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&control
calculation='scf'
restart_mode='from_scratch',
pseudo_dir = './'
outdir='./out/'
prefix='cnt10por8'
/
&system
ibrav = 3, celldm(1) =132.28, nat= 1532, ntyp= 4,
ecutwfc = 25.0, ecutrho = 200.0
/
&electrons
diagonalization='david'
electron_maxstep = 2,
conv_thr = 1.0e-8
mixing_beta = 0.7
/
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
ATOMIC_POSITIONS bohr
C 37.10854924 76.85704568 50.29694691
C 35.63078351 77.67151758 48.10297504
C 36.03896433 80.18485315 47.02016205
C 38.02506634 81.82324558 48.03683463
C 39.72204028 80.86515450 50.00214966
C 39.24960878 78.39528264 51.15299278
O 36.48304994 74.67441216 51.47424620
C 38.22159784 84.46130306 47.21102437
C 36.13156090 86.19607152 47.72314012
C 40.54218136 85.33057701 45.99593056
C 33.96593492 85.63860235 49.35775310
C 32.31620413 87.84013313 49.26326680
C 33.51995959 89.66749816 47.56818258
N 35.83865337 88.64893585 46.67056274
C 42.43190735 83.69029486 44.80918264
C 44.60698196 85.27766469 44.21013950
C 44.00226964 87.83824340 45.08508264
N 41.50216216 87.83257422 46.04884289
C 45.77861207 89.95284678 45.22870181
C 48.50170722 89.48986392 44.93390456
C 49.76593391 87.54344615 46.44946480
C 52.44745509 86.99164616 46.05451207
C 53.90821328 88.40894065 44.17423471
C 52.66288385 90.41582965 42.72103542
C 49.97569349 90.95062210 43.09709090
C 56.65209541 87.79477970 43.73770801
C 44.86965387 92.52476385 45.67089769
C 46.41356001 94.62802888 46.59875315
C 44.77894703 96.84278774 46.66867301
C 42.29017790 96.02831584 45.76538399
N 42.37332584 93.40159671 45.20224565
C 40.09998548 97.67615690 45.39688742
C 40.42312862 100.43326712 45.37799016
C 42.31852379 101.61434586 43.73959773
C 42.65111556 104.36200745 43.74526691
C 41.06185601 105.96071563 45.36098263
C 39.14945331 104.77774716 46.98047780
C 38.83386907 102.03008558 46.99370588
C 41.38499915 108.78585598 45.34964427
C 37.57531156 96.60279254 45.06051620
N 36.74383212 94.23685560 46.00348947
C 35.39645749 97.93126991 43.98148266
C 33.19114726 96.32878227 44.40478128
C 34.08309793 94.06678026 45.73325865
C 32.47116166 92.12603167 46.86331479
H 34.12845135 76.44508542 47.34708464
H 34.82953970 80.85003670 45.45924838
H 41.29807175 82.04245379 50.69000992
H 40.51383547 77.69230457 52.64965577
H 33.66168903 83.91517225 50.48402978
H 30.53986170 88.09524614 50.32151335
H 42.27317036 81.63994216 44.48414977
H 46.37576549 84.65216538 43.31251966
H 48.70390790 86.50031740 47.90455381
H 53.36964137 85.49498318 47.17322985
H 53.74380712 91.50431182 41.31129984
H 49.04972776 92.42271865 41.95002722
H 56.81272212 86.12048248 42.47537105
H 57.67821662 89.39915707 42.84008816
H 57.62530430 87.36014273 45.55184495
H 48.40911065 94.54677066 47.18834766
H 45.30807030 98.74385208 47.33007711
H 43.47881555 100.44082602 42.46970187
H 44.10053540 105.22750195 42.52828337
H 37.95514648 105.95882591 48.21257915
H 37.42413348 101.16081162 48.25793257
H 42.78150666 109.34899433 46.81985109
H 42.07096968 109.47182652 43.48259500
H 39.56519302 109.76473405 45.75026618
H 35.40212667 99.80398836 43.07252446
H 31.22772196 96.76719870 43.86998882
C 29.78964048 92.67027275 47.33952574
C 29.05642680 94.94739257 48.73603325
C 26.39002343 95.45761859 49.27082570
C 24.43037758 93.69072479 48.42422846
C 25.16548099 91.41927415 47.01638260
C 27.82810491 90.92038649 46.46269288
C 21.69405435 94.21795834 49.00059488
H 30.51529526 96.25886241 49.43712159
H 25.85901043 97.16593088 50.33663116
H 23.71039198 90.07378925 46.37576549
H 28.35344873 89.23097145 45.36098263
H 21.25374819 96.25697268 48.73414352
H 21.27264545 93.69639397 50.99425580
H 20.40715095 93.12380699 47.74581683
H 40.81241218 89.20262556 47.20913465
H 37.74538690 93.19561658 47.27338533
C 36.48116021 74.39662244 54.02159684
O 36.23549583 76.51500528 55.57117215
C 77.72631964 68.26635134 39.77873206
C 76.08981693 69.16019173 37.73404854
C 76.38459529 71.73021907 36.75328075
C 78.40851072 73.35916288 37.71326155
C 80.23020657 72.34815947 39.53684713
C 79.88436782 69.81025747 40.57808615
O 77.20664499 66.02324659 40.89933957
C 78.56346825 76.01422789 36.93091499
C 76.46209295 77.72065046 37.48838416
C 80.87838259 76.94019362 35.74227735
C 74.36071765 77.15184294 39.20047591
C 72.69775878 79.34581481 39.17213002
C 73.82403547 81.18073874 37.42980266
N 76.11627309 80.17351479 36.44903487
C 82.83235926 75.34337516 34.59710340
C 85.00176469 76.97042924 34.09443629
C 84.32146334 79.51211070 34.96371024
N 81.79112024 79.45730864 35.84243283
C 86.05623179 81.65317024 35.18291846
C 88.79822420 81.21664354 35.11110887
C 89.95662623 79.33447645 36.78162664
C 92.68539056 78.88661139 36.69847870
C 94.28976793 80.33981068 34.96937942
C 93.13136590 82.22764694 33.30453082
C 90.39882212 82.65850447 33.36878151
C 97.10168020 79.90517370 34.91646709
C 85.08113318 84.22130786 35.49094379
C 86.55134000 86.40016192 36.36588692
C 84.87326333 88.58090571 36.26573145
C 82.42984762 87.66627834 35.33220681
N 82.58480515 85.01877223 34.90323901
C 80.22075794 89.24608926 34.81820134
C 80.53256273 91.98997140 34.51962463
C 82.44118598 92.99908508 32.78296645
C 82.77944693 95.73162886 32.51462536
C 81.19018737 97.48529457 33.95837601
C 79.27776578 96.47618089 35.68936502
C 78.95653125 93.74363712 35.97660337
C 81.51520135 100.29531712 33.65790958
C 77.70553265 88.11981257 34.61222121
N 76.94586280 85.78600098 35.68936502
C 75.46998681 89.35002419 33.53129794
C 73.31001110 87.73241875 34.09821574
C 74.28323889 85.55167495 35.50228215
C 72.73933275 83.63549280 36.76272938
H 74.56102861 67.94320819 37.01784239
H 75.07125462 72.44264577 35.30008147
H 81.81757640 73.52734849 40.19447178
H 81.25632778 69.06003625 41.95569640
H 74.11125492 75.43030256 40.34376013
H 70.96865950 79.59714836 40.30407588
H 82.72275515 73.29302247 34.25506299
H 86.82157082 76.37894501 33.27240548
H 88.77932694 78.27245045 38.13467045
H 93.53387753 77.45041964 37.94758758
H 94.31433436 83.31423938 31.97983290
H 89.54466597 84.04556334 32.07053975
H 97.55521443 78.34048058 33.58421027
H 98.13536031 81.62860380 34.29663697
H 97.82542635 79.38927851 36.82509034
H 88.52610366 86.39260302 37.02540129
H 85.34380510 90.52732348 36.83453897
H 83.60903664 91.70084332 31.64535140
H 84.23453594 96.46862199 31.22205278
H 78.08914703 97.77631238 36.80052390
H 77.55435457 93.00853371 37.32964718
H 82.92495583 101.00207464 35.05063764
H 82.18418324 100.78664587 31.72283017
H 79.70106440 101.31387943 33.97160410
H 75.41518475 91.16983032 32.52029454
H 71.32392799 88.11036394 33.60499725
C 70.10127527 84.21185923 37.40901567
C 69.47955542 86.53622219 38.78284646
C 66.86606438 87.07290438 39.51039097
C 64.84027812 85.29089277 38.87733276
C 65.45443907 82.98920651 37.46003827
C 68.06604038 82.46197296 36.71170678
C 62.17009530 85.82946468 39.69369439
H 70.99133621 87.86280984 39.32708755
H 66.42386850 88.81334201 40.56674780
H 63.95021718 81.63994216 36.95737116
H 68.49500818 80.75177094 35.60243762
H 61.65420010 87.82879477 39.28173412
H 61.97734325 85.50254208 41.76294435
H 60.77925697 84.59925306 38.70347797
H 81.04845792 80.80090382 36.99894513
H 78.00410936 84.82224072 36.97437869
C 77.33136690 65.66419865 43.43535185
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