From 387f18eb0722610443cc761900688b04d6f32db8 Mon Sep 17 00:00:00 2001 From: Qiyu8 Date: Wed, 23 Mar 2022 09:42:50 +0800 Subject: [PATCH] Add QE test case --- .../pseudopotentials.d/C.pbe-van_bm.UPF | 3575 ++++++++ .../pseudopotentials.d/Fe.pz-nd-rrkjus.UPF | 7987 +++++++++++++++++ .../pseudopotentials.d/H.US_PBE.RRKJ3.UPF | 2520 ++++++ .../qe-test/pseudopotentials.d/NUSPBE.RRKJ3 | 6244 +++++++++++++ .../qe-test/pseudopotentials.d/Ni-pbe-us.van | 3725 ++++++++ .../pseudopotentials.d/O.pbe-rrkjus.UPF | 6061 +++++++++++++ .../QE/qe-test/pseudopotentials.d/O.vdb.UPF | 3667 ++++++++ .../QE/qe-test/pseudopotentials.d/Zr.vdb.UPF | 7768 ++++++++++++++++ workloads/QE/qe-test/test_3.in | 119 + 9 files changed, 41666 insertions(+) create mode 100644 workloads/QE/qe-test/pseudopotentials.d/C.pbe-van_bm.UPF create mode 100644 workloads/QE/qe-test/pseudopotentials.d/Fe.pz-nd-rrkjus.UPF create mode 100644 workloads/QE/qe-test/pseudopotentials.d/H.US_PBE.RRKJ3.UPF create mode 100644 workloads/QE/qe-test/pseudopotentials.d/NUSPBE.RRKJ3 create mode 100644 workloads/QE/qe-test/pseudopotentials.d/Ni-pbe-us.van create mode 100644 workloads/QE/qe-test/pseudopotentials.d/O.pbe-rrkjus.UPF create mode 100644 workloads/QE/qe-test/pseudopotentials.d/O.vdb.UPF create mode 100644 workloads/QE/qe-test/pseudopotentials.d/Zr.vdb.UPF create mode 100644 workloads/QE/qe-test/test_3.in diff --git a/workloads/QE/qe-test/pseudopotentials.d/C.pbe-van_bm.UPF b/workloads/QE/qe-test/pseudopotentials.d/C.pbe-van_bm.UPF new file mode 100644 index 0000000..21f8d7a --- /dev/null +++ b/workloads/QE/qe-test/pseudopotentials.d/C.pbe-van_bm.UPF @@ -0,0 +1,3575 @@ + +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 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-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 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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 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-1.21379061376E-02 -1.25616009270E-02 + -1.29999166138E-02 -1.34533520208E-02 -1.39224226935E-02 -1.44076614413E-02 + -1.49096188953E-02 -1.54288640824E-02 -1.59659850170E-02 -1.65215893088E-02 + -1.70963047897E-02 -1.76907801579E-02 -1.83056856411E-02 -1.89417136779E-02 + -1.95995796194E-02 -2.02800224498E-02 -2.09838055268E-02 -2.17117173434E-02 + -2.24645723090E-02 -2.32432115532E-02 -2.40485037490E-02 -2.48813459595E-02 + -2.57426645055E-02 -2.66334158556E-02 -2.75545875388E-02 -2.85071990794E-02 + -2.94923029554E-02 -3.05109855794E-02 -3.15643683025E-02 -3.26536084416E-02 + -3.37799003303E-02 -3.49444763914E-02 -3.61486082347E-02 -3.73936077755E-02 + -3.86808283773E-02 -4.00116660160E-02 -4.13875604665E-02 -4.28099965110E-02 + -4.42805051673E-02 -4.58006649388E-02 -4.73721030827E-02 -4.89964968979E-02 + -5.06755750292E-02 -5.24111187894E-02 -5.42049634951E-02 -5.60589998167E-02 + -5.79751751397E-02 -5.99554949370E-02 -6.20020241474E-02 -6.41168885610E-02 + -6.63022762069E-02 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+ diff --git a/workloads/QE/qe-test/pseudopotentials.d/Fe.pz-nd-rrkjus.UPF b/workloads/QE/qe-test/pseudopotentials.d/Fe.pz-nd-rrkjus.UPF new file mode 100644 index 0000000..a1d11c5 --- /dev/null +++ b/workloads/QE/qe-test/pseudopotentials.d/Fe.pz-nd-rrkjus.UPF @@ -0,0 +1,7987 @@ + +Generated using Andrea Dal Corso code (rrkj3) +Author: Andrea Dal Corso Generation date: unknown +Info: Fe LDA 3d7 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 2.20000000000 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 + 3.95440017375E-05 4.01416327909E-05 4.07482958811E-05 4.13641275097E-05 + 4.19892662415E-05 4.26238527354E-05 4.32680297760E-05 4.39219423058E-05 + 4.45857374579E-05 4.52595645890E-05 4.59435753131E-05 4.66379235355E-05 + 4.73427654874E-05 4.80582597613E-05 4.87845673464E-05 4.95218516650E-05 + 5.02702786091E-05 5.10300165780E-05 5.18012365158E-05 5.25841119505E-05 + 5.33788190322E-05 5.41855365733E-05 5.50044460888E-05 5.58357318367E-05 + 5.66795808598E-05 5.75361830277E-05 5.84057310795E-05 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-2.33346107185E+01 + -2.42483869407E+01 -2.51924311509E+01 -2.61672945667E+01 -2.71734967055E+01 + -2.82115202740E+01 -2.92818059414E+01 -3.03847462270E+01 -3.15206793624E+01 + -3.26898827113E+01 -3.38925652566E+01 -3.51288600511E+01 -3.63988156443E+01 + -3.77023877132E+01 -3.90394290777E+01 -4.04096801266E+01 -4.18127577848E+01 + -4.32481446588E+01 -4.47151768821E+01 -4.62130316428E+01 -4.77407140132E+01 + -4.92970432052E+01 -5.08806379659E+01 -5.24899016707E+01 -5.41230066759E+01 + -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 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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 + 2.67253134262E-03 2.72518774138E-03 2.77885413713E-03 2.83354877955E-03 + 2.88929020150E-03 2.94609722141E-03 3.00398894556E-03 3.06298477030E-03 + 3.12310438419E-03 3.18436776997E-03 3.24679520655E-03 3.31040727073E-03 + 3.37522483894E-03 3.44126908879E-03 3.50856150042E-03 3.57712385785E-03 + 3.64697825002E-03 3.71814707176E-03 3.79065302457E-03 3.86451911718E-03 + 3.93976866591E-03 4.01642529493E-03 4.09451293609E-03 4.17405582877E-03 + 4.25507851924E-03 4.33760585995E-03 4.42166300847E-03 4.50727542611E-03 + 4.59446887630E-03 4.68326942264E-03 4.77370342659E-03 4.86579754482E-03 + 4.95957872624E-03 5.05507420854E-03 5.15231151447E-03 5.25131844756E-03 + 5.35212308750E-03 5.45475378497E-03 5.55923915611E-03 5.66560807631E-03 + 5.77388967367E-03 5.88411332172E-03 5.99630863173E-03 6.11050544427E-03 + 6.22673382027E-03 6.34502403135E-03 6.46540654948E-03 6.58791203596E-03 + 6.71257132964E-03 6.83941543434E-03 6.96847550558E-03 7.09978283630E-03 + 7.23336884191E-03 7.36926504429E-03 7.50750305493E-03 7.64811455710E-03 + 7.79113128699E-03 7.93658501382E-03 8.08450751883E-03 8.23493057326E-03 + 8.38788591501E-03 8.54340522424E-03 8.70152009760E-03 8.86226202129E-03 + 9.02566234269E-03 9.19175224065E-03 9.36056269438E-03 9.53212445079E-03 + 9.70646799041E-03 9.88362349164E-03 1.00636207935E-02 1.02464893565E-02 + 1.04322582221E-02 1.06209559702E-02 1.08126106745E-02 1.10072498570E-02 + 1.12049004392E-02 1.14055886923E-02 1.16093401849E-02 1.18161797293E-02 + 1.20261313241E-02 1.22392180966E-02 1.24554622414E-02 1.26748849575E-02 + 1.28975063824E-02 1.31233455244E-02 1.33524201925E-02 1.35847469225E-02 + 1.38203409025E-02 1.40592158941E-02 1.43013841517E-02 1.45468563388E-02 + 1.47956414420E-02 1.50477466815E-02 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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 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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 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0.00000000000E+00 + 0.00000000000E+00 + diff --git a/workloads/QE/qe-test/pseudopotentials.d/O.vdb.UPF b/workloads/QE/qe-test/pseudopotentials.d/O.vdb.UPF new file mode 100644 index 0000000..f78f9cd --- /dev/null +++ b/workloads/QE/qe-test/pseudopotentials.d/O.vdb.UPF @@ -0,0 +1,3667 @@ + +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/008-O/008-O-ca--vgrp + 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 1.30000000000 -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 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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 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0.00000000000E+00 + diff --git a/workloads/QE/qe-test/pseudopotentials.d/Zr.vdb.UPF b/workloads/QE/qe-test/pseudopotentials.d/Zr.vdb.UPF new file mode 100644 index 0000000..5a0552e --- /dev/null +++ b/workloads/QE/qe-test/pseudopotentials.d/Zr.vdb.UPF @@ -0,0 +1,7768 @@ + +Generated using Vanderbilt code, version 7 3 4 +Author: unknown Generation date: 18 6 2003 +Automatically converted from original format + 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 4 0 2.00 10.00000000000 1.80000000000 -4.72836512000 +4P 4 1 6.00 10.00000000000 1.80000000000 -3.09666190300 +4D 4 2 1.00 10.00000000000 1.70000000000 -0.90140476700 +5S 5 0 2.00 10.00000000000 1.80000000000 -0.82716628300 + + + + + 0 Version Number + zi Element + US Ultrasoft pseudopotential + F Nonlinear Core Correction + SLA PZ NOGX NOGC PZ Exchange-Correlation functional + 12.00000000000 Z valence + -93.17642084320 Total 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1.08146766517E-02 1.13733617413E-02 1.19606884220E-02 + 1.25781055341E-02 1.32271334318E-02 1.39093673672E-02 1.46264809851E-02 + 1.53802300109E-02 1.61724560136E-02 1.70050904243E-02 1.78801586319E-02 + 1.87997842695E-02 1.97661937304E-02 2.07817207019E-02 2.18488110927E-02 + 2.29700279553E-02 2.41480566322E-02 2.53857102250E-02 2.66859350092E-02 + 2.80518162764E-02 2.94865841829E-02 3.09936199171E-02 3.25764619550E-02 + 3.42388125983E-02 3.59845445916E-02 3.78177080161E-02 3.97425372966E-02 + 4.17634583575E-02 4.38850960184E-02 4.61122814255E-02 4.84500597013E-02 + 5.09036976348E-02 5.34786914989E-02 5.61807749746E-02 5.90159269787E-02 + 6.19903796961E-02 6.51106263580E-02 6.83834292214E-02 7.18158270856E-02 + 7.54151430183E-02 7.91889915268E-02 8.31452856012E-02 8.72922433495E-02 + 9.16383941660E-02 9.61925842119E-02 1.00963981546E-01 1.05962079969E-01 + 1.11196702490E-01 1.16678003215E-01 1.22416468371E-01 1.28422915575E-01 + 1.34708491781E-01 1.41284669040E-01 1.48163238389E-01 1.55356301233E-01 + 1.62876257952E-01 1.70735793710E-01 1.78947860517E-01 1.87525655843E-01 + 1.96482596657E-01 2.05832288973E-01 2.15588492016E-01 2.25765076584E-01 + 2.36375976887E-01 2.47435135537E-01 2.58956440060E-01 2.70953651701E-01 + 2.83440323623E-01 2.96429709660E-01 3.09934660994E-01 3.23967510831E-01 + 3.38539945142E-01 3.53662858941E-01 3.69346196489E-01 3.85598773964E-01 + 4.02428083890E-01 4.19840078889E-01 4.37838934432E-01 4.56426787963E-01 + 4.75603453841E-01 4.95366111884E-01 5.15708968570E-01 5.36622888814E-01 + 5.58094998061E-01 5.80108252139E-01 6.02640975276E-01 6.25666364433E-01 + 6.49151960627E-01 6.73059086276E-01 6.97342250304E-01 7.21948521274E-01 + 7.46816871438E-01 7.71877494512E-01 7.97051101165E-01 8.22248198546E-01 + 8.47368360029E-01 8.72299495597E-01 8.96917132413E-01 9.21083721043E-01 + 9.44647981991E-01 9.67444313306E-01 9.89292281656E-01 1.00999622339E+00 + 1.02934498715E+00 1.04711185246E+00 1.06305466499E+00 1.07691623314E+00 + 1.08842503536E+00 1.09729629392E+00 1.10323347319E+00 1.10593026689E+00 + 1.10507313989E+00 1.10034449369E+00 1.09142652325E+00 1.07800583139E+00 + 1.05977886101E+00 1.03645819532E+00 1.00777976198E+00 9.73510955222E-01 + 9.33459662189E-01 8.87484141407E-01 8.35503654124E-01 7.77509689364E-01 + 7.13577551197E-01 6.43877990569E-01 5.68688462122E-01 4.88403473193E-01 + 4.03543361076E-01 3.14760698985E-01 2.22843385274E-01 1.28713330028E-01 + 3.34195247805E-02 -6.18758170680E-02 -1.55919409318E-01 -2.47398660759E-01 + -3.34984242985E-01 -4.17384335020E-01 -4.93410897234E-01 -5.62057529316E-01 + -6.22587313494E-01 -6.74627467116E-01 -7.18265546106E-01 -7.54139298239E-01 + -7.83509028633E-01 -8.08297550561E-01 -8.31078587523E-01 -8.54990193766E-01 + -8.83545953832E-01 -9.20314425883E-01 -9.68438128400E-01 -1.02996989062E+00 + -1.10502044646E+00 -1.19074250439E+00 -1.28023162064E+00 -1.36151524451E+00 + -1.41694586780E+00 -1.42353721447E+00 -1.35511912380E+00 -1.18768721425E+00 + -9.10052710758E-01 -5.42994221810E-01 -1.71312279520E-01 -7.76369107803E-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 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + + + 9 Number of nonzero Dij + 1 1 7.81523499781E-01 + 1 2 -2.06569483168E+00 + 2 2 -2.63866575262E+00 + 3 3 5.70367540645E+00 + 3 4 5.00684715787E+00 + 4 4 5.97546698988E+00 + 5 5 1.43062453981E+01 + 5 6 -1.17889360408E+01 + 6 6 1.11435870780E+01 + + + 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's + + 1 9.00000000000E-01 + 2 9.00000000000E-01 + 3 9.00000000000E-01 + 4 9.00000000000E-01 + 5 9.00000000000E-01 + + 1 1 0 i j (l(j)) + -4.75378786835E-01 Q_int + 0.00000000000E+00 -6.30676062385E-12 -2.56601063601E-11 -5.87291717394E-11 + -1.06209911210E-10 -1.68826087948E-10 -2.47330297860E-10 -3.42505029999E-10 + -4.55163764686E-10 -5.86152110639E-10 -7.36348982484E-10 -9.06667820059E-10 + -1.09805785097E-09 -1.31150539791E-09 -1.54803523232E-09 -1.80871197597E-09 + -2.09464155223E-09 -2.40697268858E-09 -2.74689847241E-09 -3.11565796171E-09 + -3.51453785277E-09 -3.94487420675E-09 -4.40805423718E-09 -4.90551816067E-09 + -5.43876111280E-09 -6.00933513163E-09 -6.61885121114E-09 -7.26898142701E-09 + -7.96146113735E-09 -8.69809126082E-09 -9.48074063505E-09 -1.03113484580E-08 + -1.11919268151E-08 -1.21245632956E-08 -1.31114237004E-08 -1.41547548454E-08 + -1.52568874632E-08 -1.64202392067E-08 -1.76473177580E-08 -1.89407240471E-08 + -2.03031555824E-08 -2.17374098987E-08 -2.32463881264E-08 -2.48330986852E-08 + -2.65006611073E-08 -2.82523099948E-08 -3.00913991160E-08 -3.20214056441E-08 + -3.40459345455E-08 -3.61687231206E-08 -3.83936457047E-08 -4.07247185317E-08 + -4.31661047696E-08 -4.57221197306E-08 -4.83972362646E-08 -5.11960903400E-08 + -5.41234868203E-08 -5.71844054420E-08 -6.03840070018E-08 -6.37276397589E-08 + -6.72208460621E-08 -7.08693692065E-08 -7.46791605314E-08 -7.86563867638E-08 + -8.28074376198E-08 -8.71389336699E-08 -9.16577344787E-08 -9.63709470292E-08 + -1.01285934439E-07 -1.06410324983E-07 -1.11752021426E-07 -1.17319210686E-07 + -1.23120373828E-07 -1.29164296412E-07 -1.35460079196E-07 -1.42017149215E-07 + -1.48845271244E-07 -1.55954559658E-07 -1.63355490709E-07 -1.71058915230E-07 + -1.79076071774E-07 -1.87418600216E-07 -1.96098555831E-07 -2.05128423851E-07 + -2.14521134537E-07 -2.24290078772E-07 -2.34449124196E-07 -2.45012631900E-07 + -2.55995473704E-07 -2.67413050029E-07 -2.79281308397E-07 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-2.20101743215E-06 -2.28449231430E-06 + -2.37098773400E-06 -2.46061027092E-06 -2.55347022108E-06 -2.64968172576E-06 + -2.74936290471E-06 -2.85263599416E-06 -2.95962748941E-06 -3.07046829250E-06 + -3.18529386490E-06 -3.30424438550E-06 -3.42746491405E-06 -3.55510556029E-06 + -3.68732165885E-06 -3.82427395030E-06 -3.96612876833E-06 -4.11305823351E-06 + -4.26524045367E-06 -4.42285973127E-06 -4.58610677785E-06 -4.75517893596E-06 + -4.93028040876E-06 -5.11162249747E-06 -5.29942384713E-06 -5.49391070079E-06 + -5.69531716245E-06 -5.90388546918E-06 -6.11986627255E-06 -6.34351892982E-06 + -6.57511180518E-06 -6.81492258138E-06 -7.06323858218E-06 -7.32035710585E-06 + -7.58658577024E-06 -7.86224286978E-06 -8.14765774476E-06 -8.44317116341E-06 + -8.74913571711E-06 -9.06591622933E-06 -9.39389017866E-06 -9.73344813635E-06 + -1.00849942191E-05 -1.04489465575E-05 -1.08257377804E-05 -1.12158155163E-05 + -1.16196429117E-05 -1.20376991679E-05 -1.24704800958E-05 -1.29184986900E-05 + -1.33822857229E-05 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