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&control
calculation='cp'
restart_mode='from_scratch',
pseudo_dir = './',
outdir='./out/'
prefix='cnt10por8'
nstep=500
dt=3
tstress = .false.
tprnfor = .false.
/
&system
ibrav = 0, nat= 1532, ntyp= 4,
ecutwfc = 25.0, ecutrho = 200.0
nr1b = 24, nr2b = 24, nr3b = 24
/
&electrons
emass = 400.d0,
emass_cutoff = 2.0d0,
orthogonalization = 'ortho',
electron_dynamics = 'damp',
electron_damping = 0.1,
/
&ions
ion_dynamics = 'none'
/
ATOMIC_SPECIES
C 12.0107 C.pbe-van_bm.UPF
O 15.9994 O.pbe-van_bm.UPF
N 14.00674 N.pbe-van_bm.UPF
H 1.00794 H.pbe-van_bm.UPF
CELL_PARAMETERS {bohr}
110.0 0.0 0.0
0.0 120.0 0.0
0.0 0.0 120.0
ATOMIC_POSITIONS bohr
C 51.35897292 74.28890806 76.87972239
C 49.22547228 74.89551011 78.53134291
C 48.18045380 77.45419909 78.55590935
C 49.17255995 79.37038125 76.82114089
C 51.07173457 78.66173400 74.93330463
C 52.18667290 76.13139090 74.98054777
O 52.51170577 72.01745742 77.11971759
C 48.39210312 82.01977708 77.06302581
C 48.99681543 83.39738733 79.37982988
C 47.13165588 83.25754760 74.94464298
C 50.68056129 82.48464968 81.38104970
C 50.67489211 84.40083183 83.35770308
C 48.98169762 86.41716946 82.50732639
N 48.00092984 85.78978043 80.08469767
C 45.85987029 81.95174695 72.85838549
C 45.23248126 83.86981883 70.97810813
C 46.17167508 86.29244754 71.94753756
N 47.20535519 85.87859755 74.38717381
C 46.30584562 88.65460503 70.51890472
C 45.92790043 88.62814886 67.76746368
C 47.36976136 86.88204205 66.16875549
C 46.88977095 86.76298931 63.44755007
C 44.99626551 88.41838928 62.28347886
C 43.61676554 90.22685705 63.87084869
C 44.07974841 90.32890225 66.59583356
C 44.47092169 88.25020367 59.49235357
C 46.82363055 91.04699813 71.80391839
C 47.75148601 93.35246384 70.57937595
C 47.90833326 95.28187407 72.53713207
C 47.05984629 94.10079533 74.89551011
N 46.44190590 91.52887826 74.41929916
C 46.78394630 95.38958845 77.32758745
C 46.81040246 98.16370620 77.43908129
C 45.14177442 99.65281028 75.80068885
C 45.19279702 102.41558968 75.90273406
C 46.88221205 103.72328006 77.66962786
C 48.53194284 102.23228626 79.32502782
C 48.49981750 99.46950686 79.20597509
C 46.91622712 106.56353822 77.79246005
C 46.49670795 93.93827889 79.66139905
N 47.41700451 91.45895840 80.08469767
C 45.50649153 94.92471586 82.05379215
C 45.95813604 92.99341590 83.96808458
C 47.21858328 90.87692279 82.69251953
C 48.35430860 88.69239955 83.94540786
H 48.48658941 73.45742863 79.84659220
H 46.66678329 77.94741758 79.90139425
H 51.73502839 80.06013123 73.54057657
H 53.63420301 75.61171626 73.57648137
H 51.78038181 80.71775588 81.37915997
H 51.78605099 84.35736813 85.11892770
H 45.49893263 79.90706343 72.70531768
H 44.27250046 83.54100650 69.16019173
H 48.83429900 85.66316879 67.00968356
H 47.95179696 85.41183523 62.27025078
H 42.20136078 91.49108374 63.01669254
H 42.98559706 91.65360017 67.77502258
H 43.17267994 86.63826740 59.11251865
H 43.57708130 90.00575911 58.75913989
H 46.24915384 87.94406806 58.40765085
H 48.28249901 93.57545150 68.58004585
H 48.59241407 97.23207129 72.29146769
H 43.81707650 98.69282948 74.51189573
H 43.95124704 103.51541020 74.64417655
H 49.82073596 103.19226706 80.65161547
H 49.78672090 98.37157606 80.42484835
H 48.35808805 107.31564917 76.45642377
H 45.04539839 107.37612040 77.28034430
H 47.38676889 107.24006013 79.72942918
H 44.63343812 96.78987541 82.36748666
H 45.48759427 93.12569672 85.99009138
C 48.91555721 88.80200366 86.66283384
C 50.37820513 90.91660704 87.70218313
C 50.99425580 90.99408580 90.39693239
C 50.17033527 88.95507146 92.08256797
C 48.69823873 86.84802698 91.04510840
C 48.06140107 86.77999685 88.35413860
C 50.83173937 89.03632968 94.84723709
H 51.06228594 92.43027755 86.44551535
H 52.10919414 92.58334536 91.15471251
H 48.07273942 85.29845167 92.29232756
H 46.91433739 85.20963455 87.60580710
H 50.61820033 90.98841662 95.60879667
H 52.82729001 88.42783791 95.12124736
H 49.59207912 87.77588244 95.98485214
H 48.41100038 87.10691944 75.24510941
H 48.63776749 90.57078718 78.89417030
C 55.05338723 71.70565264 77.00066486
O 56.64831596 73.73710807 77.52789841
C 39.54629576 72.32170331 35.75928488
C 37.56586293 72.98121768 37.57720128
C 36.62855884 75.57770119 37.71704101
C 37.56208347 77.49010389 35.94447803
C 39.31574919 76.74744157 33.93003012
C 40.31541424 74.17174505 33.84499246
O 40.63855738 70.00867870 35.88778625
C 36.82698007 80.14894835 36.22982665
C 37.47515608 81.49632298 38.55418962
C 35.59298899 81.44341066 34.12467190
C 39.23638070 80.57980588 40.48737931
C 39.29685193 82.48653940 42.47159159
C 37.56019375 84.50098731 41.69869366
N 36.49438829 83.87926746 39.31008001
C 34.36466710 80.18863260 31.97983290
C 33.83176437 82.14260927 30.10900418
C 34.76717874 84.53311265 31.15024320
N 35.71582118 84.07012978 33.61444588
C 34.98071777 86.91794684 29.76507405
C 34.82576024 86.91605712 26.99284602
C 36.42635816 85.21341400 25.50374194
C 36.25628282 85.19829620 22.74285227
C 34.51395546 86.91227767 21.43705161
C 32.91713700 88.61870023 22.92993515
C 33.06642535 88.61681051 25.69082481
C 34.37411573 86.92361602 18.59679345
C 35.36622188 89.29711186 31.11811785
C 36.24116501 91.66493853 29.98239253
C 36.23171638 93.55655424 31.98172263
C 35.34921434 92.28476865 34.27962943
N 34.86355476 89.69962350 33.72782944
C 34.92780545 93.50742137 36.72304514
C 34.67458216 96.27020076 36.85154650
C 32.90390891 97.59111923 35.17913900
C 32.68092125 100.34633972 35.28118421
C 34.20026094 101.80898763 37.08020335
C 35.96526501 100.48617944 38.75639030
C 36.20714994 97.73284868 38.63733756
C 33.94514793 104.63790744 37.20681499
C 34.77095819 92.00130975 39.03606975
N 35.82164584 89.56356323 39.38944851
C 33.77507259 92.88381179 41.47003682
C 34.37222601 90.94117347 43.33141692
C 35.70637255 88.91727694 41.98782174
C 36.97059924 86.76487904 43.17456966
H 36.87044376 71.54880538 38.91890673
H 35.22638215 76.09737583 39.16835057
H 39.95069712 78.15150798 32.52785344
H 41.64011216 73.62750397 32.33132194
H 40.35131903 78.82425044 40.42879780
H 40.48171013 82.44496543 44.18179361
H 33.98483218 78.15150798 31.77952195
H 32.94737261 81.85537092 28.24573435
H 37.78885059 83.96052567 26.45805357
H 37.45247937 83.89627499 21.64303175
H 31.58110072 89.89804473 21.96995434
H 31.82109592 89.87158856 26.79253507
H 32.99839521 85.47041674 17.94483799
H 33.75806506 88.79633448 17.86357977
H 36.24872391 86.49842768 17.74074758
H 36.84587733 91.95595633 28.01140833
H 36.82509034 95.54265626 31.80408839
H 31.71149181 96.51019596 33.85822054
H 31.36189251 101.32143833 33.99806026
H 37.13500540 101.56710271 40.09998548
H 37.58664991 96.76530897 39.86754918
H 35.31141982 105.53741701 35.88022735
H 32.00439934 105.25584784 36.68147116
H 34.33065203 105.35411359 39.14567385
H 32.79997398 94.68661038 41.83664366
H 33.94136848 91.00920361 45.36854153
C 37.70192320 86.91038794 45.85042166
C 39.13622522 89.08924201 46.78394630
C 39.94691767 89.19884611 49.42767296
C 39.33653618 87.12959616 51.16622087
C 37.85877046 84.97530853 50.24403458
C 37.02729102 84.87515305 47.60408738
C 40.23604575 87.23164136 53.86285985
H 39.66534850 90.62747896 45.48192509
H 41.04862792 90.83156937 50.10230514
H 37.37122115 83.41439486 51.53660716
H 35.87266844 83.27077569 46.95024219
H 39.87888754 89.13270570 54.69622901
H 42.30340598 86.84991671 53.93844889
H 39.26283686 85.81434687 55.07417421
H 36.91957664 85.26254688 34.52151436
H 37.05752664 88.75853996 38.15545744
C 43.16134158 69.63640268 35.63078351
O 44.82430045 71.63951223 36.04274378
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C 66.63173836 69.15263283 31.34866442
C 68.87484311 70.64929581 30.72694457
C 70.30158623 70.11639308 28.41014051
C 69.32081844 68.25312326 26.60734192
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O 63.96722471 65.52057948 30.47372129
C 72.72421494 71.38061977 27.92070148
C 74.71976559 71.32770744 29.83499391
C 73.17019028 72.57681632 25.47161660
C 74.75567038 69.70632254 32.08187811
C 77.03845938 70.33938075 33.48405479
C 78.33103195 72.32737249 32.04975277
N 76.91373746 72.87917248 29.83499391
C 71.20109580 73.38372931 23.69527417
C 72.46910194 74.01300807 21.32744751
C 75.17518955 73.55380465 21.71673106
N 75.54935530 72.80358344 24.26219197
C 77.11026896 73.55569438 19.74385713
C 76.36760665 73.39884712 17.07367431
C 74.61205121 71.42975264 16.22518734
C 73.86371972 71.27668484 13.56634287
C 74.89173065 73.07192453 11.71819086
C 76.65295527 75.03723955 12.56856755
C 77.38049978 75.20542517 15.23119147
C 74.15473752 72.89051083 8.97619845
C 79.78990042 73.68608547 20.41848931
C 81.89883462 72.99822521 18.76308934
C 84.21185923 73.53490739 20.15770712
C 83.44274075 74.53835189 22.62002008
N 80.75932985 74.58559504 22.75797008
C 85.15483250 75.46431763 24.58533511
C 87.78533107 76.08603748 23.94849745
C 88.35413860 77.72442991 21.78854065
C 90.97707827 78.31024497 21.13091600
C 93.05955631 77.29357238 22.65214543
C 92.48885906 75.67029776 24.82344059
C 89.86780911 75.06369572 25.46405770
C 95.75619529 77.91907169 21.99452078
C 84.26099210 75.77990187 27.18370835
N 82.22575722 74.44953477 28.30809531
C 85.49120372 77.31246964 29.13579529
C 84.19107224 76.77956692 31.50929113
C 82.20497023 74.93141490 30.94237334
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H 65.59994797 69.51734994 33.12122740
H 69.49845268 72.16296633 32.01384797
H 70.32048349 67.90541367 24.81210223
H 66.29536713 65.44310071 25.82499536
H 73.37239096 68.23233627 32.58076577
H 77.69419429 69.44743008 35.24527941
H 69.15074310 73.44420055 24.05243238
H 71.55258483 74.65173545 19.57000234
H 73.87883752 70.02757596 17.58012087
H 72.52768344 69.80269857 12.95218193
H 77.42018403 76.40918062 11.20229566
H 78.66173400 76.72287514 15.85480104
H 72.44453550 74.06403067 8.62092996
H 75.70242310 73.56892246 7.72331012
H 73.72765944 70.90440882 8.43006764
H 81.77222298 72.17808413 16.85257637
H 86.15638727 73.19664644 19.49819275
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