98261215934E-03 2.05181710508E-03 2.12342794668E-03 2.19752749349E-03 2.27420295599E-03 2.35354343685E-03 2.43564211456E-03 2.52059351918E-03 2.60849910388E-03 2.69945940155E-03 2.79358280123E-03 2.89097678651E-03 2.99175835384E-03 3.09604203054E-03 3.20395296970E-03 3.31561474590E-03 3.43116040478E-03 3.55072334168E-03 3.67444435269E-03 3.80246900618E-03 3.93494561027E-03 4.07203194337E-03 4.21388614667E-03 4.36067624419E-03 4.51257452517E-03 4.66975829398E-03 4.83241343898E-03 5.00073032309E-03 5.17490646617E-03 5.35514783457E-03 5.54166586199E-03 5.73468017076E-03 5.93441766408E-03 6.14111531915E-03 6.35501521778E-03 6.57637026120E-03 6.80544268488E-03 7.04250175787E-03 7.28782855204E-03 7.54171293857E-03 7.80445640516E-03 8.07636843847E-03 8.35777329989E-03 8.64900326168E-03 8.95040525993E-03 9.26233699774E-03 9.58516946537E-03 9.91928646442E-03 1.02650869233E-02 1.06229828050E-02 1.09934008928E-02 1.13767834274E-02 1.17735899839E-02 1.21842946059E-02 1.26093891453E-02 1.30493842745E-02 1.35048071338E-02 1.39762060851E-02 1.44641470578E-02 1.49692195365E-02 1.54920307572E-02 1.60332124393E-02 1.65934188366E-02 1.71733287953E-02 1.77736417839E-02 1.83950896070E-02 1.90384249824E-02 1.97044301893E-02 2.03939163957E-02 2.11077243919E-02 2.18467254087E-02 2.26118223777E-02 2.34039511001E-02 2.42240832621E-02 2.50732245168E-02 2.59524177358E-02 2.68627456429E-02 2.78053272819E-02 2.87813274362E-02 2.97919493970E-02 3.08384435926E-02 3.19221045213E-02 3.30442754786E-02 3.42063491542E-02 3.54097669718E-02 3.66560268132E-02 3.79466785538E-02 3.92833300078E-02 4.06676474312E-02 4.21013577275E-02 4.35862510748E-02 4.51241821297E-02 4.67170722602E-02 4.83669143033E-02 5.00757694391E-02 5.18457763612E-02 5.36791468614E-02 5.55781747722E-02 5.75452300968E-02 5.95827732834E-02 6.16933419806E-02 6.38795710259E-02 6.61441779114E-02 6.84899777145E-02 7.09198801822E-02 7.34368896237E-02 7.60441137161E-02 7.87447577428E-02 8.15421336053E-02 8.44396555391E-02 8.74408460542E-02 9.05493330241E-02 9.37688575927E-02 9.71032642968E-02 1.00556512211E-01 1.04132666210E-01 1.07835904697E-01 1.11670507998E-01 1.15640868046E-01 1.19751475345E-01 1.24006926202E-01 1.28411906768E-01 1.32971200383E-01 1.37689669894E-01 1.42572260892E-01 1.47623982360E-01 1.52849906075E-01 1.58255147465E-01 1.63844856520E-01 1.69624199205E-01 1.75598341304E-01 1.81772426744E-01 1.88151555389E-01 1.94740759314E-01 2.01544967045E-01 2.08568979953E-01 2.15817432736E-01 2.23294747357E-01 2.31005102925E-01 2.38952370908E-01 2.47140075543E-01 2.55571323486E-01 2.64248749694E-01 2.73174439111E-01 2.82349854836E-01 2.91775754577E-01 3.01452099187E-01 3.11377958505E-01 3.21551404607E-01 3.31969403140E-01 3.42627691475E-01 3.53520653030E-01 3.64641184006E-01 3.75980547152E-01 3.87528228538E-01 3.99271772685E-01 4.11196631824E-01 4.23285982634E-01 4.35520567818E-01 4.47878511188E-01 4.60335141798E-01 4.72862818761E-01 4.85430754663E-01 4.98004845482E-01 5.10547510753E-01 5.23017545644E-01 5.35369987501E-01 5.47556004115E-01 5.59522816058E-01 5.71213638076E-01 5.82567676993E-01 5.93520164347E-01 6.04002451661E-01 6.13942170716E-01 6.23263462587E-01 6.31887298569E-01 6.39731890087E-01 6.46713201055E-01 6.52745585511E-01 6.57742532532E-01 6.61617560865E-01 6.64285236440E-01 6.65662345473E-01 6.65669203371E-01 6.64231106848E-01 6.61279921135E-01 6.56755777552E-01 6.50608868024E-01 6.42801297951E-01 6.33308946224E-01 6.22123281865E-01 6.09253051801E-01 5.94725742615E-01 5.78588711668E-01 5.60909823428E-01 5.41777454239E-01 5.21299649486E-01 4.99602229281E-01 4.76825597140E-01 4.53119991025E-01 4.28638897154E-01 4.03530343954E-01 3.77925814149E-01 3.51926516195E-01 3.25586849754E-01 2.98894967517E-01 2.71750484474E-01 2.43939608990E-01 2.15108202115E-01 1.84733699517E-01 1.52097247991E-01 1.16258053449E-01 7.60326506805E-02 2.99827210609E-02 -2.35838873245E-02 -8.65930532667E-02 -1.61158035906E-01 -2.49498311443E-01 -3.53813786252E-01 -4.76103441624E-01 -6.17917036480E-01 -7.80028857102E-01 -9.62024617426E-01 -1.16179711030E+00 -1.37495456713E+00 -1.59415955661E+00 -1.80843820257E+00 -2.00253284796E+00 -2.15642067206E+00 -2.24519248405E+00 -2.23958820113E+00 -2.10762972949E+00 -1.81799467493E+00 -1.37044934597E+00 -8.77638242245E-01 -3.97689466508E-01 -6.12951751739E-02 4.34900128057E-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 6 Number of nonzero Dij 1 1 3.37988413179E-01 1 2 -1.91959696298E-01 2 2 -5.11230362007E-02 3 3 1.01869646241E+01 3 4 1.24225036932E+01 4 4 1.46968645141E+01 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 9.50000000000E-01 2 9.50000000000E-01 3 9.50000000000E-01 1 1 0 i j (l(j)) -1.54449534322E-01 Q_int 0.00000000000E+00 -1.96188250349E-10 -7.98224582870E-10 -1.82692417244E-09 -3.30393649654E-09 -5.25177609461E-09 -7.69385442210E-09 -1.06545128374E-08 -1.41590567615E-08 -1.82337910512E-08 -2.29060566281E-08 -2.82042684084E-08 -3.41579545775E-08 -4.07977972572E-08 -4.81556746144E-08 -5.62647044609E-08 -6.51592893975E-08 -7.48751635548E-08 -8.54494409879E-08 -9.69206657823E-08 -1.09328863930E-07 -1.22715597038E-07 -1.37124017936E-07 -1.52598928241E-07 -1.69186837959E-07 -1.86936027185E-07 -2.05896609981E-07 -2.26120600501E-07 -2.47661981450E-07 -2.70576774947E-07 -2.94923115894E-07 -3.20761327912E-07 -3.48154001961E-07 -3.77166077717E-07 -4.07864927809E-07 -4.40320445023E-07 -4.74605132563E-07 -5.10794197484E-07 -5.48965647401E-07 -5.89200390601E-07 -6.31582339658E-07 -6.76198518688E-07 -7.23139174358E-07 -7.72497890797E-07 -8.24371708521E-07 -8.78861247536E-07 -9.36070834741E-07 -9.96108635802E-07 -1.05908679164E-06 -1.12512155968E-06 -1.19433346007E-06 -1.26684742699E-06 -1.34279296528E-06 -1.42230431248E-06 -1.50552060662E-06 -1.59258605983E-06 -1.68365013799E-06 -1.77886774668E-06 -1.87839942365E-06 -1.98241153799E-06 -2.09107649620E-06 -2.20457295552E-06 -2.32308604468E-06 -2.44680759235E-06 -2.57593636357E-06 -2.71067830435E-06 -2.85124679492E-06 -2.99786291173E-06 -3.15075569856E-06 -3.31016244714E-06 -3.47632898748E-06 -3.64950998838E-06 -3.82996926837E-06 -4.01798011743E-06 -4.21382562999E-06 -4.41779904946E-06 -4.63020412479E-06 -4.85135547941E-06 -5.08157899299E-06 -5.32121219653E-06 -5.57060468113E-06 -5.83011852100E-06 -6.10012871120E-06 -6.38102362053E-06 -6.67320546024E-06 -6.97709076894E-06 -7.29311091444E-06 -7.62171261299E-06 -7.96335846651E-06 -8.31852751856E-06 -8.68771582954E-06 -9.07143707192E-06 -9.47022314609E-06 -9.88462481762E-06 -1.03152123766E-05 -1.07625763199E-05 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