diff --git a/pseudo/As.pz-bhs.UPF b/pseudo/As.pz-bhs.UPF deleted file mode 100644 index e1cffccdb..000000000 --- a/pseudo/As.pz-bhs.UPF +++ /dev/null @@ -1,1077 +0,0 @@ - -Generated using unknown code -Author: X. Gonze et al (Phys. Rev. B 44, 8503 (1991)) -Info: automatically converted from PWSCF format - 1 The Pseudo was generated with a Scalar-Relativistic Calculation - 0.00000000000E+00 Local Potential cutoff radius -nl pn l occ Rcut Rcut US E pseu -4S 0 0 2.00 0.00000000000 0.00000000000 0.00000000000 -4P 0 1 3.00 0.00000000000 0.00000000000 0.00000000000 - - - - - 0 Version Number - As Element - NC Norm - Conserving pseudopotential - F Nonlinear Core Correction - SLA PZ NOGX NOGC PZ Exchange-Correlation functional - 5.00000000000 Z valence - 0.00000000000 Total energy - 0.0000000 0.0000000 Suggested cutoff for wfc and rho - 1 Max angular momentum component - 525 Number of points in mesh - 2 2 Number of Wavefunctions, Number of Projectors - Wavefunctions nl l occ - 4S 0 2.00 - 4P 1 3.00 - - - - - - 2.04180212093E-04 2.09349058771E-04 2.14648755426E-04 2.20082614540E-04 - 2.25654032452E-04 2.31366491481E-04 2.37223562098E-04 2.43228905163E-04 - 2.49386274213E-04 2.55699517802E-04 2.62172581913E-04 2.68809512422E-04 - 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1.11933316323E-07 1.17672258701E-07 1.23705444682E-07 1.30047956484E-07 - 1.36715658065E-07 1.43725217824E-07 1.51094166358E-07 1.58840929455E-07 - 1.66984875529E-07 1.75546371353E-07 1.84546825309E-07 1.94008741064E-07 - 2.03955781516E-07 2.14412807934E-07 2.25405999673E-07 2.36962794265E-07 - 2.49112151492E-07 2.61884392549E-07 2.75311488646E-07 2.89426999353E-07 - 3.04266237417E-07 3.19866289505E-07 3.36266181154E-07 3.53506918109E-07 - 3.71631589310E-07 3.90685552677E-07 4.10716414408E-07 4.31774297102E-07 - 4.53911819208E-07 4.77184363100E-07 5.01650116369E-07 5.27370257411E-07 - 5.54409099899E-07 5.82834237042E-07 6.12716768613E-07 6.44131403970E-07 - 6.77156709585E-07 7.11875253474E-07 7.48373852762E-07 7.86743759082E-07 - 8.27080947625E-07 8.69486261383E-07 9.14065720524E-07 9.60930831716E-07 - 1.01019875348E-06 1.06199270818E-06 1.11644216809E-06 1.17368330887E-06 - 1.23385925740E-06 1.29712050391E-06 1.36362519103E-06 1.43353964988E-06 - 1.50703868883E-06 1.58430608879E-06 1.66553505679E-06 1.75092872029E-06 - 1.84070058247E-06 1.93507511908E-06 2.03428833560E-06 2.13858826256E-06 - 2.24823575970E-06 2.36350499011E-06 2.48468430775E-06 2.61207629769E-06 - 2.74600004612E-06 2.88679010773E-06 3.03479836295E-06 3.19039546094E-06 - 3.35396978920E-06 3.52593097885E-06 3.70670866722E-06 3.89675497336E-06 - 4.09654490986E-06 4.30657844537E-06 4.52738029846E-06 4.75950303147E-06 - 5.00352663658E-06 5.26006142469E-06 5.52974905549E-06 5.81326377544E-06 - 6.11131427275E-06 6.42464594682E-06 6.75404235122E-06 7.10032684322E-06 - 7.46436567774E-06 7.84706862406E-06 8.24939309208E-06 8.67234475056E-06 - 9.11698123552E-06 9.58441421674E-06 1.00758124880E-05 1.05924048545E-05 - 1.11354828098E-05 1.17064042541E-05 1.23065967849E-05 1.29375612078E-05 - 1.36008748315E-05 1.42981962114E-05 1.50312690635E-05 1.58019261864E-05 - 1.66120944022E-05 1.74637993018E-05 1.83591703952E-05 1.93004464718E-05 - 2.02899807551E-05 2.13302466671E-05 2.24238466979E-05 2.35735154915E-05 - 2.47821235519E-05 2.60526960070E-05 2.73884084737E-05 2.87926014913E-05 - 3.02687825661E-05 3.18206447333E-05 3.34520686089E-05 3.51671306133E-05 - 3.69701194725E-05 3.88655403200E-05 4.08581353123E-05 4.29528856573E-05 - 4.51550239848E-05 4.74700570053E-05 4.99037737264E-05 5.24622578097E-05 - 5.51519019731E-05 5.79794306457E-05 6.09519122980E-05 6.40767759008E-05 - 6.73618356375E-05 7.08152970257E-05 7.44457960562E-05 7.82624053081E-05 - 8.22746648264E-05 8.64925985322E-05 9.09267533212E-05 9.55882072517E-05 - 1.00488610615E-04 1.05640210653E-04 1.11055878190E-04 1.16749148733E-04 - 1.22734247100E-04 1.29026128454E-04 1.35640513203E-04 1.42593925945E-04 - 1.49903740629E-04 1.57588219436E-04 1.65666557941E-04 1.74158936258E-04 - 1.83086566181E-04 1.92471748543E-04 2.02337924296E-04 2.12709740068E-04 - 2.23613078545E-04 2.35075183712E-04 2.47124654018E-04 2.59791606628E-04 - 2.73107655959E-04 2.87106036718E-04 3.01821685207E-04 3.17291341544E-04 - 3.33553610227E-04 3.50649062016E-04 3.68620376836E-04 3.87512383388E-04 - 4.07372201804E-04 4.28249365343E-04 4.50195962660E-04 4.73266717943E-04 - 4.97519132505E-04 5.23013688126E-04 5.49813926480E-04 5.77986651521E-04 - 6.07602028876E-04 6.38733870083E-04 6.71459710296E-04 7.05861050367E-04 - 7.42023536677E-04 7.80037181375E-04 8.19996602515E-04 8.62001222626E-04 - 9.06155507158E-04 9.52569264078E-04 1.00135790128E-03 1.05264264160E-03 - 1.10655092192E-03 1.16321662623E-03 1.22278046143E-03 1.28539022822E-03 - 1.35120127574E-03 1.42037683049E-03 1.49308834374E-03 1.56951598029E-03 - 1.64984902225E-03 1.73428633191E-03 1.82303681052E-03 1.91631989533E-03 - 2.01436613388E-03 2.11741759012E-03 2.22572873894E-03 2.33956677849E-03 - 2.45921201989E-03 2.58495948248E-03 2.71711819992E-03 2.85601360125E-03 - 3.00198638881E-03 3.15539531091E-03 3.31661622432E-03 3.48604422609E-03 - 3.66409392479E-03 3.85120010442E-03 4.04782001655E-03 4.25443257476E-03 - 4.47154122142E-03 4.69967349145E-03 4.93938342081E-03 5.19125187906E-03 - 5.45588871428E-03 5.73393281791E-03 6.02605461020E-03 6.33295745869E-03 - 6.65537803170E-03 6.99408926064E-03 7.34990079165E-03 7.72366142362E-03 - 8.11626025208E-03 8.52862875794E-03 8.96174241280E-03 9.41662300209E-03 - 9.89434003822E-03 1.03960126746E-02 1.09228123114E-02 1.14759642545E-02 - 1.20567500392E-02 1.26665091860E-02 1.33066421938E-02 1.39786117164E-02 - 1.46839457471E-02 1.54242393463E-02 1.62011571123E-02 1.70164351591E-02 - 1.78718839768E-02 1.87693897326E-02 1.97109167791E-02 2.06985103362E-02 - 2.17342966872E-02 2.28204870615E-02 2.39593781237E-02 2.51533530315E-02 - 2.64048820018E-02 2.77165280507E-02 2.90909419431E-02 3.05308582516E-02 - 3.20391101378E-02 3.36186152967E-02 3.52723745828E-02 3.70034809836E-02 - 3.88151016189E-02 4.07104836071E-02 4.26929502362E-02 4.47658874343E-02 - 4.69327378653E-02 4.91969964970E-02 5.15621958825E-02 5.40318944677E-02 - 5.66096599284E-02 5.92990530529E-02 6.21036080010E-02 6.50268067791E-02 - 6.80720551812E-02 7.12426503394E-02 7.45417489595E-02 7.79723209710E-02 - 8.15371176715E-02 8.52386079617E-02 8.90789335871E-02 9.30598372028E-02 - 9.71825991436E-02 1.01447957036E-01 1.05856015062E-01 1.10406147792E-01 - 1.15096899430E-01 1.19925855643E-01 1.24889517025E-01 1.29983151398E-01 - 1.35200639763E-01 1.40534297487E-01 1.45974687257E-01 1.51510407502E-01 - 1.57127868371E-01 1.62811074990E-01 1.68541292558E-01 1.74296848191E-01 - 1.80052805079E-01 1.85780605465E-01 1.91447844566E-01 1.97017782456E-01 - 2.02449153372E-01 2.07695708479E-01 2.12705948414E-01 2.17422775957E-01 - 2.21783272168E-01 2.25718420461E-01 2.29153040950E-01 2.32005782239E-01 - 2.34189191623E-01 2.35610145782E-01 2.36170386339E-01 2.35767387462E-01 - 2.34295632573E-01 2.31648222770E-01 2.27719062863E-01 2.22405498793E-01 - 2.15611566635E-01 2.07251863744E-01 1.97255979703E-01 1.85573519048E-01 - 1.72179569105E-01 1.57080518469E-01 1.40319931113E-01 1.21984272483E-01 - 1.02208025737E-01 8.11778170059E-02 5.91350067407E-02 3.63762319935E-02 - 1.32513475551E-02 -9.84170447029E-03 -3.24654658873E-02 -5.41551633845E-02 - -7.44344794093E-02 -9.28345158352E-02 -1.08915252453E-01 -1.22288376170E-01 - -1.32640092062E-01 -1.39752153292E-01 -1.43519306360E-01 -1.43961231986E-01 - -1.41227384726E-01 -1.35593483350E-01 -1.27449123626E-01 -1.17276752712E-01 - -1.05623193681E-01 -9.30658189100E-02 -8.01762448276E-02 -6.74848738198E-02 - -5.54497771446E-02 -4.44329668637E-02 -3.46863553048E-02 -2.63484336845E-02 - -1.94513690003E-02 -1.39368456686E-02 -9.67791559732E-03 -6.50356256626E-03 - -4.22267297150E-03 -2.64466038866E-03 -1.59493603042E-03 -9.24519719812E-04 - -5.14115261640E-04 -2.73722229879E-04 -1.39238535360E-04 -6.75246404286E-05 - -3.11479668722E-05 -1.36341630545E-05 -5.64909671337E-06 -2.20980093084E-06 - -8.13901733206E-07 -2.81451283064E-07 -9.11084524947E-08 -2.75227091374E-08 - -7.73377661197E-09 -2.01458451859E-09 -4.84762730203E-10 -1.07351251832E-10 - -2.17932731366E-11 -4.03917347902E-12 -6.80595263525E-13 -1.03777634219E-13 - -1.43211784653E-14 -1.79014663537E-15 -1.89101001524E-16 -3.50709927766E-17 - 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 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 - - - 2 Number of nonzero Dij - 1 1 2.30501763003E+01 - 2 2 -4.38106307862E+01 - - - - - -*S 0 2.00 Wavefunction - 4.88586240000E-05 5.00954860000E-05 5.13636590000E-05 5.26639360000E-05 - 5.39971310000E-05 5.53640750000E-05 5.67656230000E-05 5.82026520000E-05 - 5.96760590000E-05 6.11867660000E-05 6.27357170000E-05 6.43238790000E-05 - 6.59522460000E-05 6.76218360000E-05 6.93336910000E-05 7.10888820000E-05 - 7.28885070000E-05 7.47336880000E-05 7.66255810000E-05 7.85653680000E-05 - 8.05542600000E-05 8.25935010000E-05 8.46843670000E-05 8.68281620000E-05 - 8.90262290000E-05 9.12799390000E-05 9.35907030000E-05 9.59599640000E-05 - 9.83892030000E-05 1.00879940000E-04 1.03433730000E-04 1.06052170000E-04 - 1.08736890000E-04 1.11489580000E-04 1.14311950000E-04 1.17205780000E-04 - 1.20172860000E-04 1.23215050000E-04 1.26334260000E-04 1.29532430000E-04 - 1.32811560000E-04 1.36173700000E-04 1.39620960000E-04 1.43155480000E-04 - 1.46779490000E-04 1.50495230000E-04 1.54305040000E-04 1.58211300000E-04 - 1.62216440000E-04 1.66322970000E-04 1.70533460000E-04 1.74850550000E-04 - 1.79276920000E-04 1.83815340000E-04 1.88468660000E-04 1.93239770000E-04 - 1.98131670000E-04 2.03147410000E-04 2.08290120000E-04 2.13563020000E-04 - 2.18969400000E-04 2.24512650000E-04 2.30196230000E-04 2.36023700000E-04 - 2.41998680000E-04 2.48124920000E-04 2.54406260000E-04 2.60846600000E-04 - 2.67449990000E-04 2.74220540000E-04 2.81162500000E-04 2.88280190000E-04 - 2.95578070000E-04 3.03060690000E-04 3.10732750000E-04 3.18599020000E-04 - 3.26664440000E-04 3.34934030000E-04 3.43412980000E-04 3.52106570000E-04 - 3.61020250000E-04 3.70159580000E-04 3.79530280000E-04 3.89138200000E-04 - 3.98989360000E-04 4.09089910000E-04 4.19446150000E-04 4.30064580000E-04 - 4.40951820000E-04 4.52114680000E-04 4.63560140000E-04 4.75295340000E-04 - 4.87327640000E-04 4.99664550000E-04 5.12313780000E-04 5.25283240000E-04 - 5.38581030000E-04 5.52215480000E-04 5.66195100000E-04 5.80528630000E-04 - 5.95225040000E-04 6.10293500000E-04 6.25743450000E-04 6.41584540000E-04 - 6.57826670000E-04 6.74480000000E-04 6.91554940000E-04 7.09062160000E-04 - 7.27012620000E-04 7.45417520000E-04 7.64288390000E-04 7.83637020000E-04 - 8.03475510000E-04 8.23816260000E-04 8.44671990000E-04 8.66055740000E-04 - 8.87980890000E-04 9.10461140000E-04 9.33510550000E-04 9.57143530000E-04 - 9.81374870000E-04 1.00621970000E-03 1.03169360000E-03 1.05781250000E-03 - 1.08459260000E-03 1.11205090000E-03 1.14020440000E-03 1.16907070000E-03 - 1.19866790000E-03 1.22901460000E-03 1.26012960000E-03 1.29203250000E-03 - 1.32474330000E-03 1.35828230000E-03 1.39267070000E-03 1.42792980000E-03 - 1.46408180000E-03 1.50114920000E-03 1.53915540000E-03 1.57812400000E-03 - 1.61807950000E-03 1.65904680000E-03 1.70105170000E-03 1.74412040000E-03 - 1.78827980000E-03 1.83355770000E-03 1.87998240000E-03 1.92758300000E-03 - 1.97638930000E-03 2.02643180000E-03 2.07774190000E-03 2.13035180000E-03 - 2.18429440000E-03 2.23960350000E-03 2.29631390000E-03 2.35446100000E-03 - 2.41408130000E-03 2.47521220000E-03 2.53789210000E-03 2.60216030000E-03 - 2.66805710000E-03 2.73562380000E-03 2.80490290000E-03 2.87593780000E-03 - 2.94877330000E-03 3.02345490000E-03 3.10002980000E-03 3.17854590000E-03 - 3.25905260000E-03 3.34160070000E-03 3.42624190000E-03 3.51302950000E-03 - 3.60201830000E-03 3.69326420000E-03 3.78682470000E-03 3.88275870000E-03 - 3.98112680000E-03 4.08199090000E-03 4.18541490000E-03 4.29146380000E-03 - 4.40020470000E-03 4.51170640000E-03 4.62603930000E-03 4.74327580000E-03 - 4.86349020000E-03 4.98675840000E-03 5.11315880000E-03 5.24277150000E-03 - 5.37567880000E-03 5.51196520000E-03 5.65171720000E-03 5.79502390000E-03 - 5.94197660000E-03 6.09266890000E-03 6.24719710000E-03 6.40566000000E-03 - 6.56815880000E-03 6.73479760000E-03 6.90568340000E-03 7.08092580000E-03 - 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- - - - 0 Version Number - C Element - US Ultrasoft pseudopotential - F Nonlinear Core Correction - SLA PW PBE PBE PBE Exchange-Correlation functional - 4.00000000000 Z valence - -10.71556050100 Total energy - 0.0000000 0.0000000 Suggested cutoff for wfc and rho - 2 Max angular momentum component - 627 Number of points in mesh - 2 4 Number of Wavefunctions, Number of Projectors - Wavefunctions nl l occ - 2S 0 2.00 - 2P 1 2.00 - - - - - - 8.29784472798E-03 8.42325059152E-03 8.55055172199E-03 8.67977676266E-03 - 8.81095478973E-03 8.94411531879E-03 9.07928831153E-03 9.21650418245E-03 - 9.35579380569E-03 9.49718852201E-03 9.64072014581E-03 9.78642097231E-03 - 9.93432378482E-03 1.00844618621E-02 1.02368689858E-02 1.03915794483E-02 - 1.05486280599E-02 1.07080501574E-02 1.08698816114E-02 1.10341588345E-02 - 1.12009187900E-02 1.13701989994E-02 1.15420375516E-02 1.17164731109E-02 - 1.18935449261E-02 1.20732928390E-02 1.22557572938E-02 1.24409793457E-02 - 1.26290006705E-02 1.28198635736E-02 1.30136110002E-02 1.32102865441E-02 - 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1.39514805488E+01 1.21926251196E+01 1.03775681669E+01 8.55227673658E+00 - 6.76717123149E+00 5.07616869003E+00 3.53540933129E+00 2.20171956050E+00 - 1.13025199214E+00 3.75389620500E-01 -3.18961803696E-02 2.62701254491E-03 - -2.05796085494E-04 1.48228007642E-05 -8.99524545517E-07 3.05752517738E-08 - 2.33241532643E-09 -1.63651228101E-09 4.10479029951E-10 7.56578933034E-10 - 3.34120433653E-10 - - - 6 Number of nonzero Dij - 1 1 3.04819256173E-01 - 1 2 -1.86159251284E-01 - 2 2 1.13662727111E-01 - 3 3 9.04309052733E-02 - 3 4 2.32721033135E-03 - 4 4 -1.66727004489E-02 - - - 0 nqf. If not zero, Qij's inside rinner are computed using qfcoef's - 1 1 0 i j (l(j)) - -1.45079016865E-01 Q_int - -1.13820910205E-04 -1.17286818500E-04 -1.20858251310E-04 -1.24538420599E-04 - -1.28330636038E-04 -1.32238307982E-04 -1.36264950523E-04 -1.40414184647E-04 - -1.44689741475E-04 -1.49095465616E-04 -1.53635318608E-04 -1.58313382475E-04 - -1.63133863380E-04 -1.68101095401E-04 -1.73219544412E-04 -1.78493812083E-04 - -1.83928640007E-04 -1.89528913945E-04 -1.95299668202E-04 -2.01246090135E-04 - -2.07373524802E-04 -2.13687479740E-04 -2.20193629901E-04 -2.26897822730E-04 - -2.33806083392E-04 -2.40924620170E-04 -2.48259830014E-04 -2.55818304262E-04 - -2.63606834535E-04 -2.71632418805E-04 -2.79902267657E-04 -2.88423810722E-04 - -2.97204703324E-04 -3.06252833310E-04 -3.15576328100E-04 -3.25183561937E-04 - -3.35083163366E-04 -3.45284022929E-04 -3.55795301099E-04 -3.66626436448E-04 - -3.77787154062E-04 -3.89287474209E-04 -4.01137721268E-04 -4.13348532925E-04 - -4.25930869643E-04 -4.38896024424E-04 -4.52255632853E-04 -4.66021683452E-04 - -4.80206528339E-04 -4.94822894207E-04 -5.09883893635E-04 -5.25403036730E-04 - -5.41394243129E-04 -5.57871854344E-04 -5.74850646490E-04 -5.92345843384E-04 - -6.10373130038E-04 -6.28948666554E-04 -6.48089102430E-04 -6.67811591296E-04 - -6.88133806088E-04 -7.09073954665E-04 -7.30650795904E-04 -7.52883656256E-04 - -7.75792446808E-04 -7.99397680841E-04 -8.23720491907E-04 -8.48782652448E-04 - -8.74606592959E-04 -9.01215421718E-04 -9.28632945094E-04 -9.56883688464E-04 - -9.85992917730E-04 -1.01598666148E-03 -1.04689173380E-03 -1.07873575773E-03 - -1.11154718945E-03 -1.14535534316E-03 -1.18019041662E-03 -1.21608351756E-03 - -1.25306669075E-03 -1.29117294589E-03 -1.33043628635E-03 -1.37089173870E-03 - -1.41257538308E-03 -1.45552438448E-03 -1.49977702495E-03 -1.54537273666E-03 - -1.59235213596E-03 -1.64075705840E-03 -1.69063059480E-03 -1.74201712826E-03 - -1.79496237229E-03 -1.84951341003E-03 -1.90571873452E-03 -1.96362829018E-03 - -2.02329351543E-03 -2.08476738650E-03 -2.14810446247E-03 -2.21336093159E-03 - -2.28059465890E-03 -2.34986523515E-03 -2.42123402704E-03 -2.49476422898E-03 - -2.57052091609E-03 -2.64857109885E-03 -2.72898377907E-03 -2.81183000752E-03 - -2.89718294302E-03 -2.98511791322E-03 -3.07571247693E-03 -3.16904648815E-03 - -3.26520216187E-03 -3.36426414148E-03 -3.46631956810E-03 -3.57145815160E-03 - -3.67977224359E-03 -3.79135691222E-03 -3.90631001891E-03 -4.02473229711E-03 - -4.14672743299E-03 -4.27240214819E-03 -4.40186628464E-03 -4.53523289152E-03 - -4.67261831428E-03 -4.81414228593E-03 -4.95992802048E-03 -5.11010230859E-03 - -5.26479561558E-03 -5.42414218164E-03 -5.58828012443E-03 -5.75735154397E-03 - -5.93150262995E-03 -6.11088377138E-03 -6.29564966874E-03 -6.48595944837E-03 - -6.68197677953E-03 -6.88386999369E-03 -7.09181220636E-03 -7.30598144139E-03 - -7.52656075762E-03 -7.75373837801E-03 -7.98770782117E-03 -8.22866803528E-03 - -8.47682353434E-03 -8.73238453674E-03 -8.99556710612E-03 -9.26659329446E-03 - -9.54569128726E-03 -9.83309555086E-03 -1.01290469817E-02 -1.04337930576E-02 - -1.07475879906E-02 -1.10706928816E-02 -1.14033758766E-02 -1.17459123242E-02 - -1.20985849341E-02 -1.24616839372E-02 -1.28355072456E-02 -1.32203606139E-02 - -1.36165578004E-02 -1.40244207287E-02 -1.44442796483E-02 -1.48764732951E-02 - -1.53213490509E-02 -1.57792631010E-02 -1.62505805905E-02 -1.67356757780E-02 - -1.72349321861E-02 -1.77487427491E-02 -1.82775099563E-02 -1.88216459903E-02 - -1.93815728605E-02 -1.99577225300E-02 -2.05505370356E-02 -2.11604685994E-02 - -2.17879797324E-02 -2.24335433271E-02 -2.30976427400E-02 -2.37807718610E-02 - -2.44834351695E-02 -2.52061477757E-02 -2.59494354452E-02 -2.67138346055E-02 - -2.74998923326E-02 -2.83081663166E-02 -2.91392248027E-02 -2.99936465070E-02 - -3.08720205048E-02 -3.17749460875E-02 -3.27030325875E-02 -3.36568991670E-02 - -3.46371745687E-02 -3.56444968241E-02 -3.66795129177E-02 -3.77428784024E-02 - -3.88352569628E-02 -3.99573199226E-02 -4.11097456917E-02 -4.22932191486E-02 - -4.35084309537E-02 -4.47560767879E-02 -4.60368565126E-02 -4.73514732434E-02 - -4.87006323344E-02 -5.00850402648E-02 -5.15054034221E-02 -5.29624267758E-02 - -5.44568124336E-02 -5.59892580730E-02 -5.75604552411E-02 -5.91710875133E-02 - -6.08218285042E-02 -6.25133397205E-02 -6.42462682474E-02 -6.60212442594E-02 - -6.78388783457E-02 -6.96997586398E-02 -7.16044477439E-02 -7.35534794374E-02 - -7.55473551585E-02 -7.75865402488E-02 -7.96714599504E-02 -8.18024951431E-02 - -8.39799778134E-02 -8.62041862424E-02 -8.84753399039E-02 -9.07935940613E-02 - -9.31590340558E-02 -9.55716692743E-02 -9.80314267914E-02 -1.00538144677E-01 - -1.03091564963E-01 -1.05691326269E-01 -1.08336956074E-01 -1.11027862645E-01 - -1.13763326618E-01 -1.16542492231E-01 -1.19364358227E-01 -1.22227768425E-01 - -1.25131401977E-01 -1.28073763335E-01 -1.31053171941E-01 -1.34067751674E-01 - -1.37115420083E-01 -1.40193877453E-01 -1.43300595736E-01 -1.46432807425E-01 - -1.49587494404E-01 -1.52761376869E-01 -1.55950902392E-01 -1.59152235212E-01 - -1.62361245862E-01 -1.65573501253E-01 -1.68784255310E-01 -1.71988440338E-01 - -1.75180659236E-01 -1.78355178729E-01 -1.81505923815E-01 -1.84626473582E-01 - -1.87710058636E-01 -1.90749560327E-01 -1.93737512023E-01 -1.96666102658E-01 - -1.99527182821E-01 -2.02312273629E-01 -2.05012578674E-01 -2.07618999288E-01 - -2.10122153430E-01 -2.12512398443E-01 -2.14779857958E-01 -2.16914453198E-01 - -2.18905938918E-01 -2.20743944204E-01 -2.22418018303E-01 -2.23917681650E-01 - -2.25232482188E-01 -2.26352057034E-01 -2.27266199471E-01 -2.27964931193E-01 - -2.28438579616E-01 -2.28677860008E-01 -2.28673962050E-01 -2.28418640354E-01 - -2.27904308323E-01 -2.27124134610E-01 -2.26072141287E-01 -2.24743302695E-01 - -2.23133643781E-01 -2.21240336598E-01 -2.19061793464E-01 -2.16597755172E-01 - -2.13849372471E-01 -2.10819278950E-01 -2.07511653352E-01 -2.03932269292E-01 - -2.00088530292E-01 -1.95989488109E-01 -1.91645842341E-01 -1.87069919453E-01 - -1.82275629531E-01 -1.77278399326E-01 -1.72095080477E-01 -1.66743832233E-01 - -1.61243978439E-01 -1.55615839177E-01 -1.49880538072E-01 -1.44059787036E-01 - -1.38175650986E-01 -1.32250295978E-01 -1.26305725059E-01 -1.20363507091E-01 - -1.14444504702E-01 -1.08568608432E-01 -1.02754484966E-01 -9.70193480995E-02 - -9.13787616864E-02 -8.58464842867E-02 -8.04343654593E-02 -7.51523036583E-02 - -7.00082754059E-02 -6.50084448139E-02 -6.01573615754E-02 -5.54582542026E-02 - -5.09134235251E-02 -4.65247392572E-02 -4.22942397466E-02 -3.82248318255E-02 - -3.43210839447E-02 -3.05901014704E-02 -2.70424681213E-02 -2.36932320043E-02 - -2.05629085628E-02 -1.76784660362E-02 -1.50387689185E-02 -1.26414848061E-02 - -1.04830514014E-02 -8.55863912918E-03 -6.86210865285E-03 -5.38596275621E-03 - -4.12129222638E-03 -3.05771558890E-03 -2.18331280479E-03 -1.48455334980E-03 - -9.46219459486E-04 -5.51325745309E-04 -2.81036871279E-04 -1.14585533877E-04 - -2.91936146427E-05 -8.07107713996E-11 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 2.22044604925E-16 -1.11022302463E-16 -1.11022302463E-16 - 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 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 - 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 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 - 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 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 - 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 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 - 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 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 - 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 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 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 1 2 0 i j (l(j)) - 9.10170147501E-02 Q_int - 7.22168155304E-05 7.44158536493E-05 7.66818444323E-05 7.90168257773E-05 - 8.14228975766E-05 8.39022236006E-05 8.64570334386E-05 8.90896244982E-05 - 9.18023640664E-05 9.45976914312E-05 9.74781200698E-05 1.00446239901E-04 - 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-Generated using Vanderbilt code, version 7 3 4 -Author: Bernd Meyer Generation date: 11 2 2003 -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 1.10000000000 -1.00978244769 -2P 2 1 2.00 10.00000000000 1.10000000000 -0.38870429969 - - - - - 0 Version Number - C Element - US Ultrasoft pseudopotential - F Nonlinear Core Correction - SLA PW PBE PBE PBE Exchange-Correlation functional - 4.00000000000 Z valence - -10.72515811861 Total energy - 25.000000 100.0000000 Suggested cutoff for wfc and rho - 1 Max angular momentum component - 721 Number of points in mesh - 2 4 Number of Wavefunctions, Number of Projectors - Wavefunctions nl l occ - 2S 0 2.00 - 2P 1 2.00 - - - - - - 0.00000000000E+00 7.06180151333E-06 1.42443146680E-05 2.15496028610E-05 - 2.89797647603E-05 3.65369349077E-05 4.42232843318E-05 5.20410211722E-05 - 5.99923913133E-05 6.80796790299E-05 7.63052076433E-05 8.46713401887E-05 - 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-6.79510830084E-05 -7.07453757973E-05 -7.36452121854E-05 -7.66542884757E-05 - -7.97766519306E-05 -8.30162151347E-05 -8.63773482448E-05 -8.98642836754E-05 - -9.34815695542E-05 -9.72339123668E-05 -1.01126051383E-04 -1.05163049990E-04 - -1.09350095765E-04 -1.13692461067E-04 -1.18195786202E-04 -1.22865734041E-04 - -1.27708237380E-04 -1.32729523724E-04 -1.37935883858E-04 -1.43333887282E-04 - -1.48930365910E-04 -1.54732416960E-04 -1.60747226447E-04 -1.66982461766E-04 - -1.73445842257E-04 -1.80145531261E-04 -1.87089826515E-04 -1.94287413974E-04 - -2.01747269752E-04 -2.09478685248E-04 -2.17491165643E-04 -2.25794734171E-04 - -2.34399653698E-04 -2.43316495868E-04 -2.52556319560E-04 -2.62130519525E-04 - -2.72050826256E-04 -2.82329460394E-04 -2.92979019820E-04 -3.04012609779E-04 - -3.15443639355E-04 -3.27286187178E-04 -3.39554596506E-04 -3.52263984641E-04 - -3.65429614835E-04 -3.79067724369E-04 -3.93194722081E-04 -4.07827809719E-04 - -4.22984754931E-04 -4.38683812671E-04 -4.54944091309E-04 -4.71785107859E-04 - 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-3.08101587926E-03 -3.18971778087E-03 -3.30218024864E-03 -3.41853098111E-03 - -3.53890189548E-03 -3.66342913464E-03 -3.79225354163E-03 -3.92552038899E-03 - -4.06337978336E-03 -4.20598674691E-03 -4.35350130564E-03 -4.50608876463E-03 - -4.66391971567E-03 -4.82717039494E-03 -4.99602251750E-03 -5.17066396245E-03 - -5.35128830628E-03 -5.53809562114E-03 -5.73129216622E-03 -5.93109084289E-03 - -6.13771144574E-03 -6.35138033649E-03 -6.57233152652E-03 -6.80080597160E-03 - -7.03705232757E-03 -7.28132707213E-03 -7.53389446737E-03 -7.79502703500E-03 - -8.06500584132E-03 -8.34412018847E-03 -8.63266856822E-03 -8.93095830058E-03 - -9.23930605515E-03 -9.55803800256E-03 -9.88748996341E-03 -1.02280078832E-02 - -1.05799475866E-02 -1.09436757178E-02 -1.13195690871E-02 -1.17080158927E-02 - -1.21094148770E-02 -1.25241765958E-02 -1.29527227192E-02 -1.33954869909E-02 - -1.38529149281E-02 -1.43254643156E-02 -1.48136051010E-02 -1.53178201409E-02 - -1.58386045936E-02 -1.63764669466E-02 -1.69319283441E-02 -1.75055234669E-02 - -1.80978000016E-02 -1.87093193754E-02 -1.93406562979E-02 -1.99923991549E-02 - -2.06651499719E-02 -2.13595243888E-02 -2.20761516556E-02 -2.28156745977E-02 - -2.35787495155E-02 -2.43660462082E-02 -2.51782473635E-02 -2.60160490171E-02 - -2.68801595732E-02 -2.77713000321E-02 -2.86902033238E-02 -2.96376139125E-02 - -3.06142872666E-02 -3.16209892781E-02 -3.26584955959E-02 -3.37275907137E-02 - -3.48290673253E-02 -3.59637251158E-02 -3.71323695985E-02 -3.83358114256E-02 - -3.95748642064E-02 -4.08503436591E-02 -4.21630657308E-02 -4.35138447068E-02 - -4.49034912563E-02 -4.63328102724E-02 -4.78025986114E-02 -4.93136420464E-02 - -5.08667129783E-02 -5.24625668172E-02 -5.41019391287E-02 -5.57855415519E-02 - -5.75140580626E-02 -5.92881407348E-02 -6.11084049702E-02 -6.29754247582E-02 - -6.48897269574E-02 -6.68517859533E-02 -6.88620171857E-02 -7.09207703105E-02 - -7.30283225724E-02 -7.51848706053E-02 -7.73905223677E-02 -7.96452885665E-02 - -8.19490729592E-02 -8.43016622892E-02 -8.67027160099E-02 -8.91517541385E-02 - -9.16481457973E-02 -9.41910957878E-02 -9.67796309287E-02 -9.94125857519E-02 - -1.02088586462E-01 -1.04806034976E-01 -1.07563091247E-01 -1.10357655308E-01 - -1.13187347117E-01 -1.16049486922E-01 -1.18941073325E-01 -1.21858760389E-01 - -1.24798834310E-01 -1.27757188036E-01 -1.30729295339E-01 -1.33710183366E-01 - -1.36694403944E-01 -1.39676004077E-01 -1.42648494787E-01 -1.45604819138E-01 - -1.48537318810E-01 -1.51437699844E-01 -1.54296997374E-01 -1.57105538954E-01 - -1.59852907688E-01 -1.62527904076E-01 -1.65118507456E-01 -1.67611837037E-01 - -1.69994112573E-01 -1.72250615161E-01 -1.74365647920E-01 -1.76322497873E-01 - -1.78103397873E-01 -1.79689490640E-01 -1.81060793746E-01 -1.82196167601E-01 - -1.83073285595E-01 -1.83668607890E-01 -1.83957359914E-01 -1.83913514321E-01 - -1.83509780985E-01 -1.82717601254E-01 -1.81507152526E-01 -1.79847359340E-01 - -1.77705917470E-01 -1.75049327150E-01 -1.71842941238E-01 -1.68051027822E-01 - -1.63636848721E-01 -1.58562758101E-01 -1.52790319706E-01 -1.46280449004E-01 - -1.38993578733E-01 -1.30889853019E-01 -1.21929351388E-01 -1.12072345756E-01 - -1.01279592755E-01 -8.95126654708E-02 -7.67343256159E-02 -6.29089411661E-02 - -4.80029512009E-02 -3.19853808328E-02 -1.48284100039E-02 3.49200233545E-03 - 2.29954355371E-02 4.36962641749E-02 6.56028533924E-02 8.87166909297E-02 - 1.13031456261E-01 1.38532027040E-01 1.65193424849E-01 1.92979702579E-01 - 2.21842779031E-01 2.51721225752E-01 2.82539015712E-01 3.14204243067E-01 - 3.46607829627E-01 3.79622231612E-01 4.13100170252E-01 4.46873406754E-01 - 4.80751592913E-01 5.14521228040E-01 5.47944762266E-01 5.80759888665E-01 - 6.12679075157E-01 6.43389391602E-01 6.72552694358E-01 6.99806239687E-01 - 7.24763798128E-01 7.47017356232E-01 7.66139490667E-01 7.81686509105E-01 - 7.93202454546E-01 8.00224071754E-01 8.02286834265E-01 7.98932127514E-01 - 7.89715675591E-01 7.74217287861E-01 7.52051983318E-01 7.22882525534E-01 - 6.86433367734E-01 6.42505963702E-01 5.90995344174E-01 5.31907792428E-01 - 4.65379366211E-01 3.91694915169E-01 3.11307125625E-01 2.24854986201E-01 - 1.33180913628E-01 3.73456034975E-02 -6.13605233385E-02 -1.61410608320E-01 - -2.61040927092E-01 -3.58258502086E-01 -4.50858719034E-01 -5.36455079540E-01 - -6.12523344304E-01 -6.76462360278E-01 -7.25673790737E-01 -7.57662720911E-01 - -7.70160655202E-01 -7.61271662436E-01 -7.29641308727E-01 -6.74646430189E-01 - -5.96601653026E-01 -4.96975759364E-01 -3.78607415855E-01 -2.45905360449E-01 - -1.05012814809E-01 3.60902990527E-02 1.67580684109E-01 2.77921216311E-01 - 3.54174535488E-01 3.82554436366E-01 3.49271950358E-01 2.41730848085E-01 - 5.01162160420E-02 -2.30605677483E-01 -5.98305401225E-01 -1.04103586162E+00 - -1.53434355770E+00 -2.03898229493E+00 -2.49976372726E+00 -2.84671673271E+00 - -3.00036118149E+00 -2.88381537214E+00 -2.44521121055E+00 -1.69775121893E+00 - -7.80420357066E-01 -9.41253111710E-02 8.27019583695E-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 0.00000000000E+00 0.00000000000E+00 - - - 6 Number of nonzero Dij - 1 1 -1.44171806816E+00 - 1 2 6.75909299288E+00 - 2 2 -7.47256743800E+00 - 3 3 3.37063862240E+01 - 3 4 -2.71058442752E+01 - 4 4 2.15532698148E+01 - - - 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's - - 1 8.00000000000E-01 - 2 8.00000000000E-01 - 3 8.00000000000E-01 - - 1 1 0 i j (l(j)) - -6.12013833402E-01 Q_int - 0.00000000000E+00 -8.77389752088E-10 -3.56980638469E-09 -8.17033916555E-09 - -1.47758085139E-08 -2.34869035618E-08 -3.44083246107E-08 -4.76489306545E-08 - -6.33218921474E-08 -8.15448491984E-08 -1.02440075384E-07 -1.26134647373E-07 - -1.52760620573E-07 -1.82455210998E-07 -2.15360983587E-07 -2.51626047186E-07 - -2.91404256444E-07 -3.34855420843E-07 -3.82145521128E-07 -4.33446933384E-07 - -4.88938661040E-07 -5.48806575058E-07 -6.13243662615E-07 -6.82450284552E-07 - -7.56634441910E-07 -8.36012051870E-07 -9.20807233412E-07 -1.01125260305E-06 - -1.10758958097E-06 -1.21006870799E-06 -1.31894997358E-06 -1.43450315557E-06 - -1.55700817166E-06 -1.68675544339E-06 -1.82404627286E-06 -1.96919323270E-06 - -2.12252056973E-06 -2.28436462281E-06 -2.45507425535E-06 -2.63501130297E-06 - -2.82455103693E-06 -3.02408264375E-06 -3.23400972168E-06 -3.45475079457E-06 - 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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 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 - diff --git a/pseudo/C.pz-rrkjus.UPF b/pseudo/C.pz-rrkjus.UPF deleted file mode 100644 index 8fb7e10a6..000000000 --- a/pseudo/C.pz-rrkjus.UPF +++ /dev/null @@ -1,6737 +0,0 @@ - -Generated using Andrea Dal Corso code (rrkj3) -Author: Andrea Dal Corso Generation date: unknown -Info: C LDA 2s2 2p2 RRKJ3 US - 0 The Pseudo was generated with a Non-Relativistic Calculation - 1.30000000000E+00 Local Potential cutoff radius -nl pn l occ Rcut Rcut US E pseu -2S 1 0 2.00 1.30000000000 1.60000000000 0.00000000000 -2S 1 0 0.00 1.30000000000 1.60000000000 0.00000000000 -2P 2 1 2.00 1.30000000000 1.60000000000 0.00000000000 -2P 2 1 0.00 1.30000000000 1.60000000000 0.00000000000 -3D 3 2 -2.00 1.30000000000 1.30000000000 0.00000000000 - - - - - 0 Version Number - C Element - US Ultrasoft pseudopotential - F Nonlinear Core Correction - SLA PZ NOGX NOGC PZ Exchange-Correlation functional - 4.00000000000 Z valence - -10.68218164300 Total energy - 0.0000000 0.0000000 Suggested cutoff for wfc and rho - 2 Max angular momentum component - 1425 Number of points in mesh - 2 4 Number of Wavefunctions, Number of Projectors - Wavefunctions nl l occ - 2S 0 2.00 - 2P 1 2.00 - - - - - - 1.12299116651E-03 1.13201112758E-03 1.14110353775E-03 1.15026897894E-03 - 1.15950803773E-03 1.16882130543E-03 1.17820937810E-03 1.18767285656E-03 - 1.19721234650E-03 1.20682845843E-03 1.21652180780E-03 1.22629301498E-03 - 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2.07054887346E+02 2.02219210350E+02 1.97136641239E+02 1.91805694345E+02 - 1.86225338042E+02 1.80395028452E+02 1.74314742190E+02 1.67985009219E+02 - 1.61406949103E+02 1.54582304129E+02 1.47513475850E+02 1.40203560333E+02 - 1.32656383446E+02 1.24876538244E+02 1.16869418758E+02 1.08641256665E+02 - 1.00199155583E+02 9.15511253290E+01 8.27061148239E+01 7.36740442233E+01 - 6.44658346408E+01 5.50934377662E+01 4.55698604740E+01 3.59091903859E+01 - 2.61266156027E+01 1.62384425873E+01 6.26210990672E+00 -3.78380170436E+00 - -1.38795652463E+01 -2.40043074786E+01 -3.41360145380E+01 -4.42515453482E+01 - -5.43266508439E+01 -6.43360013558E+01 -7.42532214258E+01 -8.40509357225E+01 - -9.37008223263E+01 -1.03173678119E+02 -1.12439494682E+02 -1.21467547299E+02 - -1.30226494656E+02 -1.38684495160E+02 -1.46809334525E+02 -1.54568571220E+02 - -1.61929695702E+02 -1.68860307507E+02 -1.75328308167E+02 -1.81302112995E+02 - -1.86750879116E+02 -1.91644753248E+02 -1.95955135842E+02 -1.99654964171E+02 - -2.02719011955E+02 -2.05124204937E+02 -2.06849952682E+02 -2.07878491810E+02 - -2.08195241148E+02 -2.07789163932E+02 -2.06653133619E+02 -2.04784299109E+02 - -2.02184442929E+02 -1.98860324556E+02 -1.94824002435E+02 -1.90093122040E+02 - -1.84691160043E+02 -1.78647608732E+02 -1.71998085733E+02 -1.64784347580E+02 - -1.57054186864E+02 -1.48861184429E+02 -1.40264288334E+02 -1.31327182421E+02 - -1.22117406459E+02 -1.12705179485E+02 -1.03161873782E+02 -9.35580789810E+01 - -8.39611848447E+01 -7.44324046221E+01 -6.50231454312E+01 -5.57706232039E+01 - -4.66926011334E+01 -3.77811173677E+01 -2.89950472145E+01 -2.02787905470E+01 - -1.16549556347E+01 -3.17180184758E+00 5.11962266303E+00 1.31654408409E+01 - 2.09089137806E+01 2.82904159893E+01 3.52474185457E+01 4.17144827320E+01 - 4.76232630926E+01 5.29025228497E+01 5.74781612207E+01 6.12732542452E+01 - 6.42081101533E+01 6.62003403073E+01 6.71649468513E+01 6.70144287739E+01 - 6.56589061929E+01 6.30062657556E+01 5.89623300781E+01 5.34310188211E+01 - 4.63148436681E+01 3.75123986787E+01 2.69455124509E+01 1.42965714317E+01 - 1.58093297783E+00 -1.57801632286E-01 1.57510497812E-02 -1.57219541372E-03 - 1.56926652830E-04 -1.56548699445E-05 1.56411732410E-06 -1.53111597938E-07 - 1.56952309239E-08 -5.02967136298E-09 6.57891401367E-10 - - - 6 Number of nonzero Dij - 1 1 5.36819853577E-01 - 1 2 -3.94160402748E-01 - 2 2 2.91320688005E-01 - 3 3 3.81189126895E-01 - 3 4 3.36875808536E-01 - 4 4 2.97359374367E-01 - - - 0 nqf. If not zero, Qij's inside rinner are computed using qfcoef's - 1 1 0 i j (l(j)) - -1.45393703561E-01 Q_int - -2.03195665890E-06 -2.06472936851E-06 -2.09803065623E-06 -2.13186904725E-06 - -2.16625320426E-06 -2.20119192966E-06 -2.23669416781E-06 -2.27276900732E-06 - -2.30942568342E-06 -2.34667358026E-06 -2.38452223335E-06 -2.42298133197E-06 - -2.46206072172E-06 -2.50177040694E-06 -2.54212055336E-06 -2.58312149065E-06 - -2.62478371508E-06 -2.66711789221E-06 -2.71013485962E-06 -2.75384562967E-06 - -2.79826139235E-06 -2.84339351811E-06 -2.88925356079E-06 -2.93585326057E-06 - -2.98320454698E-06 -3.03131954195E-06 -3.08021056293E-06 -3.12989012600E-06 - -3.18037094913E-06 -3.23166595540E-06 -3.28378827631E-06 -3.33675125514E-06 - -3.39056845040E-06 -3.44525363924E-06 -3.50082082103E-06 -3.55728422093E-06 - -3.61465829352E-06 -3.67295772648E-06 -3.73219744442E-06 -3.79239261262E-06 - -3.85355864096E-06 -3.91571118786E-06 -3.97886616427E-06 -4.04303973774E-06 - -4.10824833661E-06 -4.17450865414E-06 -4.24183765284E-06 -4.31025256879E-06 - -4.37977091604E-06 -4.45041049112E-06 -4.52218937758E-06 -4.59512595062E-06 - -4.66923888181E-06 -4.74454714382E-06 -4.82107001534E-06 -4.89882708599E-06 - -4.97783826130E-06 -5.05812376786E-06 -5.13970415847E-06 -5.22260031738E-06 - -5.30683346571E-06 -5.39242516677E-06 -5.47939733168E-06 -5.56777222494E-06 - -5.65757247011E-06 -5.74882105562E-06 -5.84154134066E-06 -5.93575706117E-06 - -6.03149233586E-06 -6.12877167245E-06 -6.22761997390E-06 -6.32806254482E-06 - -6.43012509789E-06 -6.53383376051E-06 -6.63921508144E-06 -6.74629603760E-06 - -6.85510404101E-06 -6.96566694576E-06 -7.07801305518E-06 -7.19217112903E-06 - -7.30817039094E-06 -7.42604053582E-06 -7.54581173749E-06 -7.66751465639E-06 - -7.79118044747E-06 -7.91684076809E-06 -8.04452778619E-06 -8.17427418850E-06 - -8.30611318888E-06 -8.44007853687E-06 -8.57620452628E-06 -8.71452600401E-06 - -8.85507837893E-06 -8.99789763098E-06 -9.14302032034E-06 -9.29048359683E-06 - -9.44032520937E-06 -9.59258351568E-06 -9.74729749209E-06 -9.90450674349E-06 - -1.00642515135E-05 -1.02265726948E-05 -1.03915118394E-05 -1.05591111696E-05 - -1.07294135886E-05 -1.09024626914E-05 -1.10783027761E-05 -1.12569788551E-05 - -1.14385366671E-05 -1.16230226879E-05 -1.18104841431E-05 -1.20009690200E-05 - -1.21945260795E-05 -1.23912048690E-05 -1.25910557351E-05 -1.27941298360E-05 - -1.30004791552E-05 -1.32101565144E-05 -1.34232155871E-05 -1.36397109124E-05 - -1.38596979091E-05 -1.40832328894E-05 -1.43103730740E-05 -1.45411766060E-05 - -1.47757025663E-05 -1.50140109887E-05 -1.52561628748E-05 -1.55022202104E-05 - -1.57522459805E-05 -1.60063041859E-05 -1.62644598596E-05 -1.65267790834E-05 - -1.67933290045E-05 -1.70641778531E-05 -1.73393949596E-05 -1.76190507725E-05 - -1.79032168764E-05 -1.81919660101E-05 -1.84853720855E-05 -1.87835102064E-05 - -1.90864566876E-05 -1.93942890748E-05 -1.97070861638E-05 -2.00249280213E-05 - -2.03478960052E-05 -2.06760727850E-05 -2.10095423637E-05 -2.13483900986E-05 - -2.16927027234E-05 -2.20425683708E-05 -2.23980765942E-05 -2.27593183913E-05 - -2.31263862272E-05 -2.34993740579E-05 -2.38783773546E-05 -2.42634931278E-05 - -2.46548199523E-05 -2.50524579927E-05 -2.54565090284E-05 -2.58670764802E-05 - -2.62842654363E-05 -2.67081826798E-05 -2.71389367151E-05 -2.75766377967E-05 - -2.80213979567E-05 -2.84733310335E-05 -2.89325527014E-05 -2.93991804995E-05 - -2.98733338624E-05 -3.03551341504E-05 -3.08447046806E-05 -3.13421707584E-05 - -3.18476597099E-05 -3.23613009138E-05 -3.28832258351E-05 -3.34135680585E-05 - -3.39524633225E-05 -3.45000495543E-05 -3.50564669047E-05 -3.56218577846E-05 - -3.61963669007E-05 -3.67801412929E-05 -3.73733303719E-05 -3.79760859574E-05 - -3.85885623168E-05 -3.92109162048E-05 -3.98433069033E-05 -4.04858962622E-05 - -4.11388487411E-05 -4.18023314509E-05 -4.24765141967E-05 -4.31615695213E-05 - -4.38576727493E-05 -4.45650020318E-05 -4.52837383921E-05 -4.60140657718E-05 - -4.67561710782E-05 -4.75102442316E-05 -4.82764782142E-05 -4.90550691194E-05 - -4.98462162018E-05 -5.06501219281E-05 -5.14669920292E-05 -5.22970355524E-05 - -5.31404649149E-05 -5.39974959586E-05 -5.48683480045E-05 -5.57532439091E-05 - -5.66524101218E-05 -5.75660767420E-05 -5.84944775785E-05 -5.94378502088E-05 - -6.03964360405E-05 -6.13704803722E-05 -6.23602324567E-05 -6.33659455645E-05 - -6.43878770488E-05 -6.54262884107E-05 -6.64814453667E-05 -6.75536179161E-05 - -6.86430804102E-05 -6.97501116224E-05 -7.08749948194E-05 -7.20180178336E-05 - -7.31794731364E-05 -7.43596579135E-05 -7.55588741402E-05 -7.67774286588E-05 - -7.80156332571E-05 -7.92738047479E-05 -8.05522650500E-05 -8.18513412704E-05 - -8.31713657876E-05 -8.45126763371E-05 -8.58756160971E-05 -8.72605337763E-05 - -8.86677837032E-05 -9.00977259162E-05 -9.15507262557E-05 -9.30271564577E-05 - -9.45273942485E-05 -9.60518234412E-05 -9.76008340337E-05 -9.91748223082E-05 - -1.00774190933E-04 -1.02399349063E-04 -1.04050712449E-04 -1.05728703538E-04 - -1.07433751584E-04 -1.09166292759E-04 -1.10926770260E-04 -1.12715634429E-04 - -1.14533342859E-04 -1.16380360518E-04 -1.18257159865E-04 -1.20164220969E-04 - -1.22102031636E-04 -1.24071087528E-04 -1.26071892293E-04 -1.28104957694E-04 - -1.30170803734E-04 -1.32269958798E-04 -1.34402959778E-04 -1.36570352218E-04 - -1.38772690447E-04 -1.41010537724E-04 -1.43284466380E-04 -1.45595057966E-04 - -1.47942903398E-04 -1.50328603110E-04 -1.52752767207E-04 -1.55216015619E-04 - -1.57718978262E-04 -1.60262295195E-04 -1.62846616784E-04 -1.65472603871E-04 - -1.68140927937E-04 -1.70852271279E-04 -1.73607327179E-04 -1.76406800081E-04 - -1.79251405776E-04 -1.82141871577E-04 -1.85078936507E-04 -1.88063351491E-04 - -1.91095879542E-04 -1.94177295955E-04 -1.97308388512E-04 -2.00489957672E-04 - -2.03722816783E-04 -2.07007792285E-04 -2.10345723922E-04 -2.13737464954E-04 - -2.17183882377E-04 -2.20685857140E-04 -2.24244284373E-04 -2.27860073610E-04 - -2.31534149025E-04 -2.35267449667E-04 -2.39060929693E-04 -2.42915558617E-04 - -2.46832321554E-04 -2.50812219470E-04 -2.54856269438E-04 -2.58965504895E-04 - -2.63140975906E-04 -2.67383749429E-04 -2.71694909588E-04 -2.76075557948E-04 - -2.80526813793E-04 -2.85049814415E-04 -2.89645715395E-04 -2.94315690906E-04 - -2.99060934003E-04 -3.03882656930E-04 -3.08782091428E-04 -3.13760489046E-04 - -3.18819121456E-04 -3.23959280784E-04 -3.29182279929E-04 -3.34489452901E-04 - -3.39882155157E-04 -3.45361763946E-04 -3.50929678658E-04 -3.56587321179E-04 - -3.62336136249E-04 -3.68177591834E-04 -3.74113179489E-04 -3.80144414745E-04 - -3.86272837486E-04 -3.92500012345E-04 -3.98827529093E-04 -4.05257003048E-04 - -4.11790075481E-04 -4.18428414030E-04 -4.25173713125E-04 -4.32027694415E-04 - -4.38992107203E-04 -4.46068728890E-04 -4.53259365422E-04 -4.60565851749E-04 - -4.67990052286E-04 -4.75533861387E-04 -4.83199203822E-04 -4.90988035262E-04 - -4.98902342775E-04 -5.06944145326E-04 -5.15115494289E-04 -5.23418473959E-04 - -5.31855202086E-04 -5.40427830402E-04 -5.49138545166E-04 -5.57989567717E-04 - -5.66983155030E-04 -5.76121600288E-04 -5.85407233459E-04 -5.94842421881E-04 - -6.04429570860E-04 -6.14171124272E-04 -6.24069565183E-04 -6.34127416470E-04 - 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1.98339664028E-48 8.01971631351E-49 3.21902315754E-49 1.28256464475E-49 - 5.07222715891E-50 1.99093181947E-50 7.75579150965E-51 2.99834417905E-51 - 1.15025948598E-51 4.37867077665E-52 1.65384126569E-52 6.19759414370E-53 - 2.30410737829E-53 - diff --git a/pseudo/C.pz-vbc.UPF b/pseudo/C.pz-vbc.UPF deleted file mode 100644 index 4e3320d9d..000000000 --- a/pseudo/C.pz-vbc.UPF +++ /dev/null @@ -1,525 +0,0 @@ - -Generated using ld1 code -Author: P. Giannozzi Generation date: 1990 -Info: C LDA 2s2 2p2 VonBarth-Car, l=1 local - 0 The Pseudo was generated with a Non-Relativistic Calculation - 0.00000000000E+00 Local Potential cutoff radius -nl pn l occ Rcut Rcut US E pseu -2S 0 0 2.00 0.00000000000 0.00000000000 0.00000000000 -2P 0 1 2.00 0.00000000000 0.00000000000 0.00000000000 - - - - - 0 Version Number - C Element - NC Norm - Conserving pseudopotential - F Nonlinear Core Correction - SLA PZ NOGX NOGC PZ Exchange-Correlation functional - 4.00000000000 Z valence - 0.00000000000 Total energy - 0.0000000 0.0000000 Suggested cutoff for wfc and rho - 0 Max angular momentum component - 269 Number of points in mesh - 2 1 Number of Wavefunctions, Number of Projectors - Wavefunctions nl l occ - 2S 0 2.00 - 2P 1 2.00 - - - - - - 5.61495583257E-04 5.87340023303E-04 6.14374027614E-04 6.42652349289E-04 - 6.72232261592E-04 7.03173673954E-04 7.35539253311E-04 7.69394551019E-04 - 8.04808135628E-04 8.41851731748E-04 8.80600365321E-04 9.21132515572E-04 - 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3.99186794490E-01 4.17543654874E-01 4.36742981469E-01 4.56823200530E-01 - 4.77824437834E-01 4.99788612210E-01 5.22759511567E-01 5.46782855048E-01 - 5.71906344793E-01 5.98179810565E-01 6.25655197729E-01 6.54386777629E-01 - 6.84431054295E-01 7.15847078689E-01 7.48696311060E-01 7.83042741609E-01 - 8.18953122070E-01 8.56496781721E-01 8.95746066180E-01 9.36775970383E-01 - 9.79664569977E-01 1.02449277469E+00 1.07134457739E+00 1.12030703095E+00 - 1.17147003668E+00 1.22492668215E+00 1.28077288844E+00 1.33910733649E+00 - 1.40003150700E+00 1.46364938723E+00 1.53006700548E+00 1.59939240875E+00 - 1.67173497490E+00 1.74720489842E+00 1.82591247195E+00 1.90796715133E+00 - 1.99347642841E+00 2.08254443362E+00 2.17527031529E+00 2.27174606928E+00 - 2.37205402307E+00 2.47626388713E+00 2.58442905244E+00 2.69658211322E+00 - 2.81272966021E+00 2.93284598230E+00 3.05686569645E+00 3.18467472687E+00 - 3.31610011638E+00 3.45089805737E+00 3.58873964402E+00 3.72919488236E+00 - 3.87171473869E+00 4.01560936397E+00 4.16002775495E+00 4.30393047489E+00 - 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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 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - - - 1 Number of nonzero Dij - 1 1 1.16957606628E+00 - - - - - -2S 0 2.00 Wavefunction - 2.28061240000E-04 2.38558440000E-04 2.49538800000E-04 2.61024580000E-04 - 2.73039020000E-04 2.85606480000E-04 2.98752390000E-04 3.12503390000E-04 - 3.26887320000E-04 3.41933330000E-04 3.57671890000E-04 3.74134870000E-04 - 3.91355630000E-04 4.09369040000E-04 4.28211580000E-04 4.47921440000E-04 - 4.68538520000E-04 4.90104600000E-04 5.12663350000E-04 5.36260480000E-04 - 5.60943780000E-04 5.86763250000E-04 6.13771200000E-04 6.42022340000E-04 - 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1.17969830000E-16 2.04048250000E-17 3.25218780000E-18 4.75843400000E-19 - 6.36631050000E-20 7.75635790000E-21 8.56845860000E-22 8.54407110000E-23 - 7.65414440000E-24 6.12994000000E-25 4.36619470000E-26 2.75101980000E-27 - 1.52467280000E-28 7.38903300000E-30 3.11203400000E-31 1.13172540000E-32 - 3.52974210000E-34 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 -2P 1 2.00 Wavefunction - 8.98957130000E-07 9.83615700000E-07 1.07624690000E-06 1.17760160000E-06 - 1.28850130000E-06 1.40984480000E-06 1.54261580000E-06 1.68789030000E-06 - 1.84684590000E-06 2.02077100000E-06 2.21107530000E-06 2.41930140000E-06 - 2.64713680000E-06 2.89642840000E-06 3.16919680000E-06 3.46765280000E-06 - 3.79421550000E-06 4.15153180000E-06 4.54249780000E-06 4.97028250000E-06 - 5.43835320000E-06 5.95050370000E-06 6.51088500000E-06 7.12403930000E-06 - 7.79493630000E-06 8.52901360000E-06 9.33222110000E-06 1.02110690000E-05 - 1.11726800000E-05 1.22248480000E-05 1.33761020000E-05 1.46357710000E-05 - 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2.50772373570E-51 - diff --git a/pseudo/C.tpss-mt.UPF b/pseudo/C.tpss-mt.UPF deleted file mode 100644 index 81a889ecf..000000000 --- a/pseudo/C.tpss-mt.UPF +++ /dev/null @@ -1,3458 +0,0 @@ - -Generated using modified version of ld1 code for metaGGA -Author: Xiaofei Wang/Carlo Sbraccia Generation date: 2005 -Info: automatically converted from PWSCF format - 0 The Pseudo was generated with a Non-Relativistic Calculation -nl pn l occ Rcut Rcut US E pseu -2S 0 0 2.00 0.00000000000 0.00000000000 0.00000000000 -2P 0 1 2.00 0.00000000000 0.00000000000 0.00000000000 - - - - - 0 Version Number - C Element - NC Norm - Conserving pseudopotential - F Nonlinear Core Correction - SLA PW TPSS TPSS META Exchange-Correlation functional - 4.00000000000 Z valence - 0.00000000000 Total energy - 0.0000000 0.0000000 Suggested cutoff for wfc and rho - 0 Max angular momentum component - 1983 Number of points in mesh - 2 1 Number of Wavefunctions, Number of Projectors - Wavefunctions nl l occ - 2S 0 2.00 - 2P 1 2.00 - 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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 - - - 1 Number of nonzero Dij - 1 1 1.16238578135E+00 - - - - - -2S 0 2.00 Wavefunction - 2.38547620000E-04 2.39983210000E-04 2.41427440000E-04 2.42880360000E-04 - 2.44342020000E-04 2.45812480000E-04 2.47291790000E-04 2.48780000000E-04 - 2.50277170000E-04 2.51783350000E-04 2.53298590000E-04 2.54822950000E-04 - 2.56356490000E-04 2.57899250000E-04 2.59451300000E-04 2.61012680000E-04 - 2.62583470000E-04 2.64163710000E-04 2.65753450000E-04 2.67352770000E-04 - 2.68961710000E-04 2.70580330000E-04 2.72208690000E-04 2.73846850000E-04 - 2.75494870000E-04 2.77152810000E-04 2.78820730000E-04 2.80498680000E-04 - 2.82186740000E-04 2.83884950000E-04 2.85593380000E-04 2.87312090000E-04 - 2.89041140000E-04 2.90780610000E-04 2.92530530000E-04 2.94290990000E-04 - 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4.14291280000E-04 4.16784500000E-04 4.19292730000E-04 4.21816050000E-04 - 4.24354560000E-04 4.26908340000E-04 4.29477490000E-04 4.32062110000E-04 - 4.34662270000E-04 4.37278090000E-04 4.39909650000E-04 4.42557040000E-04 - 4.45220370000E-04 4.47899730000E-04 4.50595210000E-04 4.53306910000E-04 - 4.56034930000E-04 4.58779370000E-04 4.61540320000E-04 4.64317890000E-04 - 4.67112180000E-04 4.69923280000E-04 4.72751300000E-04 4.75596330000E-04 - 4.78458490000E-04 4.81337880000E-04 4.84234590000E-04 4.87148740000E-04 - 4.90080420000E-04 4.93029740000E-04 4.95996820000E-04 4.98981750000E-04 - 5.01984640000E-04 5.05005610000E-04 5.08044760000E-04 5.11102190000E-04 - 5.14178030000E-04 5.17272380000E-04 5.20385340000E-04 5.23517050000E-04 - 5.26667600000E-04 5.29837110000E-04 5.33025690000E-04 5.36233460000E-04 - 5.39460540000E-04 5.42707040000E-04 5.45973080000E-04 5.49258770000E-04 - 5.52564230000E-04 5.55889590000E-04 5.59234960000E-04 5.62600460000E-04 - 5.65986220000E-04 5.69392350000E-04 5.72818980000E-04 5.76266230000E-04 - 5.79734230000E-04 5.83223100000E-04 5.86732960000E-04 5.90263950000E-04 - 5.93816190000E-04 5.97389800000E-04 6.00984920000E-04 6.04601680000E-04 - 6.08240200000E-04 6.11900620000E-04 6.15583070000E-04 6.19287680000E-04 - 6.23014580000E-04 6.26763910000E-04 6.30535810000E-04 6.34330410000E-04 - 6.38147840000E-04 6.41988240000E-04 6.45851760000E-04 6.49738530000E-04 - 6.53648690000E-04 6.57582380000E-04 6.61539740000E-04 6.65520920000E-04 - 6.69526060000E-04 6.73555310000E-04 6.77608800000E-04 6.81686680000E-04 - 6.85789110000E-04 6.89916220000E-04 6.94068170000E-04 6.98245110000E-04 - 7.02447190000E-04 7.06674550000E-04 7.10927360000E-04 7.15205760000E-04 - 7.19509910000E-04 7.23839950000E-04 7.28196060000E-04 7.32578390000E-04 - 7.36987080000E-04 7.41422310000E-04 7.45884230000E-04 7.50373010000E-04 - 7.54888790000E-04 7.59431750000E-04 7.64002060000E-04 7.68599870000E-04 - 7.73225340000E-04 7.77878660000E-04 7.82559980000E-04 7.87269470000E-04 - 7.92007300000E-04 7.96773640000E-04 8.01568680000E-04 8.06392560000E-04 - 8.11245480000E-04 8.16127600000E-04 8.21039110000E-04 8.25980170000E-04 - 8.30950970000E-04 8.35951680000E-04 8.40982490000E-04 8.46043570000E-04 - 8.51135110000E-04 8.56257300000E-04 8.61410310000E-04 8.66594330000E-04 - 8.71809550000E-04 8.77056150000E-04 8.82334330000E-04 8.87644270000E-04 - 8.92986170000E-04 8.98360220000E-04 9.03766610000E-04 9.09205540000E-04 - 9.14677190000E-04 9.20181780000E-04 9.25719490000E-04 9.31290540000E-04 - 9.36895100000E-04 9.42533400000E-04 9.48205630000E-04 9.53912000000E-04 - 9.59652700000E-04 9.65427960000E-04 9.71237970000E-04 9.77082950000E-04 - 9.82963100000E-04 9.88878640000E-04 9.94829780000E-04 1.00081670000E-03 - 1.00683970000E-03 1.01289900000E-03 1.01899470000E-03 1.02512700000E-03 - 1.03129630000E-03 1.03750270000E-03 1.04374650000E-03 1.05002790000E-03 - 1.05634700000E-03 1.06270420000E-03 1.06909960000E-03 1.07553350000E-03 - 1.08200620000E-03 1.08851780000E-03 1.09506860000E-03 1.10165880000E-03 - 1.10828860000E-03 1.11495840000E-03 1.12166830000E-03 1.12841860000E-03 - 1.13520950000E-03 1.14204130000E-03 1.14891420000E-03 1.15582850000E-03 - 1.16278430000E-03 1.16978210000E-03 1.17682190000E-03 1.18390410000E-03 - 1.19102900000E-03 1.19819670000E-03 1.20540750000E-03 1.21266180000E-03 - 1.21995970000E-03 1.22730150000E-03 1.23468750000E-03 1.24211800000E-03 - 1.24959310000E-03 1.25711330000E-03 1.26467870000E-03 1.27228970000E-03 - 1.27994640000E-03 1.28764930000E-03 1.29539850000E-03 1.30319430000E-03 - 1.31103700000E-03 1.31892700000E-03 1.32686440000E-03 1.33484960000E-03 - 1.34288290000E-03 1.35096450000E-03 1.35909470000E-03 1.36727390000E-03 - 1.37550230000E-03 1.38378020000E-03 1.39210790000E-03 1.40048580000E-03 - 1.40891400000E-03 1.41739300000E-03 1.42592310000E-03 1.43450440000E-03 - 1.44313740000E-03 1.45182240000E-03 1.46055960000E-03 1.46934940000E-03 - 1.47819210000E-03 1.48708800000E-03 1.49603750000E-03 1.50504080000E-03 - 1.51409830000E-03 1.52321040000E-03 1.53237720000E-03 1.54159920000E-03 - 1.55087680000E-03 1.56021010000E-03 1.56959970000E-03 1.57904570000E-03 - 1.58854860000E-03 1.59810870000E-03 1.60772630000E-03 1.61740180000E-03 - 1.62713550000E-03 1.63692780000E-03 1.64677910000E-03 1.65668960000E-03 - 1.66665980000E-03 1.67669000000E-03 1.68678050000E-03 1.69693180000E-03 - 1.70714420000E-03 1.71741800000E-03 1.72775360000E-03 1.73815150000E-03 - 1.74861200000E-03 1.75913540000E-03 1.76972210000E-03 1.78037250000E-03 - 1.79108710000E-03 1.80186610000E-03 1.81271000000E-03 1.82361920000E-03 - 1.83459400000E-03 1.84563480000E-03 1.85674220000E-03 1.86791630000E-03 - 1.87915770000E-03 1.89046680000E-03 1.90184390000E-03 1.91328950000E-03 - 1.92480400000E-03 1.93638780000E-03 1.94804130000E-03 1.95976500000E-03 - 1.97155920000E-03 1.98342430000E-03 1.99536090000E-03 2.00736940000E-03 - 2.01945010000E-03 2.03160350000E-03 2.04383000000E-03 2.05613020000E-03 - 2.06850430000E-03 2.08095300000E-03 2.09347660000E-03 2.10607550000E-03 - 2.11875030000E-03 2.13150130000E-03 2.14432910000E-03 2.15723410000E-03 - 2.17021670000E-03 2.18327750000E-03 2.19641700000E-03 2.20963540000E-03 - 2.22293350000E-03 2.23631160000E-03 2.24977020000E-03 2.26330970000E-03 - 2.27693080000E-03 2.29063390000E-03 2.30441940000E-03 2.31828790000E-03 - 2.33223990000E-03 2.34627590000E-03 2.36039630000E-03 2.37460170000E-03 - 2.38889260000E-03 2.40326950000E-03 2.41773300000E-03 2.43228350000E-03 - 2.44692150000E-03 2.46164770000E-03 2.47646250000E-03 2.49136650000E-03 - 2.50636010000E-03 2.52144410000E-03 2.53661880000E-03 2.55188480000E-03 - 2.56724270000E-03 2.58269310000E-03 2.59823640000E-03 2.61387330000E-03 - 2.62960430000E-03 2.64543000000E-03 2.66135090000E-03 2.67736770000E-03 - 2.69348080000E-03 2.70969100000E-03 2.72599870000E-03 2.74240460000E-03 - 2.75890920000E-03 2.77551310000E-03 2.79221700000E-03 2.80902140000E-03 - 2.82592700000E-03 2.84293430000E-03 2.86004400000E-03 2.87725670000E-03 - 2.89457290000E-03 2.91199340000E-03 2.92951870000E-03 2.94714960000E-03 - 2.96488650000E-03 2.98273020000E-03 3.00068130000E-03 3.01874050000E-03 - 3.03690830000E-03 3.05518550000E-03 3.07357270000E-03 3.09207060000E-03 - 3.11067980000E-03 3.12940110000E-03 3.14823500000E-03 3.16718230000E-03 - 3.18624360000E-03 3.20541960000E-03 3.22471110000E-03 3.24411870000E-03 - 3.26364310000E-03 3.28328510000E-03 3.30304520000E-03 3.32292430000E-03 - 3.34292310000E-03 3.36304220000E-03 3.38328250000E-03 3.40364450000E-03 - 3.42412920000E-03 3.44473710000E-03 3.46546910000E-03 3.48632580000E-03 - 3.50730810000E-03 3.52841680000E-03 3.54965240000E-03 3.57101590000E-03 - 3.59250800000E-03 3.61412950000E-03 3.63588110000E-03 3.65776360000E-03 - 3.67977790000E-03 3.70192460000E-03 3.72420470000E-03 3.74661890000E-03 - 3.76916810000E-03 3.79185290000E-03 3.81467430000E-03 3.83763310000E-03 - 3.86073010000E-03 3.88396610000E-03 3.90734200000E-03 3.93085860000E-03 - 3.95451680000E-03 3.97831730000E-03 4.00226120000E-03 4.02634920000E-03 - 4.05058220000E-03 4.07496100000E-03 4.09948670000E-03 4.12415990000E-03 - 4.14898170000E-03 4.17395290000E-03 4.19907440000E-03 4.22434720000E-03 - 4.24977210000E-03 4.27535010000E-03 4.30108200000E-03 4.32696880000E-03 - 4.35301150000E-03 4.37921100000E-03 4.40556820000E-03 4.43208400000E-03 - 4.45875950000E-03 4.48559550000E-03 4.51259320000E-03 4.53975330000E-03 - 4.56707700000E-03 4.59456510000E-03 4.62221880000E-03 4.65003890000E-03 - 4.67802650000E-03 4.70618260000E-03 4.73450820000E-03 4.76300430000E-03 - 4.79167200000E-03 4.82051230000E-03 4.84952630000E-03 4.87871480000E-03 - 4.90807920000E-03 4.93762030000E-03 4.96733930000E-03 4.99723720000E-03 - 5.02731510000E-03 5.05757410000E-03 5.08801520000E-03 5.11863970000E-03 - 5.14944850000E-03 5.18044280000E-03 5.21162380000E-03 5.24299250000E-03 - 5.27455000000E-03 5.30629750000E-03 5.33823620000E-03 5.37036720000E-03 - 5.40269170000E-03 5.43521080000E-03 5.46792570000E-03 5.50083750000E-03 - 5.53394760000E-03 5.56725700000E-03 5.60076700000E-03 5.63447870000E-03 - 5.66839340000E-03 5.70251240000E-03 5.73683680000E-03 5.77136780000E-03 - 5.80610680000E-03 5.84105500000E-03 5.87621360000E-03 5.91158400000E-03 - 5.94716730000E-03 5.98296490000E-03 6.01897810000E-03 6.05520810000E-03 - 6.09165630000E-03 6.12832400000E-03 6.16521250000E-03 6.20232310000E-03 - 6.23965720000E-03 6.27721620000E-03 6.31500130000E-03 6.35301400000E-03 - 6.39125560000E-03 6.42972750000E-03 6.46843110000E-03 6.50736780000E-03 - 6.54653890000E-03 6.58594600000E-03 6.62559040000E-03 6.66547360000E-03 - 6.70559700000E-03 6.74596200000E-03 6.78657020000E-03 6.82742290000E-03 - 6.86852170000E-03 6.90986800000E-03 6.95146330000E-03 6.99330920000E-03 - 7.03540710000E-03 7.07775850000E-03 7.12036510000E-03 7.16322830000E-03 - 7.20634970000E-03 7.24973080000E-03 7.29337320000E-03 7.33727850000E-03 - 7.38144830000E-03 7.42588410000E-03 7.47058760000E-03 7.51556040000E-03 - 7.56080410000E-03 7.60632040000E-03 7.65211080000E-03 7.69817710000E-03 - 7.74452090000E-03 7.79114390000E-03 7.83804770000E-03 7.88523420000E-03 - 7.93270490000E-03 7.98046160000E-03 8.02850600000E-03 8.07683990000E-03 - 8.12546490000E-03 8.17438300000E-03 8.22359570000E-03 8.27310500000E-03 - 8.32291260000E-03 8.37302030000E-03 8.42342980000E-03 8.47414320000E-03 - 8.52516210000E-03 8.57648840000E-03 8.62812400000E-03 8.68007070000E-03 - 8.73233050000E-03 8.78490520000E-03 8.83779670000E-03 8.89100690000E-03 - 8.94453780000E-03 8.99839130000E-03 9.05256930000E-03 9.10707380000E-03 - 9.16190680000E-03 9.21707030000E-03 9.27256630000E-03 9.32839670000E-03 - 9.38456360000E-03 9.44106900000E-03 9.49791500000E-03 9.55510370000E-03 - 9.61263700000E-03 9.67051720000E-03 9.72874620000E-03 9.78732620000E-03 - 9.84625940000E-03 9.90554770000E-03 9.96519350000E-03 1.00251990000E-02 - 1.00855660000E-02 1.01462970000E-02 1.02073940000E-02 1.02688600000E-02 - 1.03306960000E-02 1.03929050000E-02 1.04554890000E-02 1.05184500000E-02 - 1.05817910000E-02 1.06455140000E-02 1.07096210000E-02 1.07741150000E-02 - 1.08389970000E-02 1.09042710000E-02 1.09699380000E-02 1.10360020000E-02 - 1.11024640000E-02 1.11693270000E-02 1.12365920000E-02 1.13042640000E-02 - 1.13723440000E-02 1.14408340000E-02 1.15097380000E-02 1.15790570000E-02 - 1.16487940000E-02 1.17189520000E-02 1.17895330000E-02 1.18605400000E-02 - 1.19319750000E-02 1.20038420000E-02 1.20761410000E-02 1.21488770000E-02 - 1.22220520000E-02 1.22956680000E-02 1.23697290000E-02 1.24442360000E-02 - 1.25191930000E-02 1.25946030000E-02 1.26704670000E-02 1.27467890000E-02 - 1.28235720000E-02 1.29008180000E-02 1.29785300000E-02 1.30567120000E-02 - 1.31353650000E-02 1.32144930000E-02 1.32940990000E-02 1.33741850000E-02 - 1.34547540000E-02 1.35358100000E-02 1.36173560000E-02 1.36993930000E-02 - 1.37819260000E-02 1.38649580000E-02 1.39484900000E-02 1.40325270000E-02 - 1.41170720000E-02 1.42021270000E-02 1.42876950000E-02 1.43737810000E-02 - 1.44603860000E-02 1.45475140000E-02 1.46351690000E-02 1.47233530000E-02 - 1.48120700000E-02 1.49013220000E-02 1.49911140000E-02 1.50814490000E-02 - 1.51723290000E-02 1.52637580000E-02 1.53557400000E-02 1.54482770000E-02 - 1.55413740000E-02 1.56350330000E-02 1.57292580000E-02 1.58240530000E-02 - 1.59194200000E-02 1.60153640000E-02 1.61118880000E-02 1.62089960000E-02 - 1.63066900000E-02 1.64049750000E-02 1.65038550000E-02 1.66033320000E-02 - 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-3.01572791174E+00 -3.09487802556E+00 -3.17573434054E+00 -3.25831206899E+00 - -3.34262520218E+00 -3.42868637441E+00 -3.51650675176E+00 -3.60609593249E+00 - -3.69746184926E+00 -3.79061061257E+00 -3.88554642566E+00 -3.98227144023E+00 - -4.08078563198E+00 -4.18108667343E+00 -4.28316977689E+00 -4.38702758700E+00 - -4.49265000490E+00 -4.60002406439E+00 -4.70913377156E+00 -4.81995995654E+00 - -4.93248012172E+00 -5.04666827958E+00 -5.16249480122E+00 -5.27992625660E+00 - -5.39892524894E+00 -5.51945026555E+00 -5.64145550892E+00 -5.76489073859E+00 - -5.88970112266E+00 -6.01582706568E+00 -6.14320407199E+00 -6.27176258358E+00 - -6.40142783852E+00 -6.53211972658E+00 -6.66375265626E+00 -6.79623542318E+00 - -6.92947108248E+00 -7.06335683827E+00 -7.19778393587E+00 -7.33263756566E+00 - -7.46779677128E+00 -7.60313438184E+00 -7.73851694606E+00 -7.87380468415E+00 - -8.00885144899E+00 -8.14350471816E+00 -8.27760558062E+00 -8.41098875585E+00 - -8.54348262722E+00 -8.67490929608E+00 -8.80508465149E+00 -8.93381846751E+00 - -9.06091451667E+00 -9.18617070987E+00 -9.30937926127E+00 -9.43032687113E+00 - -9.54879494138E+00 -9.66455981161E+00 -9.77739302397E+00 -9.88706161451E+00 - -9.99332843007E+00 -1.00959524767E+01 -1.01946892890E+01 -1.02892913391E+01 - -1.03795084605E+01 -1.04650883105E+01 -1.05457768577E+01 -1.06213188959E+01 - -1.06914585886E+01 -1.07559400427E+01 -1.08145079032E+01 -1.08669079848E+01 - -1.09128879213E+01 -1.09521978443E+01 -1.09845910906E+01 -1.10098249259E+01 - -1.10276613005E+01 -1.10378676218E+01 -1.10402175507E+01 -1.10344918178E+01 - -1.10204790581E+01 -1.09979766635E+01 -1.09667916526E+01 -1.09267415514E+01 - -1.08776552911E+01 -1.08193741133E+01 -1.07517524848E+01 -1.06746590211E+01 - -1.05879774085E+01 -1.04916073359E+01 -1.03854654173E+01 -1.02694861164E+01 - -1.01436226612E+01 -1.00078479485E+01 -9.86215543392E+00 -9.70656000666E+00 - -9.54109883582E+00 -9.36583219827E+00 -9.18084426696E+00 -8.98624386920E+00 - -8.78216519697E+00 -8.56876847390E+00 -8.34624056474E+00 -8.11479552549E+00 - -7.87467508367E+00 -7.62614904675E+00 -7.36951562228E+00 -7.10510165112E+00 - -6.83326273901E+00 -6.55438327789E+00 -6.26887635328E+00 -5.97718352084E+00 - -5.67977444887E+00 -5.37714641386E+00 -5.06982364113E+00 -4.75835648030E+00 - -4.44332040669E+00 -4.12531484134E+00 -3.80496177990E+00 -3.48290422215E+00 - -3.15980440094E+00 -2.83634179729E+00 -2.51321094741E+00 -2.19111903178E+00 - -1.87078325143E+00 -1.55292799235E+00 -1.23828178529E+00 -9.27574066158E-01 - -6.21531752943E-01 -3.20875654454E-01 -2.63167297843E-02 2.61447775219E-01 - 5.41738283285E-01 8.13896896997E-01 1.07729142903E+00 1.33131939497E+00 - 1.57541192471E+00 1.80903752740E+00 2.03170564507E+00 2.24296992445E+00 - 2.44243113117E+00 2.62973962511E+00 2.80459730931E+00 2.96675897519E+00 - 3.11603294737E+00 3.25228095014E+00 3.37541711776E+00 3.48540607138E+00 - 3.58226000966E+00 3.66603477020E+00 3.73682483784E+00 3.79475731324E+00 - 3.83998488121E+00 3.87267786441E+00 3.89301549649E+00 3.90117660740E+00 - 3.89732998111E+00 3.88162471374E+00 3.85418099176E+00 3.81508179414E+00 - 3.76436610732E+00 3.70202435129E+00 3.62799679224E+00 3.54217581200E+00 - 3.44441296341E+00 3.33453180324E+00 3.21234748750E+00 3.07769410332E+00 - 2.93046060785E+00 2.77063608871E+00 2.59836480671E+00 2.41401113216E+00 - 2.21823400889E+00 2.01206999392E+00 1.79702319640E+00 1.57515959693E+00 - 1.34920229613E+00 1.12262323163E+00 8.99725865782E-01 6.85712580443E-01 - 4.86728147776E-01 3.09882726004E-01 1.63158561644E-01 5.58357104335E-02 - -4.75606939738E-03 3.94613397744E-04 -3.14318060406E-05 2.34737256170E-06 - -1.55809273046E-07 7.77638310396E-09 -4.37545411422E-11 -1.23175840856E-10 - 9.84181154483E-11 -2.83626676061E-11 -1.62729368792E-11 - - - 4 Number of nonzero Dij - 1 1 -2.16044703699E+00 - 1 2 -2.88822367698E+00 - 2 2 -3.86275265169E+00 - 3 3 1.00699958908E-02 - - - 0 nqf. If not zero, Qij's inside rinner are computed using qfcoef's - 1 1 2 i j (l(j)) - 7.95928001607E-01 Q_int - 3.10286651040E-22 3.39507673445E-22 3.71480564616E-22 4.06464479809E-22 - 4.44742980044E-22 4.86626330492E-22 5.32454015323E-22 5.82597489384E-22 - 6.37463189015E-22 6.97495826401E-22 7.63181994179E-22 8.35054109494E-22 - 9.13694729492E-22 9.99741273214E-22 1.09389118818E-21 1.19690760352E-21 - 1.30962551551E-21 1.43295855559E-21 1.56790639576E-21 1.71556285143E-21 - 1.87712474727E-21 2.05390161806E-21 2.24732632304E-21 2.45896665996E-21 - 2.69053807276E-21 2.94391755608E-21 3.22115886915E-21 3.52450918251E-21 - 3.85642729232E-21 4.21960355009E-21 4.61698166923E-21 5.05178258520E-21 - 5.52753056272E-21 6.04808176157E-21 6.61765549255E-21 7.24086841698E-21 - 7.92277196690E-21 8.66889328923E-21 9.48528004594E-21 1.03785494331E-20 - 1.13559418165E-20 1.24253794178E-20 1.35955305284E-20 1.48758797694E-20 - 1.62768049693E-20 1.78096612809E-20 1.94868732201E-20 2.13220353726E-20 - 2.33300225840E-20 2.55271105277E-20 2.79311076263E-20 3.05614993978E-20 - 3.34396063943E-20 3.65887570150E-20 4.00344765939E-20 4.38046942944E-20 - 4.79299694882E-20 5.24437394528E-20 5.73825903967E-20 6.27865540072E-20 - 6.86994319259E-20 7.51691507813E-20 8.22481506561E-20 8.99938101388E-20 - 9.84689114031E-20 1.07742149087E-19 1.17888687094E-19 1.28990767833E-19 - 1.41138378827E-19 1.54429982109E-19 1.68973312297E-19 1.84886249836E-19 - 2.02297776473E-19 2.21349020711E-19 2.42194401726E-19 2.65002880997E-19 - 2.89959331825E-19 3.17266037810E-19 3.47144332457E-19 3.79836393181E-19 - 4.15607204271E-19 4.54746704705E-19 4.97572138240E-19 5.44430624816E-19 - 5.95701974127E-19 6.51801764147E-19 7.13184709578E-19 7.80348347527E-19 - 8.53837070265E-19 9.34246537776E-19 1.02222850585E-18 1.11849610887E-18 - 1.22382964008E-18 1.33908287621E-18 1.46518999773E-18 1.60317316083E-18 - 1.75415078240E-18 1.91934660538E-18 2.10009961766E-18 2.29787490528E-18 - 2.51427552753E-18 2.75105551049E-18 3.01013406422E-18 3.29361113880E-18 - 3.60378444536E-18 3.94316808009E-18 4.31451290205E-18 4.72082883017E-18 - 5.16540923996E-18 5.65185765774E-18 6.18411696891E-18 6.76650137671E-18 - 7.40373137073E-18 8.10097198865E-18 8.86387468105E-18 9.69862311894E-18 - 1.06119833151E-17 1.16113584657E-17 1.27048489563E-17 1.39013180188E-17 - 1.52104635724E-17 1.66428968288E-17 1.82102283010E-17 1.99251619115E-17 - 2.18015979629E-17 2.38547458059E-17 2.61012471177E-17 2.85593107898E-17 - 3.12488605187E-17 3.41916962961E-17 3.74116711068E-17 4.09348842676E-17 - 4.47898929727E-17 4.90079437621E-17 5.36232257878E-17 5.86731479307E-17 - 6.41986420153E-17 7.02444945792E-17 7.68597098860E-17 8.40979071250E-17 - 9.20177550164E-17 1.00683447345E-16 1.10165223278E-16 1.20539936678E-16 - 1.31891679038E-16 1.44312461075E-16 1.57902958512E-16 1.72773328095E-16 - 1.89044100458E-16 2.06847157067E-16 2.26326799172E-16 2.47640917423E-16 - 2.70962271636E-16 2.96479891073E-16 3.24400606596E-16 3.54950727107E-16 - 3.88377873868E-16 4.24952987559E-16 4.64972524348E-16 5.08760858781E-16 - 5.56672912944E-16 6.09097033241E-16 6.66458138067E-16 7.29221161926E-16 - 7.97894823876E-16 8.73035750874E-16 9.55252989420E-16 1.04521294208E-15 - 1.14364476888E-15 1.25134629742E-15 1.36919048948E-15 1.49813251664E-15 - 1.63921750227E-15 1.79358899257E-15 1.96249822531E-15 2.14731427151E-15 - 2.34953513212E-15 2.57079987978E-15 2.81290194390E-15 3.07780364693E-15 - 3.36765210946E-15 3.68479665320E-15 4.03180784279E-15 4.41149832089E-15 - 4.82694560527E-15 5.28151703280E-15 5.77889705247E-15 6.32311708859E-15 - 6.91858821637E-15 7.57013691450E-15 8.28304418469E-15 9.06308835513E-15 - 9.91659191482E-15 1.08504727584E-14 1.18723002566E-14 1.29903566074E-14 - 1.42137039640E-14 1.55522578846E-14 1.70168676997E-14 1.86194044464E-14 - 2.03728570844E-14 2.22914377728E-14 2.43906970601E-14 2.66876499228E-14 - 2.92009136719E-14 3.19508588473E-14 3.49597743209E-14 3.82520479482E-14 - 4.18543642313E-14 4.57959205963E-14 5.01086640370E-14 5.48275500437E-14 - 5.99908259142E-14 6.56403407456E-14 7.18218846157E-14 7.85855597067E-14 - 8.59861863755E-14 9.40837474643E-14 1.02943874450E-13 1.12638379375E-13 - 1.23245836868E-13 1.34852220969E-13 1.47551601931E-13 1.61446908629E-13 - 1.76650762770E-13 1.93286391649E-13 2.11488626866E-13 2.31404997084E-13 - 2.53196923689E-13 2.77041029036E-13 3.03130567897E-13 3.31676993690E-13 - 3.62911672205E-13 3.97087756689E-13 4.34482239512E-13 4.75398197015E-13 - 5.20167245750E-13 5.69152230007E-13 6.22750162403E-13 6.81395441373E-13 - 7.45563371628E-13 8.15774016101E-13 8.92596410608E-13 9.76653175368E-13 - 1.06862556075E-12 1.16925896811E-12 1.27936899053E-12 1.39984802229E-12 - 1.53167249072E-12 1.67591076899E-12 1.83373183395E-12 2.00641473923E-12 - 2.19535898019E-12 2.40209583495E-12 2.62830077316E-12 2.87580703312E-12 - 3.14662047738E-12 3.44293584692E-12 3.76715454586E-12 4.12190410061E-12 - 4.51005945113E-12 4.93476624696E-12 5.39946633641E-12 5.90792565582E-12 - 6.46426474443E-12 7.07299213231E-12 7.73904087174E-12 8.46780850796E-12 - 9.26520081301E-12 1.01376796371E-11 1.10923152648E-11 1.21368437008E-11 - 1.32797293477E-11 1.45302335861E-11 1.58984898097E-11 1.73955855245E-11 - 1.90336521776E-11 2.08259634417E-11 2.27870427521E-11 2.49327809671E-11 - 2.72805651045E-11 2.98494191965E-11 3.26601584039E-11 3.57355576379E-11 - 3.91005360510E-11 4.27823589087E-11 4.68108584308E-11 5.12186754580E-11 - 5.60415238709E-11 6.13184797632E-11 6.70922981003E-11 7.34097589776E-11 - 8.03220464332E-11 8.78851630588E-11 9.61603835724E-11 1.05214751102E-10 - 1.15121620097E-10 1.25961250421E-10 1.37821457322E-10 1.50798322580E-10 - 1.64996972388E-10 1.80532429081E-10 1.97530541850E-10 2.16129006408E-10 - 2.36478479449E-10 2.58743798607E-10 2.83105317185E-10 3.09760364160E-10 - 3.38924841294E-10 3.70834972177E-10 4.05749213116E-10 4.43950346310E-10 - 4.85747767938E-10 5.31479993517E-10 5.81517396674E-10 6.36265208170E-10 - 6.96166793891E-10 7.61707244627E-10 8.33417299488E-10 9.11877642710E-10 - 9.97723601456E-10 1.09165028593E-09 1.19441821503E-09 1.30685946558E-09 - 1.42988440773E-09 1.56448906734E-09 1.71176318204E-09 1.87289901688E-09 - 2.04920100660E-09 2.24209630392E-09 2.45314632209E-09 2.68405936154E-09 - 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1 The Pseudo was generated with a Scalar-Relativistic Calculation - 1.70000000000E+00 Local Potential cutoff radius -nl pn l occ Rcut Rcut US E pseu -4S 1 0 1.00 2.00000000000 2.20000000000 0.00000000000 -4S 1 0 0.00 2.00000000000 2.20000000000 0.00000000000 -4P 2 1 0.00 2.20000000000 2.30000000000 0.00000000000 -4P 2 1 0.00 2.20000000000 2.30000000000 0.00000000000 -3D 3 2 7.00 1.60000000000 2.20000000000 0.00000000000 -3D 3 2 0.00 1.60000000000 2.20000000000 0.00000000000 - - - - - 0 Version Number - Fe Element - US Ultrasoft pseudopotential - T Nonlinear Core Correction - SLA PZ NOGX NOGC PZ Exchange-Correlation functional - 8.00000000000 Z valence - -41.49093103800 Total energy - 0.0000000 0.0000000 Suggested cutoff for wfc and rho - 2 Max angular momentum component - 957 Number of points in mesh - 2 6 Number of Wavefunctions, Number of Projectors - Wavefunctions nl l occ - 4S 0 1.00 - 3D 2 7.00 - - - - - - 3.50723832906E-05 3.56024344855E-05 3.61404963783E-05 3.66866900353E-05 - 3.72411383524E-05 3.78039660826E-05 3.83752998648E-05 3.89552682513E-05 - 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-5.57778778510E+01 -5.74521761372E+01 -5.91432811530E+01 -6.08482736956E+01 - -6.25639176129E+01 -6.42866418885E+01 -6.60125221406E+01 -6.77372624998E+01 - -6.94561774221E+01 -7.11641740856E+01 -7.28557350367E+01 -7.45249019615E+01 - -7.61652602641E+01 -7.77699251115E+01 -7.93315291088E+01 -8.08422120366E+01 - -8.22936130755E+01 -8.36768658408E+01 -8.49825969171E+01 -8.62009282485E+01 - -8.73214840597E+01 -8.83334028929E+01 -8.92253555248E+01 -8.99855692970E+01 - -9.06018597904E+01 -9.10616706203E+01 -9.13521220356E+01 -9.14600694189E+01 - -9.13721723172E+01 -9.10749751805E+01 -9.05550003507E+01 -8.97988545998E+01 - -8.87933495638E+01 -8.75256374139E+01 -8.59833619275E+01 -8.41548259757E+01 - -8.20291755937E+01 -7.95966012045E+01 -7.68485556054E+01 -7.37779891256E+01 - -7.03796007165E+01 -6.66501047258E+01 -6.25885115580E+01 -5.81964205430E+01 - -5.34783226830E+01 -4.84419100260E+01 -4.30983880837E+01 -3.74627865145E+01 - -3.15542629247E+01 -2.53963930151E+01 -1.90174400217E+01 -1.24505947308E+01 - -5.73417657415E+00 1.08821510082E+00 7.96761143554E+00 1.48496595792E+01 - 2.16746974652E+01 2.83779335926E+01 3.48897483605E+01 4.11361344606E+01 - 4.70392947494E+01 5.25184164688E+01 5.74906410563E+01 6.18722486997E+01 - 6.55800766548E+01 6.85331890424E+01 7.06548150517E+01 7.18745701482E+01 - 7.21309724931E+01 7.13742634731E+01 6.95695371344E+01 6.67001782627E+01 - 6.27716031071E+01 5.78169652730E+01 5.19042994941E+01 4.51333738309E+01 - 3.76376615458E+01 2.95879641103E+01 2.11959928369E+01 1.27178205709E+01 - 4.45709850331E+00 -3.23208484922E+00 -9.94284764483E+00 -1.52137919025E+01 - -1.85284004755E+01 -1.93127974811E+01 -1.69607099910E+01 -1.06088655858E+01 - -1.34408061761E+00 1.36505020767E-01 -9.85899184130E-03 4.47800303026E-03 - 2.94446894525E-03 2.98085863338E-03 2.86449849646E-03 2.76548701053E-03 - 2.66698337646E-03 2.57060215296E-03 2.47613342348E-03 - - - 9 Number of nonzero Dij - 1 1 3.48374417658E-01 - 1 2 -3.47249130018E-01 - 2 2 3.45825983415E-01 - 3 3 7.63478688865E-02 - 3 4 1.14855504178E-01 - 4 4 1.72694473444E-01 - 5 5 2.92089445119E+00 - 5 6 2.26311305361E+00 - 6 6 1.75291696453E+00 - - - 0 nqf. If not zero, Qij's inside rinner are computed using qfcoef's - 1 1 0 i j (l(j)) - -2.73191389576E-02 Q_int - 2.72280817303E-10 2.80573002643E-10 2.89117722618E-10 2.97922668055E-10 - 3.06995763997E-10 3.16345176844E-10 3.25979321697E-10 3.35906869937E-10 - 3.46136757027E-10 3.56678190556E-10 3.67540658524E-10 3.78733937886E-10 - 3.90268103348E-10 4.02153536436E-10 4.14400934844E-10 4.27021322054E-10 - 4.40026057267E-10 4.53426845621E-10 4.67235748731E-10 4.81465195539E-10 - 4.96127993508E-10 5.11237340145E-10 5.26806834880E-10 5.42850491309E-10 - 5.59382749805E-10 5.76418490514E-10 5.93973046753E-10 6.12062218805E-10 - 6.30702288145E-10 6.49910032092E-10 6.69702738910E-10 6.90098223370E-10 - 7.11114842784E-10 7.32771513524E-10 7.55087728056E-10 7.78083572475E-10 - 8.01779744592E-10 8.26197572559E-10 8.51359034066E-10 8.77286776126E-10 - 9.04004135452E-10 9.31535159469E-10 9.59904627953E-10 9.89138075338E-10 - 1.01926181370E-09 1.05030295642E-09 1.08228944263E-09 1.11525006232E-09 - 1.14921448226E-09 1.18421327273E-09 1.22027793499E-09 1.25744092966E-09 - 1.29573570595E-09 1.33519673173E-09 1.37585952458E-09 1.41776068374E-09 - 1.46093792310E-09 1.50543010506E-09 1.55127727559E-09 1.59852070023E-09 - 1.64720290123E-09 1.69736769585E-09 1.74906023579E-09 1.80232704780E-09 - 1.85721607561E-09 1.91377672303E-09 1.97205989844E-09 2.03211806062E-09 - 2.09400526596E-09 2.15777721710E-09 2.22349131309E-09 2.29120670103E-09 - 2.36098432932E-09 2.43288700251E-09 2.50697943784E-09 2.58332832347E-09 - 2.66200237855E-09 2.74307241499E-09 2.82661140128E-09 2.91269452811E-09 - 3.00139927607E-09 3.09280548539E-09 3.18699542780E-09 3.28405388056E-09 - 3.38406820278E-09 3.48712841407E-09 3.59332727553E-09 3.70276037324E-09 - 3.81552620435E-09 3.93172626564E-09 4.05146514495E-09 4.17485061531E-09 - 4.30199373190E-09 4.43300893203E-09 4.56801413815E-09 4.70713086398E-09 - 4.85048432388E-09 4.99820354555E-09 5.15042148617E-09 5.30727515206E-09 - 5.46890572200E-09 5.63545867430E-09 5.80708391773E-09 5.98393592648E-09 - 6.16617387915E-09 6.35396180205E-09 6.54746871684E-09 6.74686879265E-09 - 6.95234150282E-09 7.16407178649E-09 7.38225021500E-09 7.60707316345E-09 - 7.83874298747E-09 8.07746820529E-09 8.32346368549E-09 8.57695084032E-09 - 8.83815782506E-09 9.10731974334E-09 9.38467885873E-09 9.67048481282E-09 - 9.96499484991E-09 1.02684740485E-08 1.05811955601E-08 1.09034408545E-08 - 1.12354999740E-08 1.15776717936E-08 1.19302642906E-08 1.22935948215E-08 - 1.26679904077E-08 1.30537880299E-08 1.34513349313E-08 1.38609889303E-08 - 1.42831187425E-08 1.47181043123E-08 1.51663371554E-08 1.56282207107E-08 - 1.61041707035E-08 1.65946155202E-08 1.70999965929E-08 1.76207687978E-08 - 1.81574008638E-08 1.87103757946E-08 1.92801913038E-08 1.98673602623E-08 - 2.04724111604E-08 2.10958885831E-08 2.17383537004E-08 2.24003847725E-08 - 2.30825776703E-08 2.37855464112E-08 2.45099237126E-08 2.52563615605E-08 - 2.60255317970E-08 2.68181267246E-08 2.76348597296E-08 2.84764659238E-08 - 2.93437028066E-08 3.02373509465E-08 3.11582146835E-08 3.21071228536E-08 - 3.30849295342E-08 3.40925148131E-08 3.51307855808E-08 3.62006763463E-08 - 3.73031500785E-08 3.84391990728E-08 3.96098458446E-08 4.08161440488E-08 - 4.20591794290E-08 4.33400707942E-08 4.46599710259E-08 4.60200681159E-08 - 4.74215862353E-08 4.88657868364E-08 5.03539697883E-08 5.18874745462E-08 - 5.34676813579E-08 5.50960125052E-08 5.67739335845E-08 5.85029548259E-08 - 6.02846324520E-08 6.21205700792E-08 6.40124201607E-08 6.59618854736E-08 - 6.79707206517E-08 7.00407337647E-08 7.21737879454E-08 7.43718030669E-08 - 7.66367574701E-08 7.89706897444E-08 8.13757005627E-08 8.38539545719E-08 - 8.64076823411E-08 8.90391823694E-08 9.17508231541E-08 9.45450453231E-08 - 9.74243638309E-08 1.00391370222E-07 1.03448734965E-07 1.06599209853E-07 - 1.09845630484E-07 1.13190918808E-07 1.16638085762E-07 1.20190233979E-07 - 1.23850560575E-07 1.27622360034E-07 1.31509027167E-07 1.35514060173E-07 - 1.39641063780E-07 1.43893752496E-07 1.48275953950E-07 1.52791612336E-07 - 1.57444791960E-07 1.62239680906E-07 1.67180594797E-07 1.72271980682E-07 - 1.77518421040E-07 1.82924637900E-07 1.88495497096E-07 1.94236012642E-07 - 2.00151351246E-07 2.06246836960E-07 2.12527955969E-07 2.19000361534E-07 - 2.25669879075E-07 2.32542511412E-07 2.39624444174E-07 2.46922051359E-07 - 2.54441901075E-07 2.62190761447E-07 2.70175606712E-07 2.78403623491E-07 - 2.86882217261E-07 2.95619019014E-07 3.04621892130E-07 3.13898939449E-07 - 3.23458510564E-07 3.33309209338E-07 3.43459901641E-07 3.53919723333E-07 - 3.64698088483E-07 3.75804697840E-07 3.87249547567E-07 3.99042938229E-07 - 4.11195484068E-07 4.23718122553E-07 4.36622124220E-07 4.49919102817E-07 - 4.63621025752E-07 4.77740224862E-07 4.92289407512E-07 5.07281668026E-07 - 5.22730499471E-07 5.38649805799E-07 5.55053914356E-07 5.71957588775E-07 - 5.89376042260E-07 6.07324951273E-07 6.25820469639E-07 6.44879243085E-07 - 6.64518424210E-07 6.84755687923E-07 7.05609247344E-07 7.27097870189E-07 - 7.49240895657E-07 7.72058251832E-07 7.95570473605E-07 8.19798721156E-07 - 8.44764798985E-07 8.70491175532E-07 8.97001003391E-07 9.24318140135E-07 - 9.52467169779E-07 9.81473424899E-07 1.01136300942E-06 1.04216282209E-06 - 1.07390058069E-06 1.10660484695E-06 1.14030505227E-06 1.17503152416E-06 - 1.21081551352E-06 1.24768922280E-06 1.28568583490E-06 1.32483954303E-06 - 1.36518558151E-06 1.40676025740E-06 1.44960098319E-06 1.49374631042E-06 - 1.53923596438E-06 1.58611087982E-06 1.63441323776E-06 1.68418650340E-06 - 1.73547546526E-06 1.78832627541E-06 1.84278649098E-06 1.89890511691E-06 - 1.95673265004E-06 2.01632112449E-06 2.07772415843E-06 2.14099700232E-06 - 2.20619658854E-06 2.27338158261E-06 2.34261243589E-06 2.41395143994E-06 - 2.48746278252E-06 2.56321260525E-06 2.64126906308E-06 2.72170238556E-06 - 2.80458493992E-06 2.88999129613E-06 2.97799829390E-06 3.06868511172E-06 - 3.16213333802E-06 3.25842704447E-06 3.35765286150E-06 3.45990005617E-06 - 3.56526061229E-06 3.67382931313E-06 3.78570382648E-06 3.90098479243E-06 - 4.01977591373E-06 4.14218404893E-06 4.26831930834E-06 4.39829515288E-06 - 4.53222849599E-06 4.67023980856E-06 4.81245322710E-06 4.95899666516E-06 - 5.11000192818E-06 5.26560483173E-06 5.42594532342E-06 5.59116760852E-06 - 5.76142027928E-06 5.93685644831E-06 6.11763388589E-06 6.30391516153E-06 - 6.49586778975E-06 6.69366438031E-06 6.89748279302E-06 7.10750629721E-06 - 7.32392373598E-06 7.54692969556E-06 7.77672467965E-06 8.01351528913E-06 - 8.25751440721E-06 8.50894139012E-06 8.76802226363E-06 9.03498992550E-06 - 9.31008435407E-06 9.59355282306E-06 9.88565012307E-06 1.01866387895E-05 - 1.04967893377E-05 1.08163805048E-05 1.11456994994E-05 1.14850422579E-05 - 1.18347137100E-05 1.21950280506E-05 1.25663090211E-05 1.29488901986E-05 - 1.33431152938E-05 1.37493384587E-05 1.41679246021E-05 1.45992497161E-05 - 1.50437012113E-05 1.55016782629E-05 1.59735921670E-05 1.64598667068E-05 - 1.69609385316E-05 1.74772575449E-05 1.80092873067E-05 1.85575054453E-05 - 1.91224040837E-05 1.97044902774E-05 2.03042864658E-05 2.09223309373E-05 - 2.15591783078E-05 2.22154000143E-05 2.28915848226E-05 2.35883393507E-05 - 2.43062886074E-05 2.50460765472E-05 2.58083666422E-05 2.65938424702E-05 - 2.74032083212E-05 2.82371898215E-05 2.90965345766E-05 2.99820128329E-05 - 3.08944181599E-05 3.18345681517E-05 3.28033051501E-05 3.38014969888E-05 - 3.48300377598E-05 3.58898486025E-05 3.69818785162E-05 3.81071051968E-05 - 3.92665358976E-05 4.04612083167E-05 4.16921915095E-05 4.29605868286E-05 - 4.42675288911E-05 4.56141865753E-05 4.70017640450E-05 4.84315018058E-05 - 4.99046777907E-05 5.14226084788E-05 5.29866500458E-05 5.45981995487E-05 - 5.62586961449E-05 5.79696223465E-05 5.97325053118E-05 6.15489181738E-05 - 6.34204814071E-05 6.53488642350E-05 6.73357860769E-05 6.93830180375E-05 - 7.14923844389E-05 7.36657643969E-05 7.59050934427E-05 7.82123651908E-05 - 8.05896330545E-05 8.30390120110E-05 8.55626804159E-05 8.81628818702E-05 - 9.08419271393E-05 9.36021961273E-05 9.64461399060E-05 9.93762828016E-05 - 1.02395224540E-04 1.05505642452E-04 1.08710293741E-04 1.12012017809E-04 - 1.15413738658E-04 1.18918467343E-04 1.22529304507E-04 1.26249442976E-04 - 1.30082170428E-04 1.34030872134E-04 1.38099033781E-04 1.42290244354E-04 - 1.46608199116E-04 1.51056702654E-04 1.55639672010E-04 1.60361139901E-04 - 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9.05904498026E-22 4.20414720879E-22 1.92882878721E-22 8.74698629179E-23 - 3.92012462382E-23 1.73597920094E-23 7.59482548428E-24 3.28204081734E-24 - 1.40070320055E-24 5.90263692902E-25 2.45563837631E-25 1.00837121334E-25 - 4.08631763040E-26 1.63386461541E-26 6.44447419075E-27 2.50703365416E-27 - 9.61715023708E-28 - diff --git a/pseudo/H.blyp-vbc.UPF b/pseudo/H.blyp-vbc.UPF deleted file mode 100644 index 3d7bbff0f..000000000 --- a/pseudo/H.blyp-vbc.UPF +++ /dev/null @@ -1,359 +0,0 @@ - -Generated using ld1 code -Author: P. Giannozzi Generation date: 2001 -Info: Hydrogen BLYP 1s1 local VonBarth-Car - 0 The Pseudo was generated with a Non-Relativistic Calculation - 0.00000000000E+00 Local Potential cutoff radius -nl pn l occ Rcut Rcut US E pseu -1S 0 0 1.00 0.94000000000 0.00000000000 0.00000000000 - - - - - 0 Version Number - H Element - NC Norm - Conserving pseudopotential - F Nonlinear Core Correction - SLA LYP B88 BLYP BLYP Exchange-Correlation functional - 1.00000000000 Z valence - 0.00000000000 Total energy - 60.000000 240.00000 Suggested cutoff for wfc and rho - -1 Max angular momentum component - 243 Number of points in mesh - 1 0 Number of Wavefunctions, Number of Projectors - Wavefunctions nl l occ - 1S 0 1.00 - - - - - - 3.35462627903E-04 3.52662164628E-04 3.70743540459E-04 3.89751968253E-04 - 4.09734978980E-04 4.30742540576E-04 4.52827182887E-04 4.76044129022E-04 - 5.00451433441E-04 5.26110127116E-04 5.53084370148E-04 5.81441612194E-04 - 6.11252761130E-04 6.42592360356E-04 6.75538775194E-04 7.10174388843E-04 - 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-Generated using Andrea Dal Corso code (rrkj3) -Author: Andrea Dal Corso Generation date: unknown -Info: H LDA 1s1 RRKJ3 US - 0 The Pseudo was generated with a Non-Relativistic Calculation - 1.10000000000E+00 Local Potential cutoff radius -nl pn l occ Rcut Rcut US E pseu -1S 1 0 1.00 1.10000000000 1.20000000000 0.00000000000 -1S 1 0 0.00 1.10000000000 1.20000000000 0.00000000000 -2P 2 1 0.00 1.10000000000 1.10000000000 0.00000000000 - - - - - 0 Version Number - H Element - US Ultrasoft pseudopotential - F Nonlinear Core Correction - SLA PW PBE PBE PBE Exchange-Correlation functional - 1.00000000000 Z valence - -0.61916649298 Total energy - 0.0000000 0.0000000 Suggested cutoff for wfc and rho - 1 Max angular momentum component - 1061 Number of points in mesh - 1 2 Number of Wavefunctions, Number of Projectors - Wavefunctions nl l occ - 1S 0 1.00 - - - - - - 2.47875217667E-03 2.50366405020E-03 2.52882629223E-03 2.55424141899E-03 - 2.57991197203E-03 2.60584051841E-03 2.63202965101E-03 2.65848198878E-03 - 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9.44090974581E+01 9.46938818436E+01 9.49645400344E+01 9.52205679095E+01 - 9.54614570237E+01 9.56866890862E+01 9.58957335132E+01 9.60880602394E+01 - 9.62631226900E+01 9.64203716807E+01 9.65592472373E+01 9.66791900487E+01 - 9.67796246208E+01 9.68599725971E+01 9.69196542276E+01 9.69580775789E+01 - 9.69746502427E+01 9.69687725850E+01 9.69398442447E+01 9.68872564738E+01 - 9.68104071628E+01 9.67086810032E+01 9.65814677044E+01 9.64281588822E+01 - 9.62481411332E+01 9.60408062361E+01 9.58055449020E+01 9.55417577445E+01 - 9.52488431802E+01 9.49262102695E+01 9.45732709795E+01 9.41894513326E+01 - 9.37741793663E+01 9.33269014885E+01 9.28470743905E+01 9.23341678464E+01 - 9.17876723341E+01 9.12070914047E+01 9.05919494003E+01 8.99417959165E+01 - 8.92562043548E+01 8.85347715081E+01 8.77771229052E+01 8.69829200539E+01 - 8.61518526645E+01 8.52836495281E+01 8.43780790544E+01 8.34349496605E+01 - 8.24541164334E+01 8.14354781774E+01 8.03789941529E+01 7.92846668931E+01 - 7.81525637819E+01 7.69828094310E+01 7.57755964383E+01 7.45311871277E+01 - 7.32499093845E+01 7.19321755099E+01 7.05784717741E+01 6.91893726426E+01 - 6.77655361090E+01 6.63077217535E+01 6.48167734215E+01 6.32936461159E+01 - 6.17393948541E+01 6.01551873058E+01 5.85422995842E+01 5.69021342684E+01 - 5.52362079034E+01 5.35461691646E+01 5.18337927512E+01 5.01009911567E+01 - 4.83498157627E+01 4.65824554497E+01 4.48012478182E+01 4.30086787316E+01 - 4.12073823222E+01 3.94001514580E+01 3.75899304899E+01 3.57798213502E+01 - 3.39730889580E+01 3.21731502330E+01 3.03835903380E+01 2.86081444186E+01 - 2.68507115717E+01 2.51153421207E+01 2.34062370394E+01 2.17277482284E+01 - 2.00843681109E+01 1.84807238095E+01 1.69215711318E+01 1.54117844491E+01 - 1.39563466819E+01 1.25603356109E+01 1.12289092070E+01 9.96729523852E+00 - 8.78076430106E+00 7.67461791215E+00 6.65416278981E+00 5.72468683474E+00 - 4.89143084988E+00 4.15956009657E+00 3.53413442424E+00 3.02006604538E+00 - 2.62208903344E+00 2.34471479195E+00 2.19218648837E+00 2.16843127494E+00 - 2.27701460682E+00 2.52107837368E+00 2.90328801601E+00 3.42577099453E+00 - 4.09005199510E+00 4.89698373614E+00 5.84667967990E+00 6.93843878648E+00 - 8.17066756296E+00 9.54080471617E+00 1.10452381694E+01 1.26792239955E+01 - 1.44368029698E+01 1.63107158785E+01 1.82923229842E+01 2.03715197274E+01 - 2.25366587309E+01 2.47744751149E+01 2.70700122749E+01 2.94065614878E+01 - 3.17656045451E+01 3.41267680900E+01 3.64677914029E+01 3.87645094494E+01 - 4.09908511525E+01 4.31188605790E+01 4.51187449723E+01 4.69589439752E+01 - 4.86062372648E+01 5.00258854264E+01 5.11818074301E+01 5.20368131838E+01 - 5.25528756358E+01 5.26914656407E+01 5.24139437774E+01 5.16820206030E+01 - 5.04582872016E+01 4.87068219183E+01 4.63938787032E+01 4.34886597471E+01 - 3.99641789934E+01 3.57982072033E+01 3.09743194668E+01 2.54830163514E+01 - 1.93229341798E+01 1.25021289817E+01 5.03941277697E+00 -3.03426602873E+00 - -1.16744300044E+01 -2.08217069923E+01 -3.04005291182E+01 -4.03179624979E+01 - -5.04627384450E+01 -6.07045780540E+01 -7.08939248000E+01 -8.08622301769E+01 - -9.04229492259E+01 -9.93734726686E+01 -1.07498226669E+02 -1.14573251140E+02 - -1.20372611522E+02 -1.24677069628E+02 -1.27285526158E+02 -1.28029829366E+02 - -1.26793669137E+02 -1.23536388330E+02 -1.18322701019E+02 -1.11280086984E+02 - -1.02331253145E+02 -9.13296399112E+01 -7.81233050403E+01 -6.25504652418E+01 - -4.44835616164E+01 -2.34005101686E+01 -2.56702845870E+00 2.55461683120E-01 - -2.54225932365E-02 2.52992651484E-03 -2.51782586737E-04 2.50825530197E-05 - -2.53156209926E-06 2.45317629639E-07 -2.03028963340E-08 2.99640281602E-10 - 1.51253894431E-08 - - - 3 Number of nonzero Dij - 1 1 -4.21433600343E-02 - 1 2 -3.00168022536E-02 - 2 2 -2.08411904985E-02 - - - 0 nqf. If not zero, Qij's inside rinner are computed using qfcoef's - 1 1 0 i j (l(j)) - 1.86345478544E-02 Q_int - 3.57843450182E-06 3.65072134542E-06 3.72446838509E-06 3.79970511488E-06 - 3.87646162450E-06 3.95476861131E-06 4.03465739268E-06 4.11615991842E-06 - 4.19930878360E-06 4.28413724153E-06 4.37067921713E-06 4.45896932039E-06 - 4.54904286029E-06 4.64093585884E-06 4.73468506554E-06 4.83032797200E-06 - 4.92790282697E-06 5.02744865162E-06 5.12900525510E-06 5.23261325049E-06 - 5.33831407101E-06 5.44614998654E-06 5.55616412059E-06 5.66840046745E-06 - 5.78290390983E-06 5.89972023673E-06 6.01889616179E-06 6.14047934193E-06 - 6.26451839639E-06 6.39106292615E-06 6.52016353375E-06 6.65187184349E-06 - 6.78624052209E-06 6.92332329969E-06 7.06317499133E-06 7.20585151882E-06 - 7.35140993313E-06 7.49990843712E-06 7.65140640882E-06 7.80596442513E-06 - 7.96364428601E-06 8.12450903917E-06 8.28862300527E-06 8.45605180354E-06 - 8.62686237804E-06 8.80112302439E-06 8.97890341700E-06 9.16027463692E-06 - 9.34530920022E-06 9.53408108693E-06 9.72666577057E-06 9.92314024831E-06 - 1.01235830717E-05 1.03280743779E-05 1.05366959219E-05 1.07495311091E-05 - 1.09666650283E-05 1.11881844861E-05 1.14141780413E-05 1.16447360401E-05 - 1.18799506526E-05 1.21199159091E-05 1.23647277380E-05 1.26144840037E-05 - 1.28692845460E-05 1.31292312198E-05 1.33944279357E-05 1.36649807012E-05 - 1.39409976638E-05 1.42225891530E-05 1.45098677252E-05 1.48029482084E-05 - 1.51019477475E-05 1.54069858518E-05 1.57181844420E-05 1.60356678989E-05 - 1.63595631136E-05 1.66899995373E-05 1.70271092333E-05 1.73710269295E-05 - 1.77218900724E-05 1.80798388815E-05 1.84450164053E-05 1.88175685784E-05 - 1.91976442797E-05 1.95853953915E-05 1.99809768602E-05 2.03845467577E-05 - 2.07962663449E-05 2.12163001356E-05 2.16448159619E-05 2.20819850414E-05 - 2.25279820450E-05 2.29829851669E-05 2.34471761949E-05 2.39207405834E-05 - 2.44038675268E-05 2.48967500351E-05 2.53995850105E-05 2.59125733259E-05 - 2.64359199044E-05 2.69698338017E-05 2.75145282882E-05 2.80702209349E-05 - 2.86371336988E-05 2.92154930122E-05 2.98055298721E-05 3.04074799322E-05 - 3.10215835967E-05 3.16480861155E-05 3.22872376822E-05 3.29392935331E-05 - 3.36045140486E-05 3.42831648569E-05 3.49755169394E-05 3.56818467382E-05 - 3.64024362659E-05 3.71375732177E-05 3.78875510855E-05 3.86526692744E-05 - 3.94332332215E-05 4.02295545170E-05 4.10419510282E-05 4.18707470250E-05 - 4.27162733088E-05 4.35788673439E-05 4.44588733906E-05 4.53566426424E-05 - 4.62725333647E-05 4.72069110370E-05 4.81601484974E-05 4.91326260905E-05 - 5.01247318179E-05 5.11368614918E-05 5.21694188917E-05 5.32228159242E-05 - 5.42974727860E-05 5.53938181298E-05 5.65122892343E-05 5.76533321767E-05 - 5.88174020090E-05 6.00049629383E-05 6.12164885096E-05 6.24524617932E-05 - 6.37133755751E-05 6.49997325522E-05 6.63120455300E-05 6.76508376250E-05 - 6.90166424717E-05 7.04100044321E-05 7.18314788109E-05 7.32816320744E-05 - 7.47610420730E-05 7.62702982696E-05 7.78100019712E-05 7.93807665656E-05 - 8.09832177630E-05 8.26179938418E-05 8.42857458998E-05 8.59871381100E-05 - 8.77228479816E-05 8.94935666262E-05 9.12999990289E-05 9.31428643253E-05 - 9.50228960833E-05 9.69408425912E-05 9.88974671506E-05 1.00893548376E-04 - 1.02929880499E-04 1.05007273680E-04 1.07126554325E-04 1.09288565409E-04 - 1.11494166805E-04 1.13744235621E-04 1.16039666542E-04 1.18381372178E-04 - 1.20770283423E-04 1.23207349818E-04 1.25693539916E-04 1.28229841666E-04 - 1.30817262794E-04 1.33456831197E-04 1.36149595339E-04 1.38896624665E-04 - 1.41699010011E-04 1.44557864031E-04 1.47474321624E-04 1.50449540382E-04 - 1.53484701031E-04 1.56581007893E-04 1.59739689349E-04 1.62961998317E-04 - 1.66249212735E-04 1.69602636053E-04 1.73023597739E-04 1.76513453791E-04 - 1.80073587257E-04 1.83705408772E-04 1.87410357096E-04 1.91189899671E-04 - 1.95045533183E-04 1.98978784137E-04 2.02991209443E-04 2.07084397010E-04 - 2.11259966357E-04 2.15519569231E-04 2.19864890238E-04 2.24297647488E-04 - 2.28819593246E-04 2.33432514606E-04 2.38138234165E-04 2.42938610719E-04 - 2.47835539969E-04 2.52830955242E-04 2.57926828218E-04 2.63125169684E-04 - 2.68428030288E-04 2.73837501317E-04 2.79355715484E-04 2.84984847734E-04 - 2.90727116060E-04 2.96584782338E-04 3.02560153175E-04 3.08655580774E-04 - 3.14873463815E-04 3.21216248351E-04 3.27686428720E-04 3.34286548478E-04 - 3.41019201339E-04 3.47887032148E-04 3.54892737853E-04 3.62039068511E-04 - 3.69328828300E-04 3.76764876557E-04 3.84350128833E-04 3.92087557960E-04 - 3.99980195148E-04 4.08031131097E-04 4.16243517122E-04 4.24620566309E-04 - 4.33165554683E-04 4.41881822404E-04 4.50772774971E-04 4.59841884468E-04 - 4.69092690805E-04 4.78528803008E-04 4.88153900508E-04 4.97971734466E-04 - 5.07986129117E-04 5.18200983136E-04 5.28620271029E-04 5.39248044541E-04 - 5.50088434101E-04 5.61145650276E-04 5.72423985262E-04 5.83927814388E-04 - 5.95661597657E-04 6.07629881301E-04 6.19837299370E-04 6.32288575342E-04 - 6.44988523759E-04 6.57942051892E-04 6.71154161431E-04 6.84629950202E-04 - 6.98374613909E-04 7.12393447907E-04 7.26691848999E-04 7.41275317264E-04 - 7.56149457910E-04 7.71319983155E-04 7.86792714140E-04 8.02573582869E-04 - 8.18668634171E-04 8.35084027705E-04 8.51826039978E-04 8.68901066404E-04 - 8.86315623389E-04 9.04076350441E-04 9.22190012315E-04 9.40663501184E-04 - 9.59503838845E-04 9.78718178944E-04 9.98313809243E-04 1.01829815391E-03 - 1.03867877583E-03 1.05946337897E-03 1.08065981076E-03 1.10227606448E-03 - 1.12432028170E-03 1.14680075479E-03 1.16972592935E-03 1.19310440679E-03 - 1.21694494684E-03 1.24125647016E-03 1.26604806094E-03 1.29132896953E-03 - 1.31710861509E-03 1.34339658830E-03 1.37020265408E-03 1.39753675428E-03 - 1.42540901049E-03 1.45382972683E-03 1.48280939270E-03 1.51235868570E-03 - 1.54248847439E-03 1.57320982124E-03 1.60453398547E-03 1.63647242599E-03 - 1.66903680431E-03 1.70223898748E-03 1.73609105107E-03 1.77060528212E-03 - 1.80579418211E-03 1.84167046998E-03 1.87824708511E-03 1.91553719031E-03 - 1.95355417486E-03 1.99231165750E-03 2.03182348943E-03 2.07210375732E-03 - 2.11316678636E-03 2.15502714317E-03 2.19769963884E-03 2.24119933188E-03 - 2.28554153120E-03 2.33074179899E-03 2.37681595368E-03 2.42378007281E-03 - 2.47165049587E-03 2.52044382713E-03 2.57017693842E-03 2.62086697188E-03 - 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-Generated using "fitcar" code (Von Barth-Car method) -Author: Paolo Giannozzi Generation date: long time ago -Info: automatically converted from PWSCF format - 0 The Pseudo was generated with a Non-Relativistic Calculation - 0.00000000000E+00 Local Potential cutoff radius -nl pn l occ Rcut Rcut US E pseu -1S 0 0 1.00 0.00000000000 0.00000000000 0.00000000000 - - - - - 0 Version Number - H Element - NC Norm - Conserving pseudopotential - F Nonlinear Core Correction - SLA PZ NOGX NOGC PZ Exchange-Correlation functional - 1.00000000000 Z valence - 0.00000000000 Total energy - 0.0000000 0.0000000 Suggested cutoff for wfc and rho - -1 Max angular momentum component - 131 Number of points in mesh - 1 0 Number of Wavefunctions, Number of Projectors - Wavefunctions nl l occ - 1S 0 1.00 - - - - - - 1.83156388887E-02 1.94968961086E-02 2.07543378737E-02 2.20928776651E-02 - 2.35177458560E-02 2.50345101500E-02 2.66490973364E-02 2.83678164497E-02 - 3.01973834223E-02 3.21449473269E-02 3.42181183117E-02 3.64249973374E-02 - 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7.61405872544E-01 8.10512332311E-01 8.62785886629E-01 9.18430795549E-01 - 9.77664492762E-01 1.04071843523E+00 1.10783900759E+00 1.17928848495E+00 - 1.25534605770E+00 1.33630892245E+00 1.42249344335E+00 1.51423638829E+00 - 1.61189624482E+00 1.71585462097E+00 1.82651773633E+00 1.94431800944E+00 - 2.06971574742E+00 2.20320094466E+00 2.34529519748E+00 2.49655374224E+00 - 2.65756762500E+00 2.82896601102E+00 3.01141864319E+00 3.20563845916E+00 - 3.41238437707E+00 3.63246426109E+00 3.86673807815E+00 - - - - - - -1.28520734427E+01 -1.28477738461E+01 -1.28429043374E+01 -1.28373897623E+01 - -1.28311451659E+01 -1.28240745458E+01 -1.28160694557E+01 -1.28070074434E+01 - -1.27967503082E+01 -1.27851421602E+01 -1.27720072639E+01 -1.27571476510E+01 - -1.27403404858E+01 -1.27213351692E+01 -1.26998501721E+01 -1.26755695914E+01 - -1.26481394325E+01 -1.26171636282E+01 -1.25821998225E+01 -1.25427549619E+01 - -1.24982807663E+01 -1.24481691770E+01 -1.23917479276E+01 -1.23282764256E+01 - -1.22569422046E+01 -1.21768582750E+01 -1.20870617994E+01 -1.19865146239E+01 - 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-7.35758882343E-01 -6.91181505154E-01 -6.49304934717E-01 -6.09965537422E-01 - -5.73009593720E-01 -5.38292697458E-01 -5.05679191609E-01 -4.75041638191E-01 - -4.46260320297E-01 -4.19222774302E-01 -3.93823350408E-01 -3.69962799815E-01 - -3.47547886901E-01 -3.26491024908E-01 -3.06709933690E-01 -2.88127318203E-01 - -2.70670566473E-01 -2.54271465864E-01 -2.38865936533E-01 -2.24393781041E-01 - -2.10798449124E-01 -1.98026816728E-01 -1.86028978421E-01 -1.74758052391E-01 - -1.64169997248E-01 -1.54223439937E-01 -1.44879514069E-01 -1.36101708050E-01 - -1.27855722413E-01 -1.20109335791E-01 -1.12832279008E-01 -1.05996116807E-01 - -9.95741367357E-02 -9.35412447679E-02 -8.78738672468E-02 -8.25498587716E-02 - -7.75484156634E-02 -7.28499946747E-02 -6.84362366233E-02 -6.42898946538E-02 - -6.03947668446E-02 -5.67356328994E-02 -5.32981946727E-02 -5.00690202999E-02 - -4.70354917120E-02 -4.41857553301E-02 -4.15086757474E-02 -3.89937922172E-02 - -3.66312777775E-02 -3.44119008517E-02 -3.23269891763E-02 - - - - - - 0 Number of nonzero Dij - - - - - -1S 0 1.00 Wavefunction - 2.88417980000E-02 3.06992250000E-02 3.26758880000E-02 3.47793630000E-02 - 3.70176890000E-02 3.93993980000E-02 4.19335360000E-02 4.46296930000E-02 - 4.74980260000E-02 5.05492900000E-02 5.37948600000E-02 5.72467610000E-02 - 6.09176880000E-02 6.48210330000E-02 6.89709010000E-02 7.33821290000E-02 - 7.80702990000E-02 8.30517390000E-02 8.83435240000E-02 9.39634680000E-02 - 9.99300930000E-02 1.06262600000E-01 1.12980800000E-01 1.20105060000E-01 - 1.27656180000E-01 1.35655270000E-01 1.44123610000E-01 1.53082380000E-01 - 1.62552520000E-01 1.72554300000E-01 1.83107100000E-01 1.94228900000E-01 - 2.05935850000E-01 2.18241720000E-01 2.31157310000E-01 2.44689750000E-01 - 2.58841850000E-01 2.73611310000E-01 2.88989960000E-01 3.04963070000E-01 - 3.21508570000E-01 3.38596550000E-01 3.56188710000E-01 3.74238100000E-01 - 3.92689030000E-01 4.11477200000E-01 4.30530040000E-01 4.49767230000E-01 - 4.69101320000E-01 4.88438290000E-01 5.07678040000E-01 5.26714510000E-01 - 5.45435510000E-01 5.63722120000E-01 5.81447800000E-01 5.98477370000E-01 - 6.14666190000E-01 6.29859740000E-01 6.43894030000E-01 6.56596810000E-01 - 6.67789700000E-01 6.77290980000E-01 6.84919040000E-01 6.90496050000E-01 - 6.93851860000E-01 6.94828030000E-01 6.93282060000E-01 6.89091610000E-01 - 6.82158800000E-01 6.72414560000E-01 6.59822730000E-01 6.44383970000E-01 - 6.26139280000E-01 6.05172840000E-01 5.81614290000E-01 5.55639920000E-01 - 5.27472870000E-01 4.97381950000E-01 4.65679080000E-01 4.32715040000E-01 - 3.98873460000E-01 3.64563110000E-01 3.30208380000E-01 2.96238340000E-01 - 2.63074440000E-01 2.31117590000E-01 2.00735080000E-01 1.72248160000E-01 - 1.45921080000E-01 1.21952430000E-01 1.00469460000E-01 8.15259110000E-02 - 6.51037310000E-02 5.11184740000E-02 3.94280920000E-02 2.98443810000E-02 - 2.21461340000E-02 1.60929310000E-02 1.14384770000E-02 7.94251530000E-03 - 5.38057890000E-03 3.55111180000E-03 2.27982720000E-03 1.42143930000E-03 - 8.59150620000E-04 5.02420710000E-04 2.83624610000E-04 1.54298730000E-04 - 8.07158740000E-05 4.05091800000E-05 1.94783590000E-05 9.00917540000E-06 - 4.14767900000E-06 1.81282520000E-06 7.49686700000E-07 2.92297650000E-07 - 1.07038760000E-07 3.66664760000E-08 1.16987270000E-08 3.46064980000E-09 - 9.44509430000E-10 2.36607150000E-10 5.41028540000E-11 1.12260320000E-11 - 2.10050760000E-12 3.52060130000E-13 5.24831520000E-14 6.90637980000E-15 - 7.95818150000E-16 7.96141140000E-17 6.85203010000E-18 - - - - - 8.31849311873E-04 9.42442415601E-04 1.06771365659E-03 1.20960409069E-03 - 1.37030929890E-03 1.55231256276E-03 1.75842144146E-03 1.99180949727E-03 - 2.25606247390E-03 2.55523071950E-03 2.89388696242E-03 3.27719164499E-03 - 3.71096471127E-03 4.20176631919E-03 4.75698518475E-03 5.38493685657E-03 - 6.09497158595E-03 6.89759135092E-03 7.80457823274E-03 8.82913331859E-03 - 9.98602348699E-03 1.12917401588E-02 1.27646611686E-02 1.44252254376E-02 - 1.62961002922E-02 1.84023522788E-02 2.07716149594E-02 2.34342150665E-02 - 2.64233217584E-02 2.97749864485E-02 3.35282100704E-02 3.77248655952E-02 - 4.24095743152E-02 4.76294483486E-02 5.34337019664E-02 5.98730737551E-02 - 6.69991033114E-02 7.48631489599E-02 8.35151969808E-02 9.30024740638E-02 - 1.03367760583E-01 1.14647623672E-01 1.26870397131E-01 1.40054155492E-01 - 1.54204674282E-01 1.69313486120E-01 1.85356115342E-01 2.02290561182E-01 - 2.20056048426E-01 2.38571963138E-01 2.57736992298E-01 2.77428175045E-01 - 2.97499895569E-01 3.17782628577E-01 3.38081544125E-01 3.58175162402E-01 - 3.77814525129E-01 3.96723292073E-01 4.14599521870E-01 4.31119370902E-01 - 4.45943083426E-01 4.58723071589E-01 4.69114091355E-01 4.76784795066E-01 - 4.81430403625E-01 4.82785991274E-01 4.80640014718E-01 4.74847246972E-01 - 4.65340628417E-01 4.52141340500E-01 4.35366035025E-01 4.15230700793E-01 - 3.92050397959E-01 3.66234166274E-01 3.38275182332E-01 3.08735720698E-01 - 2.78227628586E-01 2.47388804186E-01 2.16857005550E-01 1.87242305842E-01 - 1.59100037092E-01 1.32906261173E-01 1.09037574222E-01 8.77571540860E-02 - 6.92081609813E-02 5.34153404074E-02 4.02945723426E-02 2.96694286234E-02 - 2.12929615884E-02 1.48723951829E-02 1.00941123927E-02 6.64647416438E-03 - 4.23849579012E-03 2.61309838409E-03 1.55457443876E-03 8.90687077273E-04 - 4.90451251146E-04 2.58982428171E-04 1.30838756080E-04 6.30835492907E-05 - 2.89506292991E-05 1.26103950161E-05 5.19761206186E-06 2.02048968358E-06 - 7.38139787846E-07 2.52426569837E-07 8.04429193977E-08 2.38080980796E-08 - 6.51505231558E-09 1.64099366427E-09 3.79406469333E-10 8.11652413880E-11 - 1.72032410870E-11 3.28633520576E-12 5.62030148157E-13 8.54379161955E-14 - 1.14572961423E-14 1.34443046226E-15 1.36860213421E-16 1.19760970382E-17 - 8.92098063359E-19 5.59829434311E-20 2.92711881095E-21 1.26023794465E-22 - 4.41213217766E-24 1.23946335136E-25 2.75448124386E-27 4.76980819418E-29 - 6.33326527869E-31 6.33840714800E-33 4.69503164913E-35 - diff --git a/pseudo/H.tpss-mt.UPF b/pseudo/H.tpss-mt.UPF deleted file mode 100644 index 851811b42..000000000 --- a/pseudo/H.tpss-mt.UPF +++ /dev/null @@ -1,1633 +0,0 @@ - -Generated using modified version of ld1 code for metaGGA -Author: Xiaofei Wang/Carlo Sbraccia Generation date: 2005 -Info: automatically converted from PWSCF format - 0 The Pseudo was generated with a Non-Relativistic Calculation -nl pn l occ Rcut Rcut US E pseu -1S 0 0 1.00 0.00000000000 0.00000000000 0.00000000000 - - - - - 0 Version Number - H Element - NC Norm - Conserving pseudopotential - F Nonlinear Core Correction - SLA PW TPSS TPSS META Exchange-Correlation functional - 1.00000000000 Z valence - 0.00000000000 Total energy - 0.0000000 0.0000000 Suggested cutoff for wfc and rho - -1 Max angular momentum component - 1263 Number of points in mesh - 1 0 Number of Wavefunctions, Number of Projectors - Wavefunctions nl l occ - 1S 0 1.00 - - - - - - 2.47875217667E-03 2.49866172609E-03 2.51873119072E-03 2.53896185501E-03 - 2.55935501372E-03 2.57991197203E-03 2.60063404558E-03 2.62152256060E-03 - 2.64257885396E-03 2.66380427326E-03 2.68520017695E-03 2.70676793437E-03 - 2.72850892586E-03 2.75042454285E-03 2.77251618795E-03 2.79478527504E-03 - 2.81723322933E-03 2.83986148752E-03 2.86267149780E-03 2.88566472004E-03 - 2.90884262581E-03 2.93220669850E-03 2.95575843342E-03 2.97949933789E-03 - 3.00343093133E-03 3.02755474538E-03 3.05187232396E-03 3.07638522341E-03 - 3.10109501257E-03 3.12600327287E-03 3.15111159844E-03 3.17642159624E-03 - 3.20193488610E-03 3.22765310088E-03 3.25357788656E-03 3.27971090234E-03 - 3.30605382074E-03 3.33260832771E-03 3.35937612275E-03 3.38635891901E-03 - 3.41355844340E-03 3.44097643669E-03 3.46861465364E-03 3.49647486312E-03 - 3.52455884819E-03 3.55286840622E-03 3.58140534905E-03 3.61017150303E-03 - 3.63916870923E-03 3.66839882347E-03 3.69786371648E-03 3.72756527404E-03 - 3.75750539704E-03 3.78768600167E-03 3.81810901950E-03 3.84877639761E-03 - 3.87969009872E-03 3.91085210133E-03 3.94226439980E-03 3.97392900454E-03 - 4.00584794209E-03 4.03802325528E-03 4.07045700333E-03 4.10315126203E-03 - 4.13610812380E-03 4.16932969790E-03 4.20281811053E-03 4.23657550496E-03 - 4.27060404166E-03 4.30490589847E-03 4.33948327074E-03 4.37433837141E-03 - 4.40947343124E-03 4.44489069887E-03 4.48059244102E-03 4.51658094261E-03 - 4.55285850693E-03 4.58942745575E-03 4.62629012949E-03 4.66344888738E-03 - 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- 0 Number of nonzero Dij - - - - - -1S 0 1.00 Wavefunction - 3.75942960000E-03 3.78962530000E-03 3.82006340000E-03 3.85074610000E-03 - 3.88167520000E-03 3.91285270000E-03 3.94428060000E-03 3.97596090000E-03 - 4.00789570000E-03 4.04008690000E-03 4.07253680000E-03 4.10524720000E-03 - 4.13822040000E-03 4.17145840000E-03 4.20496330000E-03 4.23873740000E-03 - 4.27278270000E-03 4.30710150000E-03 4.34169590000E-03 4.37656810000E-03 - 4.41172040000E-03 4.44715510000E-03 4.48287440000E-03 4.51888050000E-03 - 4.55517580000E-03 4.59176270000E-03 4.62864330000E-03 4.66582020000E-03 - 4.70329570000E-03 4.74107220000E-03 4.77915210000E-03 4.81753780000E-03 - 4.85623180000E-03 4.89523660000E-03 4.93455470000E-03 4.97418850000E-03 - 5.01414070000E-03 5.05441370000E-03 5.09501020000E-03 5.13593280000E-03 - 5.17718400000E-03 5.21876650000E-03 5.26068300000E-03 5.30293620000E-03 - 5.34552870000E-03 5.38846320000E-03 5.43174260000E-03 5.47536960000E-03 - 5.51934700000E-03 5.56367760000E-03 5.60836420000E-03 5.65340970000E-03 - 5.69881700000E-03 5.74458900000E-03 5.79072850000E-03 5.83723870000E-03 - 5.88412240000E-03 5.93138260000E-03 5.97902240000E-03 6.02704470000E-03 - 6.07545280000E-03 6.12424960000E-03 6.17343840000E-03 6.22302220000E-03 - 6.27300420000E-03 6.32338760000E-03 6.37417560000E-03 6.42537160000E-03 - 6.47697870000E-03 6.52900020000E-03 6.58143960000E-03 6.63430010000E-03 - 6.68758510000E-03 6.74129810000E-03 6.79544240000E-03 6.85002160000E-03 - 6.90503910000E-03 6.96049850000E-03 7.01640320000E-03 7.07275690000E-03 - 7.12956320000E-03 7.18682570000E-03 7.24454800000E-03 7.30273390000E-03 - 7.36138710000E-03 7.42051140000E-03 7.48011040000E-03 7.54018810000E-03 - 7.60074830000E-03 7.66179480000E-03 7.72333150000E-03 7.78536250000E-03 - 7.84789150000E-03 7.91092280000E-03 7.97446020000E-03 8.03850790000E-03 - 8.10306990000E-03 8.16815030000E-03 8.23375350000E-03 8.29988340000E-03 - 8.36654440000E-03 8.43374070000E-03 8.50147660000E-03 8.56975650000E-03 - 8.63858470000E-03 8.70796560000E-03 8.77790370000E-03 8.84840340000E-03 - 8.91946920000E-03 8.99110580000E-03 9.06331750000E-03 9.13610920000E-03 - 9.20948530000E-03 9.28345070000E-03 9.35801010000E-03 9.43316810000E-03 - 9.50892970000E-03 9.58529970000E-03 9.66228290000E-03 9.73988430000E-03 - 9.81810880000E-03 9.89696140000E-03 9.97644720000E-03 1.00565710000E-02 - 1.01373390000E-02 1.02187550000E-02 1.03008250000E-02 1.03835530000E-02 - 1.04669460000E-02 1.05510090000E-02 1.06357470000E-02 1.07211650000E-02 - 1.08072680000E-02 1.08940640000E-02 1.09815560000E-02 1.10697500000E-02 - 1.11586530000E-02 1.12482700000E-02 1.13386060000E-02 1.14296680000E-02 - 1.15214600000E-02 1.16139900000E-02 1.17072620000E-02 1.18012840000E-02 - 1.18960600000E-02 1.19915970000E-02 1.20879020000E-02 1.21849790000E-02 - 1.22828360000E-02 1.23814790000E-02 1.24809130000E-02 1.25811460000E-02 - 1.26821840000E-02 1.27840330000E-02 1.28866990000E-02 1.29901900000E-02 - 1.30945110000E-02 1.31996700000E-02 1.33056740000E-02 1.34125280000E-02 - 1.35202400000E-02 1.36288170000E-02 1.37382650000E-02 1.38485920000E-02 - 1.39598050000E-02 1.40719110000E-02 1.41849160000E-02 1.42988290000E-02 - 1.44136560000E-02 1.45294050000E-02 1.46460830000E-02 1.47636970000E-02 - 1.48822560000E-02 1.50017660000E-02 1.51222360000E-02 1.52436720000E-02 - 1.53660840000E-02 1.54894780000E-02 1.56138620000E-02 1.57392450000E-02 - 1.58656340000E-02 1.59930370000E-02 1.61214630000E-02 1.62509200000E-02 - 1.63814160000E-02 1.65129600000E-02 1.66455590000E-02 1.67792220000E-02 - 1.69139580000E-02 1.70497750000E-02 1.71866820000E-02 1.73246880000E-02 - 1.74638020000E-02 1.76040320000E-02 1.77453870000E-02 1.78878770000E-02 - 1.80315100000E-02 1.81762960000E-02 1.83222430000E-02 1.84693620000E-02 - 1.86176610000E-02 1.87671510000E-02 1.89178390000E-02 1.90697370000E-02 - 1.92228540000E-02 1.93771990000E-02 1.95327830000E-02 1.96896150000E-02 - 1.98477050000E-02 2.00070640000E-02 2.01677010000E-02 2.03296270000E-02 - 2.04928510000E-02 2.06573860000E-02 2.08232400000E-02 2.09904250000E-02 - 2.11589510000E-02 2.13288290000E-02 2.15000700000E-02 2.16726840000E-02 - 2.18466830000E-02 2.20220780000E-02 2.21988790000E-02 2.23770990000E-02 - 2.25567480000E-02 2.27378370000E-02 2.29203800000E-02 2.31043860000E-02 - 2.32898680000E-02 2.34768370000E-02 2.36653060000E-02 2.38552860000E-02 - 2.40467900000E-02 2.42398300000E-02 2.44344170000E-02 2.46305640000E-02 - 2.48282850000E-02 2.50275910000E-02 2.52284940000E-02 2.54310090000E-02 - 2.56351470000E-02 2.58409210000E-02 2.60483460000E-02 2.62574330000E-02 - 2.64681960000E-02 2.66806490000E-02 2.68948050000E-02 2.71106770000E-02 - 2.73282800000E-02 2.75476260000E-02 2.77687310000E-02 2.79916080000E-02 - 2.82162710000E-02 2.84427340000E-02 2.86710130000E-02 2.89011200000E-02 - 2.91330710000E-02 2.93668810000E-02 2.96025650000E-02 2.98401360000E-02 - 3.00796110000E-02 3.03210050000E-02 3.05643320000E-02 3.08096090000E-02 - 3.10568500000E-02 3.13060720000E-02 3.15572900000E-02 3.18105200000E-02 - 3.20657780000E-02 3.23230800000E-02 3.25824430000E-02 3.28438830000E-02 - 3.31074170000E-02 3.33730600000E-02 3.36408300000E-02 3.39107450000E-02 - 3.41828200000E-02 3.44570730000E-02 3.47335220000E-02 3.50121830000E-02 - 3.52930750000E-02 3.55762150000E-02 3.58616210000E-02 3.61493110000E-02 - 3.64393040000E-02 3.67316160000E-02 3.70262680000E-02 3.73232770000E-02 - 3.76226620000E-02 3.79244420000E-02 3.82286370000E-02 3.85352640000E-02 - 3.88443440000E-02 3.91558960000E-02 3.94699390000E-02 3.97864930000E-02 - 4.01055790000E-02 4.04272160000E-02 4.07514240000E-02 4.10782240000E-02 - 4.14076360000E-02 4.17396820000E-02 4.20743810000E-02 4.24117540000E-02 - 4.27518240000E-02 4.30946110000E-02 4.34401370000E-02 4.37884230000E-02 - 4.41394920000E-02 4.44933640000E-02 4.48500630000E-02 4.52096100000E-02 - 4.55720290000E-02 4.59373410000E-02 4.63055700000E-02 4.66767390000E-02 - 4.70508700000E-02 4.74279880000E-02 4.78081150000E-02 4.81912750000E-02 - 4.85774930000E-02 4.89667920000E-02 4.93591960000E-02 4.97547300000E-02 - 5.01534190000E-02 5.05552880000E-02 5.09603600000E-02 5.13686620000E-02 - 5.17802190000E-02 5.21950570000E-02 5.26132000000E-02 5.30346760000E-02 - 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1.29499421842E-01 1.38263854184E-01 1.47674017723E-01 1.57786459243E-01 - 1.68663859313E-01 1.80375632517E-01 1.92998686954E-01 2.06618089273E-01 - 2.21327632915E-01 2.37230344440E-01 2.54438649787E-01 2.73074138147E-01 - 2.93266663351E-01 3.15152375928E-01 3.38870336894E-01 3.64557057342E-01 - 3.92338255825E-01 4.22316698427E-01 4.54555271022E-01 4.89053703907E-01 - 5.25717793262E-01 5.64320116918E-01 6.04451728526E-01 6.45465953082E-01 - 6.86417409871E-01 7.26003345171E-01 7.62518564597E-01 7.93841574750E-01 - 8.17474219323E-01 8.30661312782E-01 8.30611751572E-01 8.14831714007E-01 - 7.81554199222E-01 7.30210291902E-01 6.61846309809E-01 5.79359411335E-01 - 4.87425116082E-01 3.92039535209E-01 2.99699467961E-01 2.16368110828E-01 - 1.46478870049E-01 9.22611567022E-02 5.35959423413E-02 2.84373285262E-02 - 1.36323149500E-02 5.83285712008E-03 2.19715785487E-03 7.17403407438E-04 - 1.99494907634E-04 4.63087068473E-05 8.77113744668E-06 1.32084573879E-06 - 1.53549583172E-07 1.33256777166E-08 8.31035918253E-10 3.56615961806E-11 - 1.00222393182E-12 1.74346145521E-14 1.81899282303E-16 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 - - - 2 1 Beta L - 142 - 9.43234354425E-07 1.06882490804E-06 1.21113778961E-06 1.37239954024E-06 - 1.55513317758E-06 1.76219778236E-06 1.99683300370E-06 2.26270992983E-06 - 2.56398842089E-06 2.90538230257E-06 3.29223304783E-06 3.73059334566E-06 - 4.22732195601E-06 4.79019086453E-06 5.42800690823E-06 6.15075009193E-06 - 6.96972883897E-06 7.89775820623E-06 8.94935846391E-06 1.01409851829E-05 - 1.14912849061E-05 1.30213875018E-05 1.47552361745E-05 1.67199643082E-05 - 1.89463186784E-05 2.14691420751E-05 2.43279182586E-05 2.75673903782E-05 - 3.12382639923E-05 3.53979990932E-05 4.01117119528E-05 4.54531970188E-05 - 5.15060858748E-05 5.83651492205E-05 6.61377989955E-05 7.49457750187E-05 - 8.49270367600E-05 9.62379475112E-05 1.09055750594E-04 1.23581314265E-04 - 1.40042344012E-04 1.58696942964E-04 1.79837690800E-04 2.03796267358E-04 - 2.30948710407E-04 2.61721359191E-04 2.96597618313E-04 3.36125658423E-04 - 3.80927133126E-04 4.31707109235E-04 4.89265356918E-04 5.54509192801E-04 - 6.28468092387E-04 7.12310239966E-04 8.07361764974E-04 9.15127915333E-04 - 1.03731817039E-03 1.17587400084E-03 1.33300142675E-03 1.51120745202E-03 - 1.71334227806E-03 1.94264763254E-03 2.20281211305E-03 2.49803438570E-03 - 2.83309652680E-03 3.21344766551E-03 3.64530070278E-03 4.13574348015E-03 - 4.69286707531E-03 5.32591344128E-03 6.04544566200E-03 6.86354519276E-03 - 7.79403578327E-03 8.85274399938E-03 1.00577945733E-02 1.14299491053E-02 - 1.29929870973E-02 1.47741346077E-02 1.68045361710E-02 1.91197719164E-02 - 2.17604035123E-02 2.47725290858E-02 2.82083229818E-02 3.21265013477E-02 - 3.65926356671E-02 4.16792160537E-02 4.74652954348E-02 5.40355156087E-02 - 6.14782538144E-02 6.98825221285E-02 7.93332422422E-02 8.99044671695E-02 - 1.01650031205E-01 1.14591359884E-01 1.28702190719E-01 1.43890542542E-01 - 1.59978758142E-01 1.76683354003E-01 1.93597636366E-01 2.10180912972E-01 - 2.25759280870E-01 2.39542910230E-01 2.50663839674E-01 2.58235601191E-01 - 2.61432061649E-01 2.59578170094E-01 2.52241950223E-01 2.39315523487E-01 - 2.21075066977E-01 1.98211913862E-01 1.71827336778E-01 1.43379587992E-01 - 1.14568681053E-01 8.71505606420E-02 6.26963689799E-02 4.23473846958E-02 - 2.66409288528E-02 1.54729087370E-02 8.21513933110E-03 3.94331127198E-03 - 1.68982836950E-03 6.37257140641E-04 2.08022946332E-04 5.76729948225E-05 - 1.32839261083E-05 2.47735380489E-06 3.62832674919E-07 4.02158775467E-08 - 3.21833620035E-09 1.74171974086E-10 5.70361875407E-12 8.27330028841E-14 - -6.94814905611E-16 -3.53165519051E-17 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 - - - 2 Number of nonzero Dij - 1 1 6.43624460817E+00 - 2 2 2.41150310849E+01 - - - - - -3S 0 2.00 Wavefunction - 9.66001900000E-05 1.02830440000E-04 1.09462510000E-04 1.16522340000E-04 - 1.24037510000E-04 1.32037390000E-04 1.40553250000E-04 1.49618370000E-04 - 1.59268180000E-04 1.69540410000E-04 1.80475200000E-04 1.92115310000E-04 - 2.04506230000E-04 2.17696410000E-04 2.31737410000E-04 2.46684150000E-04 - 2.62595080000E-04 2.79532400000E-04 2.97562380000E-04 3.16755540000E-04 - 3.37186970000E-04 3.58936620000E-04 3.82089620000E-04 4.06736590000E-04 - 4.32974040000E-04 4.60904740000E-04 4.90638100000E-04 5.22290660000E-04 - 5.55986520000E-04 5.91857840000E-04 6.30045400000E-04 6.70699140000E-04 - 7.13978810000E-04 7.60054580000E-04 8.09107780000E-04 8.61331630000E-04 - 9.16932050000E-04 9.76128570000E-04 1.03915520000E-03 1.10626150000E-03 - 1.17771360000E-03 1.25379550000E-03 1.33481030000E-03 1.42108140000E-03 - 1.51295430000E-03 1.61079800000E-03 1.71500720000E-03 1.82600350000E-03 - 1.94423860000E-03 2.07019560000E-03 2.20439260000E-03 2.34738510000E-03 - 2.49976920000E-03 2.66218560000E-03 2.83532360000E-03 3.01992540000E-03 - 3.21679190000E-03 3.42678810000E-03 3.65085020000E-03 3.88999320000E-03 - 4.14531990000E-03 4.41803090000E-03 4.70943700000E-03 5.02097250000E-03 - 5.35421170000E-03 5.71088730000E-03 6.09291280000E-03 6.50240860000E-03 - 6.94173220000E-03 7.41351460000E-03 7.92070330000E-03 8.46661330000E-03 - 9.05498780000E-03 9.69007020000E-03 1.03766910000E-02 1.11203700000E-02 - 1.19274430000E-02 1.28052050000E-02 1.37620930000E-02 1.48078990000E-02 - 1.59540240000E-02 1.72137900000E-02 1.86028090000E-02 2.01394290000E-02 - 2.18452700000E-02 2.37458610000E-02 2.58714040000E-02 2.82576810000E-02 - 3.09471300000E-02 3.39900970000E-02 3.74463040000E-02 4.13865190000E-02 - 4.58944320000E-02 5.10687090000E-02 5.70251380000E-02 6.38987420000E-02 - 7.18456150000E-02 8.10441530000E-02 9.16951340000E-02 1.04019970000E-01 - 1.18256160000E-01 1.34648950000E-01 1.53437860000E-01 1.74837100000E-01 - 1.99009350000E-01 2.26033160000E-01 2.55865940000E-01 2.88306480000E-01 - 3.22963120000E-01 3.59235010000E-01 3.96314250000E-01 4.33214160000E-01 - 4.68824010000E-01 5.01984560000E-01 5.31572170000E-01 5.56577040000E-01 - 5.76162420000E-01 5.89698460000E-01 5.96771990000E-01 5.97179900000E-01 - 5.90915750000E-01 5.78156380000E-01 5.59250680000E-01 5.34708940000E-01 - 5.05189450000E-01 4.71479660000E-01 4.34471170000E-01 3.95128600000E-01 - 3.54453850000E-01 3.13447200000E-01 2.73067180000E-01 2.34191600000E-01 - 1.97582060000E-01 1.63854860000E-01 1.33460630000E-01 1.06674780000E-01 - 8.35996550000E-02 6.41780930000E-02 4.82168210000E-02 3.54169610000E-02 - 2.54082300000E-02 1.77832280000E-02 1.21285920000E-02 8.05055950000E-03 - 5.19356170000E-03 3.25150170000E-03 1.97232030000E-03 1.15708440000E-03 - 6.55163210000E-04 3.57138940000E-04 1.87167410000E-04 9.40834730000E-05 - 4.52389730000E-05 2.07480100000E-05 9.04832550000E-06 3.73990560000E-06 - 1.45991410000E-06 5.36208430000E-07 1.84555120000E-07 5.92678490000E-08 - 1.76758300000E-08 4.87093110000E-09 1.23368280000E-09 2.86501050000E-10 - 6.58098000000E-11 1.37213210000E-11 2.58064710000E-12 4.34910690000E-13 - 6.52131960000E-14 8.63498790000E-15 1.00160090000E-15 -3P 1 0.00 Wavefunction - 1.95636530000E-07 2.21685250000E-07 2.51202330000E-07 2.84649570000E-07 - 3.22550260000E-07 3.65497390000E-07 4.14162880000E-07 4.69308130000E-07 - 5.31795910000E-07 6.02603880000E-07 6.82839870000E-07 7.73759210000E-07 - 8.76784400000E-07 9.93527330000E-07 1.12581450000E-06 1.27571570000E-06 - 1.44557620000E-06 1.63805370000E-06 1.85615950000E-06 2.10330620000E-06 - 2.38336070000E-06 2.70070480000E-06 3.06030360000E-06 3.46778360000E-06 - 3.92952040000E-06 4.45273870000E-06 5.04562520000E-06 5.71745670000E-06 - 6.47874570000E-06 7.34140440000E-06 8.31893140000E-06 9.42662320000E-06 - 1.06818140000E-05 1.21041450000E-05 1.37158750000E-05 1.55422290000E-05 - 1.76117890000E-05 1.99569450000E-05 2.26144060000E-05 2.56257660000E-05 - 2.90381660000E-05 3.29050270000E-05 3.72868890000E-05 4.22523610000E-05 - 4.78792000000E-05 5.42555290000E-05 6.14812210000E-05 6.96694720000E-05 - 7.89485780000E-05 8.94639550000E-05 1.01380430000E-04 1.14884840000E-04 - 1.30188980000E-04 1.47532930000E-04 1.67188910000E-04 1.89465500000E-04 - 2.14712630000E-04 2.43327060000E-04 2.75758780000E-04 3.12518120000E-04 - 3.54183940000E-04 4.01412940000E-04 4.54950240000E-04 5.15641360000E-04 - 5.84446020000E-04 6.62453730000E-04 7.50901670000E-04 8.51195060000E-04 - 9.64930480000E-04 1.09392250000E-03 1.24023420000E-03 1.40621240000E-03 - 1.59452750000E-03 1.80822000000E-03 2.05075350000E-03 2.32607630000E-03 - 2.63869210000E-03 2.99374210000E-03 3.39709960000E-03 3.85548060000E-03 - 4.37657180000E-03 4.96917900000E-03 5.64340120000E-03 6.41083300000E-03 - 7.28479990000E-03 8.28063450000E-03 9.41599690000E-03 1.07112480000E-02 - 1.21898850000E-02 1.38790410000E-02 1.58100610000E-02 1.80191640000E-02 - 2.05481800000E-02 2.34453790000E-02 2.67663620000E-02 3.05750090000E-02 - 3.49444310000E-02 3.99578500000E-02 4.57093240000E-02 5.23041290000E-02 - 5.98586110000E-02 6.84992030000E-02 7.83602640000E-02 8.95803130000E-02 - 1.02296230000E-01 1.16635000000E-01 1.32702830000E-01 1.50571620000E-01 - 1.70263430000E-01 1.91734150000E-01 2.14858420000E-01 2.39418260000E-01 - 2.65098370000E-01 2.91490260000E-01 3.18106340000E-01 3.44402640000E-01 - 3.69806930000E-01 3.93747430000E-01 4.15677320000E-01 4.35092170000E-01 - 4.51540000000E-01 4.64626380000E-01 4.74017820000E-01 4.79446120000E-01 - 4.80715150000E-01 4.77709330000E-01 4.70402960000E-01 4.58868680000E-01 - 4.43283830000E-01 4.23933540000E-01 4.01209170000E-01 3.75601130000E-01 - 3.47685350000E-01 3.18103220000E-01 2.87535790000E-01 2.56673840000E-01 - 2.26186070000E-01 1.96688340000E-01 1.68716680000E-01 1.42706560000E-01 - 1.18980110000E-01 9.77418420000E-02 7.90825890000E-02 6.29904160000E-02 - 4.93665930000E-02 3.80445770000E-02 2.88099050000E-02 2.14192700000E-02 - 1.56174590000E-02 1.11529120000E-02 7.80101380000E-03 5.33805090000E-03 - 3.56816810000E-03 2.32627190000E-03 1.47674960000E-03 9.11207430000E-04 - 5.45475840000E-04 3.16164730000E-04 1.77054540000E-04 9.55813330000E-05 - 4.96208920000E-05 2.47096450000E-05 1.17703900000E-05 5.34774910000E-06 - 2.31023330000E-06 9.45807630000E-07 3.65655650000E-07 1.32995290000E-07 - 4.53458230000E-08 1.45043280000E-08 4.59577300000E-09 - - - - - 1.86631934161E-08 2.11481987812E-08 2.39640821910E-08 2.71549114382E-08 - 3.07706077740E-08 3.48677447160E-08 3.95104321711E-08 4.47713132829E-08 - 5.07327063210E-08 5.74879012459E-08 6.51425956301E-08 7.38165846728E-08 - 8.36455962176E-08 9.47834538538E-08 1.07404454387E-07 1.21706139722E-07 - 1.37912352080E-07 1.56276725300E-07 1.77086739983E-07 2.00668144241E-07 - 2.27390105476E-07 2.57670994354E-07 2.91984955423E-07 3.30869307290E-07 - 3.74933038628E-07 4.24866358709E-07 4.81451490343E-07 5.45575067046E-07 - 6.18242020843E-07 7.00591405539E-07 7.93914412122E-07 8.99674672793E-07 - 1.01953148226E-06 1.15536592916E-06 1.30931079931E-06 1.48378435368E-06 - 1.68152876863E-06 1.90565397034E-06 2.15968705937E-06 2.44762901276E-06 - 2.77401864725E-06 3.14400631164E-06 3.56343707397E-06 4.03894469085E-06 - 4.57806142778E-06 5.18934039361E-06 5.88249939210E-06 6.66857756402E-06 - 7.56012746746E-06 8.57141964452E-06 9.71869346987E-06 1.10204336154E-05 - 1.24976921065E-05 1.41744643377E-05 1.60781198334E-05 1.82398988431E-05 - 2.06955002558E-05 2.34857533646E-05 2.66574143657E-05 3.02640941921E-05 - 3.43673541467E-05 3.90379940667E-05 4.43575937139E-05 5.04203296915E-05 - 5.73351658568E-05 6.52284675066E-05 7.42471727768E-05 8.45626352027E-05 - 9.63752918730E-05 1.09920397449E-04 1.25475081533E-04 1.43367081543E-04 - 1.63985608116E-04 1.87794920962E-04 2.15351432219E-04 2.47325257874E-04 - 2.84527793036E-04 3.27946550184E-04 3.78790407481E-04 4.38547745588E-04 - 5.09061763585E-04 5.92629132328E-04 6.92129005381E-04 8.11193200892E-04 - 9.54431642746E-04 1.12773182926E-03 1.33865908986E-03 1.59699307100E-03 - 1.91544971047E-03 2.31065338814E-03 2.80445136652E-03 3.42568790987E-03 - 4.21259777721E-03 5.21602607785E-03 6.50373272784E-03 8.16609845837E-03 - 1.03235847895E-02 1.31363094710E-02 1.68159951986E-02 2.16403083176E-02 - 2.79690387559E-02 3.62606794722E-02 4.70863537628E-02 6.11360230728E-02 - 7.92094427748E-02 1.02181978839E-01 1.30934758504E-01 1.66241252820E-01 - 2.08610353760E-01 2.58099584819E-01 3.14129969506E-01 3.75349016849E-01 - 4.39591904705E-01 5.03976996957E-01 5.65137943837E-01 6.19556002910E-01 - 6.63926268441E-01 6.95488547453E-01 7.12273616097E-01 7.13247665928E-01 - 6.98362847196E-01 6.68529599469E-01 6.25522646161E-01 5.71827301032E-01 - 5.10432760783E-01 4.44586139587E-01 3.77530395122E-01 3.12253221076E-01 - 2.51275063560E-01 1.96498294376E-01 1.49131369586E-01 1.09691411021E-01 - 7.80773408677E-02 5.36968302912E-02 3.56234795200E-02 2.27590173761E-02 - 1.39778046322E-02 8.23765524223E-03 4.64972365469E-03 2.50872225295E-03 - 1.29115630347E-03 6.32486396200E-04 2.94205487805E-04 1.29623016526E-04 - 5.39461662634E-05 2.11445266102E-05 7.78009473158E-06 2.67768861745E-06 - 8.58477663475E-07 2.55096444929E-07 7.00632787322E-08 1.77033997835E-08 - 4.09312935619E-09 8.60959837920E-10 1.63744388708E-10 2.79737877938E-11 - 4.26269835876E-12 5.75038960806E-13 6.81211846364E-14 7.02535585017E-15 - 6.24869932378E-16 4.74519395619E-17 3.04394650203E-18 1.64165703302E-19 - 8.66185955208E-21 3.76549299970E-22 1.33194789095E-23 3.78294616553E-25 - 8.50552186507E-27 1.49126032066E-28 2.00640872576E-30 - - diff --git a/pseudo/N.blyp-mt.UPF b/pseudo/N.blyp-mt.UPF deleted file mode 100644 index 0345fdc28..000000000 --- a/pseudo/N.blyp-mt.UPF +++ /dev/null @@ -1,550 +0,0 @@ - -Generated using ld1 code (trou) -Author: P. Giannozzi Generation date: 2001 -Info: Nitrogen BLYP 2s2 2p3 l=1 local Martins-Troullier - 0 The Pseudo was generated with a Non-Relativistic Calculation - 0.00000000000E+00 Local Potential cutoff radius -nl pn l occ Rcut Rcut US E pseu -2S 0 0 2.00 1.23000000000 0.00000000000 0.00000000000 -2P 0 1 3.00 1.23000000000 0.00000000000 0.00000000000 - - - - - 0 Version Number - N Element - NC Norm - Conserving pseudopotential - F Nonlinear Core Correction - SLA LYP B88 BLYP BLYP Exchange-Correlation functional - 5.00000000000 Z valence - 0.00000000000 Total energy - 55.0000000 220.00000 Suggested cutoff for wfc and rho - 0 Max angular momentum component - 281 Number of points in mesh - 2 1 Number of Wavefunctions, Number of Projectors - Wavefunctions nl l occ - 2S 0 2.00 - 2P 1 3.00 - - - - - - 4.79232325575E-05 5.03803092326E-05 5.29633629227E-05 5.56788526075E-05 - 5.85335684257E-05 6.15346486537E-05 6.46895975553E-05 6.80063041460E-05 - 7.14930619201E-05 7.51585895880E-05 7.90120528783E-05 8.30630874563E-05 - 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-Generated using Andrea Dal Corso code (rrkj3) -Author: Andrea Dal Corso Generation date: unknown -Info: Ni PBE 3d9 4s1 RRKJ3 US - 1 The Pseudo was generated with a Scalar-Relativistic Calculation - 1.70000000000E+00 Local Potential cutoff radius -nl pn l occ Rcut Rcut US E pseu -4S 1 0 1.00 2.00000000000 2.50000000000 0.00000000000 -4S 1 0 0.00 2.00000000000 2.50000000000 0.00000000000 -4P 2 1 0.00 2.40000000000 2.60000000000 0.00000000000 -4P 2 1 0.00 2.40000000000 2.60000000000 0.00000000000 -3D 3 2 9.00 1.60000000000 2.50000000000 0.00000000000 -3D 3 2 0.00 1.60000000000 2.50000000000 0.00000000000 - - - - - 0 Version Number - Ni Element - US Ultrasoft pseudopotential - T Nonlinear Core Correction - SLA PW PBE PBE PBE Exchange-Correlation functional - 10.00000000000 Z valence - -72.87827664100 Total energy - 0.0000000 0.0000000 Suggested cutoff for wfc and rho - 2 Max angular momentum component - 1203 Number of points in mesh - 2 6 Number of Wavefunctions, Number of Projectors - Wavefunctions nl l occ - 4S 0 1.00 - 3D 2 9.00 - - - - - - 3.25672130555E-05 3.29603738591E-05 3.33582810134E-05 3.37609918179E-05 - 3.41685642635E-05 3.45810570415E-05 3.49985295514E-05 3.54210419100E-05 - 3.58486549599E-05 3.62814302780E-05 3.67194301848E-05 3.71627177530E-05 - 3.76113568168E-05 3.80654119809E-05 3.85249486301E-05 3.89900329386E-05 - 3.94607318791E-05 3.99371132332E-05 4.04192456006E-05 4.09071984093E-05 - 4.14010419252E-05 4.19008472626E-05 4.24066863945E-05 4.29186321625E-05 - 4.34367582877E-05 4.39611393812E-05 4.44918509547E-05 4.50289694316E-05 - 4.55725721579E-05 4.61227374134E-05 4.66795444227E-05 4.72430733671E-05 - 4.78134053957E-05 4.83906226374E-05 4.89748082122E-05 4.95660462441E-05 - 5.01644218723E-05 5.07700212640E-05 5.13829316264E-05 5.20032412198E-05 - 5.26310393698E-05 5.32664164804E-05 5.39094640470E-05 5.45602746696E-05 - 5.52189420660E-05 5.58855610855E-05 5.65602277224E-05 5.72430391298E-05 - 5.79340936337E-05 5.86334907473E-05 5.93413311848E-05 6.00577168765E-05 - 6.07827509833E-05 6.15165379113E-05 6.22591833270E-05 6.30107941727E-05 - 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8.72620934738E-05 9.04606618106E-05 9.37764807570E-05 9.72138355363E-05 - 1.00777197661E-04 1.04471150010E-04 1.08300506245E-04 1.12270236877E-04 - 1.16385463381E-04 1.20651542968E-04 1.25073973063E-04 1.29658517670E-04 - 1.34411094706E-04 1.39337878193E-04 1.44445241205E-04 1.49739808986E-04 - 1.55228451457E-04 1.60918269882E-04 1.66816634462E-04 1.72931206400E-04 - 1.79269897287E-04 1.85840917545E-04 1.92652781281E-04 1.99714339984E-04 - 2.07034707227E-04 2.14623385862E-04 2.22490548800E-04 2.30642653571E-04 - 2.39126772892E-04 2.47598805704E-04 2.58662069990E-04 2.63386765671E-04 - 2.78992691234E-04 2.85210493053E-04 2.95800974977E-04 3.06750170824E-04 - 3.20295708032E-04 3.33368956468E-04 3.37662343818E-04 3.56718807345E-04 - 3.76904075167E-04 3.65217783651E-04 4.06918098832E-04 4.08461385106E-04 - 4.23733496949E-04 4.42868352459E-04 4.58237851656E-04 4.70270427976E-04 - 4.90498308506E-04 5.12712022675E-04 5.29689633587E-04 5.40818115256E-04 - 5.71484893640E-04 5.88249578275E-04 6.06634348542E-04 6.36460406719E-04 - 6.50786905664E-04 6.81343510432E-04 7.01893342363E-04 7.31595173536E-04 - 7.57179303755E-04 7.85012232452E-04 8.10193060004E-04 8.43790309831E-04 - 8.73273503166E-04 9.07771417353E-04 9.36598874851E-04 9.76914575074E-04 - 1.00632975144E-03 1.04460503425E-03 1.08878479595E-03 1.11834485179E-03 - 1.16836856067E-03 1.21109856111E-03 1.25034835543E-03 1.29696042286E-03 - 1.34343522357E-03 1.40187378604E-03 1.43951100184E-03 1.50130516502E-03 - 1.55631057889E-03 1.60701655554E-03 1.67396219696E-03 1.73205874161E-03 - 1.78737727159E-03 1.86602159355E-03 1.93108849035E-03 1.99969422697E-03 - 2.07301810495E-03 2.14284317861E-03 2.23314959459E-03 2.30495265797E-03 - 2.39731567842E-03 2.48306445585E-03 2.56741074928E-03 2.67263422821E-03 - 2.75710822785E-03 2.87135330215E-03 2.96670338783E-03 3.08303405404E-03 - 3.19016773088E-03 3.31093036129E-03 3.42983232311E-03 3.56095736655E-03 - 3.68010004309E-03 3.82594667100E-03 3.96047658536E-03 4.10717312835E-03 - 4.25783748612E-03 4.41757658550E-03 4.56738262612E-03 4.75002100580E-03 - 4.91752734048E-03 5.09102269221E-03 5.28981202672E-03 5.47352262924E-03 - 5.67869985324E-03 5.88818966964E-03 6.10287468293E-03 6.32173121821E-03 - 6.55800815895E-03 6.80052410137E-03 7.04547259549E-03 7.30163194397E-03 - 7.57565604208E-03 7.84919839259E-03 8.13757950312E-03 8.43562088523E-03 - 8.74416973575E-03 9.06544837884E-03 9.39833179753E-03 9.73895980981E-03 - 1.01004500450E-02 1.04677217323E-02 1.08513205161E-02 1.12504723506E-02 - 1.16596793543E-02 1.20906466967E-02 1.25301016562E-02 1.29897783519E-02 - 1.34687443258E-02 1.39571879459E-02 1.44726277740E-02 1.50005653867E-02 - 1.55501758509E-02 1.61211530675E-02 1.67095579142E-02 1.73231461917E-02 - 1.79566290030E-02 1.86150002302E-02 1.92961383709E-02 2.00037825189E-02 - 2.07353420040E-02 2.14950624463E-02 2.22821550606E-02 2.30981068674E-02 - 2.39447723814E-02 2.48205128710E-02 2.57298794505E-02 2.66715863844E-02 - 2.76488661679E-02 2.86604422569E-02 2.97099912281E-02 3.07984430934E-02 - 3.19249055148E-02 3.30946556340E-02 3.43055080887E-02 3.55617269928E-02 - 3.68633793247E-02 3.82123035524E-02 3.96118480707E-02 4.10612422819E-02 - 4.25644057863E-02 4.41217156754E-02 4.57368795454E-02 4.74103309363E-02 - 4.91456809517E-02 5.09441304165E-02 5.28080901428E-02 5.47400620345E-02 - 5.67435540439E-02 5.88190160742E-02 6.09711033540E-02 6.32015896181E-02 - 6.55135633785E-02 6.79100417991E-02 7.03937771539E-02 7.29686148112E-02 - 7.56373333302E-02 7.84031661303E-02 8.12705518956E-02 8.42418833652E-02 - 8.73224893575E-02 9.05146393908E-02 9.38241933546E-02 9.72538841376E-02 - 1.00808634648E-01 1.04493483526E-01 1.08312257969E-01 1.12270711552E-01 - 1.16373210078E-01 1.20625349509E-01 1.25032456679E-01 1.29600122154E-01 - 1.34334421527E-01 1.39240981572E-01 1.44326209020E-01 1.49596979718E-01 - 1.55059336339E-01 1.60720626938E-01 1.66588007024E-01 1.72668940855E-01 - 1.78970973549E-01 1.85502394063E-01 1.92271223515E-01 1.99286221764E-01 - 2.06556161951E-01 2.14090303686E-01 2.21898144766E-01 2.29989689709E-01 - 2.38374861957E-01 2.47064576895E-01 2.56069486319E-01 2.65401369705E-01 - 2.75071451947E-01 2.85092168656E-01 2.95476264992E-01 3.06236444318E-01 - 3.17386274562E-01 3.28940084350E-01 3.40911839686E-01 3.53316767976E-01 - 3.66170298151E-01 3.79488581835E-01 3.93287928581E-01 4.07585801694E-01 - 4.22399832293E-01 4.37748311047E-01 4.53650433458E-01 4.70125774669E-01 - 4.87194583275E-01 5.04878147430E-01 5.23198028688E-01 5.42176800687E-01 - 5.61837793867E-01 5.82205010180E-01 6.03303373172E-01 6.25158623262E-01 - 6.47797335044E-01 6.71246997762E-01 6.95536071051E-01 7.20693887929E-01 - 7.46750753414E-01 7.73738066183E-01 8.01688178792E-01 8.30634557476E-01 - 8.60611666631E-01 8.91655259341E-01 9.23802080491E-01 9.57090202406E-01 - 9.91558756006E-01 1.02724828555E+00 1.06420052742E+00 1.10245852672E+00 - 1.14206673372E+00 1.18307093771E+00 1.22551833660E+00 1.26945759230E+00 - 1.31493887509E+00 1.36201376672E+00 1.41073553548E+00 1.46115887743E+00 - 1.51334018353E+00 1.56733746913E+00 1.62321036858E+00 1.68102024522E+00 - 1.74083019055E+00 1.80270495219E+00 1.86671116135E+00 1.93291712823E+00 - 2.00139303562E+00 2.07221083469E+00 2.14544432908E+00 2.22116916603E+00 - 2.29946283270E+00 2.38040463093E+00 2.46407576994E+00 2.55055922975E+00 - 2.63993984817E+00 2.73230424530E+00 2.82774085030E+00 2.92633977197E+00 - 3.02819288978E+00 3.13339368357E+00 3.24203725125E+00 3.35422020333E+00 - 3.47004059750E+00 3.58959783011E+00 3.71299256907E+00 3.84032658294E+00 - 3.97170264109E+00 4.10722437623E+00 4.24699606705E+00 4.39112251820E+00 - 4.53970879508E+00 4.69286004521E+00 4.85068121901E+00 5.01327681571E+00 - 5.18075056894E+00 5.35320513645E+00 5.53074174404E+00 5.71345977272E+00 - 5.90145639609E+00 6.09482605191E+00 6.29366003808E+00 6.49804589664E+00 - 6.70806692335E+00 6.92380149256E+00 7.14532244243E+00 7.37269634924E+00 - 7.60598278240E+00 7.84523348650E+00 8.09049154199E+00 8.34179043264E+00 - 8.59915307861E+00 8.86259080553E+00 9.13210224315E+00 9.40767217658E+00 - 9.68927030911E+00 9.97684998612E+00 1.02703468251E+01 1.05696772962E+01 - 1.08747372226E+01 1.11854002206E+01 1.15015160567E+01 1.18229089566E+01 - 1.21493758267E+01 1.24806844293E+01 1.28165714772E+01 1.31567406911E+01 - 1.35008607836E+01 1.38485634056E+01 1.41994410498E+01 1.45530449145E+01 - 1.49088827511E+01 1.52664166835E+01 1.56250610436E+01 1.59841801952E+01 - 1.63430864034E+01 1.67010377370E+01 1.70572360348E+01 1.74108249595E+01 - 1.77608881552E+01 1.81064475446E+01 1.84464617803E+01 1.87798249016E+01 - 1.91053652050E+01 1.94218443913E+01 1.97279570093E+01 2.00223302448E+01 - 2.03035241042E+01 2.05700320312E+01 2.08202820146E+01 2.10526382367E+01 - 2.12654033134E+01 2.14568211952E+01 2.16250807693E+01 2.17683202450E+01 - 2.18846323597E+01 2.19720704905E+01 2.20286557146E+01 2.20523848853E+01 - 2.20412397867E+01 2.19931974104E+01 2.19062414196E+01 2.17783748338E+01 - 2.16076339831E+01 2.13921037582E+01 2.11299341828E+01 2.08193583076E+01 - 2.04587114413E+01 2.00464516821E+01 1.95811817227E+01 1.90616718770E+01 - 1.84868842400E+01 1.78559978868E+01 1.71684349849E+01 1.64238876556E+01 - 1.56223453947E+01 1.47641228432E+01 1.38498876302E+01 1.28806880125E+01 - 1.18579799594E+01 1.07836533168E+01 9.66005663618E+00 8.49002019306E+00 - 7.27687672076E+00 6.02447928759E+00 4.73721576099E+00 3.42001921986E+00 - 2.07837367371E+00 7.18314391468E-01 -6.53577864170E-01 -2.03018943574E+00 - -3.40389394385E+00 -4.76658079349E+00 -6.10969275729E+00 -7.42427337490E+00 - -8.70102487948E+00 -9.93037732693E+00 -1.11025695537E+01 -1.22077956081E+01 - -1.32364250721E+01 -1.41789104414E+01 -1.50258449333E+01 -1.57680839699E+01 - -1.63968796262E+01 -1.69040281679E+01 -1.72820306066E+01 -1.75242660136E+01 - -1.76251770821E+01 -1.75804671612E+01 -1.73873076796E+01 -1.70445545303E+01 - -1.65529715988E+01 -1.59154592128E+01 -1.51372848044E+01 -1.42263126057E+01 - -1.31932286366E+01 -1.20517567072E+01 -1.08188605337E+01 -9.51492648799E+00 - -8.16392085096E+00 -6.79351484270E+00 -5.43517008442E+00 -4.12417660005E+00 - -2.89963480099E+00 -1.80437380246E+00 -8.84785122263E-01 -1.90676373004E-01 - 2.25972992176E-01 3.02586321542E-01 5.26805051639E-02 -5.38246105434E-03 - 3.81866344776E-04 -1.86699609073E-04 -1.26976685792E-04 -1.29642990225E-04 - -1.26171119331E-04 -1.23361007545E-04 -1.20538667002E-04 -1.17772031972E-04 - -1.15055078716E-04 - - - 9 Number of nonzero Dij - 1 1 3.27935660591E-01 - 1 2 -3.01697405549E-01 - 2 2 2.78004782013E-01 - 3 3 4.40780200954E-02 - 3 4 6.66508274041E-02 - 4 4 1.00797301645E-01 - 5 5 3.72331139720E+00 - 5 6 4.08405916142E+00 - 6 6 4.47666102890E+00 - - - 0 nqf. If not zero, Qij's inside rinner are computed using qfcoef's - 1 1 0 i j (l(j)) - -1.22421876386E-01 Q_int - 6.85092401437E-11 7.01733513329E-11 7.18778843104E-11 7.36238209340E-11 - 7.54121669115E-11 7.72439523795E-11 7.91202324969E-11 8.10420880527E-11 - 8.30106260888E-11 8.50269805374E-11 8.70923128742E-11 8.92078127875E-11 - 9.13746988637E-11 9.35942192888E-11 9.58676525678E-11 9.81963082608E-11 - 1.00581527738E-10 1.03024684951E-10 1.05527187226E-10 1.08090476073E-10 - 1.10716028017E-10 1.13405355449E-10 1.16160007495E-10 1.18981570910E-10 - 1.21871670994E-10 1.24831972522E-10 1.27864180710E-10 1.30970042194E-10 - 1.34151346035E-10 1.37409924751E-10 1.40747655375E-10 1.44166460530E-10 - 1.47668309542E-10 1.51255219574E-10 1.54929256782E-10 1.58692537515E-10 - 1.62547229525E-10 1.66495553220E-10 1.70539782945E-10 1.74682248285E-10 - 1.78925335416E-10 1.83271488471E-10 1.87723210956E-10 1.92283067183E-10 - 1.96953683755E-10 2.01737751076E-10 2.06638024900E-10 2.11657327920E-10 - 2.16798551390E-10 2.22064656798E-10 2.27458677565E-10 2.32983720794E-10 - 2.38642969062E-10 2.44439682251E-10 2.50377199427E-10 2.56458940762E-10 - 2.62688409506E-10 2.69069194004E-10 2.75604969763E-10 2.82299501568E-10 - 2.89156645653E-10 2.96180351921E-10 3.03374666218E-10 3.10743732667E-10 - 3.18291796052E-10 3.26023204263E-10 3.33942410803E-10 3.42053977351E-10 - 3.50362576391E-10 3.58872993904E-10 3.67590132122E-10 3.76519012355E-10 - 3.85664777881E-10 3.95032696912E-10 4.04628165623E-10 4.14456711267E-10 - 4.24523995353E-10 4.34835816912E-10 4.45398115834E-10 4.56216976290E-10 - 4.67298630239E-10 4.78649461015E-10 4.90276007004E-10 5.02184965415E-10 - 5.14383196129E-10 5.26877725660E-10 5.39675751195E-10 5.52784644745E-10 - 5.66211957388E-10 5.79965423620E-10 5.94052965811E-10 6.08482698766E-10 - 6.23262934402E-10 6.38402186535E-10 6.53909175783E-10 6.69792834592E-10 - 6.86062312378E-10 7.02726980799E-10 7.19796439155E-10 7.37280519913E-10 - 7.55189294375E-10 7.73533078479E-10 7.92322438736E-10 8.11568198325E-10 - 8.31281443320E-10 8.51473529079E-10 8.72156086786E-10 8.93341030150E-10 - 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- - - - 0 Version Number - Ni Element - US Ultrasoft pseudopotential - T Nonlinear Core Correction - SLA PZ NOGX NOGC PZ Exchange-Correlation functional - 10.00000000000 Z valence - -73.05868500700 Total energy - 0.0000000 0.0000000 Suggested cutoff for wfc and rho - 2 Max angular momentum component - 1203 Number of points in mesh - 2 6 Number of Wavefunctions, Number of Projectors - Wavefunctions nl l occ - 4S 0 1.00 - 3D 2 9.00 - - - - - - 3.25672130555E-05 3.29603738591E-05 3.33582810134E-05 3.37609918179E-05 - 3.41685642635E-05 3.45810570415E-05 3.49985295514E-05 3.54210419100E-05 - 3.58486549599E-05 3.62814302780E-05 3.67194301848E-05 3.71627177530E-05 - 3.76113568168E-05 3.80654119809E-05 3.85249486301E-05 3.89900329386E-05 - 3.94607318791E-05 3.99371132332E-05 4.04192456006E-05 4.09071984093E-05 - 4.14010419252E-05 4.19008472626E-05 4.24066863945E-05 4.29186321625E-05 - 4.34367582877E-05 4.39611393812E-05 4.44918509547E-05 4.50289694316E-05 - 4.55725721579E-05 4.61227374134E-05 4.66795444227E-05 4.72430733671E-05 - 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4.12545134800E+00 4.26240185386E+00 4.40330907603E+00 4.54824092615E+00 - 4.69726248428E+00 4.85043556467E+00 5.00781824701E+00 5.16946436428E+00 - 5.33542296784E+00 5.50573774447E+00 5.68044639330E+00 5.85957996696E+00 - 6.04316216798E+00 6.23120859286E+00 6.42372594492E+00 6.62071118382E+00 - 6.82215063513E+00 7.02801905128E+00 7.23827861332E+00 7.45287788945E+00 - 7.67175073700E+00 7.89481515188E+00 8.12197206892E+00 8.35310410440E+00 - 8.58807425583E+00 8.82672454327E+00 9.06887460957E+00 9.31432027102E+00 - 9.56283202919E+00 9.81415354142E+00 1.00680000587E+01 1.03240568367E+01 - 1.05819775230E+01 1.08413825328E+01 1.11018574142E+01 1.13629512263E+01 - 1.16241749234E+01 1.18849997766E+01 1.21448558306E+01 1.24031304229E+01 - 1.26591667784E+01 1.29122626978E+01 1.31616693622E+01 1.34065902776E+01 - 1.36461803821E+01 1.38795453453E+01 1.41057410868E+01 1.43237735461E+01 - 1.45325987362E+01 1.47311231189E+01 1.49182043336E+01 1.50926523247E+01 - 1.52532309034E+01 1.53986597910E+01 1.55276171817E+01 1.56387428741E+01 - 1.57306420168E+01 1.58018895082E+01 1.58510351032E+01 1.58766092672E+01 - 1.58771298198E+01 1.58511094121E+01 1.57970638744E+01 1.57135214664E+01 - 1.55990330634E+01 1.54521832968E+01 1.52716026694E+01 1.50559806487E+01 - 1.48040797396E+01 1.45147505204E+01 1.41869476140E+01 1.38197465585E+01 - 1.34123615103E+01 1.29641637136E+01 1.24747006354E+01 1.19437156483E+01 - 1.13711681264E+01 1.07572537851E+01 1.01024250742E+01 9.40741141018E+00 - 8.67323899637E+00 7.90124995633E+00 7.09312047438E+00 6.25087760764E+00 - 5.37691439982E+00 4.47400290443E+00 3.54530469169E+00 2.59437838694E+00 - 1.62518377206E+00 6.42081947727E-01 -3.50168949007E-01 -1.34642299951E+00 - -2.34116125931E+00 -3.32851254605E+00 -4.30228078363E+00 -5.25597941524E+00 - -6.18287336675E+00 -7.07602901928E+00 -7.92837260200E+00 -8.73278667155E+00 - -9.48224898611E+00 -1.01698001672E+01 -1.07885959203E+01 -1.13319961889E+01 - -1.17936633385E+01 -1.21676693650E+01 -1.24486119724E+01 -1.26317392070E+01 - -1.27130821539E+01 -1.26895949841E+01 -1.25593014078E+01 -1.23214463306E+01 - -1.19766512102E+01 -1.15270713131E+01 -1.09765527120E+01 -1.03307865243E+01 - -9.59745749240E+00 -8.78638362690E+00 -7.90964321438E+00 -6.98168509423E+00 - -6.01941769467E+00 -5.04227193659E+00 -4.07223274397E+00 -3.13383359133E+00 - -2.25410816213E+00 -1.46249378454E+00 -7.90673662971E-01 -2.72418170209E-01 - 5.72262779011E-02 1.57130765532E-01 3.06795371319E-02 -3.13178905587E-03 - 2.24861294412E-04 -1.06258091523E-04 -7.15052490314E-05 -7.30765153928E-05 - -7.10669056445E-05 -6.94360971102E-05 -6.77914897542E-05 -6.61723820449E-05 - -6.45751331753E-05 - - - 9 Number of nonzero Dij - 1 1 3.36795250695E-01 - 1 2 -3.07131691464E-01 - 2 2 2.80624364449E-01 - 3 3 5.10393302610E-02 - 3 4 7.26126222477E-02 - 4 4 1.03322890575E-01 - 5 5 3.72538460944E+00 - 5 6 4.17463113752E+00 - 6 6 4.66797460391E+00 - - - 0 nqf. If not zero, Qij's inside rinner are computed using qfcoef's - 1 1 0 i j (l(j)) - -1.28282319833E-01 Q_int - 5.86198129104E-11 6.00437067687E-11 6.15021874598E-11 6.29960951089E-11 - 6.45262902479E-11 6.60936543115E-11 6.76990901445E-11 6.93435225223E-11 - 7.10278986831E-11 7.27531888742E-11 7.45203869101E-11 7.63305107457E-11 - 7.81846030621E-11 8.00837318676E-11 8.20289911127E-11 8.40215013203E-11 - 8.60624102312E-11 8.81528934651E-11 9.02941551978E-11 9.24874288552E-11 - 9.47339778232E-11 9.70350961758E-11 9.93921094206E-11 1.01806375262E-10 - 1.04279284384E-10 1.06812261250E-10 1.09406764923E-10 1.12064289911E-10 - 1.14786367020E-10 1.17574564242E-10 1.20430487654E-10 1.23355782348E-10 - 1.26352133372E-10 1.29421266709E-10 1.32564950263E-10 1.35784994882E-10 - 1.39083255401E-10 1.42461631707E-10 1.45922069839E-10 1.49466563104E-10 - 1.53097153228E-10 1.56815931529E-10 1.60625040127E-10 1.64526673172E-10 - 1.68523078113E-10 1.72616556987E-10 1.76809467751E-10 1.81104225637E-10 - 1.85503304544E-10 1.90009238460E-10 1.94624622927E-10 1.99352116534E-10 - 2.04194442446E-10 2.09154389976E-10 2.14234816188E-10 2.19438647549E-10 - 2.24768881606E-10 2.30228588721E-10 2.35820913834E-10 2.41549078277E-10 - 2.47416381631E-10 2.53426203621E-10 2.59582006070E-10 2.65887334887E-10 - 2.72345822115E-10 2.78961188019E-10 2.85737243229E-10 2.92677890938E-10 - 2.99787129150E-10 3.07069052978E-10 3.14527857009E-10 3.22167837719E-10 - 3.29993395943E-10 3.38009039416E-10 3.46219385368E-10 3.54629163180E-10 - 3.63243217114E-10 3.72066509099E-10 3.81104121590E-10 3.90361260498E-10 - 3.99843258186E-10 4.09555576542E-10 4.19503810126E-10 4.29693689388E-10 - 4.40131083977E-10 4.50822006113E-10 4.61772614058E-10 4.72989215657E-10 - 4.84478271977E-10 4.96246401025E-10 5.08300381561E-10 5.20647157003E-10 - 5.33293839427E-10 5.46247713662E-10 5.59516241491E-10 5.73107065941E-10 - 5.87028015695E-10 6.01287109592E-10 6.15892561255E-10 6.30852783816E-10 - 6.46176394764E-10 6.61872220911E-10 6.77949303474E-10 6.94416903281E-10 - 7.11284506113E-10 7.28561828157E-10 7.46258821615E-10 7.64385680425E-10 - 7.82952846143E-10 8.01971013951E-10 8.21451138820E-10 8.41404441818E-10 - 8.61842416581E-10 8.82776835922E-10 9.04219758624E-10 9.26183536377E-10 - 9.48680820898E-10 9.71724571219E-10 9.95328061148E-10 1.01950488692E-09 - 1.04426897502E-09 1.06963459021E-09 1.09561634376E-09 1.12222920184E-09 - 1.14948849415E-09 1.17740992276E-09 1.20600957114E-09 1.23530391343E-09 - 1.26530982395E-09 1.29604458686E-09 1.32752590621E-09 1.35977191604E-09 - 1.39280119089E-09 1.42663275648E-09 1.46128610066E-09 1.49678118466E-09 - 1.53313845455E-09 1.57037885305E-09 1.60852383160E-09 1.64759536267E-09 - 1.68761595246E-09 1.72860865385E-09 1.77059707969E-09 1.81360541637E-09 - 1.85765843777E-09 1.90278151957E-09 1.94900065378E-09 1.99634246380E-09 - 2.04483421968E-09 2.09450385391E-09 2.14537997742E-09 2.19749189613E-09 - 2.25086962780E-09 2.30554391933E-09 2.36154626446E-09 2.41890892191E-09 - 2.47766493399E-09 2.53784814560E-09 2.59949322373E-09 2.66263567746E-09 - 2.72731187835E-09 2.79355908148E-09 2.86141544682E-09 2.93092006126E-09 - 3.00211296113E-09 3.07503515522E-09 3.14972864846E-09 3.22623646605E-09 - 3.30460267831E-09 3.38487242600E-09 3.46709194636E-09 3.55130859976E-09 - 3.63757089693E-09 3.72592852694E-09 3.81643238579E-09 3.90913460578E-09 - 4.00408858548E-09 4.10134902053E-09 4.20097193510E-09 4.30301471423E-09 - 4.40753613680E-09 4.51459640946E-09 4.62425720126E-09 4.73658167921E-09 - 4.85163454463E-09 4.96948207044E-09 5.09019213931E-09 5.21383428280E-09 - 5.34047972137E-09 5.47020140544E-09 5.60307405737E-09 5.73917421452E-09 - 5.87858027336E-09 6.02137253458E-09 6.16763324936E-09 6.31744666677E-09 - 6.47089908227E-09 6.62807888741E-09 6.78907662078E-09 6.95398502012E-09 - 7.12289907576E-09 7.29591608533E-09 7.47313570979E-09 7.65466003085E-09 - 7.84059360976E-09 8.03104354753E-09 8.22611954663E-09 8.42593397418E-09 - 8.63060192665E-09 8.84024129619E-09 9.05497283849E-09 9.27492024237E-09 - 9.50021020099E-09 9.73097248487E-09 9.96734001659E-09 1.02094489474E-08 - 1.04574387354E-08 1.07114522265E-08 1.09716357359E-08 1.12381391327E-08 - 1.15111159266E-08 1.17907233557E-08 1.20771224773E-08 1.23704782609E-08 - 1.26709596828E-08 1.29787398237E-08 1.32939959685E-08 1.36169097080E-08 - 1.39476670438E-08 1.42864584954E-08 1.46334792098E-08 1.49889290741E-08 - 1.53530128303E-08 1.57259401937E-08 1.61079259732E-08 1.64991901952E-08 - 1.68999582305E-08 1.73104609240E-08 1.77309347274E-08 1.81616218357E-08 - 1.86027703265E-08 1.90546343031E-08 1.95174740407E-08 1.99915561360E-08 - 2.04771536615E-08 2.09745463218E-08 2.14840206157E-08 2.20058700003E-08 - 2.25403950607E-08 2.30879036826E-08 2.36487112299E-08 2.42231407263E-08 - 2.48115230412E-08 2.54141970805E-08 2.60315099814E-08 2.66638173126E-08 - 2.73114832791E-08 2.79748809317E-08 2.86543923820E-08 2.93504090225E-08 - 3.00633317518E-08 3.07935712057E-08 3.15415479936E-08 3.23076929404E-08 - 3.30924473352E-08 3.38962631849E-08 3.47196034749E-08 3.55629424351E-08 - 3.64267658139E-08 3.73115711571E-08 3.82178680947E-08 3.91461786344E-08 - 4.00970374622E-08 4.10709922503E-08 4.20686039724E-08 4.30904472266E-08 - 4.41371105665E-08 4.52091968400E-08 4.63073235362E-08 4.74321231415E-08 - 4.85842435032E-08 4.97643482027E-08 5.09731169378E-08 5.22112459137E-08 - 5.34794482443E-08 5.47784543622E-08 5.61090124398E-08 5.74718888196E-08 - 5.88678684558E-08 6.02977553661E-08 6.17623730945E-08 6.32625651852E-08 - 6.47991956691E-08 6.63731495600E-08 6.79853333653E-08 6.96366756069E-08 - 7.13281273564E-08 7.30606627823E-08 7.48352797106E-08 7.66530001998E-08 - 7.85148711286E-08 8.04219647989E-08 8.23753795531E-08 8.43762404058E-08 - 8.64256996921E-08 8.85249377302E-08 9.06751635013E-08 9.28776153453E-08 - 9.51335616731E-08 9.74443016975E-08 9.98111661802E-08 1.02235518198E-07 - 1.04718753927E-07 1.07262303447E-07 1.09867631563E-07 1.12536238650E-07 - 1.15269661514E-07 1.18069474279E-07 1.20937289291E-07 1.23874758046E-07 - 1.26883572143E-07 1.29965464251E-07 1.33122209114E-07 1.36355624564E-07 - 1.39667572574E-07 1.43059960325E-07 1.46534741305E-07 1.50093916432E-07 - 1.53739535203E-07 1.57473696880E-07 1.61298551688E-07 1.65216302059E-07 - 1.69229203898E-07 1.73339567877E-07 1.77549760766E-07 1.81862206795E-07 - 1.86279389049E-07 1.90803850891E-07 1.95438197432E-07 2.00185097022E-07 - 2.05047282791E-07 2.10027554214E-07 2.15128778726E-07 2.20353893367E-07 - 2.25705906473E-07 2.31187899404E-07 2.36803028316E-07 2.42554525975E-07 - 2.48445703617E-07 2.54479952846E-07 2.60660747591E-07 2.66991646096E-07 - 2.73476292969E-07 2.80118421273E-07 2.86921854675E-07 2.93890509640E-07 - 3.01028397683E-07 3.08339627670E-07 3.15828408186E-07 3.23499049945E-07 - 3.31355968269E-07 3.39403685625E-07 3.47646834223E-07 3.56090158671E-07 - 3.64738518708E-07 3.73596891985E-07 3.82670376931E-07 3.91964195676E-07 - 4.01483697050E-07 4.11234359651E-07 4.21221794993E-07 4.31451750727E-07 - 4.41930113933E-07 4.52662914506E-07 4.63656328611E-07 4.74916682229E-07 - 4.86450454781E-07 4.98264282851E-07 5.10364963989E-07 5.22759460608E-07 - 5.35454903979E-07 5.48458598318E-07 5.61778024974E-07 5.75420846717E-07 - 5.89394912130E-07 6.03708260108E-07 6.18369124461E-07 6.33385938635E-07 - 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1.29798907065E-23 6.63136325223E-24 3.36012994140E-24 1.68844752369E-24 - 8.41305156987E-25 4.15632733763E-25 2.03568854181E-25 9.88354997509E-26 - 4.75629446661E-26 2.26846557658E-26 1.07215191376E-26 5.02103846360E-27 - 2.32967697554E-27 1.07081406420E-27 4.87527706031E-28 2.19837356533E-28 - 9.81680400321E-29 4.34064283416E-29 1.90020974138E-29 - diff --git a/pseudo/O.blyp-mt.UPF b/pseudo/O.blyp-mt.UPF deleted file mode 100644 index 1353c41cd..000000000 --- a/pseudo/O.blyp-mt.UPF +++ /dev/null @@ -1,557 +0,0 @@ - -Generated using ld1 code (trou) -Author: P. Giannozzi Generation date: 2001 -Info: Oxygen BLYP 2s2 2p4 l=1 local Martins-Troullier - 0 The Pseudo was generated with a Non-Relativistic Calculation - 0.00000000000E+00 Local Potential cutoff radius -nl pn l occ Rcut Rcut US E pseu -2S 0 0 2.00 1.31000000000 0.00000000000 0.00000000000 -2P 0 1 4.00 1.31000000000 0.00000000000 0.00000000000 - - - - - 0 Version Number - O Element - NC Norm - Conserving pseudopotential - F Nonlinear Core Correction - SLA LYP B88 BLYP BLYP Exchange-Correlation functional - 6.00000000000 Z valence - 0.00000000000 Total energy - 0.0000000 0.0000000 Suggested cutoff for wfc and rho - 0 Max angular momentum component - 285 Number of points in mesh - 2 1 Number of Wavefunctions, Number of Projectors - Wavefunctions nl l occ - 2S 0 2.00 - 2P 1 4.00 - - - - - - 4.19328284878E-05 4.40827705785E-05 4.63429425574E-05 4.87189960316E-05 - 5.12168723725E-05 5.38428175720E-05 5.66033978608E-05 5.95055161278E-05 - 6.25564291801E-05 6.57637658895E-05 6.91355462685E-05 7.26802015242E-05 - 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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 - diff --git a/pseudo/O.pbe-rrkjus.UPF b/pseudo/O.pbe-rrkjus.UPF deleted file mode 100644 index 88726e38c..000000000 --- a/pseudo/O.pbe-rrkjus.UPF +++ /dev/null @@ -1,6061 +0,0 @@ - -Generated using Andrea Dal Corso code (rrkj3) -Author: Andrea Dal Corso Generation date: unknown -Info: O PBE 2s2 2p4 RRKJ3 US - 1 The Pseudo was generated with a Scalar-Relativistic Calculation - 1.40000000000E+00 Local Potential cutoff radius -nl pn l occ Rcut Rcut US E pseu -2S 1 0 2.00 1.40000000000 1.60000000000 0.00000000000 -2S 1 0 0.00 1.40000000000 1.60000000000 0.00000000000 -2P 2 1 4.00 1.40000000000 1.60000000000 0.00000000000 -2P 2 1 0.00 1.40000000000 1.60000000000 0.00000000000 -3D 3 2 -2.00 1.40000000000 1.40000000000 0.00000000000 - - - - - 0 Version Number - O Element - US Ultrasoft pseudopotential - F Nonlinear Core Correction - SLA PW PBE PBE PBE Exchange-Correlation functional - 6.00000000000 Z valence - -31.39526325800 Total energy - 0.0000000 0.0000000 Suggested cutoff for wfc and rho - 2 Max angular momentum component - 1269 Number of points in mesh - 2 4 Number of Wavefunctions, Number of Projectors - Wavefunctions nl l occ - 2S 0 2.00 - 2P 1 4.00 - - - - - - 3.09844022083E-04 3.12958006275E-04 3.16103286529E-04 3.19280177374E-04 - 3.22488996503E-04 3.25730064801E-04 3.29003706377E-04 3.32310248597E-04 - 3.35650022119E-04 3.39023360923E-04 3.42430602346E-04 3.45872087114E-04 - 3.49348159380E-04 3.52859166752E-04 3.56405460335E-04 3.59987394761E-04 - 3.63605328227E-04 3.67259622528E-04 3.70950643098E-04 3.74678759041E-04 - 3.78444343172E-04 3.82247772053E-04 3.86089426030E-04 3.89969689271E-04 - 3.93888949806E-04 3.97847599564E-04 4.01846034413E-04 4.05884654201E-04 - 4.09963862793E-04 4.14084068112E-04 4.18245682184E-04 4.22449121172E-04 - 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1.21944115530E-03 1.24407382983E-03 1.26920521642E-03 1.29484699818E-03 - 1.32100422701E-03 1.34768906853E-03 1.37491428976E-03 1.40268999823E-03 - 1.43102663282E-03 1.45993335951E-03 1.48942749721E-03 1.51951503409E-03 - 1.55021028953E-03 1.58152761449E-03 1.61347527985E-03 1.64607144784E-03 - 1.67932279033E-03 1.71324793072E-03 1.74785896480E-03 1.78316758817E-03 - 1.81918766080E-03 1.85593809028E-03 1.89343249877E-03 1.93167806924E-03 - 1.97070348477E-03 2.01051455195E-03 2.05112841681E-03 2.09256273468E-03 - 2.13483410204E-03 2.17796226639E-03 2.22195987421E-03 2.26684618559E-03 - 2.31263818711E-03 2.35935586627E-03 2.40701905446E-03 2.45564287100E-03 - 2.50524909340E-03 2.55585786330E-03 2.60748804119E-03 2.66016423784E-03 - 2.71390211318E-03 2.76872616398E-03 2.82465653973E-03 2.88171812953E-03 - 2.93993031599E-03 2.99932075305E-03 3.05991051048E-03 3.12172303831E-03 - 3.18478730596E-03 3.24912054299E-03 3.31475702474E-03 3.38172023158E-03 - 3.45003082645E-03 3.51972661736E-03 3.59082895909E-03 3.66336755567E-03 - 3.73736901994E-03 3.81286931736E-03 3.88989234076E-03 3.96847276309E-03 - 4.04863945349E-03 4.13042555897E-03 4.21386342370E-03 4.29898789589E-03 - 4.38583038683E-03 4.47443072220E-03 4.56481810162E-03 4.65703077384E-03 - 4.75110512199E-03 4.84708223408E-03 4.94499936846E-03 5.04489068467E-03 - 5.14680158413E-03 5.25076946954E-03 5.35684100942E-03 5.46505302833E-03 - 5.57545053155E-03 5.68808097080E-03 5.80297875179E-03 5.92020820312E-03 - 6.03979903066E-03 6.16180694695E-03 6.28628008869E-03 6.41326553680E-03 - 6.54281890274E-03 6.67498696860E-03 6.80982684368E-03 6.94738861453E-03 - 7.08773091058E-03 7.23090895179E-03 7.37697383652E-03 7.52599558706E-03 - 7.67802225404E-03 7.83312271508E-03 7.99135434661E-03 8.15278748716E-03 - 8.31747339518E-03 8.48549064571E-03 8.65690135947E-03 8.83177360235E-03 - 9.01018212513E-03 9.19218917999E-03 9.37787219433E-03 9.56731171693E-03 - 9.76057112920E-03 9.95773927444E-03 1.01588859652E-02 1.03640990586E-02 - 1.05734549354E-02 1.07870399152E-02 1.10049402494E-02 1.12272397317E-02 - 1.14540320168E-02 1.16854054520E-02 1.19214476342E-02 1.21622662767E-02 - 1.24079415491E-02 1.26585811398E-02 1.29142821803E-02 1.31751508304E-02 - 1.34412878232E-02 1.37127976154E-02 1.39897968312E-02 1.42723866421E-02 - 1.45606839339E-02 1.48548059578E-02 1.51548721292E-02 1.54609899430E-02 - 1.57733000557E-02 1.60919128761E-02 1.64169596875E-02 1.67485763592E-02 - 1.70868881160E-02 1.74320320214E-02 1.77841498642E-02 1.81433799464E-02 - 1.85098603428E-02 1.88837459326E-02 1.92651863979E-02 1.96543248454E-02 - 2.00513251992E-02 2.04563434948E-02 2.08695432917E-02 2.12910825642E-02 - 2.17211905041E-02 2.21597959015E-02 2.26075720974E-02 2.30640911692E-02 - 2.35300539329E-02 2.40052053067E-02 2.44901632493E-02 2.49848622211E-02 - 2.54894739158E-02 2.60043204219E-02 2.65295918838E-02 2.70653358229E-02 - 2.76122306545E-02 2.81697136773E-02 2.87388802897E-02 2.93191753339E-02 - 2.99115071294E-02 3.05155799420E-02 3.11320131197E-02 3.17606962365E-02 - 3.24022291442E-02 3.30567243478E-02 3.37244339435E-02 3.44055238777E-02 - 3.51003305031E-02 3.58094645221E-02 3.65325256086E-02 3.72706123423E-02 - 3.80230547750E-02 3.87912625029E-02 3.95746335639E-02 4.03739999495E-02 - 4.11893766103E-02 4.20210781819E-02 4.28701058280E-02 4.37357013346E-02 - 4.46190831710E-02 4.55201507450E-02 4.64396619154E-02 4.73773704306E-02 - 4.83342536053E-02 4.93103441347E-02 5.03064653350E-02 5.13221591154E-02 - 5.23587550454E-02 5.34161808374E-02 5.44948746365E-02 5.55954453752E-02 - 5.67181828801E-02 5.78636632934E-02 5.90320750498E-02 6.02242998952E-02 - 6.14405977271E-02 6.26811336244E-02 6.39471210914E-02 6.52384520482E-02 - 6.65556214947E-02 6.79000433202E-02 6.92708853833E-02 7.06698923100E-02 - 7.20969020539E-02 7.35526110511E-02 7.50380719727E-02 7.65532184085E-02 - 7.80990995150E-02 7.96760840309E-02 8.12846271264E-02 8.29265759540E-02 - 8.46004013428E-02 8.63089318861E-02 8.80515674120E-02 8.98296707378E-02 - 9.16431779600E-02 9.34935170835E-02 9.53813453890E-02 9.73072168537E-02 - 9.92716610383E-02 1.01276149976E-01 1.03320890215E-01 1.05406586854E-01 - 1.07535262382E-01 1.09705868035E-01 1.11920622575E-01 1.14180572934E-01 - 1.16485430885E-01 1.18837028398E-01 1.21236223056E-01 1.23683547914E-01 - 1.26180461522E-01 1.28727561191E-01 1.31326202294E-01 1.33977270379E-01 - 1.36681875173E-01 1.39440493553E-01 1.42255481225E-01 1.45126868781E-01 - 1.48056274849E-01 1.51044587802E-01 1.54093303163E-01 1.57203526826E-01 - 1.60376419325E-01 1.63613385912E-01 1.66915308904E-01 1.70284333585E-01 - 1.73720814921E-01 1.77226649320E-01 1.80803638776E-01 1.84451890926E-01 - 1.88174655395E-01 1.91971513249E-01 1.95845743358E-01 1.99797528833E-01 - 2.03829127433E-01 2.07942037067E-01 2.12137703047E-01 2.16418116957E-01 - 2.20784516232E-01 2.25239145092E-01 2.29783540861E-01 2.34419206265E-01 - 2.39148589104E-01 2.43973096579E-01 2.48894834526E-01 2.53915584602E-01 - 2.59037798938E-01 2.64262781098E-01 2.69593262566E-01 2.75030958946E-01 - 2.80578214619E-01 2.86237205753E-01 2.92010053786E-01 2.97899199281E-01 - 3.03906830101E-01 3.10035520737E-01 3.16287448986E-01 3.22665210264E-01 - 3.29171425844E-01 3.35808582714E-01 3.42579174819E-01 3.49486042159E-01 - 3.56531940440E-01 3.63719540863E-01 3.71051669974E-01 3.78531394977E-01 - 3.86161404510E-01 3.93944989361E-01 4.01884962139E-01 4.09984770094E-01 - 4.18247123716E-01 4.26675886698E-01 4.35273821311E-01 4.44044699606E-01 - 4.52991741424E-01 4.62118585774E-01 4.71428900775E-01 4.80926050592E-01 - 4.90614054319E-01 5.00496715866E-01 5.10577710360E-01 5.20861137158E-01 - 5.31351010017E-01 5.42051500820E-01 5.52966687642E-01 5.64100924520E-01 - 5.75458560667E-01 5.87044124969E-01 5.98861921944E-01 6.10916885150E-01 - 6.23213432887E-01 6.35756593959E-01 6.48551208219E-01 6.61602109536E-01 - 6.74914733164E-01 6.88493900437E-01 7.02345140294E-01 7.16473761385E-01 - 7.30885300054E-01 7.45585360608E-01 7.60579586177E-01 7.75873925064E-01 - 7.91474222591E-01 8.07386564518E-01 8.23617135123E-01 8.40172185919E-01 - 8.57058157270E-01 8.74281597518E-01 8.91849102579E-01 9.09767534001E-01 - 9.28043743635E-01 9.46684828937E-01 9.65697964379E-01 9.85090372845E-01 - 1.00486971985E+00 1.02504338057E+00 1.04561925700E+00 1.06660513776E+00 - 1.08800913863E+00 1.10983942140E+00 1.13210428156E+00 1.15481231374E+00 - 1.17797211225E+00 1.20159251622E+00 1.22568252163E+00 1.25025126973E+00 - 1.27530809398E+00 1.30086248834E+00 1.32692415772E+00 1.35350285496E+00 - 1.38060874723E+00 1.40825193349E+00 1.43644290079E+00 1.46519218643E+00 - 1.49451061644E+00 1.52440910092E+00 1.55489894508E+00 1.58599137836E+00 - 1.61769809404E+00 1.65003084586E+00 1.68300160915E+00 1.71662266383E+00 - 1.75090636348E+00 1.78586538927E+00 1.82151263529E+00 1.85786112710E+00 - 1.89492425371E+00 1.93271553868E+00 1.97124873777E+00 2.01053792868E+00 - 2.05059727967E+00 2.09144137556E+00 2.13308491797E+00 2.17554285909E+00 - 2.21883048437E+00 2.26296327962E+00 2.30795690790E+00 2.35382743451E+00 - 2.40059109298E+00 2.44826437863E+00 2.49686404925E+00 2.54640715272E+00 - 2.59691100290E+00 2.64839311670E+00 2.70087136633E+00 2.75436380701E+00 - 2.80888884462E+00 2.86446508636E+00 2.92111144931E+00 2.97884711543E+00 - 3.03769151737E+00 3.09766437327E+00 3.15878570104E+00 3.22107569128E+00 - 3.28455494569E+00 3.34924418728E+00 3.41516451700E+00 3.48233720112E+00 - 3.55078386516E+00 3.62052629146E+00 3.69158659292E+00 3.76398705954E+00 - 3.83775031732E+00 3.91289912289E+00 3.98945651928E+00 4.06744580465E+00 - 4.14689041428E+00 4.22781405022E+00 4.31024061087E+00 4.39419415340E+00 - 4.47969894201E+00 4.56677939857E+00 4.65546009097E+00 4.74576574180E+00 - 4.83772119589E+00 4.93135139610E+00 5.02668139059E+00 5.12373630312E+00 - 5.22254129837E+00 5.32312158134E+00 5.42550236967E+00 5.52970887019E+00 - 5.63576620240E+00 5.74369950610E+00 5.85353372849E+00 5.96529374712E+00 - 6.07900423703E+00 6.19468970100E+00 6.31237436708E+00 6.43208221996E+00 - 6.55383688762E+00 6.67766163482E+00 6.80357931557E+00 6.93161230090E+00 - 7.06178243079E+00 7.19411096514E+00 7.32861851506E+00 7.46532497207E+00 - 7.60424945088E+00 7.74541020604E+00 7.88882455526E+00 8.03450880478E+00 - 8.18247817299E+00 8.33274665869E+00 8.48532699045E+00 8.64023052331E+00 - 8.79746709035E+00 8.95704494600E+00 9.11897060804E+00 9.28324875901E+00 - 9.44988211067E+00 9.61887125933E+00 9.79021455497E+00 9.96390795883E+00 - 1.01399448600E+01 1.03183159435E+01 1.04990090029E+01 1.06820087606E+01 - 1.08672966938E+01 1.10548508143E+01 1.12446455035E+01 1.14366512463E+01 - 1.16308344754E+01 1.18271572720E+01 1.20255771833E+01 1.22260469272E+01 - 1.24285141709E+01 1.26329212168E+01 1.28392047737E+01 1.30472956178E+01 - 1.32571183273E+01 1.34685909436E+01 1.36816246649E+01 1.38961235176E+01 - 1.41119839871E+01 1.43290946983E+01 1.45473360185E+01 1.47665797060E+01 - 1.49866885194E+01 1.52075158035E+01 1.54289051230E+01 1.56506898231E+01 - 1.58726926068E+01 1.60947251257E+01 1.63165875356E+01 1.65380680424E+01 - 1.67589424789E+01 1.69789738430E+01 1.71979118465E+01 1.74154924594E+01 - 1.76314374651E+01 1.78454540033E+01 1.80572341229E+01 1.82664543519E+01 - 1.84727752466E+01 1.86758410060E+01 1.88752790284E+01 1.90706995497E+01 - 1.92616952775E+01 1.94478410206E+01 1.96286934197E+01 1.98037906272E+01 - 1.99726520895E+01 2.01347783396E+01 2.02896508421E+01 2.04367318877E+01 - 2.05754645810E+01 2.07052728321E+01 2.08255614822E+01 2.09357164735E+01 - 2.10351051166E+01 2.11230764622E+01 2.11989617590E+01 2.12620750372E+01 - 2.13117138260E+01 2.13471599660E+01 2.13676806038E+01 2.13725293241E+01 - 2.13609474254E+01 2.13321654084E+01 2.12854046171E+01 2.12198790785E+01 - 2.11347975734E+01 2.10293659110E+01 2.09027894150E+01 2.07542756949E+01 - 2.05830376271E+01 2.03882966353E+01 2.01692862098E+01 1.99252557452E+01 - 1.96554746472E+01 1.93592367520E+01 1.90358650490E+01 1.86847167111E+01 - 1.83051884675E+01 1.78967222713E+01 1.74588112849E+01 1.69910062346E+01 - 1.64929220018E+01 1.59642445969E+01 1.54047383834E+01 1.48142536104E+01 - 1.41927342086E+01 1.35402258066E+01 1.28568840144E+01 1.21429828358E+01 - 1.13989232778E+01 1.06252420333E+01 9.82262021869E+00 8.99189213902E+00 - 8.13405393942E+00 7.25027215402E+00 6.34189199103E+00 5.41044534438E+00 - 4.45765835511E+00 3.48545844818E+00 2.49598072238E+00 1.49157355580E+00 - 4.74803248205E-01 -5.51542387131E-01 -1.58445175511E+00 -2.62068861183E+00 - -3.65679289766E+00 -4.68908341062E+00 -5.71366258295E+00 -6.72642359869E+00 - -7.72306009344E+00 -8.69907871323E+00 -9.64981478007E+00 -1.05704514081E+01 - -1.14560422595E+01 -1.23015383398E+01 -1.31018190218E+01 -1.38517276432E+01 - -1.45461119031E+01 -1.51798693057E+01 -1.57479978564E+01 -1.62456521667E+01 - -1.66682050235E+01 -1.70113145040E+01 -1.72709964397E+01 -1.74437020827E+01 - -1.75264005271E+01 -1.75166653057E+01 -1.74127643092E+01 -1.72137518963E+01 - -1.69195616623E+01 -1.65310979742E+01 -1.60503237732E+01 -1.54803416179E+01 - -1.48254641763E+01 -1.40912695042E+01 -1.32846354795E+01 -1.24137465253E+01 - -1.14880643914E+01 -1.05182530736E+01 -9.51604606466E+00 -8.49404178344E+00 - -7.46541042492E+00 -6.44349225765E+00 -5.44126374269E+00 -4.47064346591E+00 - -3.54160479372E+00 -2.66105614591E+00 -1.83144283877E+00 -1.05275662009E+00 - -3.35169824167E-01 3.07306619074E-01 8.59812985660E-01 1.30665763522E+00 - 1.63134308049E+00 1.81659958195E+00 1.84444773268E+00 1.69609121578E+00 - 1.35358844042E+00 7.84310129423E-01 9.34042353400E-02 -9.44140738031E-03 - 7.83490373166E-04 -2.43535300207E-04 -1.50352382887E-04 -1.68199365630E-04 - -1.74554928874E-04 -1.81619329030E-04 -1.88186155070E-04 -1.94383210815E-04 - -2.00206189198E-04 - - - 6 Number of nonzero Dij - 1 1 9.59525296517E-01 - 1 2 -2.64711790879E+00 - 2 2 4.55137672493E+00 - 3 3 1.25561736448E+00 - 3 4 1.70238011803E+00 - 4 4 2.30001024705E+00 - - - 0 nqf. If not zero, Qij's inside rinner are computed using qfcoef's - 1 1 0 i j (l(j)) - -1.02249591351E-01 Q_int - -1.71522649031E-07 -1.74987635258E-07 -1.78522618803E-07 -1.82129013704E-07 - -1.85808262566E-07 -1.89561837133E-07 -1.93391238881E-07 -1.97297999621E-07 - -2.01283682104E-07 -2.05349880653E-07 -2.09498221798E-07 -2.13730364927E-07 - -2.18048002950E-07 -2.22452862975E-07 -2.26946707000E-07 -2.31531332619E-07 - -2.36208573739E-07 -2.40980301313E-07 -2.45848424091E-07 -2.50814889381E-07 - -2.55881683831E-07 -2.61050834220E-07 -2.66324408270E-07 -2.71704515477E-07 - -2.77193307948E-07 -2.82792981266E-07 -2.88505775368E-07 -2.94333975441E-07 - -3.00279912836E-07 -3.06345965997E-07 -3.12534561420E-07 -3.18848174617E-07 - -3.25289331107E-07 -3.31860607431E-07 -3.38564632176E-07 -3.45404087032E-07 - -3.52381707862E-07 -3.59500285796E-07 -3.66762668349E-07 -3.74171760559E-07 - -3.81730526149E-07 -3.89441988713E-07 -3.97309232927E-07 -4.05335405779E-07 - -4.13523717830E-07 -4.21877444500E-07 -4.30399927375E-07 -4.39094575545E-07 - -4.47964866970E-07 -4.57014349866E-07 -4.66246644128E-07 -4.75665442779E-07 - -4.85274513444E-07 -4.95077699858E-07 -5.05078923406E-07 -5.15282184687E-07 - -5.25691565119E-07 -5.36311228568E-07 -5.47145423018E-07 -5.58198482262E-07 - -5.69474827646E-07 -5.80978969829E-07 -5.92715510592E-07 -6.04689144677E-07 - -6.16904661666E-07 -6.29366947894E-07 -6.42080988407E-07 -6.55051868956E-07 - -6.68284778027E-07 -6.81785008922E-07 -6.95557961872E-07 -7.09609146199E-07 - -7.23944182521E-07 -7.38568804998E-07 -7.53488863625E-07 -7.68710326575E-07 - -7.84239282585E-07 -8.00081943389E-07 -8.16244646209E-07 -8.32733856281E-07 - -8.49556169448E-07 -8.66718314798E-07 -8.84227157352E-07 -9.02089700810E-07 - -9.20313090358E-07 -9.38904615520E-07 -9.57871713077E-07 -9.77221970040E-07 - -9.96963126687E-07 -1.01710307966E-06 -1.03764988511E-06 -1.05861176194E-06 - -1.07999709509E-06 -1.10181443887E-06 -1.12407252040E-06 -1.14678024310E-06 - -1.16994669025E-06 -1.19358112862E-06 -1.21769301217E-06 -1.24229198585E-06 - 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-3.58569989977E-06 -3.65813534921E-06 -3.73203407165E-06 -3.80742562635E-06 - -3.88434016967E-06 -3.96280846713E-06 -4.04286190571E-06 -4.12453250643E-06 - -4.20785293712E-06 -4.29285652551E-06 -4.37957727257E-06 -4.46804986606E-06 - -4.55830969445E-06 -4.65039286105E-06 -4.74433619846E-06 -4.84017728331E-06 - -4.93795445124E-06 -5.03770681229E-06 -5.13947426652E-06 -5.24329751994E-06 - -5.34921810083E-06 -5.45727837633E-06 -5.56752156938E-06 -5.67999177600E-06 - -5.79473398297E-06 -5.91179408573E-06 -6.03121890684E-06 -6.15305621463E-06 - -6.27735474232E-06 -6.40416420754E-06 -6.53353533215E-06 -6.66551986261E-06 - -6.80017059058E-06 -6.93754137409E-06 -7.07768715909E-06 -7.22066400135E-06 - -7.36652908895E-06 -7.51534076513E-06 -7.66715855157E-06 -7.82204317227E-06 - -7.98005657778E-06 -8.14126196999E-06 -8.30572382739E-06 -8.47350793088E-06 - -8.64468139004E-06 -8.81931266998E-06 -8.99747161874E-06 -9.17922949517E-06 - -9.36465899746E-06 -9.55383429220E-06 -9.74683104403E-06 -9.94372644589E-06 - 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-2.87002809480E-05 -2.92800334661E-05 -2.98714964718E-05 -3.04749064799E-05 - -3.10905047810E-05 -3.17185375380E-05 -3.23592558841E-05 -3.30129160235E-05 - -3.36797793335E-05 -3.43601124687E-05 -3.50541874682E-05 -3.57622818633E-05 - -3.64846787894E-05 -3.72216670980E-05 -3.79735414729E-05 -3.87406025476E-05 - -3.95231570251E-05 -4.03215178007E-05 -4.11360040870E-05 -4.19669415410E-05 - -4.28146623943E-05 -4.36795055861E-05 -4.45618168978E-05 -4.54619490917E-05 - -4.63802620517E-05 -4.73171229265E-05 -4.82729062768E-05 -4.92479942244E-05 - -5.02427766050E-05 -5.12576511235E-05 -5.22930235131E-05 -5.33493076967E-05 - -5.44269259528E-05 -5.55263090833E-05 -5.66478965860E-05 -5.77921368296E-05 - -5.89594872326E-05 -6.01504144463E-05 -6.13653945401E-05 -6.26049131924E-05 - -6.38694658836E-05 -6.51595580941E-05 -6.64757055059E-05 -6.78184342082E-05 - -6.91882809072E-05 -7.05857931405E-05 -7.20115294948E-05 -7.34660598292E-05 - -7.49499655022E-05 -7.64638396034E-05 -7.80082871904E-05 -7.95839255294E-05 - 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1.40000000000E+00 Local Potential cutoff radius -nl pn l occ Rcut Rcut US E pseu -2S 1 0 2.00 1.40000000000 1.60000000000 0.00000000000 -2S 1 0 0.00 1.40000000000 1.60000000000 0.00000000000 -2P 2 1 4.00 1.40000000000 1.60000000000 0.00000000000 -2P 2 1 0.00 1.40000000000 1.60000000000 0.00000000000 -3D 3 2 -2.00 1.40000000000 1.40000000000 0.00000000000 - - - - - 0 Version Number - O Element - US Ultrasoft pseudopotential - F Nonlinear Core Correction - SLA PZ NOGX NOGC PZ Exchange-Correlation functional - 6.00000000000 Z valence - -31.31422127500 Total energy - 0.0000000 0.0000000 Suggested cutoff for wfc and rho - 2 Max angular momentum component - 1269 Number of points in mesh - 2 4 Number of Wavefunctions, Number of Projectors - Wavefunctions nl l occ - 2S 0 2.00 - 2P 1 4.00 - - - - - - 3.09844022083E-04 3.12958006275E-04 3.16103286529E-04 3.19280177374E-04 - 3.22488996503E-04 3.25730064801E-04 3.29003706377E-04 3.32310248597E-04 - 3.35650022119E-04 3.39023360923E-04 3.42430602346E-04 3.45872087114E-04 - 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2.19457432081E-03 2.23890676124E-03 2.28413309494E-03 2.33027685393E-03 - 2.37734969715E-03 2.42537583272E-03 2.47437145293E-03 2.52435687505E-03 - 2.57534961005E-03 2.62737650044E-03 2.68045102322E-03 2.73460026182E-03 - 2.78984026244E-03 2.84619931452E-03 2.90369525199E-03 2.96235255827E-03 - 3.02219457634E-03 3.08324592778E-03 3.14553227840E-03 3.20907376485E-03 - 3.27390024976E-03 3.34003618668E-03 3.40750985427E-03 3.47634360115E-03 - 3.54656833238E-03 3.61821327443E-03 3.69130495678E-03 3.76587108869E-03 - 3.84194627192E-03 3.91955811234E-03 3.99873408350E-03 4.07951265593E-03 - 4.16192431638E-03 4.24599653664E-03 4.33177148477E-03 4.41927352577E-03 - 4.50854899427E-03 4.59962645573E-03 4.69254228110E-03 4.78733373952E-03 - 4.88404221113E-03 4.98270242402E-03 5.08335926117E-03 5.18604658811E-03 - 5.29080689703E-03 5.39768723811E-03 5.50672202980E-03 5.61796304087E-03 - 5.73144869143E-03 5.84722645246E-03 5.96534552172E-03 6.08584839117E-03 - 6.20878952073E-03 6.33420613314E-03 6.46216416607E-03 6.59270269973E-03 - 6.72587800057E-03 6.86174519068E-03 7.00035485987E-03 7.14176702679E-03 - 7.28603275986E-03 7.43321586171E-03 7.58336973903E-03 7.73655484487E-03 - 7.89283622112E-03 8.05227528936E-03 8.21493493470E-03 8.38087847552E-03 - 8.55017508169E-03 8.72289053120E-03 8.89909875139E-03 9.07885824189E-03 - 9.26225566819E-03 9.44935497000E-03 9.64023306767E-03 9.83496831963E-03 - 1.00336344424E-02 1.02363131352E-02 1.04430905681E-02 1.06540413440E-02 - 1.08692543785E-02 1.10888106759E-02 1.13128047262E-02 1.15413254965E-02 - 1.17744567692E-02 1.20123011468E-02 1.22549467285E-02 1.25024960098E-02 - 1.27550416618E-02 1.30126921942E-02 1.32755443620E-02 1.35437062358E-02 - 1.38172853847E-02 1.40963895398E-02 1.43811307399E-02 1.46716231403E-02 - 1.49679832846E-02 1.52703286744E-02 1.55787804390E-02 1.58934639557E-02 - 1.62145006881E-02 1.65420258796E-02 1.68761600709E-02 1.72170461244E-02 - 1.75648185001E-02 1.79196115064E-02 1.82815724718E-02 1.86508435937E-02 - 1.90275710586E-02 1.94119105260E-02 1.98040047270E-02 2.02040833195E-02 - 2.06120308712E-02 2.10285159970E-02 2.14531939098E-02 2.18866058090E-02 - 2.23285475674E-02 2.27796036001E-02 2.32398423850E-02 2.37091157902E-02 - 2.41880351557E-02 2.46765956540E-02 2.51748668541E-02 2.56837772579E-02 - 2.62019810297E-02 2.67317338186E-02 2.72711969379E-02 2.78225444920E-02 - 2.83840400206E-02 2.89574168146E-02 2.95425573893E-02 3.01389924070E-02 - 3.07478012629E-02 3.13687584772E-02 3.20025231786E-02 3.26487126556E-02 - 3.33082623830E-02 3.39807636280E-02 3.46672834603E-02 3.53674433728E-02 - 3.60816753944E-02 3.68104500942E-02 3.75539860210E-02 3.83123044643E-02 - 3.90861083210E-02 3.98756436117E-02 4.06808703742E-02 4.15024555141E-02 - 4.23407079906E-02 4.31958386988E-02 4.40681423564E-02 4.49581731653E-02 - 4.58661984949E-02 4.67924328793E-02 4.77373413333E-02 4.87015973562E-02 - 4.96850451922E-02 5.06884512269E-02 5.17121003990E-02 5.27564141469E-02 - 5.38218132094E-02 5.49087478739E-02 5.60175909991E-02 5.71488220208E-02 - 5.83029225827E-02 5.94802761638E-02 6.06814683862E-02 6.19067122658E-02 - 6.31569129759E-02 6.44324434875E-02 6.57333149051E-02 6.70606289917E-02 - 6.84151692528E-02 6.97960224019E-02 7.12060186623E-02 7.26435697271E-02 - 7.41103677712E-02 7.56068273573E-02 7.71335222977E-02 7.86910889183E-02 - 8.02797392322E-02 8.19007314984E-02 8.35546796448E-02 8.52413627155E-02 - 8.69625767748E-02 8.87185180078E-02 9.05095887908E-02 9.23370399026E-02 - 9.42014243076E-02 9.61030708723E-02 9.80434953012E-02 1.00022833184E-01 - 1.02042135715E-01 1.04102404545E-01 1.06203739004E-01 1.08348144857E-01 - 1.10535242659E-01 1.12766665203E-01 1.15043109516E-01 1.17365626579E-01 - 1.19734480077E-01 1.22151987282E-01 1.24617383956E-01 1.27132786581E-01 - 1.29699464841E-01 1.32316919663E-01 1.34988134290E-01 1.37712370997E-01 - 1.40492364097E-01 1.43327794443E-01 1.46220498936E-01 1.49172000736E-01 - 1.52182383329E-01 1.55253983001E-01 1.58386993491E-01 1.61583576148E-01 - 1.64844627647E-01 1.68171174195E-01 1.71564892184E-01 1.75026926698E-01 - 1.78559002572E-01 1.82161905600E-01 1.85837785106E-01 1.89587539159E-01 - 1.93412970188E-01 1.97315283313E-01 2.01296480960E-01 2.05357836927E-01 - 2.09500918613E-01 2.13727655564E-01 2.18039293014E-01 2.22438053370E-01 - 2.26925320613E-01 2.31502900457E-01 2.36172801363E-01 2.40936743037E-01 - 2.45796458033E-01 2.50754409783E-01 2.55811772241E-01 2.60971314795E-01 - 2.66234500249E-01 2.71603847863E-01 2.77081035145E-01 2.82668758887E-01 - 2.88368841706E-01 2.94183569196E-01 3.00115482516E-01 3.06166555694E-01 - 3.12339705348E-01 3.18636669109E-01 3.25060679231E-01 3.31613721473E-01 - 3.38298637888E-01 3.45117985060E-01 3.52074530225E-01 3.59170990838E-01 - 3.66410013393E-01 3.73794738769E-01 3.81327825478E-01 3.89012419565E-01 - 3.96851377845E-01 4.04848005829E-01 4.13005189702E-01 4.21326373828E-01 - 4.29814724576E-01 4.38473554378E-01 4.47306293631E-01 4.56316549734E-01 - 4.65507584227E-01 4.74883266891E-01 4.84447115845E-01 4.94202962520E-01 - 5.04154612350E-01 5.14305943847E-01 5.24660996783E-01 5.35223773199E-01 - 5.45998434833E-01 5.56989107872E-01 5.68200320534E-01 5.79636126204E-01 - 5.91301340245E-01 6.03200233988E-01 6.15337602269E-01 6.27718154246E-01 - 6.40346724618E-01 6.53228157637E-01 6.66367599758E-01 6.79770018384E-01 - 6.93440807619E-01 7.07385077605E-01 7.21608361196E-01 7.36116181162E-01 - 7.50914145734E-01 7.66007986889E-01 7.81403505138E-01 7.97106781607E-01 - 8.13123781263E-01 8.29460674363E-01 8.46123925955E-01 8.63119767052E-01 - 8.80454894058E-01 8.98135891753E-01 9.16169662753E-01 9.34563008402E-01 - 9.53323101074E-01 9.72457100258E-01 9.91972337242E-01 1.01187630767E+00 - 1.03217656456E+00 1.05288093555E+00 1.07399729765E+00 1.09553370408E+00 - 1.11749830378E+00 1.13989955440E+00 1.16274586814E+00 1.18604597225E+00 - 1.20980866213E+00 1.23404294544E+00 1.25875798820E+00 1.28396308374E+00 - 1.30966774961E+00 1.33588166427E+00 1.36261467936E+00 1.38987675405E+00 - 1.41767820216E+00 1.44602932559E+00 1.47494076088E+00 1.50442323349E+00 - 1.53448773198E+00 1.56514540753E+00 1.59640762525E+00 1.62828589209E+00 - 1.66079204996E+00 1.69393798918E+00 1.72773589941E+00 1.76219820807E+00 - 1.79733745908E+00 1.83316650467E+00 1.86969836361E+00 1.90694629592E+00 - 1.94492379824E+00 1.98364453569E+00 2.02312251001E+00 2.06337182654E+00 - 2.10440693495E+00 2.14624245029E+00 2.18889326248E+00 2.23237445653E+00 - 2.27670145288E+00 2.32188980263E+00 2.36795536890E+00 2.41491426301E+00 - 2.46278281194E+00 2.51157762763E+00 2.56131554441E+00 2.61201366772E+00 - 2.66368935885E+00 2.71636020500E+00 2.77004409179E+00 2.82475910683E+00 - 2.88052365356E+00 2.93735632298E+00 2.99527602516E+00 3.05430185630E+00 - 3.11445323244E+00 3.17574976230E+00 3.23821132535E+00 3.30185807072E+00 - 3.36671034770E+00 3.43278875781E+00 3.50011416879E+00 3.56870764394E+00 - 3.63859049093E+00 3.70978423526E+00 3.78231062380E+00 3.85619160754E+00 - 3.93144934735E+00 4.00810620638E+00 4.08618469610E+00 4.16570755908E+00 - 4.24669768390E+00 4.32917808971E+00 4.41317197301E+00 4.49870267071E+00 - 4.58579359181E+00 4.67446827640E+00 4.76475037783E+00 4.85666354651E+00 - 4.95023156631E+00 5.04547817897E+00 5.14242719137E+00 5.24110234608E+00 - 5.34152738696E+00 5.44372595882E+00 5.54772165845E+00 5.65353787820E+00 - 5.76119796042E+00 5.87072494460E+00 5.98214174846E+00 6.09547094230E+00 - 6.21073483505E+00 6.32795537331E+00 6.44715410476E+00 6.56835214135E+00 - 6.69157008718E+00 6.81682800249E+00 6.94414533836E+00 7.07354088017E+00 - 7.20503265359E+00 7.33863791335E+00 7.47437302039E+00 7.61225336853E+00 - 7.75229337019E+00 7.89450624178E+00 8.03890406873E+00 8.18549758889E+00 - 8.33429615307E+00 8.48530760772E+00 8.63853818586E+00 8.79399238912E+00 - 8.95167287180E+00 9.11158031015E+00 9.27371327383E+00 9.43806807423E+00 - 9.60463863463E+00 9.77341633663E+00 9.94438983474E+00 1.01175449208E+01 - 1.02928643352E+01 1.04703275695E+01 1.06499107145E+01 1.08315862074E+01 - 1.10153226752E+01 1.12010846718E+01 1.13888325048E+01 1.15785219409E+01 - 1.17701040071E+01 1.19635247224E+01 1.21587248279E+01 1.23556395203E+01 - 1.25541981760E+01 1.27543240323E+01 1.29559339184E+01 1.31589379273E+01 - 1.33632390718E+01 1.35687329870E+01 1.37753075734E+01 1.39828426263E+01 - 1.41912095065E+01 1.44002707334E+01 1.46098796464E+01 1.48198799661E+01 - 1.50301054503E+01 1.52403794426E+01 1.54505144941E+01 1.56603119408E+01 - 1.58695614615E+01 1.60780406898E+01 1.62855147425E+01 1.64917358398E+01 - 1.66964428248E+01 1.68993607750E+01 1.71002005648E+01 1.72986584423E+01 - 1.74944156258E+01 1.76871379087E+01 1.78764752618E+01 1.80620614649E+01 - 1.82435137684E+01 1.84204325434E+01 1.85924009949E+01 1.87589848797E+01 - 1.89197322757E+01 1.90741733783E+01 1.92218203531E+01 1.93621672133E+01 - 1.94946898021E+01 1.96188457622E+01 1.97340746634E+01 1.98397981138E+01 - 1.99354200315E+01 2.00203269422E+01 2.00938884212E+01 2.01554576198E+01 - 2.02043718972E+01 2.02399535997E+01 2.02615109635E+01 2.02683391379E+01 - 2.02597214057E+01 2.02349305303E+01 2.01932302783E+01 2.01338771569E+01 - 2.00561223133E+01 1.99592136541E+01 1.98423981862E+01 1.97049245742E+01 - 1.95460459445E+01 1.93650229391E+01 1.91611270242E+01 1.89336440720E+01 - 1.86818782056E+01 1.84051559624E+01 1.81028307032E+01 1.77742873657E+01 - 1.74189474846E+01 1.70362745396E+01 1.66257795980E+01 1.61870272736E+01 - 1.57196419697E+01 1.52233144419E+01 1.46978086200E+01 1.41429687336E+01 - 1.35587266648E+01 1.29451095686E+01 1.23022476783E+01 1.16303823174E+01 - 1.09298740473E+01 1.02012109142E+01 9.44501678469E+00 8.66205965820E+00 - 7.85325993908E+00 7.01969858649E+00 6.16262505661E+00 5.28346495639E+00 - 4.38382733300E+00 3.46551144224E+00 2.53051293690E+00 1.58102931715E+00 - 6.19464496691E-01 -3.51567641392E-01 -1.32924088452E+00 -2.31051569488E+00 - -3.29213976969E+00 -4.27065034999E+00 -5.24237852338E+00 -6.20345570683E+00 - -7.14982259624E+00 -8.07724079673E+00 -8.98130741391E+00 -9.85747288694E+00 - -1.07010623042E+01 -1.15073005142E+01 -1.22713412870E+01 -1.29883007944E+01 - -1.36532956636E+01 -1.42614858312E+01 -1.48081223950E+01 -1.52886006032E+01 - -1.56985180868E+01 -1.60337383218E+01 -1.62904592452E+01 -1.64652867949E+01 - -1.65553130163E+01 -1.65581981257E+01 -1.64722557757E+01 -1.62965403945E+01 - -1.60309351769E+01 -1.56762388866E+01 -1.52342491246E+01 -1.47078391459E+01 - -1.41010246147E+01 -1.34190158814E+01 -1.26682503668E+01 -1.18563985587E+01 - -1.09923357463E+01 -1.00860700812E+01 -9.14861569447E+00 -8.19179745120E+00 - -7.22797137602E+00 -6.26964180600E+00 -5.32895280268E+00 -4.41702727176E+00 - -3.54312237016E+00 -2.71356413558E+00 -1.93041768384E+00 -1.19340407182E+00 - -5.11934310024E-01 1.00933763881E-01 6.31342957647E-01 1.06465225380E+00 - 1.38546060119E+00 1.57763788260E+00 1.62438243885E+00 1.50812543190E+00 - 1.21204363917E+00 7.06011966167E-01 8.44273970160E-02 -8.54084165146E-03 - 7.01847751405E-04 -2.26727922758E-04 -1.42691203564E-04 -1.59029932350E-04 - -1.64990788920E-04 -1.71602971237E-04 -1.77777031988E-04 -1.83628864744E-04 - -1.89155191201E-04 - - - 6 Number of nonzero Dij - 1 1 9.63442442369E-01 - 1 2 -2.56255116839E+00 - 2 2 4.61504103547E+00 - 3 3 1.26769765322E+00 - 3 4 1.75040171447E+00 - 4 4 2.40782705081E+00 - - - 0 nqf. If not zero, Qij's inside rinner are computed using qfcoef's - 1 1 0 i j (l(j)) - -9.86551161683E-02 Q_int - -1.65699192121E-07 -1.69046536752E-07 -1.72461502185E-07 -1.75945454450E-07 - -1.79499787171E-07 -1.83125922125E-07 -1.86825309813E-07 -1.90599430034E-07 - -1.94449792485E-07 -1.98377937358E-07 -2.02385435960E-07 -2.06473891340E-07 - -2.10644938931E-07 -2.14900247203E-07 -2.19241518333E-07 -2.23670488882E-07 - -2.28188930493E-07 -2.32798650598E-07 -2.37501493142E-07 -2.42299339320E-07 - -2.47194108328E-07 -2.52187758133E-07 -2.57282286258E-07 -2.62479730574E-07 - -2.67782170122E-07 -2.73191725943E-07 -2.78710561925E-07 -2.84340885667E-07 - -2.90084949368E-07 -2.95945050722E-07 -3.01923533839E-07 -3.08022790184E-07 - -3.14245259533E-07 -3.20593430947E-07 -3.27069843770E-07 -3.33677088644E-07 - -3.40417808544E-07 -3.47294699839E-07 -3.54310513365E-07 -3.61468055530E-07 - -3.68770189435E-07 -3.76219836017E-07 -3.83819975222E-07 -3.91573647194E-07 - -3.99483953491E-07 -4.07554058327E-07 -4.15787189835E-07 -4.24186641363E-07 - -4.32755772787E-07 -4.41498011857E-07 -4.50416855567E-07 -4.59515871555E-07 - -4.68798699530E-07 -4.78269052726E-07 -4.87930719391E-07 -4.97787564299E-07 - -5.07843530296E-07 -5.18102639879E-07 -5.28568996805E-07 -5.39246787730E-07 - -5.50140283888E-07 -5.61253842793E-07 -5.72591909990E-07 -5.84159020827E-07 - -5.95959802271E-07 -6.07998974759E-07 -6.20281354089E-07 -6.32811853340E-07 - -6.45595484843E-07 -6.58637362183E-07 -6.71942702245E-07 -6.85516827303E-07 - -6.99365167144E-07 -7.13493261244E-07 -7.27906760984E-07 -7.42611431907E-07 - -7.57613156027E-07 -7.72917934183E-07 -7.88531888436E-07 -8.04461264518E-07 - -8.20712434334E-07 -8.37291898507E-07 -8.54206288981E-07 -8.71462371670E-07 - -8.89067049170E-07 -9.07027363514E-07 -9.25350498993E-07 -9.44043785027E-07 - -9.63114699099E-07 -9.82570869745E-07 -1.00242007961E-06 -1.02267026854E-06 - -1.04332953679E-06 -1.06440614825E-06 -1.08590853374E-06 -1.10784529439E-06 - -1.13022520509E-06 -1.15305721798E-06 -1.17635046606E-06 -1.20011426680E-06 - -1.22435812592E-06 -1.24909174114E-06 -1.27432500610E-06 -1.30006801430E-06 - -1.32633106312E-06 -1.35312465799E-06 -1.38045951651E-06 -1.40834657284E-06 - -1.43679698199E-06 -1.46582212430E-06 -1.49543361004E-06 -1.52564328398E-06 - -1.55646323019E-06 -1.58790577683E-06 -1.61998350112E-06 -1.65270923434E-06 - -1.68609606696E-06 -1.72015735391E-06 -1.75490671989E-06 -1.79035806482E-06 - -1.82652556944E-06 -1.86342370091E-06 -1.90106721866E-06 -1.93947118029E-06 - -1.97865094754E-06 -2.01862219248E-06 -2.05940090379E-06 -2.10100339310E-06 - -2.14344630156E-06 -2.18674660648E-06 -2.23092162813E-06 -2.27598903666E-06 - -2.32196685916E-06 -2.36887348688E-06 -2.41672768258E-06 -2.46554858807E-06 - -2.51535573179E-06 -2.56616903669E-06 -2.61800882818E-06 -2.67089584224E-06 - -2.72485123373E-06 -2.77989658486E-06 -2.83605391380E-06 -2.89334568350E-06 - -2.95179481067E-06 -3.01142467495E-06 -3.07225912826E-06 -3.13432250433E-06 - -3.19763962845E-06 -3.26223582739E-06 -3.32813693952E-06 -3.39536932515E-06 - -3.46395987710E-06 -3.53393603141E-06 -3.60532577834E-06 -3.67815767356E-06 - -3.75246084957E-06 -3.82826502735E-06 -3.90560052826E-06 -3.98449828615E-06 - -4.06498985972E-06 -4.14710744518E-06 -4.23088388910E-06 -4.31635270155E-06 - -4.40354806949E-06 -4.49250487049E-06 -4.58325868661E-06 -4.67584581869E-06 - -4.77030330082E-06 -4.86666891519E-06 -4.96498120719E-06 -5.06527950081E-06 - -5.16760391436E-06 -5.27199537656E-06 -5.37849564286E-06 -5.48714731216E-06 - -5.59799384384E-06 -5.71107957515E-06 -5.82644973893E-06 -5.94415048170E-06 - -6.06422888212E-06 -6.18673296981E-06 -6.31171174457E-06 -6.43921519596E-06 - -6.56929432329E-06 -6.70200115604E-06 -6.83738877462E-06 -6.97551133164E-06 - -7.11642407356E-06 -7.26018336275E-06 -7.40684670006E-06 -7.55647274780E-06 - -7.70912135320E-06 -7.86485357234E-06 -8.02373169458E-06 -8.18581926743E-06 - -8.35118112200E-06 -8.51988339891E-06 -8.69199357473E-06 -8.86758048897E-06 - -9.04671437160E-06 -9.22946687112E-06 -9.41591108324E-06 -9.60612158009E-06 - -9.80017444002E-06 -9.99814727805E-06 -1.02001192769E-05 -1.04061712185E-05 - -1.06163855167E-05 -1.08308462498E-05 -1.10496391941E-05 -1.12728518589E-05 - -1.15005735204E-05 -1.17328952585E-05 -1.19699099925E-05 -1.22117125183E-05 - -1.24583995468E-05 -1.27100697418E-05 -1.29668237602E-05 -1.32287642917E-05 - -1.34959961002E-05 -1.37686260654E-05 -1.40467632257E-05 -1.43305188218E-05 - -1.46200063411E-05 -1.49153415630E-05 -1.52166426053E-05 -1.55240299716E-05 - -1.58376265988E-05 -1.61575579072E-05 -1.64839518497E-05 -1.68169389638E-05 - -1.71566524229E-05 -1.75032280902E-05 -1.78568045729E-05 -1.82175232773E-05 - -1.85855284656E-05 -1.89609673133E-05 -1.93439899685E-05 -1.97347496113E-05 - -2.01334025154E-05 -2.05401081105E-05 -2.09550290459E-05 -2.13783312558E-05 - -2.18101840251E-05 -2.22507600575E-05 -2.27002355444E-05 -2.31587902352E-05 - -2.36266075092E-05 -2.41038744489E-05 -2.45907819146E-05 -2.50875246210E-05 - -2.55943012145E-05 -2.61113143533E-05 -2.66387707874E-05 -2.71768814422E-05 - -2.77258615019E-05 -2.82859304962E-05 -2.88573123874E-05 -2.94402356605E-05 - -3.00349334137E-05 -3.06416434522E-05 -3.12606083828E-05 -3.18920757112E-05 - -3.25362979403E-05 -3.31935326715E-05 -3.38640427075E-05 -3.45480961570E-05 - -3.52459665423E-05 -3.59579329079E-05 -3.66842799327E-05 -3.74252980430E-05 - -3.81812835286E-05 -3.89525386616E-05 -3.97393718165E-05 -4.05420975937E-05 - -4.13610369451E-05 -4.21965173020E-05 -4.30488727060E-05 -4.39184439425E-05 - -4.48055786765E-05 -4.57106315913E-05 -4.66339645307E-05 -4.75759466426E-05 - -4.85369545270E-05 -4.95173723859E-05 -5.05175921771E-05 -5.15380137701E-05 - -5.25790451060E-05 -5.36411023602E-05 -5.47246101088E-05 -5.58300014972E-05 - -5.69577184138E-05 -5.81082116661E-05 -5.92819411600E-05 -6.04793760839E-05 - -6.17009950959E-05 -6.29472865141E-05 -6.42187485121E-05 -6.55158893172E-05 - -6.68392274134E-05 -6.81892917481E-05 -6.95666219427E-05 -7.09717685086E-05 - -7.24052930657E-05 -7.38677685670E-05 -7.53597795270E-05 -7.68819222544E-05 - 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-2.21847668117E-04 -2.26327330781E-04 -2.30897408761E-04 -2.35559725308E-04 - -2.40316140374E-04 -2.45168551344E-04 -2.50118893790E-04 -2.55169142235E-04 - -2.60321310935E-04 -2.65577454672E-04 -2.70939669572E-04 -2.76410093925E-04 - -2.81990909038E-04 -2.87684340092E-04 -2.93492657020E-04 -2.99418175406E-04 - -3.05463257397E-04 -3.11630312633E-04 -3.17921799202E-04 -3.24340224605E-04 - -3.30888146746E-04 -3.37568174940E-04 -3.44382970941E-04 -3.51335249990E-04 - -3.58427781883E-04 -3.65663392062E-04 -3.73044962727E-04 -3.80575433969E-04 - -3.88257804925E-04 -3.96095134958E-04 -4.04090544860E-04 -4.12247218073E-04 - -4.20568401944E-04 -4.29057408996E-04 -4.37717618229E-04 -4.46552476445E-04 - -4.55565499597E-04 -4.64760274169E-04 -4.74140458578E-04 -4.83709784611E-04 - -4.93472058877E-04 -5.03431164303E-04 -5.13591061651E-04 -5.23955791060E-04 - -5.34529473631E-04 -5.45316313030E-04 -5.56320597134E-04 -5.67546699696E-04 - -5.78999082056E-04 -5.90682294875E-04 -6.02600979907E-04 -6.14759871809E-04 - 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1.00000000000E+00 Local Potential cutoff radius -nl pn l occ Rcut Rcut US E pseu -2S 2 0 2.00 10.00000000000 1.30000000000 -1.74236362000 -2P 2 1 4.00 10.00000000000 1.30000000000 -0.67659442900 - - - - - 0 Version Number - O Element - US Ultrasoft pseudopotential - F Nonlinear Core Correction - SLA PZ NOGX NOGC PZ Exchange-Correlation functional - 6.00000000000 Z valence - -31.52095287920 Total energy - 0.0000000 0.0000000 Suggested cutoff for wfc and rho - 1 Max angular momentum component - 737 Number of points in mesh - 2 4 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 - 6.98853600706E-05 7.63763039030E-05 8.29782013614E-05 8.96929490432E-05 - 9.65224759654E-05 1.03468744119E-04 1.10533749032E-04 1.17719520345E-04 - 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1.13097630625E-02 1.17088915271E-02 1.21222899907E-02 1.25504830601E-02 - 1.29940154877E-02 1.34534532055E-02 1.39293839305E-02 1.44224184088E-02 - 1.49331910599E-02 1.54623611732E-02 1.60106138598E-02 1.65786611692E-02 - 1.71672432372E-02 1.77771294410E-02 1.84091196516E-02 1.90640456136E-02 - 1.97427721216E-02 2.04461986618E-02 2.11752607341E-02 2.19309314552E-02 - 2.27142232047E-02 2.35261893061E-02 2.43679257565E-02 2.52405731621E-02 - 2.61453186319E-02 2.70833977057E-02 2.80560967204E-02 2.90647547116E-02 - 3.01107659554E-02 3.11955822395E-02 3.23207154404E-02 3.34877401259E-02 - 3.46982963303E-02 3.59540922841E-02 3.72569075897E-02 3.86085961172E-02 - 4.00110893958E-02 4.14663998477E-02 4.29766244097E-02 4.45439480394E-02 - 4.61706476327E-02 4.78590958205E-02 4.96117651516E-02 5.14312322286E-02 - 5.33201821523E-02 5.52814129392E-02 5.73178404099E-02 5.94325027065E-02 - 6.16285655588E-02 6.39093272147E-02 6.62782237773E-02 6.87388345581E-02 - 7.12948876555E-02 7.39502654758E-02 7.67090105958E-02 7.95753314803E-02 - 8.25536084270E-02 8.56483995092E-02 8.88644464792E-02 9.22066808406E-02 - 9.56802296199E-02 9.92904213486E-02 1.03042791695E-01 1.06943089026E-01 - 1.10997279757E-01 1.15211553322E-01 1.19592326863E-01 1.24146249433E-01 - 1.28880205586E-01 1.33801318425E-01 1.38916951847E-01 1.44234711803E-01 - 1.49762446608E-01 1.55508246078E-01 1.61480439052E-01 1.67687589652E-01 - 1.74138491427E-01 1.80842159679E-01 1.87807821276E-01 1.95044902044E-01 - 2.02563011034E-01 2.10371921621E-01 2.18481548951E-01 2.26901923192E-01 - 2.35643158223E-01 2.44715415644E-01 2.54128862545E-01 2.63893623841E-01 - 2.74019727352E-01 2.84517041708E-01 2.95395205978E-01 3.06663550528E-01 - 3.18331008112E-01 3.30406014375E-01 3.42896397109E-01 3.55809252798E-01 - 3.69150810280E-01 3.82926279484E-01 3.97139685319E-01 4.11793684636E-01 - 4.26889366002E-01 4.42426030617E-01 4.58400953741E-01 4.74809125428E-01 - 4.91642969500E-01 5.08892040398E-01 5.26542696332E-01 5.44577749119E-01 - 5.62976089507E-01 5.81712288359E-01 6.00756173700E-01 6.20072384174E-01 - 6.39619900062E-01 6.59351553124E-01 6.79213518057E-01 6.99144787551E-01 - 7.19076635902E-01 7.38932074863E-01 7.58625308443E-01 7.78061193461E-01 - 7.97134714627E-01 8.15730484267E-01 8.33722279113E-01 8.50972627695E-01 - 8.67332464951E-01 8.82640872548E-01 8.96724925720E-01 9.09399670745E-01 - 9.20468259364E-01 9.29722269585E-01 9.36942245196E-01 9.41898489026E-01 - 9.44352147834E-01 9.44056628877E-01 9.40759390293E-01 9.34204148771E-01 - 9.24133548157E-01 9.10292332431E-01 8.92431063643E-01 8.70310421996E-01 - 8.43706118500E-01 8.12414441688E-01 7.76258447204E-01 7.35094783028E-01 - 6.88821121369E-01 6.37384142686E-01 5.80787983913E-01 5.19103025096E-01 - 4.52474840843E-01 3.81133090195E-01 3.05400055388E-01 2.25698470209E-01 - 1.42558201161E-01 5.66212605554E-02 -3.13554575204E-02 -1.20500416421E-01 - -2.09831436007E-01 -2.98264312239E-01 -3.84626976790E-01 -4.67680145453E-01 - -5.46145390202E-01 -6.18741495405E-01 -6.84229800328E-01 -7.41468963824E-01 - -7.89479180088E-01 -8.27515292674E-01 -8.55147457529E-01 -8.72346955736E-01 - -8.79573410085E-01 -8.77857984336E-01 -8.68875117449E-01 -8.54992967836E-01 - -8.39290059255E-01 -8.25522731829E-01 -8.18025110285E-01 -8.21520748669E-01 - -8.40823437499E-01 -8.80395499359E-01 -9.47583182282E-01 -1.04548806296E+00 - -1.17407299736E+00 -1.32965723554E+00 -1.50378906775E+00 -1.68219362363E+00 - -1.84402478486E+00 -1.96178586936E+00 -2.00265564177E+00 -1.93186220779E+00 - -1.71970422577E+00 -1.35405768816E+00 -8.61441577693E-01 -3.38188525903E-01 - -2.10911551514E-02 2.03660002132E-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 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - - - 6 Number of nonzero Dij - 1 1 3.00417142302E+00 - 1 2 7.60773300033E-01 - 2 2 7.38433249862E-01 - 3 3 4.99764466284E+01 - 3 4 -3.48653147721E+01 - 4 4 2.42194809872E+01 - - - 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's - - 1 7.00000000000E-01 - 2 7.00000000000E-01 - 3 7.00000000000E-01 - - 1 1 0 i j (l(j)) - -2.29578003365E-01 Q_int - 0.00000000000E+00 -3.30647279128E-10 -1.34529354327E-09 -3.07901979718E-09 - -5.56831314349E-09 -8.85111862328E-09 -1.29668929015E-08 -1.79566598617E-08 - -2.38630681774E-08 -3.07304509282E-08 -3.86048873334E-08 -4.75342666766E-08 - -5.75683544977E-08 -6.87588611318E-08 -8.11595126771E-08 -9.48261244765E-08 - -1.09816677201E-07 -1.26191395626E-07 -1.44012830191E-07 -1.63345941449E-07 - -1.84258187494E-07 -2.06819614481E-07 -2.31102950343E-07 -2.57183701807E-07 - -2.85140254850E-07 -3.15053978679E-07 -3.47009333389E-07 -3.81093981412E-07 - -4.17398902888E-07 -4.56018515105E-07 -4.97050796136E-07 -5.40597412837E-07 - -5.86763853334E-07 -6.35659564179E-07 -6.87398092325E-07 -7.42097232084E-07 - -7.99879177258E-07 -8.60870678601E-07 -9.25203206819E-07 -9.93013121279E-07 - -1.06444184465E-06 -1.13963604366E-06 -1.21874781618E-06 -1.30193488492E-06 - -1.38936079781E-06 -1.48119513552E-06 -1.57761372614E-06 -1.67879886748E-06 - -1.78493955706E-06 -1.89623173018E-06 -2.01287850637E-06 -2.13509044436E-06 - -2.26308580607E-06 -2.39709082975E-06 -2.53734001271E-06 -2.68407640390E-06 - -2.83755190675E-06 -2.99802759255E-06 -3.16577402480E-06 -3.34107159484E-06 - -3.52421086926E-06 -3.71549294937E-06 -3.91522984328E-06 -4.12374485087E-06 - -4.34137296225E-06 -4.56846127012E-06 -4.80536939645E-06 -5.05246993407E-06 - -5.31014890366E-06 -5.57880622662E-06 -5.85885621446E-06 -6.15072807516E-06 - -6.45486643728E-06 -6.77173189217E-06 -7.10180155521E-06 -7.44556964643E-06 - -7.80354809147E-06 -8.17626714334E-06 -8.56427602589E-06 -8.96814359960E-06 - -9.38845905055E-06 -9.82583260337E-06 -1.02808962589E-05 -1.07543045576E-05 - -1.12467353693E-05 -1.17588907107E-05 -1.22914975910E-05 -1.28453088869E-05 - -1.34211042484E-05 -1.40196910354E-05 -1.46419052873E-05 -1.52886127261E-05 - -1.59607097946E-05 -1.66591247300E-05 -1.73848186755E-05 -1.81387868298E-05 - -1.89220596371E-05 -1.97357040180E-05 -2.05808246430E-05 -2.14585652506E-05 - -2.23701100109E-05 -2.33166849362E-05 -2.42995593409E-05 -2.53200473519E-05 - -2.63795094715E-05 -2.74793541936E-05 -2.86210396776E-05 -2.98060754785E-05 - -3.10360243382E-05 -3.23125040380E-05 -3.36371893162E-05 -3.50118138511E-05 - -3.64381723137E-05 -3.79181224902E-05 -3.94535874794E-05 -4.10465579652E-05 - -4.26990945684E-05 -4.44133302790E-05 -4.61914729738E-05 -4.80358080204E-05 - -4.99487009713E-05 -5.19326003520E-05 -5.39900405442E-05 -5.61236447699E-05 - -5.83361281786E-05 -6.06303010403E-05 -6.30090720500E-05 -6.54754517462E-05 - -6.80325560472E-05 -7.06836099099E-05 -7.34319511150E-05 -7.62810341836E-05 - -7.92344344279E-05 -8.22958521433E-05 -8.54691169441E-05 -8.87581922500E-05 - -9.21671799270E-05 -9.57003250887E-05 -9.93620210635E-05 -1.03156814533E-04 - -1.07089410849E-04 -1.11164679532E-04 -1.15387659962E-04 -1.19763567263E-04 - -1.24297798393E-04 -1.28995938443E-04 -1.33863767154E-04 -1.38907265657E-04 - -1.44132623449E-04 -1.49546245605E-04 -1.55154760243E-04 -1.60965026246E-04 - -1.66984141244E-04 -1.73219449881E-04 -1.79678552360E-04 -1.86369313285E-04 - -1.93299870807E-04 -2.00478646085E-04 -2.07914353074E-04 -2.15616008650E-04 - -2.23592943081E-04 -2.31854810861E-04 -2.40411601922E-04 -2.49273653219E-04 - -2.58451660724E-04 -2.67956691835E-04 -2.77800198198E-04 -2.87994028989E-04 - -2.98550444635E-04 -3.09482131018E-04 -3.20802214164E-04 -3.32524275439E-04 - -3.44662367261E-04 -3.57231029357E-04 -3.70245305581E-04 -3.83720761303E-04 - -3.97673501397E-04 -4.12120188851E-04 -4.27078064010E-04 -4.42564964483E-04 - -4.58599345728E-04 -4.75200302351E-04 -4.92387590128E-04 -5.10181648782E-04 - -5.28603625548E-04 -5.47675399534E-04 -5.67419606927E-04 -5.87859667053E-04 - -6.09019809335E-04 -6.30925101170E-04 -6.53601476760E-04 -6.77075766930E-04 - -7.01375729961E-04 -7.26530083481E-04 -7.52568537443E-04 -7.79521828228E-04 - -8.07421753911E-04 -8.36301210732E-04 -8.66194230806E-04 -8.97136021126E-04 - -9.29163003882E-04 -9.62312858164E-04 -9.96624563078E-04 -1.03213844233E-03 - -1.06889621031E-03 -1.10694101978E-03 -1.14631751114E-03 -1.18707186338E-03 - -1.22925184678E-03 -1.27290687733E-03 -1.31808807309E-03 -1.36484831237E-03 - -1.41324229395E-03 -1.46332659925E-03 -1.51515975666E-03 -1.56880230805E-03 - -1.62431687745E-03 -1.68176824216E-03 -1.74122340608E-03 -1.80275167570E-03 - -1.86642473850E-03 -1.93231674403E-03 -2.00050438771E-03 -2.07106699742E-03 - -2.14408662301E-03 -2.21964812876E-03 -2.29783928898E-03 -2.37875088673E-03 - -2.46247681587E-03 -2.54911418648E-03 -2.63876343381E-03 -2.73152843079E-03 - -2.82751660428E-03 -2.92683905522E-03 -3.02961068261E-03 -3.13595031173E-03 - -3.24598082644E-03 -3.35982930591E-03 -3.47762716577E-03 -3.59951030393E-03 - -3.72561925108E-03 -3.85609932615E-03 -3.99110079682E-03 -4.13077904515E-03 - -4.27529473869E-03 -4.42481400700E-03 -4.57950862390E-03 -4.73955619551E-03 - -4.90514035442E-03 -5.07645095990E-03 -5.25368430459E-03 -5.43704332770E-03 - -5.62673783491E-03 -5.82298472528E-03 -6.02600822515E-03 -6.23604012948E-03 - -6.45332005060E-03 -6.67809567473E-03 -6.91062302635E-03 -7.15116674080E-03 - -7.40000034509E-03 -7.65740654731E-03 -7.92367753485E-03 -8.19911528148E-03 - -8.48403186374E-03 -8.77874978665E-03 -9.08360231910E-03 -9.39893383908E-03 - -9.72510018899E-03 -1.00624690412E-02 -1.04114202741E-02 -1.07723463591E-02 - -1.11456527582E-02 -1.15317583326E-02 -1.19310957637E-02 -1.23441119840E-02 - -1.27712686211E-02 -1.32130424531E-02 -1.36699258757E-02 -1.41424273824E-02 - -1.46310720565E-02 -1.51364020755E-02 -1.56589772291E-02 -1.61993754484E-02 - -1.67581933498E-02 -1.73360467904E-02 -1.79335714369E-02 -1.85514233473E-02 - -1.91902795660E-02 -1.98508387312E-02 -2.05338216956E-02 -2.12399721592E-02 - -2.19700573156E-02 -2.27248685092E-02 -2.35052219061E-02 -2.43119591753E-02 - -2.51459481818E-02 -2.60080836907E-02 -2.68992880814E-02 -2.78205120716E-02 - -2.87727354500E-02 -2.97569678181E-02 -3.07742493381E-02 -3.18256514882E-02 - 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-Generated using Vanderbilt code, version 7 3 4 -Author: Vanderbilt Group Generation date: 11 12 2002 -http://www.physics.rutgers.edu/~dhv/uspp/uspp-cur/Work/082-Pb/082-Pb-ca-d-vgrp - 1 The Pseudo was generated with a Scalar-Relativistic Calculation - 2.30000000000E+00 Local Potential cutoff radius -nl pn l occ Rcut Rcut US E pseu -5D 5 2 10.00 10.00000000000 2.30000000000 -1.56457243100 -6S 6 0 2.00 10.00000000000 2.50000000000 -0.90577213100 -6P 6 1 2.00 10.00000000000 2.50000000000 -0.27269989100 - - - - - 0 Version Number - Pb Element - US Ultrasoft pseudopotential - F Nonlinear Core Correction - SLA PZ NOGX NOGC PZ Exchange-Correlation functional - 14.00000000000 Z valence - -120.16957528000 Total energy - 0.0000000 0.0000000 Suggested cutoff for wfc and rho - 2 Max angular momentum component - 899 Number of points in mesh - 3 6 Number of Wavefunctions, Number of Projectors - Wavefunctions nl l occ - 5D 2 10.00 - 6S 0 2.00 - 6P 1 2.00 - - - - - - 0.00000000000E+00 6.97811114178E-10 1.41328740082E-09 2.14687605588E-09 - 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1.00221048524E+00 1.07478929230E+00 1.13540018391E+00 1.17267482208E+00 - 1.16969709888E+00 1.10467219745E+00 9.54944257769E-01 7.07809753014E-01 - 3.82813074269E-01 8.49033178935E-02 -4.89388930979E-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 - - - 9 Number of nonzero Dij - 1 1 1.34928235542E+01 - 1 2 6.93943633095E+00 - 2 2 5.44845458079E+00 - 3 3 1.00049915303E+01 - 3 4 8.15519815376E+00 - 4 4 9.38630667282E+00 - 5 5 4.81836231934E+01 - 5 6 -5.38630587420E+01 - 6 6 6.05724937211E+01 - - - 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's - - 1 1.00000000000E+00 - 2 1.00000000000E+00 - 3 1.00000000000E+00 - 4 1.00000000000E+00 - 5 1.00000000000E+00 - - 1 1 0 i j (l(j)) - -7.64007905702E-02 Q_int - 0.00000000000E+00 1.16547485235E-16 4.78066285559E-16 1.10316655630E-15 - 2.01156577759E-15 3.22414940542E-15 4.76303473050E-15 6.65163811189E-15 - 8.91474576095E-15 1.15785882602E-14 1.46709190116E-14 1.82210968175E-14 - 2.22601728106E-14 2.68209819572E-14 3.19382393716E-14 3.76486416924E-14 - 4.39909737818E-14 5.10062210248E-14 5.87376875190E-14 6.72311204595E-14 - 7.65348410408E-14 8.66998822125E-14 9.77801336452E-14 1.09832494278E-13 - 1.22917032842E-13 1.37097156772E-13 1.52439789938E-13 1.69015559662E-13 - 1.86898993481E-13 2.06168726186E-13 2.26907717650E-13 2.49203481999E-13 - 2.73148328739E-13 2.98839616421E-13 3.26380019519E-13 3.55877809193E-13 - 3.87447148650E-13 4.21208403867E-13 4.57288470462E-13 4.95821117545E-13 - 5.36947349433E-13 5.80815786143E-13 6.27583063632E-13 6.77414254817E-13 - 7.30483312415E-13 7.86973534771E-13 8.47078055817E-13 9.11000360438E-13 - 9.78954826533E-13 1.05116729516E-12 1.12787567023E-12 1.20933054917E-12 - 1.29579588636E-12 1.38754969078E-12 1.48488475984E-12 1.58810945110E-12 - 1.69754849394E-12 1.81354384321E-12 1.93645557696E-12 2.06666284061E-12 - 2.20456483988E-12 2.35058188503E-12 2.50515648902E-12 2.66875452244E-12 - 2.84186642797E-12 3.02500849764E-12 3.21872421595E-12 3.42358567233E-12 - 3.64019504648E-12 3.86918617034E-12 4.11122617060E-12 4.36701719598E-12 - 4.63729823353E-12 4.92284701860E-12 5.22448204328E-12 5.54306466832E-12 - 5.87950134397E-12 6.23474594522E-12 6.60980222732E-12 7.00572640794E-12 - 7.42362988217E-12 7.86468207752E-12 8.33011345584E-12 8.82121866990E-12 - 9.33935988243E-12 9.88597025615E-12 1.04625576233E-11 1.10707083443E-11 - 1.17120913645E-11 1.23884624807E-11 1.31016688258E-11 1.38536535857E-11 - 1.46464609577E-11 1.54822413646E-11 1.63632569370E-11 1.72918872773E-11 - 1.82706355204E-11 1.93021347060E-11 2.03891544785E-11 2.15346081319E-11 - 2.27415600161E-11 2.40132333248E-11 2.53530182831E-11 2.67644807566E-11 - 2.82513713026E-11 2.98176346867E-11 3.14674198885E-11 3.32050906216E-11 - 3.50352363941E-11 3.69626841375E-11 3.89925104333E-11 4.11300543676E-11 - 4.33809310462E-11 4.57510458043E-11 4.82466091461E-11 5.08741524516E-11 - 5.36405444903E-11 5.65530087836E-11 5.96191418589E-11 6.28469324403E-11 - 6.62447816262E-11 6.98215241030E-11 7.35864504468E-11 7.75493305727E-11 - 8.17204383860E-11 8.61105777008E-11 9.07311094886E-11 9.55939805263E-11 - 1.00711753515E-10 1.06097638745E-10 1.11765527388E-10 1.17730026494E-10 - 1.24006495791E-10 1.30611086370E-10 1.37560781356E-10 1.44873438668E-10 - 1.52567835971E-10 1.60663717940E-10 1.69181845948E-10 1.78144050301E-10 - 1.87573285159E-10 1.97493686271E-10 2.07930631679E-10 2.18910805529E-10 - 2.30462265168E-10 2.42614511672E-10 2.55398564001E-10 2.68847036961E-10 - 2.82994223158E-10 2.97876179164E-10 3.13530816107E-10 3.29997994900E-10 - 3.47319626364E-10 3.65539776485E-10 3.84704777074E-10 4.04863342102E-10 - 4.26066690005E-10 4.48368672264E-10 4.71825908583E-10 4.96497928998E-10 - 5.22447323285E-10 5.49739898021E-10 5.78444841715E-10 6.08634898401E-10 - 6.40386550145E-10 6.73780208903E-10 7.08900418233E-10 7.45836065346E-10 - 7.84680604042E-10 8.25532289073E-10 8.68494422537E-10 9.13675612905E-10 - 9.61190047338E-10 1.01115777797E-09 1.06370502287E-09 1.11896448248E-09 - 1.17707567218E-09 1.23818527209E-09 1.30244749459E-09 1.37002447091E-09 - 1.44108665737E-09 1.51581326259E-09 1.59439269650E-09 1.67702304247E-09 - 1.76391255363E-09 1.85528017457E-09 1.95135608995E-09 2.05238230108E-09 - 2.15861323219E-09 2.27031636774E-09 2.38777292243E-09 2.51127854556E-09 - 2.64114406156E-09 2.77769624842E-09 2.92127865608E-09 3.07225246685E-09 - 3.23099739983E-09 3.39791266184E-09 3.57341794703E-09 3.75795448778E-09 - 3.95198615952E-09 4.15600064216E-09 4.37051064112E-09 4.59605517095E-09 - 4.83320090483E-09 5.08254359315E-09 5.34470955503E-09 5.62035724610E-09 - 5.91017890691E-09 6.21490229567E-09 6.53529250995E-09 6.87215390183E-09 - 7.22633209111E-09 7.59871608197E-09 7.99024048796E-09 8.40188787123E-09 - 8.83469120164E-09 9.28973644203E-09 9.76816526598E-09 1.02711779150E-08 - 1.08000362023E-08 1.13560666702E-08 1.19406639101E-08 1.25552940522E-08 - 1.32014984342E-08 1.38808974584E-08 1.45951946462E-08 1.53461809008E-08 - 1.61357389885E-08 1.69658482494E-08 1.78385895503E-08 1.87561504907E-08 - 1.97208308767E-08 2.07350484748E-08 2.18013450613E-08 2.29223927814E-08 - 2.41010008346E-08 2.53401225032E-08 2.66428625406E-08 2.80124849388E-08 - 2.94524210944E-08 3.09662783924E-08 3.25578492315E-08 3.42311205109E-08 - 3.59902836044E-08 3.78397448453E-08 3.97841365497E-08 4.18283286039E-08 - 4.39774406472E-08 4.62368548781E-08 4.86122295184E-08 5.11095129666E-08 - 5.37349586776E-08 5.64951408051E-08 5.93969706464E-08 6.24477139297E-08 - 6.56550089886E-08 6.90268858679E-08 7.25717864093E-08 7.62985853668E-08 - 8.02166126050E-08 8.43356764354E-08 8.86660881493E-08 9.32186878085E-08 - 9.80048713586E-08 1.03036619132E-07 1.08326525813E-07 1.13887831940E-07 - 1.19734457019E-07 1.25881034342E-07 1.32342947581E-07 1.39136369271E-07 - 1.46278301252E-07 1.53786617197E-07 1.61680107309E-07 1.69978525323E-07 - 1.78702637905E-07 1.87874276594E-07 1.97516392397E-07 2.07653113195E-07 - 2.18309804083E-07 2.29513130808E-07 2.41291126459E-07 2.53673261576E-07 - 2.66690517853E-07 2.80375465623E-07 2.94762345311E-07 3.09887153067E-07 - 3.25787730788E-07 3.42503860759E-07 3.60077365139E-07 3.78552210556E-07 - 3.97974618060E-07 4.18393178714E-07 4.39858975116E-07 4.62425709142E-07 - 4.86149836252E-07 5.11090706668E-07 5.37310713805E-07 5.64875450298E-07 - 5.93853872037E-07 6.24318470616E-07 6.56345454614E-07 6.90014940175E-07 - 7.25411151365E-07 7.62622630790E-07 8.01742461024E-07 8.42868497386E-07 - 8.86103612648E-07 9.31555954292E-07 9.79339214964E-07 1.02957291678E-06 - 1.08238271024E-06 1.13790068839E-06 1.19626571724E-06 1.25762378291E-06 - 1.32212835682E-06 1.38994077938E-06 1.46123066350E-06 1.53617631874E-06 - 1.61496519719E-06 1.69779436222E-06 1.78487098130E-06 1.87641284404E-06 - 1.97264890682E-06 2.07381986531E-06 2.18017875640E-06 2.29199159094E-06 - 2.40953801894E-06 2.53311202888E-06 2.66302268288E-06 2.79959488955E-06 - 2.94317021644E-06 3.09410774423E-06 3.25278496463E-06 3.41959872433E-06 - 3.59496621739E-06 3.77932602850E-06 3.97313922966E-06 4.17689053320E-06 - 4.39108950384E-06 4.61627183288E-06 4.85300067783E-06 5.10186807055E-06 - 5.36349639779E-06 5.63853995742E-06 5.92768659468E-06 6.23165942210E-06 - 6.55121862779E-06 6.88716337629E-06 7.24033380701E-06 7.61161313505E-06 - 8.00192985972E-06 8.41226008637E-06 8.84362996720E-06 9.29711826723E-06 - 9.77385906183E-06 1.02750445725E-05 1.08019281483E-05 1.13558273996E-05 - 1.19381274931E-05 1.25502846155E-05 1.31938296147E-05 1.38703718278E-05 - 1.45816031052E-05 1.53293020414E-05 1.61153384224E-05 1.69416779009E-05 - 1.78103869120E-05 1.87236378397E-05 1.96837144499E-05 2.06930176002E-05 - 2.17540712438E-05 2.28695287405E-05 2.40421794917E-05 2.52749559152E-05 - 2.65709407775E-05 2.79333749030E-05 2.93656652769E-05 3.08713935649E-05 - 3.24543250690E-05 3.41184181428E-05 3.58678340889E-05 3.77069475647E-05 - 3.96403575209E-05 4.16728987011E-05 4.38096537310E-05 4.60559658273E-05 - 4.84174521584E-05 5.09000178899E-05 5.35098709497E-05 5.62535375516E-05 - 5.91378785127E-05 6.21701064092E-05 6.53578036106E-05 6.87089412390E-05 - 7.22318991001E-05 7.59354866363E-05 7.98289649540E-05 8.39220699796E-05 - 8.82250368036E-05 9.27486252720E-05 9.75041468899E-05 1.02503493104E-04 - 1.07759165037E-04 1.13284304742E-04 1.19092728065E-04 1.25198959186E-04 - 1.31618266936E-04 1.38366702972E-04 1.45461141915E-04 1.52919323534E-04 - 1.60759897106E-04 1.69002468039E-04 1.77667646897E-04 1.86777100921E-04 - 1.96353608211E-04 2.06421114666E-04 2.17004793861E-04 2.28131109980E-04 - 2.39827883977E-04 2.52124363137E-04 2.65051294193E-04 2.78641000193E-04 - 2.92927461311E-04 3.07946399796E-04 3.23735369275E-04 3.40333848637E-04 - 3.57783340728E-04 3.76127476096E-04 3.95412122069E-04 4.15685497408E-04 - 4.36998292845E-04 4.59403797797E-04 4.82958033571E-04 5.07719893398E-04 - 5.33751289642E-04 5.61117308552E-04 5.89886372950E-04 6.20130413240E-04 - 6.51925047202E-04 6.85349768977E-04 7.20488147746E-04 7.57428036591E-04 - 7.96261792044E-04 8.37086504899E-04 8.80004242836E-04 9.25122305483E-04 - 9.72553492535E-04 1.02241638561E-03 1.07483564455E-03 1.12994231889E-03 - 1.18787417526E-03 1.24877604159E-03 1.31280016894E-03 1.38010661178E-03 - 1.45086362789E-03 1.52524809857E-03 1.60344597047E-03 1.68565272002E-03 - 1.77207384159E-03 1.86292536068E-03 1.95843437335E-03 2.05883961326E-03 - 2.16439204774E-03 2.27535550433E-03 2.39200732938E-03 2.51463908034E-03 - 2.64355725348E-03 2.77908404876E-03 2.92155817389E-03 3.07133568944E-03 - 3.22879089716E-03 3.39431727373E-03 3.56832845215E-03 3.75125925341E-03 - 3.94356677066E-03 4.14573150898E-03 4.35825858313E-03 4.58167897661E-03 - 4.81655086488E-03 5.06346100621E-03 5.32302620331E-03 5.59589483973E-03 - 5.88274849439E-03 6.18430363855E-03 6.50131341922E-03 6.83456953335E-03 - 7.18490419758E-03 7.55319221819E-03 7.94035316640E-03 8.34735366435E-03 - 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3.65463055894E-07 2.25896791807E-07 1.37948574813E-07 8.32027828932E-08 - 4.95496942541E-08 2.91267241153E-08 1.68947140848E-08 9.66663868054E-09 - 5.45403945722E-09 3.03338603449E-09 1.66244719370E-09 8.97467165625E-10 - 4.77062321814E-10 2.49602125732E-10 1.28488488245E-10 6.50495670767E-11 - 3.23746850545E-11 1.58328639313E-11 7.60524254999E-12 3.58647775931E-12 - 1.65966852075E-12 7.53293295451E-13 3.35183306288E-13 1.46135822031E-13 - 6.23967369997E-14 2.60775652523E-14 1.06619177341E-14 4.26210142256E-15 - 1.66488048685E-15 6.35121748737E-16 2.36472913972E-16 8.58778611670E-17 - 3.03991748583E-17 1.04805261785E-17 3.51541510250E-18 1.14491829588E-18 - 3.60240640061E-19 1.07815379729E-19 2.90475405409E-20 5.54736796895E-21 - 4.04229725560E-23 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 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 0.00000000000E+00 0.00000000000E+00 - diff --git a/pseudo/Pt.rel-pbe-n-rrkjus.UPF b/pseudo/Pt.rel-pbe-n-rrkjus.UPF deleted file mode 100644 index 1bc87cec0..000000000 --- a/pseudo/Pt.rel-pbe-n-rrkjus.UPF +++ /dev/null @@ -1,10953 +0,0 @@ - -Generated using "atomic" code by A. Dal Corso (espresso distribution) -Author: anonymous Generation date: 2Sep2007 -Pt - 2 The Pseudo was generated with a Fully-Relativistic Calculation - 0 2.6000000E+00 L component and cutoff radius for Local Potential -nl pn l occ Rcut Rcut US E pseu -5D 3 2 4.00 2.10000000000 2.40000000000 -0.64797028262 -5D 3 2 0.00 2.10000000000 2.40000000000 -0.20000000000 -5D 3 2 4.00 2.10000000000 2.40000000000 -0.54452487475 -5D 3 2 0.00 2.10000000000 2.40000000000 -0.20000000000 -6P 2 1 0.00 3.30000000000 3.30000000000 -0.11873242514 -6P 2 1 0.00 3.40000000000 3.40000000000 -0.07447049527 -6S 1 0 2.00 2.60000000000 2.60000000000 -0.47650100725 - - - - - 0 Version Number - Pt Element - US Ultrasoft pseudopotential - T Nonlinear Core Correction - SLA PW PBX PBC PBE Exchange-Correlation functional - 10.00000000000 Z valence - -89.74702787920 Total energy - 27.476 227.928 Suggested cutoff for wfc and rho - 2 Max angular momentum component - 1277 Number of points in mesh - 3 6 Number of Wavefunctions, Number of Projectors - Wavefunctions nl l occ - 5D 2 4.00 - 5D 2 4.00 - 6S 0 2.00 - - - - - - 1.16907944302E-05 1.18378465214E-05 1.19867483002E-05 1.21375230328E-05 - 1.22901942781E-05 1.24447858913E-05 1.26013220275E-05 1.27598271460E-05 - 1.29203260134E-05 1.30828437081E-05 1.32474056237E-05 1.34140374734E-05 - 1.35827652937E-05 1.37536154487E-05 1.39266146342E-05 1.41017898815E-05 - 1.42791685621E-05 1.44587783919E-05 1.46406474353E-05 1.48248041095E-05 - 1.50112771896E-05 1.52000958123E-05 1.53912894809E-05 1.55848880698E-05 - 1.57809218291E-05 1.59794213896E-05 1.61804177672E-05 1.63839423680E-05 - 1.65900269932E-05 1.67987038437E-05 1.70100055260E-05 1.72239650562E-05 - 1.74406158660E-05 1.76599918075E-05 1.78821271587E-05 1.81070566286E-05 - 1.83348153629E-05 1.85654389495E-05 1.87989634236E-05 1.90354252741E-05 - 1.92748614484E-05 1.95173093591E-05 1.97628068891E-05 2.00113923979E-05 - 2.02631047274E-05 2.05179832083E-05 2.07760676658E-05 2.10373984261E-05 - 2.13020163227E-05 2.15699627028E-05 2.18412794334E-05 2.21160089083E-05 - 2.23941940546E-05 2.26758783393E-05 2.29611057762E-05 2.32499209325E-05 - 2.35423689363E-05 2.38384954831E-05 2.41383468433E-05 2.44419698694E-05 - 2.47494120029E-05 2.50607212825E-05 2.53759463507E-05 2.56951364622E-05 - 2.60183414910E-05 2.63456119386E-05 2.66769989417E-05 2.70125542801E-05 - 2.73523303851E-05 2.76963803474E-05 2.80447579254E-05 2.83975175540E-05 - 2.87547143524E-05 2.91164041334E-05 2.94826434119E-05 2.98534894133E-05 - 3.02290000832E-05 3.06092340959E-05 3.09942508636E-05 3.13841105462E-05 - 3.17788740598E-05 3.21786030872E-05 3.25833600868E-05 3.29932083027E-05 - 3.34082117745E-05 3.38284353473E-05 3.42539446820E-05 3.46848062653E-05 - 3.51210874201E-05 3.55628563163E-05 3.60101819811E-05 3.64631343101E-05 - 3.69217840781E-05 3.73862029499E-05 3.78564634920E-05 3.83326391835E-05 - 3.88148044279E-05 3.93030345645E-05 3.97974058801E-05 4.02979956214E-05 - 4.08048820065E-05 4.13181442375E-05 4.18378625125E-05 4.23641180387E-05 - 4.28969930445E-05 4.34365707928E-05 4.39829355936E-05 4.45361728175E-05 - 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1.20200891272E-04 1.23243741750E-04 1.26363628018E-04 1.29562483544E-04 - 1.32842331680E-04 1.36205194824E-04 1.39653180352E-04 1.43188470374E-04 - 1.46813225538E-04 1.50529759666E-04 1.54340374388E-04 1.58247434031E-04 - 1.62253410885E-04 1.66360803176E-04 1.70572148974E-04 1.74890116608E-04 - 1.79317384740E-04 1.83856720898E-04 1.88510973365E-04 1.93283041144E-04 - 1.98175900588E-04 2.03192629683E-04 2.08336340112E-04 2.13610265010E-04 - 2.19017685656E-04 2.24561997637E-04 2.30246649831E-04 2.36075196641E-04 - 2.42051298962E-04 2.48178666712E-04 2.54461138400E-04 2.60902654934E-04 - 2.67507222723E-04 2.74278951213E-04 2.81222143979E-04 2.88341045967E-04 - 2.95640162063E-04 3.03124063915E-04 3.10797391482E-04 3.18664940566E-04 - 3.26731664391E-04 3.35002577170E-04 3.43482849904E-04 3.52177766977E-04 - 3.61092804290E-04 3.70233493006E-04 3.79605560136E-04 3.89214840038E-04 - 3.99067393376E-04 4.09169312195E-04 4.19526946678E-04 4.30146751887E-04 - 4.41035375669E-04 4.52199614295E-04 4.63646444805E-04 4.75383011263E-04 - 4.87416677289E-04 4.99754902324E-04 5.12405465298E-04 5.25376237521E-04 - 5.38675280526E-04 5.52311007565E-04 5.66291822607E-04 5.80626543881E-04 - 5.95324081611E-04 6.10393647440E-04 6.25844626402E-04 6.41686700049E-04 - 6.57929756917E-04 6.74583909947E-04 6.91659631290E-04 7.09167526351E-04 - 7.27118574864E-04 7.45523955900E-04 7.64395187381E-04 7.83744068887E-04 - 8.03582651832E-04 8.23923363085E-04 8.44778893058E-04 8.66162256401E-04 - 8.88086851358E-04 9.10566326230E-04 9.33614745552E-04 9.57246495630E-04 - 9.81476350476E-04 1.00631942472E-03 1.03179126577E-03 1.05790774117E-03 - 1.08468518246E-03 1.11214032399E-03 1.14029029274E-03 1.16915268275E-03 - 1.19874550548E-03 1.22908725360E-03 1.26019685662E-03 1.29209376605E-03 - 1.32479788704E-03 1.35832962659E-03 1.39270994508E-03 1.42796030501E-03 - 1.46410269022E-03 1.50115970786E-03 1.53915447378E-03 1.57811068271E-03 - 1.61805270711E-03 1.65900544297E-03 1.70099446962E-03 1.74404600446E-03 - 1.78818690282E-03 1.83344473560E-03 1.87984775579E-03 1.92742489389E-03 - 1.97620588797E-03 2.02622114830E-03 2.07750192120E-03 2.13008017780E-03 - 2.18398873810E-03 2.23926127914E-03 2.29593222088E-03 2.35403698885E-03 - 2.41361181358E-03 2.47469384006E-03 2.53732123321E-03 2.60153299644E-03 - 2.66736924424E-03 2.73487102717E-03 2.80408041065E-03 2.87504080962E-03 - 2.94779398549E-03 3.02239500595E-03 3.09887122722E-03 3.17729364622E-03 - 3.25769368534E-03 3.34012377333E-03 3.42465060442E-03 3.51129754541E-03 - 3.60016150081E-03 3.69124377250E-03 3.78465239758E-03 3.88041340663E-03 - 3.97859622958E-03 4.07926478017E-03 4.18247776614E-03 4.28830199114E-03 - 4.39680045826E-03 4.50804116777E-03 4.62210223432E-03 4.73903958878E-03 - 4.85893396815E-03 4.98186557572E-03 5.10790096537E-03 5.23712440116E-03 - 5.36961025082E-03 5.50545314353E-03 5.64472737729E-03 5.78751662010E-03 - 5.93392436850E-03 6.08402411331E-03 6.23792695843E-03 6.39571183058E-03 - 6.55748864391E-03 6.72335207588E-03 6.89340997044E-03 7.06776298274E-03 - 7.24652209067E-03 7.42979932517E-03 7.61770720401E-03 7.81036205801E-03 - 8.00788444436E-03 8.21039860779E-03 8.41802619065E-03 8.63090262859E-03 - 8.84915261124E-03 9.07291445352E-03 9.30233220959E-03 9.53754229061E-03 - 9.77868938171E-03 1.00259304957E-02 1.02794109592E-02 1.05392961880E-02 - 1.08057380948E-02 1.10789070505E-02 1.13589772765E-02 1.16461104291E-02 - 1.19404957511E-02 1.22423062156E-02 1.25517389678E-02 1.28689758513E-02 - 1.31942207379E-02 1.35276673680E-02 1.38695324183E-02 1.42200152804E-02 - 1.45793426691E-02 1.49477313907E-02 1.53254114061E-02 1.57126137786E-02 - 1.61095819017E-02 1.65165551858E-02 1.69337904985E-02 1.73615416580E-02 - 1.78000727310E-02 1.82496584678E-02 1.87105695144E-02 1.91830947144E-02 - 1.96675236792E-02 2.01641546665E-02 2.06732941105E-02 2.11952539557E-02 - 2.17303570678E-02 2.22789323028E-02 2.28413133245E-02 2.34178527944E-02 - 2.40088982837E-02 2.46148147775E-02 2.52359745099E-02 2.58727587853E-02 - 2.65255573779E-02 2.71947690730E-02 2.78808065367E-02 2.85840870878E-02 - 2.93050422222E-02 3.00441118562E-02 3.08017498609E-02 3.15784152096E-02 - 3.23745849334E-02 3.31907444304E-02 3.40273892889E-02 3.48850320255E-02 - 3.57641909403E-02 3.66654060811E-02 3.75892174448E-02 3.85361990983E-02 - 3.95069099681E-02 4.05019538548E-02 4.15219231202E-02 4.25674409376E-02 - 4.36391351634E-02 4.47376633739E-02 4.58636822841E-02 4.70178672640E-02 - 4.82009226626E-02 4.94135612706E-02 5.06565067099E-02 5.19305062515E-02 - 5.32363380528E-02 5.45747706453E-02 5.59466124505E-02 5.73526841180E-02 - 5.87938349277E-02 6.02709049158E-02 6.17848051883E-02 6.33364135298E-02 - 6.49266579293E-02 6.65564982215E-02 6.82268881546E-02 6.99388232450E-02 - 7.16933173435E-02 7.34914023073E-02 7.53341529025E-02 7.72226435306E-02 - 7.91579909984E-02 8.11413289876E-02 8.31738296781E-02 8.52566751743E-02 - 8.73910899232E-02 8.95783112893E-02 9.18196267842E-02 9.41163324166E-02 - 9.64697557704E-02 9.88812748135E-02 1.01352274549E-01 1.03884180274E-01 - 1.06478453973E-01 1.09136583993E-01 1.11860099532E-01 1.14650548243E-01 - 1.17509530899E-01 1.20438671061E-01 1.23439632392E-01 1.26514116299E-01 - 1.29663856228E-01 1.32890628115E-01 1.36196241396E-01 1.39582552603E-01 - 1.43051449728E-01 1.46604857985E-01 1.50244761376E-01 1.53973160595E-01 - 1.57792117988E-01 1.61703729352E-01 1.65710134296E-01 1.69813519746E-01 - 1.74016113512E-01 1.78320189306E-01 1.82728069138E-01 1.87242115762E-01 - 1.91864744540E-01 1.96598414402E-01 2.01445630098E-01 2.06408952747E-01 - 2.11490978845E-01 2.16694369578E-01 2.22021822813E-01 2.27476089055E-01 - 2.33059977806E-01 2.38776334500E-01 2.44628067930E-01 2.50618128218E-01 - 2.56749525179E-01 2.63025312236E-01 2.69448598058E-01 2.76022543325E-01 - 2.82750354491E-01 2.89635296636E-01 2.96680680724E-01 3.03889865934E-01 - 3.11266269539E-01 3.18813352040E-01 3.26534624673E-01 3.34433646122E-01 - 3.42514028047E-01 3.50779420201E-01 3.59233526852E-01 3.67880092263E-01 - 3.76722904012E-01 3.85765794638E-01 3.95012635328E-01 4.04467334741E-01 - 4.14133842888E-01 4.24016139840E-01 4.34118241394E-01 4.44444192130E-01 - 4.54998064704E-01 4.65783956675E-01 4.76805984742E-01 4.88068287906E-01 - 4.99575014634E-01 5.11330328236E-01 5.23338394163E-01 5.35603383683E-01 - 5.48129460950E-01 5.60920783502E-01 5.73981495926E-01 5.87315720324E-01 - 6.00927554350E-01 6.14821061625E-01 6.29000265825E-01 6.43469142644E-01 - 6.58231611843E-01 6.73291527635E-01 6.88652671501E-01 7.04318740585E-01 - 7.20293338161E-01 7.36579963018E-01 7.53181998077E-01 7.70102697195E-01 - 7.87345172769E-01 8.04912384931E-01 8.22807121651E-01 8.41031989107E-01 - 8.59589393851E-01 8.78481524921E-01 8.97710339384E-01 9.17277542142E-01 - 9.37184565107E-01 9.57432551785E-01 9.78022331305E-01 9.98954400771E-01 - 1.02022889661E+00 1.04184557732E+00 1.06380379238E+00 1.08610245967E+00 - 1.10874003587E+00 1.13171448961E+00 1.15502327148E+00 1.17866328092E+00 - 1.20263083885E+00 1.22692164892E+00 1.25153076844E+00 1.27645256841E+00 - 1.30168069864E+00 1.32720805145E+00 1.35302671759E+00 1.37912795196E+00 - 1.40550212687E+00 1.43213869315E+00 1.45902613429E+00 1.48615192313E+00 - 1.51350247602E+00 1.54106310580E+00 1.56881797682E+00 1.59675005412E+00 - 1.62484105868E+00 1.65307141658E+00 1.68142021170E+00 1.70986513670E+00 - 1.73838244457E+00 1.76694690211E+00 1.79553174096E+00 1.82410861384E+00 - 1.85264754904E+00 1.88111690786E+00 1.90948334514E+00 1.93771177097E+00 - 1.96576531668E+00 1.99360530420E+00 2.02119122019E+00 2.04848069496E+00 - 2.07542948631E+00 2.10199147296E+00 2.12811865046E+00 2.15376114092E+00 - 2.17886720774E+00 2.20338328303E+00 2.22725400627E+00 2.25042227489E+00 - 2.27282930987E+00 2.29441473650E+00 2.31511668195E+00 2.33487189106E+00 - 2.35361586369E+00 2.37128301120E+00 2.38780684035E+00 2.40312015874E+00 - 2.41715531112E+00 2.42984444310E+00 2.44111979715E+00 2.45091404274E+00 - 2.45916064078E+00 2.46579424818E+00 2.47075116000E+00 2.47396979532E+00 - 2.47539122685E+00 2.47495975525E+00 2.47262353278E+00 2.46833523455E+00 - 2.46205278014E+00 2.45374010775E+00 2.44336799737E+00 2.43091494828E+00 - 2.41636810528E+00 2.39972423635E+00 2.38099075698E+00 2.36018679966E+00 - 2.33734432483E+00 2.31250926674E+00 2.28574270910E+00 2.25712208340E+00 - 2.22674237693E+00 2.19471734474E+00 2.16118070640E+00 2.12628731707E+00 - 2.09021429245E+00 2.05316206739E+00 2.01535536791E+00 1.97704406736E+00 - 1.93850390096E+00 1.90003700684E+00 1.86197225669E+00 1.82466534253E+00 - 1.78849857460E+00 1.75388034988E+00 1.72124424496E+00 1.69104768231E+00 - 1.66377012410E+00 1.63991073790E+00 1.61998548551E+00 1.60452358313E+00 - 1.59406328107E+00 1.58914692069E+00 1.59031522244E+00 1.59810077274E+00 - 1.61302068239E+00 1.63556839936E+00 1.66620467760E+00 1.70534771247E+00 - 1.75336248094E+00 1.81054934267E+00 1.87713198414E+00 1.95324482461E+00 - 2.03892002489E+00 2.13407428831E+00 2.23849567449E+00 2.35183069091E+00 - 2.47357197485E+00 2.60304691503E+00 2.73940761580E+00 2.88162264251E+00 - 3.02847102758E+00 3.17853905509E+00 3.33022035848E+00 3.48171989165E+00 - 3.63106232916E+00 3.77610543815E+00 3.91455893729E+00 4.04400929282E+00 - 4.16195082996E+00 4.26582342389E+00 4.35305689373E+00 4.42112205674E+00 - 4.46758818667E+00 4.49018638780E+00 4.48687812043E+00 4.45592781000E+00 - 4.39597814356E+00 4.30612629359E+00 4.18599893528E+00 4.03582352106E+00 - 3.85649285920E+00 3.64961961665E+00 3.41757690639E+00 3.16352064799E+00 - 2.89138886648E+00 2.60587251962E+00 2.31235178205E+00 2.01679093310E+00 - 1.72558406560E+00 1.44534270366E+00 1.18261506423E+00 9.43525091833E-01 - 7.33317528480E-01 5.55793178747E-01 4.12616238088E-01 3.02473141844E-01 - 2.20059929363E-01 1.57298701694E-01 1.11639087044E-01 8.22094956279E-02 - 6.79177328845E-02 6.74472565570E-02 7.92561830748E-02 1.01579421255E-01 - 1.32434310087E-01 1.69630130022E-01 2.10781839435E-01 2.53328360866E-01 - 2.94555702053E-01 3.31625146802E-01 3.61606681663E-01 3.81517742492E-01 - 3.88367309791E-01 3.79204893835E-01 3.51177399431E-01 3.01562002608E-01 - 2.28080232367E-01 1.26522118783E-01 1.45373050181E-02 -1.43677064937E-03 - 1.47556125994E-04 -9.02120411457E-06 6.91376935955E-06 5.66311847810E-06 - 6.03951900278E-06 6.18351565946E-06 6.28520444003E-06 6.33145346319E-06 - 6.32940491556E-06 - 3.40 3.40 - 6P - - - 8 Number of nonzero Dij - 1 1 -2.76801641410E+00 - 1 2 -4.81511968938E+00 - 2 2 -8.53110063635E+00 - 3 3 -2.60411026024E+00 - 3 4 -3.35334485262E+00 - 4 4 -4.33249127866E+00 - 5 5 3.98477616209E-02 - 6 6 5.26500399833E-02 - - - 0 nqf. If not zero, Qij's inside rinner are computed using qfcoef's - 1 1 2 i j (l(j)) - 3.64379416709E-01 Q_int - 1.06215238861E-29 1.14487722550E-29 1.23404501606E-29 1.33015756428E-29 - 1.43375575671E-29 1.54542260638E-29 1.66578653382E-29 1.79552490355E-29 - 1.93536783603E-29 2.08610231657E-29 2.24857662414E-29 2.42370510518E-29 - 2.61247331927E-29 2.81594358542E-29 3.03526096048E-29 3.27165968307E-29 - 3.52647011943E-29 3.80112625025E-29 4.09717374061E-29 4.41627863838E-29 - 4.76023675014E-29 5.13098374737E-29 5.53060605966E-29 5.96135261642E-29 - 6.42564750299E-29 6.92610360255E-29 7.46553730046E-29 8.04698433389E-29 - 8.67371687579E-29 9.34926194953E-29 1.00774212777E-28 1.08622926769E-28 - 1.17082931185E-28 1.26201835861E-28 1.36030958685E-28 1.46625614393E-28 - 1.58045425865E-28 1.70354659657E-28 1.83622587670E-28 1.97923876990E-28 - 2.13339010085E-28 2.29954737731E-28 2.47864567216E-28 2.67169288562E-28 - 2.87977541738E-28 3.10406428043E-28 3.34582169113E-28 3.60640817247E-28 - 3.88729021063E-28 4.19004850782E-28 4.51638687790E-28 4.86814183482E-28 - 5.24729292787E-28 5.65597388184E-28 6.09648460488E-28 6.57130413152E-28 - 7.08310457380E-28 7.63476615892E-28 8.22939343815E-28 8.87033275810E-28 - 9.56119109271E-28 1.03058563421E-27 1.11085192120E-27 1.19736967980E-27 - 1.29062580056E-27 1.39114509509E-27 1.49949324952E-27 1.61628000796E-27 - 1.74216260390E-27 1.87784945893E-27 2.02410416944E-27 2.18174980388E-27 - 2.35167353470E-27 2.53483163099E-27 2.73225484008E-27 2.94505418815E-27 - 3.17442723275E-27 3.42166480215E-27 3.68815825968E-27 3.97540733385E-27 - 4.28502855824E-27 4.61876436875E-27 4.97849290947E-27 5.36623860209E-27 - 5.78418353871E-27 6.23467976180E-27 6.72026250066E-27 7.24366443877E-27 - 7.80783109236E-27 8.41593738666E-27 9.07140552329E-27 9.77792423910E-27 - 1.05394695651E-26 1.13603272021E-26 1.22451166391E-26 1.31988171499E-26 - 1.42267958152E-26 1.53348377258E-26 1.65291785396E-26 1.78165395734E-26 - 1.92041656280E-26 2.06998657595E-26 2.23120572255E-26 2.40498128547E-26 - 2.59229121052E-26 2.79418961002E-26 3.01181269489E-26 3.24638516891E-26 - 3.49922712085E-26 3.77176145348E-26 4.06552189116E-26 4.38216161103E-26 - 4.72346254658E-26 5.09134541562E-26 5.48788052947E-26 5.91529944390E-26 - 6.37600751746E-26 6.87259744804E-26 7.40786386361E-26 7.98481904934E-26 - 8.60670989970E-26 9.27703619073E-26 9.99957027562E-26 1.07783783140E-25 - 1.16178431550E-25 1.25226890022E-25 1.34980079996E-25 1.45492888887E-25 - 1.56824478969E-25 1.69038620320E-25 1.82204049696E-25 1.96394857356E-25 - 2.11690904017E-25 2.28178270279E-25 2.45949741059E-25 2.65105327744E-25 - 2.85752831027E-25 3.08008447565E-25 3.31997423892E-25 3.57854761262E-25 - 3.85725975389E-25 4.15767915352E-25 4.48149646289E-25 4.83053400833E-25 - 5.20675604648E-25 5.61227981847E-25 6.04938746494E-25 6.52053886912E-25 - 7.02838550016E-25 7.57578533461E-25 8.16581894012E-25 8.80180681172E-25 - 9.48732805837E-25 1.02262405449E-24 1.10227026027E-24 1.18811964311E-24 - 1.28065533220E-24 1.38039808480E-24 1.48790921695E-24 1.60379376228E-24 - 1.72870387695E-24 1.86334250977E-24 2.00846735810E-24 2.16489513192E-24 - 2.33350614999E-24 2.51524929392E-24 2.71114734817E-24 2.92230275590E-24 - 3.14990382313E-24 3.39523140605E-24 3.65966611927E-24 3.94469610540E-24 - 4.25192540976E-24 4.58308300736E-24 4.94003253300E-24 5.32478276906E-24 - 5.73949895022E-24 6.18651494865E-24 6.66834640815E-24 7.18770490130E-24 - 7.74751318921E-24 8.35092166973E-24 9.00132610680E-24 9.70238674052E-24 - 1.04580488857E-23 1.12725651346E-23 1.21505192890E-23 1.30968521563E-23 - 1.41168893543E-23 1.52163712821E-23 1.64014854250E-23 1.76789011751E-23 - 1.90558073646E-23 2.05399527218E-23 2.21396894778E-23 2.38640203706E-23 - 2.57226493084E-23 2.77260359801E-23 2.98854547187E-23 3.22130579489E-23 - 3.47219445766E-23 3.74262337050E-23 4.03411440915E-23 4.34830797935E-23 - 4.68697224844E-23 5.05201309596E-23 5.44548483927E-23 5.86960179448E-23 - 6.32675073781E-23 6.81950433754E-23 7.35063563199E-23 7.92313363523E-23 - 8.54022015813E-23 9.20536793957E-23 9.92232018971E-23 1.06951116555E-22 - 1.15280913265E-22 1.24259469100E-22 1.33937312110E-22 1.44368905682E-22 - 1.55612955034E-22 1.67732737593E-22 1.80796459093E-22 1.94877637413E-22 - 2.10055516311E-22 2.26415511374E-22 2.44049690713E-22 2.63057293082E-22 - 2.83545286363E-22 3.05628969538E-22 3.29432621553E-22 3.55090200712E-22 - 3.82746098550E-22 4.12555952409E-22 4.44687521316E-22 4.79321630064E-22 - 5.16653186831E-22 5.56892280052E-22 6.00265360718E-22 6.47016516766E-22 - 6.97408846707E-22 7.51725940259E-22 8.10273474279E-22 8.73380933006E-22 - 9.41403462276E-22 1.01472386815E-21 1.09375477123E-21 1.17894092868E-21 - 1.27076173723E-21 1.36973393101E-21 1.47641448953E-21 1.59140377216E-21 - 1.71534889678E-21 1.84894738146E-21 1.99295106988E-21 2.14817036241E-21 - 2.31547877677E-21 2.49581786383E-21 2.69020250636E-21 2.89972663040E-21 - 3.12556936147E-21 3.36900166027E-21 3.63139347518E-21 3.91422145183E-21 - 4.21907724310E-21 4.54767646641E-21 4.90186835856E-21 5.28364618253E-21 - 5.69515844491E-21 6.13872098683E-21 6.61683001672E-21 7.13217615805E-21 - 7.68765959117E-21 8.28640637445E-21 8.93178603663E-21 9.62743053925E-21 - 1.03772547160E-20 1.11854783042E-20 1.20566496914E-20 1.29956715126E-20 - 1.40078282402E-20 1.50988159232E-20 1.62747742424E-20 1.75423210621E-20 - 1.89085896736E-20 2.03812689379E-20 2.19686465566E-20 2.36796557116E-20 - 2.55239253378E-20 2.75118343112E-20 2.96545698579E-20 3.19641905107E-20 - 3.44536939711E-20 3.71370902552E-20 4.00294805365E-20 4.31471421307E-20 - 4.65076200974E-20 5.01298259781E-20 5.40341442230E-20 5.82425469070E-20 - 6.27787173810E-20 6.76681835526E-20 7.29384615479E-20 7.86192105622E-20 - 8.47423997711E-20 9.13424882408E-20 9.84566188516E-20 1.06124827324E-19 - 1.14390267525E-19 1.23299454321E-19 1.32902525349E-19 1.43253523172E-19 - 1.54410699405E-19 1.66436842544E-19 1.79399631306E-19 1.93372015507E-19 - 2.08432626593E-19 2.24666220149E-19 2.42164152873E-19 2.61024896697E-19 - 2.81354592949E-19 3.03267649682E-19 3.26887385512E-19 3.52346723617E-19 - 3.79788939774E-19 4.09368468664E-19 4.41251772973E-19 4.75618280179E-19 - 5.12661392308E-19 5.52589574324E-19 5.95627527292E-19 6.42017452914E-19 - 6.92020416548E-19 7.45917816386E-19 8.04012967058E-19 8.66632806573E-19 - 9.34129736200E-19 1.00688360366E-18 1.08530384074E-18 1.16983176747E-18 - 1.26094307565E-18 1.35915050589E-18 1.46500673313E-18 1.57910747688E-18 - 1.70209485368E-18 1.83466099072E-18 1.97755192085E-18 2.13157178099E-18 - 2.29758733747E-18 2.47653286390E-18 2.66941539888E-18 2.87732041326E-18 - 3.10141791871E-18 3.34296905212E-18 3.60333317281E-18 3.88397551246E-18 - 4.18647542090E-18 4.51253525404E-18 4.86398995410E-18 5.24281737597E-18 - 5.65114941778E-18 6.09128401842E-18 6.56569808945E-18 7.07706145419E-18 - 7.62825187243E-18 8.22237123537E-18 8.86276302186E-18 9.55303111414E-18 - 1.02970600791E-17 1.10990370293E-17 1.19634751858E-17 1.28952392776E-17 - 1.38995729178E-17 1.49821281128E-17 1.61489970696E-17 1.74067464803E-17 - 1.87624544766E-17 2.02237504632E-17 2.17988580524E-17 2.34966413438E-17 - 2.53266548078E-17 2.72991970540E-17 2.94253687881E-17 3.17171352818E-17 - 3.41873937085E-17 3.68500457237E-17 3.97200756975E-17 4.28136350405E-17 - 4.61481330975E-17 4.97423351203E-17 5.36164678700E-17 5.77923334460E-17 - 6.22934319780E-17 6.71450938757E-17 7.23746223776E-17 7.80114472021E-17 - 8.40872901653E-17 9.06363436986E-17 9.76954632686E-17 1.05304374784E-16 - 1.13505898158E-16 1.22346188276E-16 1.31874994740E-16 1.42145941835E-16 - 1.53216830306E-16 1.65149962632E-16 1.78012493638E-16 1.91876808417E-16 - 2.06820929673E-16 2.22928956809E-16 2.40291539189E-16 2.59006386284E-16 - 2.79178817528E-16 3.00922355010E-16 3.24359362331E-16 3.49621733201E-16 - 3.76851633683E-16 4.06202302237E-16 4.37838912073E-16 4.71939500670E-16 - 5.08695971688E-16 5.48315174909E-16 5.91020070294E-16 6.37050982692E-16 - 6.86666954272E-16 7.40147202290E-16 7.97792690386E-16 8.59927822263E-16 - 9.26902267268E-16 9.99092928160E-16 1.07690606213E-15 1.16077956701E-15 - 1.25118544555E-15 1.34863246160E-15 1.45366900316E-15 1.56688616846E-15 - 1.68892109232E-15 1.82046053163E-15 1.96224473003E-15 2.11507158363E-15 - 2.27980113115E-15 2.45736039371E-15 2.64874859164E-15 2.85504276753E-15 - 3.07740384720E-15 3.31708317278E-15 3.57542954454E-15 3.85389681116E-15 - 4.15405205115E-15 4.47758439148E-15 4.82631451298E-15 5.20220489605E-15 - 5.60737086432E-15 6.04409248843E-15 6.51482741688E-15 7.02222470612E-15 - 7.56913972784E-15 8.15865023716E-15 8.79407369232E-15 9.47898592314E-15 - 1.02172412535E-14 1.10129941911E-14 1.18707228058E-14 1.27952539297E-14 - 1.37917903190E-14 1.48659399316E-14 1.60237474847E-14 1.72717284704E-14 - 1.86169058199E-14 2.00668494238E-14 2.16297187296E-14 2.33143086576E-14 - 2.51300990912E-14 2.70873082232E-14 2.91969500557E-14 3.14708963783E-14 - 3.39219435729E-14 3.65638846218E-14 3.94115867231E-14 4.24810749514E-14 - 4.57896224330E-14 4.93558475448E-14 5.31998186821E-14 5.73431671863E-14 - 6.18092090670E-14 6.66230762030E-14 7.18118577619E-14 7.74047526329E-14 - 8.34332337302E-14 8.99312250929E-14 9.69352927763E-14 1.04484850609E-13 - 1.12622381977E-13 1.21393678871E-13 1.30848099564E-13 1.41038846342E-13 - 1.52023264871E-13 1.63863166877E-13 1.76625177952E-13 1.90381112451E-13 - 2.05208377577E-13 2.21190408943E-13 2.38417140042E-13 2.56985508293E-13 - 2.77000000480E-13 2.98573240672E-13 3.21826623933E-13 3.46890999374E-13 - 3.73907406396E-13 4.03027868276E-13 4.34416247543E-13 4.68249167967E-13 - 5.04717008349E-13 5.44024973699E-13 5.86394249823E-13 6.32063247829E-13 - 6.81288945537E-13 7.34348333352E-13 7.91539972723E-13 8.53185675964E-13 - 9.19632316885E-13 9.91253782405E-13 1.06845307615E-12 1.15166458587E-12 - 1.24135652733E-12 1.33803357868E-12 1.44223971975E-12 1.55456129257E-12 - 1.67563030018E-12 1.80612796228E-12 1.94678854775E-12 2.09840350560E-12 - 2.26182591763E-12 2.43797529765E-12 2.62784276458E-12 2.83249661820E-12 - 3.05308834907E-12 3.29085911651E-12 3.54714673499E-12 3.82339317748E-12 - 4.12115273690E-12 4.44210071646E-12 4.78804287720E-12 5.16092560039E-12 - 5.56284683106E-12 5.99606787963E-12 6.46302613425E-12 6.96634878965E-12 - 7.50886760392E-12 8.09363484945E-12 8.72394045704E-12 9.40333054656E-12 - 1.01356273480E-11 1.09249507264E-11 1.17757413369E-11 1.26927855808E-11 - 1.36812426018E-11 1.47466732068E-11 1.58950712031E-11 1.71328971095E-11 - 1.84671144325E-11 1.99052289170E-11 2.14553306919E-11 2.31261397839E-11 - 2.49270551832E-11 2.68682076401E-11 2.89605167254E-11 3.12157520547E-11 - 3.36465998667E-11 3.62667339141E-11 3.90908924434E-11 4.21349612843E-11 - 4.54160631973E-11 4.89526537712E-11 5.27646253543E-11 5.68734194244E-11 - 6.13021460808E-11 6.60757151447E-11 7.12209752829E-11 7.67668655323E-11 - 8.27445775603E-11 8.91877311564E-11 9.61325639381E-11 1.03618133553E-10 - 1.11686538680E-10 1.20383154946E-10 1.29756889821E-10 1.39860458217E-10 - 1.50750678456E-10 1.62488791087E-10 1.75140803503E-10 1.88777861473E-10 - 2.03476647901E-10 2.19319814399E-10 2.36396445624E-10 2.54802559972E-10 - 2.74641648736E-10 2.96025257976E-10 3.19073615289E-10 3.43916304620E-10 - 3.70692995392E-10 3.99554226155E-10 4.30662250944E-10 4.64191949544E-10 - 5.00331811854E-10 5.39284994829E-10 5.81270464327E-10 6.26524224133E-10 - 6.75300642220E-10 7.27873879178E-10 7.84539426963E-10 8.45615769254E-10 - 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- - - - 0 Version Number - Pt Element - US Ultrasoft pseudopotential - T Nonlinear Core Correction - SLA PZ NOGX NOGC PZ Exchange-Correlation functional - 10.00000000000 Z valence - -53.16491049328 Total energy - 0.0000000 0.0000000 Suggested cutoff for wfc and rho - 2 Max angular momentum component - 1277 Number of points in mesh - 5 6 Number of Wavefunctions, Number of Projectors - Wavefunctions nl l occ - 5D 2 4.00 - 5D 2 4.00 - 6S 0 2.00 - 6P 1 0.00 - 6P 1 0.00 - - - - - - 1.16907944302E-05 1.18378465214E-05 1.19867483002E-05 1.21375230328E-05 - 1.22901942781E-05 1.24447858913E-05 1.26013220275E-05 1.27598271460E-05 - 1.29203260134E-05 1.30828437081E-05 1.32474056237E-05 1.34140374734E-05 - 1.35827652937E-05 1.37536154487E-05 1.39266146342E-05 1.41017898815E-05 - 1.42791685621E-05 1.44587783919E-05 1.46406474353E-05 1.48248041095E-05 - 1.50112771896E-05 1.52000958123E-05 1.53912894809E-05 1.55848880698E-05 - 1.57809218291E-05 1.59794213896E-05 1.61804177672E-05 1.63839423680E-05 - 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2.16210959834E-02 2.21667153718E-02 2.27260585023E-02 2.32994693929E-02 - 2.38872982061E-02 2.44899061747E-02 2.51076610027E-02 2.57409414059E-02 - 2.63901345379E-02 2.70556365568E-02 2.77378547007E-02 2.84372050417E-02 - 2.91541140557E-02 2.98890189919E-02 3.06423677925E-02 3.14146186382E-02 - 3.22062420703E-02 3.30177185222E-02 3.38495421281E-02 3.47022170465E-02 - 3.55762609130E-02 3.64722037890E-02 3.73905881019E-02 3.83319697144E-02 - 3.92969184539E-02 4.02860164124E-02 4.12998617973E-02 4.23390654092E-02 - 4.34042535521E-02 4.44960687083E-02 4.56151633916E-02 4.67622182756E-02 - 4.79379115591E-02 4.91429575408E-02 5.03780704631E-02 5.16439951635E-02 - 5.29414836455E-02 5.42713155449E-02 5.56342764284E-02 5.70311850587E-02 - 5.84628681954E-02 5.99301779246E-02 6.14339826232E-02 6.29751747461E-02 - 6.45546660908E-02 6.61733863597E-02 6.78322972950E-02 6.95323656279E-02 - 7.12746009695E-02 7.30600181427E-02 7.48896692566E-02 7.67646201349E-02 - 7.86859692388E-02 8.06548331979E-02 8.26723614594E-02 8.47397218651E-02 - 8.68581161795E-02 8.90287667625E-02 9.12529292883E-02 9.35318826018E-02 - 9.58669377776E-02 9.82594347267E-02 1.00710740562E-01 1.03222255985E-01 - 1.05795409758E-01 1.08431665010E-01 1.11132513967E-01 1.13899483486E-01 - 1.16734131061E-01 1.19638052417E-01 1.22612870906E-01 1.25660251717E-01 - 1.28781889389E-01 1.31979517469E-01 1.35254905731E-01 1.38609860415E-01 - 1.42046225218E-01 1.45565881136E-01 1.49170749668E-01 1.52862790824E-01 - 1.56644001065E-01 1.60516423172E-01 1.64482134033E-01 1.68543256155E-01 - 1.72701951376E-01 1.76960423844E-01 1.81320920866E-01 1.85785731607E-01 - 1.90357189296E-01 1.95037669297E-01 1.99829592763E-01 2.04735422367E-01 - 2.09757669310E-01 2.14898884645E-01 2.20161666751E-01 2.25548660363E-01 - 2.31062552271E-01 2.36706075800E-01 2.42482010641E-01 2.48393179282E-01 - 2.54442450499E-01 2.60632738896E-01 2.66967001140E-01 2.73448240071E-01 - 2.80079502238E-01 2.86863877253E-01 2.93804497285E-01 3.00904537349E-01 - 3.08167213616E-01 3.15595783165E-01 3.23193542127E-01 3.30963825878E-01 - 3.38910006893E-01 3.47035492954E-01 3.55343727695E-01 3.63838186726E-01 - 3.72522376798E-01 3.81399833629E-01 3.90474120817E-01 3.99748825252E-01 - 4.09227557329E-01 4.18913945013E-01 4.28811634856E-01 4.38924284844E-01 - 4.49255563525E-01 4.59809145470E-01 4.70588706918E-01 4.81597922997E-01 - 4.92840460740E-01 5.04319976753E-01 5.16040110411E-01 5.28004478890E-01 - 5.40216671108E-01 5.52680241494E-01 5.65398703488E-01 5.78375521977E-01 - 5.91614106108E-01 6.05117801525E-01 6.18889881155E-01 6.32933536717E-01 - 6.47251869549E-01 6.61847879676E-01 6.76724456104E-01 6.91884365200E-01 - 7.07330238598E-01 7.23064561573E-01 7.39089659106E-01 7.55407682539E-01 - 7.72020595135E-01 7.88930156544E-01 8.06137906738E-01 8.23645149904E-01 - 8.41452935825E-01 8.59562042307E-01 8.77972955480E-01 8.96685849231E-01 - 9.15700565201E-01 9.35016589193E-01 9.54633029392E-01 9.74548592132E-01 - 9.94761556019E-01 1.01526974722E+00 1.03607051138E+00 1.05716068610E+00 - 1.07853657133E+00 1.10019389961E+00 1.12212780448E+00 1.14433278786E+00 - 1.16680268754E+00 1.18953064148E+00 1.21250905323E+00 1.23572955494E+00 - 1.25918297021E+00 1.28285927521E+00 1.30674755963E+00 1.33083598667E+00 - 1.35511175168E+00 1.37956104115E+00 1.40416898994E+00 1.42891963920E+00 - 1.45379589305E+00 1.47877947576E+00 1.50385088812E+00 1.52898936521E+00 - 1.55417283278E+00 1.57937786649E+00 1.60457964967E+00 1.62975193418E+00 - 1.65486700184E+00 1.67989562777E+00 1.70480704611E+00 1.72956891895E+00 - 1.75414730741E+00 1.77850664738E+00 1.80260972903E+00 1.82641768166E+00 - 1.84988996355E+00 1.87298435875E+00 1.89565698090E+00 1.91786228428E+00 - 1.93955308550E+00 1.96068059287E+00 1.98119444887E+00 2.00104278338E+00 - 2.02017228067E+00 2.03852826150E+00 2.05605478016E+00 2.07269474053E+00 - 2.08839002923E+00 2.10308167109E+00 2.11671000606E+00 2.12921488973E+00 - 2.14053592075E+00 2.15061269479E+00 2.15938508857E+00 2.16679357560E+00 - 2.17277957432E+00 2.17728583286E+00 2.18025684985E+00 2.18163933495E+00 - 2.18138271041E+00 2.17943965389E+00 2.17576668722E+00 2.17032480840E+00 - 2.16308017116E+00 2.15400481128E+00 2.14307741957E+00 2.13028416310E+00 - 2.11561955163E+00 2.09908735019E+00 2.08070153451E+00 2.06048728587E+00 - 2.03848202358E+00 2.01473646745E+00 1.98931572597E+00 1.96230040259E+00 - 1.93378770877E+00 1.90389257657E+00 1.87274875470E+00 1.84050987540E+00 - 1.80735047521E+00 1.77346694875E+00 1.73907841677E+00 1.70442748099E+00 - 1.66978084123E+00 1.63542974434E+00 1.60169023101E+00 1.56890314799E+00 - 1.53743388378E+00 1.50767179039E+00 1.48002924651E+00 1.45494031549E+00 - 1.43285895494E+00 1.41425672584E+00 1.39961995604E+00 1.38944630987E+00 - 1.38424071636E+00 1.38451061668E+00 1.39076048866E+00 1.40348561952E+00 - 1.42316510226E+00 1.45025404120E+00 1.48517497016E+00 1.52830849493E+00 - 1.57998319834E+00 1.64046486248E+00 1.70994508864E+00 1.78852942799E+00 - 1.87622515959E+00 1.97292889532E+00 2.07841422310E+00 2.19231963890E+00 - 2.31413706568E+00 2.44320128859E+00 2.57868068858E+00 2.71956968780E+00 - 2.86468335983E+00 3.01265469112E+00 3.16193499813E+00 3.31079802388E+00 - 3.45734823692E+00 3.59953383824E+00 3.73516495777E+00 3.86193745735E+00 - 3.97746269007E+00 4.07930345551E+00 4.16501625758E+00 4.23219981432E+00 - 4.27854956582E+00 4.30191770888E+00 4.30037802504E+00 4.27229448324E+00 - 4.21639229051E+00 4.13182972022E+00 4.01826869932E+00 3.87594175631E+00 - 3.70571254473E+00 3.50912675559E+00 3.28844980510E+00 3.04668724261E+00 - 2.78758333741E+00 2.51559276404E+00 2.23581969102E+00 1.95391784489E+00 - 1.67594425376E+00 1.40815831556E+00 1.15675657022E+00 9.27532051565E-01 - 7.25445346239E-01 5.54092526550E-01 4.15052987694E-01 3.07097985771E-01 - 2.25238403995E-01 1.61877637424E-01 1.14646462752E-01 8.27639149913E-02 - 6.52435177938E-02 6.08896737760E-02 6.82965884657E-02 8.58500736730E-02 - 1.11732575092E-01 1.43931763363E-01 1.80253012711E-01 2.18336066703E-01 - 2.55676157433E-01 2.89649797022E-01 3.17545403056E-01 3.36598842732E-01 - 3.44033928099E-01 3.37107461621E-01 3.13161528439E-01 2.69654360249E-01 - 2.04444446008E-01 1.13653870079E-01 1.30819970174E-02 -1.29455488816E-03 - 1.31404510999E-04 -9.42778801869E-06 5.01618092010E-06 4.00841403287E-06 - 4.48006924797E-06 4.75666630504E-06 5.00796824132E-06 5.22067335840E-06 - 5.39935273624E-06 - - - 8 Number of nonzero Dij - 1 1 -2.76146620334E+00 - 1 2 -4.96190766020E+00 - 2 2 -9.10490246137E+00 - 3 3 -2.59586808124E+00 - 3 4 -3.40671943107E+00 - 4 4 -4.48813513321E+00 - 5 5 4.24180706076E-02 - 6 6 5.88837200040E-02 - - - 0 nqf. If not zero, Qij's inside rinner are computed using qfcoef's - 1 1 2 i j (l(j)) - 3.62719573110E-01 Q_int - 1.05728298781E-29 1.13962857555E-29 1.22838757947E-29 1.32405950304E-29 - 1.42718275315E-29 1.53833767002E-29 1.65814979321E-29 1.78729338188E-29 - 1.92649520929E-29 2.07653865283E-29 2.23826810256E-29 2.41259371316E-29 - 2.60049652591E-29 2.80303398968E-29 3.02134591184E-29 3.25666087268E-29 - 3.51030313943E-29 3.78370011874E-29 4.07839038965E-29 4.39603236207E-29 - 4.73841360979E-29 5.10746093027E-29 5.50525118793E-29 5.93402300203E-29 - 6.39618934479E-29 6.89435112071E-29 7.43131180354E-29 8.01009321320E-29 - 8.63395252149E-29 9.30640058226E-29 1.00312216892E-28 1.08124948727E-28 - 1.16546168546E-28 1.25623267920E-28 1.35407329471E-28 1.45953414348E-28 - 1.57320872090E-28 1.69573674626E-28 1.82780776283E-28 1.97016501838E-28 - 2.12360964790E-28 2.28900518209E-28 2.46728240701E-28 2.65944460222E-28 - 2.86657318682E-28 3.08983380536E-28 3.33048288758E-28 3.58987471923E-28 - 3.86946906343E-28 4.17083937570E-28 4.49568165884E-28 4.84582400736E-28 - 5.22323689537E-28 5.63004426567E-28 6.06853548258E-28 6.54117821556E-28 - 7.05063232645E-28 7.59976483816E-28 8.19166606925E-28 8.82966702510E-28 - 9.51735814363E-28 1.02586095010E-27 1.10575925908E-27 1.19188038002E-27 - 1.28470897132E-27 1.38476743864E-27 1.49261887471E-27 1.60887022830E-27 - 1.73417571984E-27 1.86924052319E-27 2.01482473405E-27 2.17174764755E-27 - 2.34089236891E-27 2.52321078326E-27 2.71972891249E-27 2.93155268933E-27 - 3.15987418116E-27 3.40597829849E-27 3.67125002601E-27 3.95718221676E-27 - 4.26538399338E-27 4.59758980364E-27 4.95566918133E-27 5.34163726727E-27 - 5.75766614982E-27 6.20609708859E-27 6.68945369022E-27 7.21045611029E-27 - 7.77203636142E-27 8.37735481350E-27 9.02981797917E-27 9.73309768443E-27 - 1.04911517323E-26 1.13082461759E-26 1.21889793264E-26 1.31383076303E-26 - 1.41615735630E-26 1.52645356939E-26 1.64534010936E-26 1.77348602654E-26 - 1.91161247965E-26 2.06049679426E-26 2.22097683727E-26 2.39395573215E-26 - 2.58040694135E-26 2.78137974463E-26 2.99800514401E-26 3.23150222865E-26 - 3.48318503543E-26 3.75446994387E-26 4.04688364700E-26 4.36207174306E-26 - 4.70180799630E-26 5.06800431908E-26 5.46272153146E-26 5.88818095868E-26 - 6.34677693205E-26 6.84109026332E-26 7.37390276857E-26 7.94821292325E-26 - 8.56725273656E-26 9.23450593996E-26 9.95372759238E-26 1.07289652123E-25 - 1.15645815559E-25 1.24652791686E-25 1.34361268499E-25 1.44825881782E-25 - 1.56105522583E-25 1.68263668626E-25 1.81368741547E-25 1.95494491942E-25 - 2.10720414407E-25 2.27132194910E-25 2.44822192998E-25 2.63889961561E-25 - 2.84442807081E-25 3.06596393516E-25 3.30475393213E-25 3.56214188516E-25 - 3.83957628028E-25 4.13861841759E-25 4.46095119774E-25 4.80838859265E-25 - 5.18288585391E-25 5.58655051623E-25 6.02165425785E-25 6.49064568475E-25 - 6.99616411052E-25 7.54105440941E-25 8.12838302631E-25 8.76145523356E-25 - 9.44383373183E-25 1.01793586997E-24 1.09721694048E-24 1.18267274980E-24 - 1.27478421223E-24 1.37406969765E-24 1.48108794874E-24 1.59644122538E-24 - 1.72077869397E-24 1.85480008064E-24 1.99925960914E-24 2.15497024526E-24 - 2.32280827196E-24 2.50371822074E-24 2.69871818716E-24 2.90890556024E-24 - 3.13546319827E-24 3.37966608539E-24 3.64288850684E-24 3.92661178288E-24 - 4.23243260514E-24 4.56207202223E-24 4.91738512515E-24 5.30037148708E-24 - 5.71318641630E-24 6.15815308538E-24 6.63777560526E-24 7.15475311741E-24 - 7.71199498363E-24 8.31263715890E-24 8.96005983938E-24 9.65790648493E-24 - 1.04101043232E-23 1.12208864506E-23 1.20948156546E-23 1.30368100917E-23 - 1.40521709645E-23 1.51466123556E-23 1.63262933838E-23 1.75978528657E-23 - 1.89684466765E-23 2.04457880207E-23 2.20381908391E-23 2.37546165967E-23 - 2.56047247146E-23 2.75989269296E-23 2.97484458879E-23 3.20653783018E-23 - 3.45627630258E-23 3.72546544345E-23 4.01562015154E-23 4.32837331221E-23 - 4.66548498670E-23 5.02885231712E-23 5.42052020287E-23 5.84269280860E-23 - 6.29774596846E-23 6.78824055640E-23 7.31693689785E-23 7.88681030385E-23 - 8.50106781499E-23 9.16316624950E-23 9.87683165691E-23 1.06460802870E-22 - 1.14752411917E-22 1.23689805874E-22 1.33323281148E-22 1.43707051441E-22 - 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6.72779402779E-27 2.99176420700E-27 1.31670949479E-27 5.73461043882E-28 - 2.47122296250E-28 1.05355202239E-28 4.44301054368E-29 1.85317541184E-29 - 7.64387043004E-30 3.11750189004E-30 1.25699922111E-30 5.00997598454E-31 - 1.97353723475E-31 7.68245363688E-32 2.95484433591E-32 1.12275133061E-32 - 4.21386206123E-33 1.56191513411E-33 5.71671711499E-34 2.06575606118E-34 - 7.36859146758E-35 2.59413276092E-35 9.01219274051E-36 3.08906234573E-36 - 1.04449717446E-36 3.48335549677E-37 1.14557325843E-37 3.71454934363E-38 - 1.18732685794E-38 3.74056387333E-39 1.16125400817E-39 3.55189806420E-40 - 1.07017701280E-40 3.17563309901E-41 9.27900234703E-42 2.66921865582E-42 - 7.55776702407E-43 2.10592469100E-43 5.77357191554E-44 1.55707685292E-44 - 4.12999425578E-45 1.07713925293E-45 2.76175530694E-46 6.95979195465E-47 - 1.72349742502E-47 4.19307624406E-48 1.00199565071E-48 2.35132071958E-49 - 5.41715960978E-50 1.22502412327E-50 2.71849887380E-51 5.91864321974E-52 - 1.26391927571E-52 2.64676302708E-53 5.43378403393E-54 1.09338467066E-54 - 2.15584345338E-55 4.16412786300E-56 7.87736648863E-57 1.45906405096E-57 - 2.64538383207E-58 - - - - -5D 3 2 1.50 4.00 -5D 3 2 2.50 4.00 -6S 1 0 0.50 2.00 -6P 2 1 0.50 0.00 -6P 2 1 1.50 0.00 - 2 1.50 - 2 1.50 - 2 2.50 - 2 2.50 - 1 0.50 - 1 1.50 - -7.00000000 100.00000000 78.00000000 0.01250000 - diff --git a/pseudo/Si.pbe-rrkj.UPF b/pseudo/Si.pbe-rrkj.UPF deleted file mode 100644 index 8a330fbc2..000000000 --- a/pseudo/Si.pbe-rrkj.UPF +++ /dev/null @@ -1,1890 +0,0 @@ - -Generated using Andrea Dal Corso code (rrkj3) -Author: Andrea Dal Corso Generation date: unknown -Info: Si PBE 3s2 3p2 RRKJ3 - 0 The Pseudo was generated with a Non-Relativistic Calculation - 2.50000000000E+00 Local Potential cutoff radius -nl pn l occ Rcut Rcut US E pseu -3S 1 0 2.00 2.50000000000 2.60000000000 0.00000000000 -3S 1 0 0.00 2.50000000000 2.60000000000 0.00000000000 -3P 2 1 2.00 2.50000000000 2.70000000000 0.00000000000 -3D 3 2 0.00 2.50000000000 2.50000000000 0.00000000000 - - - - - 0 Version Number - Si Element - NC Norm - Conserving pseudopotential - F Nonlinear Core Correction - SLA PW PBE PBE PBE Exchange-Correlation functional - 4.00000000000 Z valence - -7.47480832270 Total energy - 0.0000000 0.0000000 Suggested cutoff for wfc and rho - 2 Max angular momentum component - 883 Number of points in mesh - 2 3 Number of Wavefunctions, Number of Projectors - Wavefunctions nl l occ - 3S 0 2.00 - 3P 1 2.00 - - - - - - 1.77053726905E-04 1.79729551320E-04 1.82445815642E-04 1.85203131043E-04 - 1.88002117930E-04 1.90843406086E-04 1.93727634813E-04 1.96655453076E-04 - 1.99627519645E-04 2.02644503249E-04 2.05707082721E-04 2.08815947154E-04 - 2.11971796056E-04 2.15175339506E-04 2.18427298316E-04 2.21728404189E-04 - 2.25079399889E-04 2.28481039403E-04 2.31934088115E-04 2.35439322975E-04 - 2.38997532677E-04 2.42609517831E-04 2.46276091150E-04 2.49998077629E-04 - 2.53776314730E-04 2.57611652573E-04 2.61504954124E-04 2.65457095393E-04 - 2.69468965628E-04 2.73541467517E-04 2.77675517391E-04 2.81872045428E-04 - 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-Generated using "atomic" code by A. Dal Corso (espresso distribution) -Author: ADC Generation date: 26Sep2007 -Si - 1 The Pseudo was generated with a Scalar-Relativistic Calculation - 2 2.4000000E+00 L component and cutoff radius for Local Potential -nl pn l occ Rcut Rcut US E pseu -3S 1 0 2.00 2.20000000000 2.20000000000 -0.79998952775 -3P 2 1 2.00 2.40000000000 2.40000000000 -0.30639350628 -3D 3 2 -2.00 2.40000000000 2.40000000000 0.20000000000 - - - - - 0 Version Number - Si Element - NC Norm - Conserving pseudopotential - F Nonlinear Core Correction - SLA PZ NOGX NOGC PZ Exchange-Correlation functional - 4.00000000000 Z valence - -7.49572126444 Total energy - 29.729 118.918 Suggested cutoff for wfc and rho - 2 Max angular momentum component - 1141 Number of points in mesh - 2 2 Number of Wavefunctions, Number of Projectors - Wavefunctions nl l occ - 3S 0 2.00 - 3P 1 2.00 - - - - - - 6.51344261110E-05 6.59537163335E-05 6.67833119583E-05 6.76233426115E-05 - 6.84739395496E-05 6.93352356800E-05 7.02073655821E-05 7.10904655278E-05 - 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2.19842975879E-36 7.52491077803E-37 2.54081006782E-37 8.46156332075E-38 - 2.77882446957E-38 8.99761298354E-39 2.87191658524E-39 9.03475356023E-40 - 2.80079582112E-40 8.55434802311E-41 2.57366119167E-41 7.62592397764E-42 - 2.22498362080E-42 6.39101705513E-43 1.80690969221E-43 5.02735620775E-44 - 1.37623293293E-44 3.70599261615E-45 9.81493865707E-46 2.55593648692E-46 - 6.54334473909E-47 - diff --git a/pseudo/Si.pz-vbc.UPF b/pseudo/Si.pz-vbc.UPF deleted file mode 100644 index 1811474d3..000000000 --- a/pseudo/Si.pz-vbc.UPF +++ /dev/null @@ -1,895 +0,0 @@ - -Generated using unknown code -Author: Von Barth-Car (<1984) -Info: automatically converted from PWSCF format - 0 The Pseudo was generated with a Non-Relativistic Calculation - 0.00000000000E+00 Local Potential cutoff radius -nl pn l occ Rcut Rcut US E pseu -3S 0 0 2.00 0.00000000000 0.00000000000 0.00000000000 -3P 0 1 2.00 0.00000000000 0.00000000000 0.00000000000 - - - - - 0 Version Number - Si Element - NC Norm - Conserving pseudopotential - F Nonlinear Core Correction - SLA PZ NOGX NOGC PZ Exchange-Correlation functional - 4.00000000000 Z valence - 0.00000000000 Total energy - 0.0000000 0.0000000 Suggested cutoff for wfc and rho - 1 Max angular momentum component - 431 Number of points in mesh - 2 2 Number of Wavefunctions, Number of Projectors - Wavefunctions nl l occ - 3S 0 2.00 - 3P 1 2.00 - - - - - - 1.30825992062E-03 1.34137867819E-03 1.37533584110E-03 1.41015263368E-03 - 1.44585081756E-03 1.48245270526E-03 1.51998117417E-03 1.55845968079E-03 - 1.59791227544E-03 1.63836361728E-03 1.67983898971E-03 1.72236431620E-03 - 1.76596617645E-03 1.81067182305E-03 1.85650919848E-03 1.90350695260E-03 - 1.95169446052E-03 2.00110184102E-03 2.05175997530E-03 2.10370052636E-03 - 2.15695595874E-03 2.21155955880E-03 2.26754545558E-03 2.32494864208E-03 - 2.38380499717E-03 2.44415130798E-03 2.50602529292E-03 2.56946562524E-03 - 2.63451195723E-03 2.70120494495E-03 2.76958627369E-03 2.83969868402E-03 - 2.91158599845E-03 2.98529314892E-03 3.06086620479E-03 3.13835240167E-03 - 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2.94112938169E-05 3.09192327695E-05 3.25044830880E-05 3.41710086290E-05 - 3.59229794378E-05 3.77647717455E-05 3.97009949328E-05 4.17364883534E-05 - 4.38763403654E-05 4.61259026040E-05 4.84908010798E-05 5.09769456920E-05 - 5.35905556020E-05 5.63381655728E-05 5.92266434104E-05 6.22632121636E-05 - 6.54554643921E-05 6.88113811917E-05 7.23393528052E-05 7.60482024045E-05 - 7.99472019407E-05 8.40460975093E-05 8.83551410599E-05 9.28851030689E-05 - 9.76473105897E-05 1.02653671026E-04 1.07916697487E-04 1.13449553178E-04 - 1.19266065646E-04 1.25380782268E-04 1.31808984491E-04 1.38566748071E-04 - 1.45670965236E-04 1.53139395400E-04 1.60990712696E-04 1.69244534472E-04 - 1.77921516397E-04 1.87043334947E-04 1.96632792011E-04 2.06713862398E-04 - 2.17311741322E-04 2.28452939473E-04 2.40165282898E-04 2.52478071492E-04 - 2.65422047135E-04 2.79029599735E-04 2.93334735334E-04 3.08373202808E-04 - 3.24182588825E-04 3.40802396922E-04 3.58274189997E-04 3.76641605885E-04 - 3.95950579101E-04 4.16249324632E-04 4.37588607191E-04 4.60021740787E-04 - 4.83604778592E-04 5.08396655165E-04 5.34459312767E-04 5.61857875187E-04 - 5.90660789793E-04 6.20940032936E-04 6.52771235979E-04 6.86233938109E-04 - 7.21411712173E-04 7.58392449000E-04 7.97268498857E-04 8.38136971372E-04 - 8.81099940141E-04 9.26264694752E-04 9.73744024341E-04 1.02365648509E-03 - 1.07612669919E-03 1.13128566948E-03 1.18927109372E-03 1.25022774206E-03 - 1.31430773901E-03 1.38167101946E-03 1.45248570501E-03 1.52692851156E-03 - 1.60518517226E-03 1.68745092333E-03 1.77393081483E-03 1.86484089289E-03 - 1.96040758940E-03 2.06086929903E-03 2.16647652831E-03 2.27749236079E-03 - 2.39419371386E-03 2.51687132593E-03 2.64583069361E-03 2.78139316572E-03 - 2.92389656018E-03 3.07369546204E-03 3.23116294605E-03 3.39669087042E-03 - 3.57069111912E-03 3.75359668297E-03 3.94586226219E-03 4.14796597504E-03 - 4.36041042874E-03 4.58372315260E-03 4.81845908654E-03 5.06520116313E-03 - 5.32456183492E-03 5.59718475396E-03 5.88374612794E-03 6.18495638554E-03 - 6.50156215047E-03 6.83434757291E-03 7.18413691777E-03 7.55179555852E-03 - 7.93823301715E-03 8.34440456563E-03 8.77131376240E-03 9.22001449752E-03 - 9.69161412752E-03 1.01872754823E-02 1.07082196410E-02 1.12557294750E-02 - 1.18311517390E-02 1.24359010310E-02 1.30714622961E-02 1.37393951907E-02 - 1.44413366679E-02 1.51790057308E-02 1.59542057672E-02 1.67688337799E-02 - 1.76248737627E-02 1.85244135440E-02 1.94696421302E-02 2.04628567613E-02 - 2.15064698732E-02 2.26030064997E-02 2.37551220708E-02 2.49655964337E-02 - 2.62373498167E-02 2.75734397327E-02 2.89770750562E-02 3.04516173193E-02 - 3.20005912617E-02 3.36276920124E-02 3.53367888914E-02 3.71319352415E-02 - 3.90173795351E-02 4.09975698784E-02 4.30771597421E-02 4.52610258528E-02 - 4.75542668325E-02 4.99622201853E-02 5.24904693535E-02 5.51448470856E-02 - 5.79314600670E-02 6.08566800218E-02 6.39271715604E-02 6.71498910607E-02 - 7.05321002466E-02 7.40813771782E-02 7.78056261195E-02 8.17130908329E-02 - 8.58123572038E-02 9.01123714536E-02 9.46224442956E-02 9.93522656855E-02 - 1.04311908307E-01 1.09511836636E-01 1.14962921303E-01 1.20676432378E-01 - 1.26664062095E-01 1.32937915217E-01 1.39510517487E-01 1.46394818740E-01 - 1.53604188847E-01 1.61152422850E-01 1.69053713852E-01 1.77322687259E-01 - 1.85974327668E-01 1.95024042984E-01 2.04487540599E-01 2.14380951606E-01 - 2.24720616685E-01 2.35523222541E-01 2.46805659219E-01 2.58585001499E-01 - 2.70878463642E-01 2.83703297711E-01 2.97076766853E-01 3.11016030646E-01 - 3.25538059091E-01 3.40659486768E-01 3.56396578980E-01 3.72764963223E-01 - 3.89779613145E-01 4.07454553844E-01 4.25802744259E-01 4.44835850030E-01 - 4.64563991982E-01 4.84995483034E-01 5.06136579151E-01 5.27991106862E-01 - 5.50560198858E-01 5.73841891562E-01 5.97830708857E-01 6.22517244622E-01 - 6.47887743105E-01 6.73923536679E-01 7.00600590082E-01 7.27888895783E-01 - 7.55751942348E-01 7.84146083523E-01 8.13019904628E-01 8.42313581396E-01 - 8.71958252165E-01 9.01875333327E-01 9.31975865487E-01 9.62159905026E-01 - 9.92315923669E-01 1.02232025225E+00 1.05203662645E+00 1.08131564660E+00 - 1.10999492296E+00 1.13789834810E+00 1.16483671120E+00 1.19060765520E+00 - 1.21499601331E+00 1.23777533195E+00 1.25870793699E+00 1.27754751271E+00 - 1.29404003869E+00 1.30792681123E+00 1.31894689524E+00 1.32684066785E+00 - 1.33135325746E+00 1.33223938356E+00 1.32926787274E+00 1.32222691102E+00 - 1.31093011532E+00 1.29522225322E+00 1.27498548862E+00 1.25014598364E+00 - 1.22067976449E+00 1.18661877941E+00 1.14805612306E+00 1.10515058417E+00 - 1.05812978718E+00 1.00729227609E+00 9.53007666632E-01 8.95714963864E-01 - 8.35918574324E-01 7.74182117173E-01 7.11119815352E-01 6.47385441535E-01 - 5.83659229570E-01 5.20632657218E-01 4.58991859834E-01 3.99400107725E-01 - 3.42479886306E-01 2.88795544123E-01 2.38837195864E-01 1.93006684515E-01 - 1.51606425963E-01 1.14831739656E-01 8.27672263457E-02 5.53874313492E-02 - 3.25619009130E-02 1.40643868234E-02 -4.14221888247E-04 -1.12499692866E-02 - -1.88677774040E-02 -2.37222921714E-02 -2.62787118393E-02 -2.69946494903E-02 - -2.63039853428E-02 -2.46034832072E-02 -2.22427201751E-02 -1.95176110128E-02 - -1.66675366623E-02 -1.38758334570E-02 -1.12731713991E-02 -8.94319737367E-03 - -6.92972529198E-03 -5.24473017754E-03 -3.87645707070E-03 -2.79705553395E-03 - -1.96929384872E-03 -1.35206995086E-03 -9.04596234136E-04 -5.89278369033E-04 - -3.73419509655E-04 -2.29955502644E-04 -1.37461123146E-04 -7.96679659421E-05 - -4.47087933697E-05 -2.42607146888E-05 -1.27106920213E-05 -6.41947598637E-06 - -3.12003510193E-06 -1.45668996443E-06 -6.52067565478E-07 -2.79290477998E-07 - -1.14215843792E-07 -4.44957446730E-08 -1.64737431989E-08 -5.78162781491E-09 - -1.91838074563E-09 -6.00105024691E-10 -1.76459119328E-10 -4.86222912055E-11 - -1.25135735331E-11 -2.99772412660E-12 -6.66027056873E-13 -1.36687925392E-13 - -2.58024793176E-14 -4.45103425450E-15 -7.13053529555E-16 -1.14588836198E-16 - 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 - - - 2 Number of nonzero Dij - 1 1 1.52388501179E+00 - 2 2 3.68330413052E+00 - - - - - -*S 0 2.00 Wavefunction - 1.84219730000E-04 1.88883320000E-04 1.93664970000E-04 1.98567680000E-04 - 2.03594500000E-04 2.08748580000E-04 2.14033140000E-04 2.19451480000E-04 - 2.25007000000E-04 2.30703160000E-04 2.36543530000E-04 2.42531750000E-04 - 2.48671580000E-04 2.54966840000E-04 2.61421470000E-04 2.68039520000E-04 - 2.74825110000E-04 2.81782490000E-04 2.88916010000E-04 2.96230130000E-04 - 3.03729420000E-04 3.11418570000E-04 3.19302380000E-04 3.27385790000E-04 - 3.35673860000E-04 3.44171760000E-04 3.52884800000E-04 3.61818440000E-04 - 3.70978260000E-04 3.80369980000E-04 3.89999490000E-04 3.99872810000E-04 - 4.09996100000E-04 4.20375690000E-04 4.31018090000E-04 4.41929940000E-04 - 4.53118080000E-04 4.64589490000E-04 4.76351350000E-04 4.88411020000E-04 - 5.00776050000E-04 5.13454160000E-04 5.26453290000E-04 5.39781570000E-04 - 5.53447340000E-04 5.67459150000E-04 5.81825760000E-04 5.96556170000E-04 - 6.11659600000E-04 6.27145490000E-04 6.43023530000E-04 6.59303670000E-04 - 6.75996080000E-04 6.93111240000E-04 7.10659830000E-04 7.28652860000E-04 - 7.47101590000E-04 7.66017560000E-04 7.85412630000E-04 8.05298940000E-04 - 8.25688950000E-04 8.46595430000E-04 8.68031470000E-04 8.90010510000E-04 - 9.12546320000E-04 9.35653020000E-04 9.59345100000E-04 9.83637410000E-04 - 1.00854520000E-03 1.03408400000E-03 1.06027000000E-03 1.08711940000E-03 - 1.11464920000E-03 1.14287670000E-03 1.17181950000E-03 1.20149590000E-03 - 1.23192440000E-03 1.26312420000E-03 1.29511490000E-03 1.32791650000E-03 - 1.36154980000E-03 1.39603580000E-03 1.43139620000E-03 1.46765330000E-03 - 1.50483000000E-03 1.54294950000E-03 1.58203590000E-03 1.62211390000E-03 - 1.66320870000E-03 1.70534620000E-03 1.74855290000E-03 1.79285630000E-03 - 1.83828420000E-03 1.88486540000E-03 1.93262920000E-03 1.98160600000E-03 - 2.03182660000E-03 2.08332300000E-03 2.13612770000E-03 2.19027420000E-03 - 2.24579700000E-03 2.30273120000E-03 2.36111300000E-03 2.42097970000E-03 - 2.48236920000E-03 2.54532080000E-03 2.60987460000E-03 2.67607180000E-03 - 2.74395480000E-03 2.81356700000E-03 2.88495300000E-03 2.95815860000E-03 - 3.03323090000E-03 3.11021810000E-03 3.18917000000E-03 3.27013730000E-03 - 3.35317250000E-03 3.43832930000E-03 3.52566300000E-03 3.61523020000E-03 - 3.70708940000E-03 3.80130040000E-03 3.89792490000E-03 3.99702610000E-03 - 4.09866920000E-03 4.20292100000E-03 4.30985050000E-03 4.41952830000E-03 - 4.53202720000E-03 4.64742230000E-03 4.76579040000E-03 4.88721110000E-03 - 5.01176570000E-03 5.13953850000E-03 5.27061600000E-03 5.40508710000E-03 - 5.54304390000E-03 5.68458070000E-03 5.82979520000E-03 5.97878770000E-03 - 6.13166180000E-03 6.28852440000E-03 6.44948570000E-03 6.61465930000E-03 - 6.78416270000E-03 6.95811690000E-03 7.13664720000E-03 7.31988280000E-03 - 7.50795720000E-03 7.70100860000E-03 7.89917990000E-03 8.10261860000E-03 - 8.31147780000E-03 8.52591570000E-03 8.74609630000E-03 8.97218930000E-03 - 9.20437090000E-03 9.44282370000E-03 9.68773700000E-03 9.93930750000E-03 - 1.01977390000E-02 1.04632450000E-02 1.07360440000E-02 1.10163660000E-02 - 1.13044500000E-02 1.16005440000E-02 1.19049070000E-02 1.22178080000E-02 - 1.25395290000E-02 1.28703630000E-02 1.32106150000E-02 1.35606070000E-02 - 1.39206710000E-02 1.42911580000E-02 1.46724340000E-02 1.50648810000E-02 - 1.54689010000E-02 1.58849150000E-02 1.63133630000E-02 1.67547100000E-02 - 1.72094410000E-02 1.76780680000E-02 1.81611290000E-02 1.86591900000E-02 - 1.91728460000E-02 1.97027250000E-02 2.02494900000E-02 2.08138370000E-02 - 2.13965050000E-02 2.19982720000E-02 2.26199600000E-02 2.32624380000E-02 - 2.39266290000E-02 2.46135040000E-02 2.53240980000E-02 2.60595040000E-02 - 2.68208810000E-02 2.76094600000E-02 2.84265470000E-02 2.92735300000E-02 - 3.01518830000E-02 3.10631720000E-02 3.20090650000E-02 3.29913330000E-02 - 3.40118650000E-02 3.50726700000E-02 3.61758870000E-02 3.73237980000E-02 - 3.85188340000E-02 3.97635860000E-02 4.10608200000E-02 4.24134830000E-02 - 4.38247210000E-02 4.52978940000E-02 4.68365830000E-02 4.84446140000E-02 - 5.01260700000E-02 5.18853100000E-02 5.37269890000E-02 5.56560720000E-02 - 5.76778630000E-02 5.97980180000E-02 6.20225750000E-02 6.43579720000E-02 - 6.68110750000E-02 6.93892010000E-02 7.21001450000E-02 7.49522050000E-02 - 7.79542090000E-02 8.11155440000E-02 8.44461760000E-02 8.79566820000E-02 - 9.16582700000E-02 9.55628000000E-02 9.96828080000E-02 1.04031520000E-01 - 1.08622850000E-01 1.13471430000E-01 1.18592610000E-01 1.24002400000E-01 - 1.29717510000E-01 1.35755280000E-01 1.42133670000E-01 1.48871140000E-01 - 1.55986620000E-01 1.63499390000E-01 1.71428950000E-01 1.79794850000E-01 - 1.88616530000E-01 1.97913080000E-01 2.07702980000E-01 2.18003830000E-01 - 2.28831980000E-01 2.40202160000E-01 2.52127080000E-01 2.64616920000E-01 - 2.77678860000E-01 2.91316500000E-01 3.05529320000E-01 3.20312050000E-01 - 3.35654060000E-01 3.51538760000E-01 3.67942970000E-01 3.84836380000E-01 - 4.02181010000E-01 4.19930810000E-01 4.38031280000E-01 4.56419280000E-01 - 4.75022980000E-01 4.93761990000E-01 5.12547650000E-01 5.31283570000E-01 - 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9.62722373209E-20 2.99272711938E-20 9.02742082866E-21 2.64033320961E-21 - 7.48189797580E-22 2.05245510447E-22 5.44611281833E-23 1.39663735504E-23 - 3.45850628223E-24 8.26258107363E-25 1.90269739282E-25 4.21934575465E-26 - 9.00173688475E-27 1.84581078498E-27 3.63404947693E-28 - diff --git a/pseudo/Ti.pz-sp-van_ak.UPF b/pseudo/Ti.pz-sp-van_ak.UPF deleted file mode 100644 index 02472abf9..000000000 --- a/pseudo/Ti.pz-sp-van_ak.UPF +++ /dev/null @@ -1,7396 +0,0 @@ - -Generated using Vanderbilt code, version 7 3 4 -Author: Vanderbilt Group Generation date: 5 11 2002 -http://www.physics.rutgers.edu/~dhv/uspp/uspp-cur/Work/022-Ti/022-Ti-ca-sp-vgrp - 1 The Pseudo was generated with a Scalar-Relativistic Calculation - 1.80000000000E+00 Local Potential cutoff radius -nl pn l occ Rcut Rcut US E pseu -3S 3 0 2.00 10.00000000000 1.80000000000 -5.53031517500 -3P 3 1 6.00 10.00000000000 1.80000000000 -3.78675441700 -4S 4 0 2.00 10.00000000000 1.80000000000 -0.89043639700 -3D 3 2 1.00 10.00000000000 1.80000000000 -1.18524461900 - - - - - 0 Version Number - Ti Element - US Ultrasoft pseudopotential - F Nonlinear Core Correction - SLA PZ NOGX NOGC PZ Exchange-Correlation functional - 12.00000000000 Z valence - -115.30032162700 Total energy - 0.0000000 0.0000000 Suggested cutoff for wfc and rho - 2 Max angular momentum component - 851 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 2.00 - 3D 2 1.00 - - - - - - 0.00000000000E+00 1.92594586727E-06 3.88481309127E-06 5.87716441663E-06 - 7.90357220736E-06 9.96461861118E-06 1.20608957269E-05 1.41930057742E-05 - 1.63615612673E-05 1.85671851900E-05 2.08105111754E-05 2.30921836878E-05 - 2.54128582075E-05 2.77732014193E-05 3.01738914042E-05 3.26156178339E-05 - 3.50990821692E-05 3.76249978614E-05 4.01940905572E-05 4.28070983071E-05 - 4.54647717778E-05 4.81678744673E-05 5.09171829249E-05 5.37134869735E-05 - 5.65575899374E-05 5.94503088721E-05 6.23924747999E-05 6.53849329480E-05 - 6.84285429920E-05 7.15241793019E-05 7.46727311942E-05 7.78751031870E-05 - 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5.30702548767E-08 5.60461653592E-08 5.91845857241E-08 6.24941872192E-08 - 6.59842007273E-08 6.96643438445E-08 7.35446941690E-08 7.76361177008E-08 - 8.19499204307E-08 8.64978485302E-08 9.12926097487E-08 9.63472733841E-08 - 1.01675977413E-07 1.07293023365E-07 1.13214088907E-07 1.19455329845E-07 - 1.26033817573E-07 1.32967496707E-07 1.40275569367E-07 1.47977583702E-07 - 1.56094821368E-07 1.64649590061E-07 1.73664569420E-07 1.83165002743E-07 - 1.93176093933E-07 2.03725514671E-07 2.14841480934E-07 2.26554556191E-07 - 2.38895907497E-07 2.51899388634E-07 2.65600165339E-07 2.80034846806E-07 - 2.95242962407E-07 3.11264838463E-07 3.28144545885E-07 3.45926682698E-07 - 3.64659733229E-07 3.84393753407E-07 4.05181908860E-07 4.27080174624E-07 - 4.50146981815E-07 4.74444495416E-07 5.00037942333E-07 5.26995388215E-07 - 5.55389708027E-07 5.85296326059E-07 6.16795433014E-07 6.49971377696E-07 - 6.84912235536E-07 7.21712106841E-07 7.60468555334E-07 8.01284919905E-07 - 8.44270407800E-07 8.89539254532E-07 9.37212010245E-07 9.87415568016E-07 - 1.04028331569E-06 1.09595626509E-06 1.15458141162E-06 1.21631579716E-06 - 1.28132198755E-06 1.34977322357E-06 1.42185105098E-06 1.49774619523E-06 - 1.57765995268E-06 1.66180404250E-06 1.75040114796E-06 1.84368611488E-06 - 1.94190470984E-06 2.04531806838E-06 2.15419848567E-06 2.26883409675E-06 - 2.38952752558E-06 2.51659741026E-06 2.65037964157E-06 2.79122637340E-06 - 2.93950987739E-06 3.09562030541E-06 3.25996974018E-06 3.43299095385E-06 - 3.61513986614E-06 3.80689514224E-06 4.00876382207E-06 4.22127341414E-06 - 4.44498628837E-06 4.68048950272E-06 4.92840139561E-06 5.18937486401E-06 - 5.46409423323E-06 5.75328222953E-06 6.05769755159E-06 6.37813918691E-06 - 6.71544827285E-06 7.07051009024E-06 7.44425517867E-06 7.83766452428E-06 - 8.25176825811E-06 8.68765285028E-06 9.14645974682E-06 9.62939027696E-06 - 1.01377106652E-05 1.06727505216E-05 1.12359101098E-05 1.18286645195E-05 - 1.24525633041E-05 1.31092395111E-05 1.38004094521E-05 1.45278805762E-05 - 1.52935542718E-05 1.60994323698E-05 1.69476190785E-05 1.78403310515E-05 - 1.87798994802E-05 1.97687772268E-05 2.08095467454E-05 2.19049234583E-05 - 2.30577664736E-05 2.42710830951E-05 2.55480378974E-05 2.68919617172E-05 - 2.83063579552E-05 2.97949152455E-05 3.13615094852E-05 3.30102278750E-05 - 3.47453624196E-05 3.65714344646E-05 3.84931984938E-05 4.05156589654E-05 - 4.26440822031E-05 4.48840051864E-05 4.72412600325E-05 4.97219779679E-05 - 5.23326134277E-05 5.50799553532E-05 5.79711474405E-05 6.10137085742E-05 - 6.42155455389E-05 6.75849800339E-05 7.11307681809E-05 7.48621204662E-05 - 7.87887291482E-05 8.29207934959E-05 8.72690358825E-05 9.18447520151E-05 - 9.66598145258E-05 1.01726715076E-04 1.07058605875E-04 1.12669311165E-04 - 1.18573385073E-04 1.24786137557E-04 1.31323668982E-04 1.38202930236E-04 - 1.45441742072E-04 1.53058861513E-04 1.61074019126E-04 1.69507968541E-04 - 1.78382548305E-04 1.87720728127E-04 1.97546681515E-04 2.07885820910E-04 - 2.18764903289E-04 2.30212053637E-04 2.42256875121E-04 2.54930502909E-04 - 2.68265685885E-04 2.82296880911E-04 2.97060328842E-04 3.12594154287E-04 - 3.28938458745E-04 3.46135427098E-04 3.64229430957E-04 3.83267143362E-04 - 4.03297656460E-04 4.24372610787E-04 4.46546319034E-04 4.69875908848E-04 - 4.94421468595E-04 5.20246194917E-04 5.47416559131E-04 5.76002467937E-04 - 6.06077451231E-04 6.37718827494E-04 6.71007930949E-04 7.06030282702E-04 - 7.42875831825E-04 7.81639162368E-04 8.22419749777E-04 8.65322195573E-04 - 9.10456499334E-04 9.57938324996E-04 1.00788930566E-03 1.06043732811E-03 - 1.11571686941E-03 1.17386932221E-03 1.23504335053E-03 1.29939525886E-03 - 1.36708937987E-03 1.43829848156E-03 1.51320420120E-03 1.59199747520E-03 - 1.67487904778E-03 1.76205991017E-03 1.85376187986E-03 1.95021810154E-03 - 2.05167363498E-03 2.15838604978E-03 2.27062606580E-03 2.38867818372E-03 - 2.51284141981E-03 2.64342998146E-03 2.78077406686E-03 2.92522063801E-03 - 3.07713426347E-03 3.23689799961E-03 3.40491427820E-03 3.58160591584E-03 - 3.76741707379E-03 3.96281431861E-03 4.16828776721E-03 4.38435217049E-03 - 4.61154817376E-03 4.85044357953E-03 5.10163463300E-03 5.36574744123E-03 - 5.64343940227E-03 5.93540072537E-03 6.24235600389E-03 6.56506587526E-03 - 6.90432874358E-03 7.26098257319E-03 7.63590679886E-03 8.03002423000E-03 - 8.44430319668E-03 8.87975956350E-03 9.33745908339E-03 9.81851961511E-03 - 1.03241136239E-02 1.08554706365E-02 1.14138799218E-02 1.20006931824E-02 - 1.26173273701E-02 1.32652677629E-02 1.39460708307E-02 1.46613676010E-02 - 1.54128668535E-02 1.62023586020E-02 1.70317176006E-02 1.79029070543E-02 - 1.88179824138E-02 1.97790953110E-02 2.07884975951E-02 2.18485455940E-02 - 2.29617043611E-02 2.41305522049E-02 2.53577852158E-02 2.66462220299E-02 - 2.79988086307E-02 2.94186233322E-02 3.09088818617E-02 3.24729425274E-02 - 3.41143115078E-02 3.58366483301E-02 3.76437712044E-02 3.95396627229E-02 - 4.15284753786E-02 4.36145372846E-02 4.58023578914E-02 4.80966336240E-02 - 5.05022537007E-02 5.30243056615E-02 5.56680811176E-02 5.84390811596E-02 - 6.13430218023E-02 6.43858391616E-02 6.75736944935E-02 7.09129789067E-02 - 7.44103178515E-02 7.80725751069E-02 8.19068564875E-02 8.59205129122E-02 - 9.01211429499E-02 9.45165947369E-02 9.91149670326E-02 1.03924609438E-01 - 1.08954121776E-01 1.14212352135E-01 1.19708393881E-01 1.25451581269E-01 - 1.31451483386E-01 1.37717896649E-01 1.44260835198E-01 1.51090519442E-01 - 1.58217362072E-01 1.65651951948E-01 1.73405034851E-01 1.81487491586E-01 - 1.89910312588E-01 1.98684569151E-01 2.07821380694E-01 2.17331877792E-01 - 2.27227160929E-01 2.37518253947E-01 2.48216052567E-01 2.59331267044E-01 - 2.70874358656E-01 2.82855469782E-01 2.95284346845E-01 3.08170255703E-01 - 3.21521889233E-01 3.35347266019E-01 3.49653620843E-01 3.64447284096E-01 - 3.79733553354E-01 3.95516551648E-01 4.11799077487E-01 4.28582440412E-01 - 4.45866287117E-01 4.63648412506E-01 4.81924560060E-01 5.00688206640E-01 - 5.19930335883E-01 5.39639195259E-01 5.59800041692E-01 5.80394870482E-01 - 6.01402132956E-01 6.22796437729E-01 6.44548241597E-01 6.66623524841E-01 - 6.88983458105E-01 7.11584055573E-01 7.34375821995E-01 7.57303390872E-01 - 7.80305157832E-01 8.03312913343E-01 8.26251473901E-01 8.49038320818E-01 - 8.71583245218E-01 8.93788009696E-01 9.15546027201E-01 9.36742068821E-01 - 9.57252001951E-01 9.76942573754E-01 9.95671241790E-01 1.01328606933E+00 - 1.02962568946E+00 1.04451935719E+00 1.05778709605E+00 1.06923996087E+00 - 1.07868042516E+00 1.08590291662E+00 1.09069451375E+00 1.09283582370E+00 - 1.09210206366E+00 1.08826436024E+00 1.08109129486E+00 1.07035070834E+00 - 1.05581179293E+00 1.03724748387E+00 1.01443717751E+00 9.87169784470E-01 - 9.55247140341E-01 9.18487776845E-01 8.76731067940E-01 8.29841742965E-01 - 7.77714769627E-01 7.20280582995E-01 6.57510644700E-01 5.89423287070E-01 - 5.16089799186E-01 4.37640682869E-01 3.54271995685E-01 2.66251677209E-01 - 1.73925725329E-01 7.77240746806E-02 -2.18340116264E-02 -1.24135241718E-01 - -2.28468537269E-01 -3.34022488573E-01 -4.39884340595E-01 -5.45040848541E-01 - -6.48381388032E-01 -7.48703721617E-01 -8.44722861289E-01 -9.35083474177E-01 - -1.01837629714E+00 -1.09315901197E+00 -1.15798202035E+00 -1.21141950299E+00 - -1.25210608429E+00 -1.27877930537E+00 -1.29032796439E+00 -1.28584617254E+00 - -1.26469270595E+00 -1.22655489368E+00 -1.17151583989E+00 -1.10012324998E+00 - -1.01345746143E+00 -9.13195492347E-01 -8.01666953618E-01 -6.81896550580E-01 - -5.57626554868E-01 -4.33311094793E-01 -3.14072301708E-01 -2.05606453187E-01 - -1.14024729194E-01 -4.56223247352E-02 -6.45394922678E-03 -2.67967306212E-03 - -3.17340347726E-04 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 5.27787376476E-01 - 1 2 -1.90303422482E+00 - 2 2 5.96324207192E+00 - 3 3 9.64830848317E+00 - 3 4 -3.10160086492E+01 - 4 4 9.59471811495E+01 - 5 5 6.14046721913E+01 - 5 6 8.12602704274E+01 - 6 6 1.07298219839E+02 - - - 5 nqf. If not zero, Qij's inside rinner are computed using qfcoef's - - 1 1.00000000000E+00 - 2 1.00000000000E+00 - 3 1.00000000000E+00 - 4 1.00000000000E+00 - 5 1.00000000000E+00 - - 1 1 0 i j (l(j)) - 6.75000298671E-02 Q_int - 0.00000000000E+00 -1.48068025655E-11 -6.02439431785E-11 -1.37882393597E-10 - -2.49356092479E-10 -3.96364266883E-10 -5.80673836372E-10 -8.04121902643E-10 - -1.06861832764E-09 -1.37614840326E-09 -1.72877561591E-09 -2.12864450909E-09 - -2.57798364762E-09 -3.07910868693E-09 -3.63442555106E-09 -4.24643372336E-09 - -4.91772965357E-09 -5.65101028554E-09 -6.44907670975E-09 -7.31483794492E-09 - -8.25131485328E-09 -9.26164419418E-09 -1.03490828208E-08 -1.15170120251E-08 - -1.27689420359E-08 -1.41085166755E-08 -1.55395181811E-08 -1.70658721953E-08 - -1.86916529328E-08 -2.04210885292E-08 -2.22585665779E-08 -2.42086398616E-08 - -2.62760322859E-08 -2.84656450212E-08 -3.07825628605E-08 -3.32320608011E-08 - -3.58196108566E-08 -3.85508891090E-08 -4.14317830081E-08 -4.44683989267E-08 - -4.76670699813E-08 -5.10343641271E-08 -5.45770925366E-08 -5.83023182720E-08 - -6.22173652615E-08 -6.63298275905E-08 -7.06475791172E-08 -7.51787834261E-08 - -7.99319041288E-08 -8.49157155265E-08 -9.01393136443E-08 -9.56121276523E-08 - -1.01343931686E-07 -1.07344857079E-07 -1.13625405027E-07 -1.20196459686E-07 - -1.27069301738E-07 -1.34255622427E-07 -1.41767538078E-07 -1.49617605137E-07 - -1.57818835723E-07 -1.66384713727E-07 -1.75329211481E-07 -1.84666806990E-07 - -1.94412501787E-07 -2.04581839391E-07 -2.15190924425E-07 -2.26256442384E-07 - -2.37795680110E-07 -2.49826546963E-07 -2.62367596741E-07 -2.75438050361E-07 - -2.89057819328E-07 -3.03247530021E-07 -3.18028548827E-07 -3.33423008149E-07 - -3.49453833315E-07 -3.66144770434E-07 -3.83520415205E-07 -4.01606242747E-07 - -4.20428638449E-07 -4.40014929904E-07 -4.60393419950E-07 -4.81593420859E-07 - -5.03645289717E-07 -5.26580465028E-07 -5.50431504597E-07 -5.75232124725E-07 - -6.01017240766E-07 -6.27823009096E-07 -6.55686870535E-07 -6.84647595278E-07 - 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