mirror of https://gitlab.com/QEF/q-e.git
222 lines
12 KiB
Plaintext
222 lines
12 KiB
Plaintext
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Program BANDS v.7.3.1 starts on 26Aug2024 at 21:28:22
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 1 processors
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MPI processes distributed on 1 nodes
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183474 MiB available memory on the printing compute node when the environment starts
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Reading xml data from directory:
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./MgB2.save/
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation= PZ
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( 1 1 0 0 0 0 0)
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Any further DFT definition will be discarded
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Please, verify this is what you really want
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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 379 379 121 6657 6657 1215
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Using Slab Decomposition
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Reading collected, re-writing distributed wavefunctions
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BANDS : 0.03s CPU 0.06s WALL
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This run was terminated on: 21:28:22 26Aug2024
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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5.826025222788800E+00
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1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
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-5.000000000000000E-01 8.660254037845000E-01 0.000000000000000E+00
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0.000000000000000E+00 0.000000000000000E+00 1.142069412909500E+00
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24 24
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T
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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1 0 0 0 1 0 0 0 1
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-1 0 0 0 -1 0 0 0 1
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-1 1 0 0 1 0 0 0 -1
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1 -1 0 0 -1 0 0 0 -1
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1 -1 0 1 0 0 0 0 1
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0 1 0 -1 1 0 0 0 1
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0 -1 0 1 -1 0 0 0 1
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-1 1 0 -1 0 0 0 0 1
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0 -1 0 -1 0 0 0 0 -1
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1 0 0 1 -1 0 0 0 -1
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-1 0 0 -1 1 0 0 0 -1
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0 1 0 1 0 0 0 0 -1
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-1 0 0 0 -1 0 0 0 -1
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1 0 0 0 1 0 0 0 -1
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1 -1 0 0 -1 0 0 0 1
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-1 1 0 0 1 0 0 0 1
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-1 1 0 -1 0 0 0 0 -1
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0 -1 0 1 -1 0 0 0 -1
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0 1 0 -1 1 0 0 0 -1
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1 -1 0 1 0 0 0 0 -1
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0 1 0 1 0 0 0 0 1
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-1 0 0 -1 1 0 0 0 1
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1 0 0 1 -1 0 0 0 1
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0 -1 0 -1 0 0 0 0 1
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0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0
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F 1
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F
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F F
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6 6 6
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0 0 0
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8 28
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1 9.259259259259260E-03
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0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
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-3.573642512948044E-01 3.323781203975482E-01 5.820459792128304E-01 5.820459842348474E-01
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6.745278689342200E-01 1.013631653739467E+00 1.013631659049830E+00 1.151862406981874E+00
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2 1.851851851851852E-02
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0.000000000000000E+00 0.000000000000000E+00 1.459339202877975E-01
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-3.399821843159164E-01 2.211707099721648E-01 5.883513046635472E-01 5.883513097353364E-01
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8.270567678726968E-01 1.021632493252735E+00 1.021632498655850E+00 1.148432625377129E+00
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3 1.851851851851852E-02
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0.000000000000000E+00 0.000000000000000E+00 2.918678405755950E-01
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-2.946338420771112E-01 6.997465186941806E-02 6.010882253226982E-01 6.010882305134838E-01
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1.040271529905969E+00 1.040271535548186E+00 1.098499257811917E+00 1.140402351827575E+00
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4 9.259259259259260E-03
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0.000000000000000E+00 0.000000000000000E+00 -4.378017608633926E-01
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-2.609952874966724E-01 -1.766712005754791E-03 6.083066719683990E-01 6.083066772218176E-01
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1.050986698339775E+00 1.050986704132169E+00 1.136471530373969E+00 1.281582532860814E+00
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5 5.555555555555557E-02
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0.000000000000000E+00 1.924500897298616E-01 0.000000000000000E+00
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-3.221256134383164E-01 3.679410317349834E-01 4.322078531061418E-01 5.137331373226030E-01
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7.062542834543710E-01 9.805486631384968E-01 1.152959828421031E+00 1.170150960616650E+00
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6 1.111111111111110E-01
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0.000000000000000E+00 1.924500897298616E-01 1.459339202877975E-01
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-3.050307904654906E-01 2.577463452696308E-01 4.417110110909914E-01 5.199253778397650E-01
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8.539003295458057E-01 9.939538489833162E-01 1.080632826443621E+00 1.161284801378527E+00
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7 1.111111111111110E-01
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0.000000000000000E+00 1.924500897298616E-01 2.918678405755950E-01
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-2.608646932107698E-01 1.085159967864504E-01 4.615417830762656E-01 5.328580982721186E-01
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9.737400578063130E-01 1.019024350937229E+00 1.135296540665836E+00 1.179873255709612E+00
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8 5.555555555555557E-02
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0.000000000000000E+00 1.924500897298616E-01 -4.378017608633926E-01
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-2.285930889382158E-01 3.832249123292918E-02 4.728618361412508E-01 5.398995622002246E-01
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9.396992897009904E-01 1.035407888161631E+00 1.191262197875191E+00 1.304499890145489E+00
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9 5.555555555555557E-02
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0.000000000000000E+00 3.849001794597232E-01 0.000000000000000E+00
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-2.179417628917940E-01 1.807060149668036E-01 4.251429383715960E-01 4.704751617355718E-01
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7.939430985492072E-01 9.205027941760194E-01 9.369647643280242E-01 1.183766287966272E+00
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10 1.111111111111110E-01
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0.000000000000000E+00 3.849001794597232E-01 1.459339202877975E-01
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-2.018629100596838E-01 1.924571589511773E-01 3.647220893038294E-01 4.312581282132260E-01
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8.173518576581276E-01 9.116526140662941E-01 9.845664945156234E-01 1.288855708623531E+00
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11 1.111111111111110E-01
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0.000000000000000E+00 3.849001794597232E-01 2.918678405755950E-01
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-1.610201649696957E-01 2.118012516815296E-01 2.298268097932118E-01 4.441956405619530E-01
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6.980645100975358E-01 9.642043998313828E-01 1.209447233434297E+00 1.278334432278784E+00
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12 5.555555555555557E-02
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0.000000000000000E+00 3.849001794597232E-01 -4.378017608633926E-01
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-1.323317971503840E-01 1.540619442758608E-01 2.386094436049638E-01 4.512999243061588E-01
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6.465564751588966E-01 9.917465498020702E-01 1.228250645052387E+00 1.231495270513479E+00
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13 2.777777777777778E-02
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0.000000000000000E+00 -5.773502691895849E-01 0.000000000000000E+00
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-7.081690531696613E-02 -2.195313730383220E-02 3.917075529792508E-01 5.755958518351664E-01
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7.759109815094956E-01 8.495446192898158E-01 9.359276146675052E-01 1.063223179389519E+00
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14 5.555555555555557E-02
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0.000000000000000E+00 -5.773502691895849E-01 1.459339202877975E-01
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-5.587365197556796E-02 -8.311564980194199E-03 3.977517675225392E-01 4.791763609491720E-01
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6.505133147084948E-01 8.945704828427828E-01 1.072108023236434E+00 1.180166217683107E+00
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15 5.555555555555557E-02
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0.000000000000000E+00 -5.773502691895849E-01 2.918678405755950E-01
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-1.781878024004144E-02 2.444318006329422E-02 3.443882495073838E-01 4.108907378163356E-01
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5.117151482618194E-01 9.421158108746148E-01 1.231015791498738E+00 1.242517736024996E+00
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16 2.777777777777778E-02
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0.000000000000000E+00 -5.773502691895849E-01 -4.378017608633926E-01
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8.866900670771640E-03 4.465030186217530E-02 2.821644462904208E-01 4.180259179119664E-01
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4.539238741456268E-01 9.731014949114698E-01 1.186885113751154E+00 1.194616895654037E+00
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17 5.555555555555557E-02
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1.666666666666667E-01 2.886751345947924E-01 0.000000000000000E+00
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-2.523931083925116E-01 2.937262479877150E-01 3.655477885045422E-01 4.376687929604922E-01
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7.761773543393318E-01 1.012802060500441E+00 1.067231036799960E+00 1.110938809403529E+00
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18 1.111111111111110E-01
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1.666666666666667E-01 2.886751345947924E-01 1.459339202877975E-01
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-2.359697064482372E-01 3.047297020514150E-01 3.270055672170086E-01 3.779228344956088E-01
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9.099411466511556E-01 9.206603680798284E-01 1.076030826178913E+00 1.170072719375172E+00
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19 1.111111111111110E-01
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1.666666666666667E-01 2.886751345947924E-01 2.918678405755950E-01
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-1.940520097130078E-01 1.836314833946089E-01 3.299008367716588E-01 3.934487352529352E-01
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7.934167668391712E-01 1.079215167600071E+00 1.124983385644211E+00 1.214225639158763E+00
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20 5.555555555555557E-02
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1.666666666666667E-01 2.886751345947924E-01 -4.378017608633926E-01
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-1.642768155307480E-01 1.166404207053763E-01 3.450335682803472E-01 4.027256540795280E-01
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7.453781786126034E-01 1.066417022320897E+00 1.121263106275786E+00 1.232250448109255E+00
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21 1.111111111111110E-01
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1.666666666666667E-01 4.811252243246540E-01 0.000000000000000E+00
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-1.172796152375137E-01 8.381820105068639E-02 2.756154721235064E-01 5.629353445659516E-01
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8.166435113457570E-01 8.974584363981084E-01 1.014598742171686E+00 1.125588291005135E+00
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22 2.222222222222220E-01
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1.666666666666667E-01 4.811252243246540E-01 1.459339202877975E-01
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-1.021728696786966E-01 9.675090518106343E-02 2.847095976980514E-01 4.616096913772532E-01
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7.081159382759272E-01 1.025530097184486E+00 1.054325593337365E+00 1.144463703802216E+00
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23 2.222222222222220E-01
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1.666666666666667E-01 4.811252243246540E-01 2.918678405755950E-01
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-6.428556666798765E-02 1.277553124267169E-01 3.034139860486976E-01 3.253553560351144E-01
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5.762143893804020E-01 9.741401418941424E-01 1.115447396935209E+00 1.305326896449449E+00
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24 1.111111111111110E-01
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1.666666666666667E-01 4.811252243246540E-01 -4.378017608633926E-01
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-3.836766914688430E-02 1.476594280377891E-01 2.595148910524156E-01 3.182689954358254E-01
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5.201301750702538E-01 9.294508534165862E-01 1.128752592877089E+00 1.447930757312476E+00
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25 1.851851851851852E-02
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3.333333333333333E-01 5.773502691895849E-01 0.000000000000000E+00
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2.285958124633504E-02 2.285958408568328E-02 1.193561276359617E-01 6.915583141095880E-01
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6.915583167617104E-01 1.004817815622671E+00 1.004817817351361E+00 1.185566502541676E+00
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26 3.703703703703704E-02
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3.333333333333333E-01 5.773502691895849E-01 1.459339202877975E-01
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3.685009535886366E-02 3.685009824613892E-02 1.301277206607534E-01 5.917403326376486E-01
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5.917403349984518E-01 9.982499620583563E-01 1.137288231081701E+00 1.137288233038012E+00
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27 3.703703703703704E-02
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3.333333333333333E-01 5.773502691895849E-01 2.918678405755950E-01
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7.154902729730372E-02 7.154903034130063E-02 1.541502802986159E-01 4.587751226248404E-01
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4.587751246877482E-01 8.522011038230241E-01 1.344551072646250E+00 1.344551074756163E+00
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28 1.851851851851852E-02
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3.333333333333333E-01 5.773502691895849E-01 -4.378017608633926E-01
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9.485135543918163E-02 9.485135863409878E-02 1.677715384719003E-01 3.999408691816698E-01
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3.999408710558144E-01 7.967042926193032E-01 1.399524593445279E+00 1.429480149837401E+00
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