mirror of https://gitlab.com/QEF/q-e.git
183 lines
9.6 KiB
Plaintext
183 lines
9.6 KiB
Plaintext
&energy_current
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vel_input_units="CP",
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delta_t= 0.500,
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file_output= 'current_hz',
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eta= 0.100,
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n_max= 5,
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/
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&CONTROL
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calculation='md',
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restart_mode='from_scratch',
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pseudo_dir='../pseudo',
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outdir='./save',
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prefix= 'a_blocco',
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tprnfor=.true.,
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/
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&SYSTEM
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ibrav=1,
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celldm(1)= 18.866000000000000,
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nat= 72,
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ntyp= 2,
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ecutwfc= 70.000,
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/
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&ELECTRONS
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conv_thr = 1.D-11,
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mixing_beta = 0.7,
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/
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&IONS
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ion_velocities = 'from_input',
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/
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ATOMIC_SPECIES
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Si 28.08550000 Si_ONCV_PBE-1.1.upf
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O 15.99940000 O_ONCV_PBE-1.0.upf
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ATOMIC_POSITIONS {bohr}
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Si -6.42591066869540 7.68021500930020 6.32259116294700
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Si 4.08198030089540 -2.60814459459120 5.36326983454650
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Si -4.50745521865770 2.58152522900700 3.44350743083440
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Si 5.40789665681560 -2.90519728825300 -7.80227836431420
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Si -6.71294873531120 -2.80415113726860 3.85880955373420
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Si 2.73584480365670 -8.24428906145210 -6.59166801097680
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Si -7.96082494215470 -1.14203225535870 -9.34215827583700
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Si 4.34024821894790 -8.15505998692320 3.33302349109490
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Si -3.03588841855140 -4.71145349926030 -1.86617034603470
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Si 0.95612690061057 -1.09700727256700 0.78389737860782
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Si 9.09745947076800 4.41268807282000 9.23814085225350
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Si 5.81426881003340 -1.58685524053960 -2.30602459757300
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Si 4.74621056584770 5.28302890997870 -5.78847788117970
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Si -1.18513845133200 3.84563447747540 -0.99701304751293
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Si -8.67494810263470 -5.09694009983790 -0.71053161633561
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Si -2.69832789262640 -2.91377564839340 -7.32248102457630
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Si -9.41409300406260 8.64112931986610 1.19395837404940
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Si -0.33378239658599 3.53419612399100 6.91969233754790
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Si 6.79933782037930 3.80285655784120 -0.45748050489223
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Si 0.82122501764999 9.18619255348980 7.09266784984170
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Si -3.04813209492310 -6.27732365561320 6.40839262020130
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Si 0.42355022103378 -9.04039310401270 -1.08975702445590
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Si -0.33470708410973 2.19419864552790 -6.54677330988200
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Si 5.25077770416390 2.81145659041740 5.03062761116550
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O -0.33099732288377 6.80230624671090 -0.96432233979129
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O -3.61904273297660 3.65512433575920 0.75445557696302
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O -7.49876536171720 -2.42069088389700 6.78918541970420
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O -1.42091608832560 3.24232402668920 -9.15110449623660
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O 7.28471093153520 4.15203031413770 6.89881899395490
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O -5.49873297425150 -1.73356542673280 -7.67429943927920
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O 7.82009205083950 -3.96205468982660 -2.14172278708450
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O 9.02247087790050 5.72860851861750 0.19528555400914
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O -8.29680916658230 1.77985368688820 9.11104800025140
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O 2.57070435688740 3.12911005025090 6.48569779675090
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O 4.03578444699920 -2.30488689355960 8.36894438944410
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O 5.41826839365880 3.67814465836950 2.24091817947750
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O -6.06530777127190 0.02525608681261 3.02563247200370
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O 1.66428058894120 -8.23941995898240 -3.76510113479950
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O -5.69584970534140 4.93459076268790 5.13327610838010
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O -2.01751536521560 1.95133181402140 5.02785584249480
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O 0.69110616237018 1.85846017304870 0.22534307974378
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O -7.90393878932610 8.76283857906370 3.84637571969770
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O -1.29653492707130 -2.49076255203860 -0.60382654196458
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O 5.93805677539630 -0.23445274348898 4.86938729720410
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O -0.59783325439223 -0.83160889605819 -6.93574016794130
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O 2.27392622109870 3.59704599849490 -6.37341489854940
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O 6.81237981107910 -9.15353177197910 2.06193722304190
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O -5.91888468272000 -4.13159099358790 -1.57348831859930
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O -8.51186371205840 -8.16580838483860 -0.84268374472388
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O 3.61698023077710 9.07977092701880 5.93012336420380
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O -1.76983784990730 2.78231791909480 -3.79567031792400
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O -4.63979302084470 -8.82151466891580 6.98604769970000
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O 5.01772795553420 -1.26166331710530 -5.32785895608300
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O 1.58755148972780 -1.88108708791070 3.76182902764970
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O 7.10315020309950 1.04250552661230 -1.43676888722400
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O -7.96971707748150 6.85608308151210 8.80276935889210
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O 4.97901307531460 5.01707355130450 -2.69196353248740
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O 0.75572076204281 -9.02870796403040 -8.89911050168750
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O -0.24777330504623 -7.23149533080170 5.62674925302770
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O 4.81829593414740 -5.32560512175380 4.39059844658970
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O 4.27457829748840 -5.68606496100520 -7.23194885271800
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O 4.34670578048600 8.15457653278670 -6.66437870149250
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O 8.39442629722730 -2.45038889483700 -8.34610759290220
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O -2.66064245804340 -4.45408697623360 8.79928157778760
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O 3.51504115890290 -2.06260947953190 -0.54242066429050
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O -2.03749750955370 -7.28646014571950 -0.74797432287192
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O 2.23134328499830 -8.39679623065200 1.26388690002050
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O -2.50169218049660 -4.73816033820080 -4.91477286832490
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O -4.50442415352210 -4.75611710878750 4.26551049733430
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O -8.77192754418660 -4.19122953638170 2.17700838026770
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O 7.38182874806470 4.46218115355900 -7.14390502226600
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O -0.66258303963858 6.64920827159370 6.38383291315690
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ATOMIC_VELOCITIES
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Si 6.5102332827876e-05 -1.4231744247603e-04 -9.6680482971411e-05
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Si -1.4898888983604e-04 -1.8435158718691e-04 5.3203568583406e-05
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Si -1.3187921923514e-04 -6.9955423322716e-05 1.9161952092126e-05
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Si -2.8419157735129e-05 1.1610465800275e-06 -1.6837158892322e-04
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Si -1.6783256540762e-05 -1.2225736202192e-04 1.5627877826203e-05
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Si 2.0533809071449e-04 2.0781212192335e-04 1.0200940952824e-04
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Si 9.5102549189753e-06 3.4304430610663e-05 -1.0070778569436e-04
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Si -9.6685495894089e-07 6.8141340185413e-05 -8.8275661788068e-05
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Si -1.2627336584902e-04 -3.1475774307720e-07 -4.3083105253807e-05
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Si -1.5193285121561e-05 2.2999519917787e-04 -4.9083743323995e-05
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Si -7.8994066344554e-06 1.6764593499001e-04 1.6678922484710e-04
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Si -3.1358815581498e-04 3.4209726270023e-04 -1.5838588516224e-04
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Si -9.9685969912264e-05 -1.2215257115709e-04 3.0665633581884e-05
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Si 5.3755102102705e-05 -9.6395425741411e-05 -5.6661765471725e-05
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Si 7.6836615393335e-05 -2.3732210078898e-04 4.9407454111540e-05
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Si -6.6125227956137e-05 -1.4266643308836e-04 2.2903350570712e-05
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Si 9.3528087181613e-05 7.3064911276268e-06 1.3061382824737e-04
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Si 7.5393879972555e-05 3.4171611130977e-05 2.5678206959230e-04
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Si -5.5935353218143e-05 -9.2840515748987e-05 -1.7787311778318e-04
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Si -1.6881768129218e-04 -8.6540112168351e-05 -1.2469479284313e-05
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Si 1.1329607138003e-04 -1.6173535075084e-04 -1.4318983616638e-04
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Si 8.5164705400292e-05 -3.3187315372664e-05 1.1746451245896e-04
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Si -1.8250278936036e-04 1.8347051330023e-04 1.2515045040391e-04
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Si -1.2144714051048e-04 7.2334402416721e-05 1.6332872894228e-04
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O 2.4537498967695e-04 -4.1385511704629e-04 2.3095966837234e-04
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O 2.3143833744367e-04 -1.2751105875024e-04 2.3990904465216e-05
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O -2.6620745133492e-04 -1.0607303229378e-04 -1.9837326925075e-04
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O 2.4167760287693e-04 -9.3527828181446e-05 -7.0642585536141e-05
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O 2.0983693679417e-04 -1.8980650204956e-04 1.0605642870213e-04
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O 1.8160903674364e-04 1.2340223234539e-04 9.2753602317488e-05
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O -6.8556313923904e-05 -7.5914560306807e-05 9.7685618072369e-05
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O -1.0698103944267e-05 9.9559127922649e-05 -9.8097749809683e-05
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O -4.8967208722540e-05 -5.3313264030171e-06 -1.3272630526757e-04
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O 1.7981272351892e-04 -2.5151520190441e-04 1.9061151085134e-04
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O -6.1101661849512e-05 1.0324480981277e-04 1.0112947856260e-04
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O 3.1534718198125e-05 -1.1523522952523e-04 3.0310691726793e-05
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O 1.9269101217483e-04 -2.8559011027821e-04 2.3871176321613e-04
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O 1.6964299629462e-04 -1.9238008816949e-04 -3.2527295932892e-04
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O -3.1864522956435e-05 -3.7457100633589e-04 -1.7276491450854e-04
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O -3.3364969596454e-05 1.9161637165701e-04 6.8684817898256e-05
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O 2.1341066369865e-04 1.4365502622964e-04 -1.4499312863921e-05
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O 1.1099221227968e-04 -5.6810208517447e-05 1.3218518292922e-04
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O 7.1936984116776e-05 -1.8047288512358e-05 2.1564470310026e-04
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O -8.8403320997789e-05 3.3398806211694e-05 -7.9276388879325e-05
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O 5.1590736502284e-05 1.5420788626005e-04 -1.0215639912740e-05
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O 1.0032867465386e-05 2.4099003291957e-04 -2.1802790405617e-04
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O -1.2953065396009e-05 3.3003375530213e-05 -6.8872475877910e-06
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O -2.1732816039938e-04 -8.4199478324347e-05 -2.4377490703032e-04
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O 1.4701176222974e-05 9.8442372164477e-05 1.2425895873494e-04
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O 9.8381475416867e-05 -2.5061023820201e-04 -3.4463701872575e-04
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O 8.6407857832998e-05 1.3138710183991e-04 1.4977262894430e-04
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O -8.9495729346510e-05 -1.1629041030919e-04 -3.2700111309972e-04
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O -3.3788269378540e-05 1.1635937452188e-04 -1.6320562289039e-04
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O -9.5166342522829e-05 1.8142231768533e-04 9.9993652834953e-05
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O -5.8672756677344e-05 2.5490384766551e-04 1.7564271735748e-04
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O 1.5558437172271e-04 -1.6076333986404e-04 -3.0597981714781e-05
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O 4.1903889569004e-05 -3.7504331886882e-04 -1.2993082900617e-04
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O -7.4007186600382e-06 -1.2950674422277e-04 -1.5058144719816e-04
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O 3.9733340588934e-05 6.3955061482232e-05 1.2018318860027e-04
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O -1.1172013064530e-05 6.9283993672946e-05 2.4713114471525e-04
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O 1.1595974876666e-05 -7.2785733756659e-05 2.3661051790016e-04
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O 8.8456062314845e-05 2.5507949612936e-04 1.6093343273193e-04
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O 2.0561847459674e-04 3.3929795139851e-04 -1.6520318897096e-04
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O 2.2522908634327e-05 6.3559369218947e-05 -1.6922623217628e-04
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O -7.3218101554145e-05 7.1158464769240e-05 -7.4293096662163e-05
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O -1.6547135560146e-05 1.0375227220835e-04 7.1943171470396e-05
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O -9.8270770838611e-05 3.6973472438304e-04 -7.7304769088270e-05
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O -3.4555072940826e-05 4.7531611446199e-05 1.2034072033148e-04
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O -2.8462850199870e-04 1.5112886652011e-04 -1.2434979808828e-04
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O -2.7702644340971e-04 -4.4823559889287e-06 -2.4868181245532e-04
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O -2.3224624150270e-04 3.0025634757762e-04 1.2082290037697e-04
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O 4.8548390463506e-04 1.1589206295651e-05 1.4128839961905e-04
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K_POINTS {Gamma}
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