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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
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C 57.47032787 43.27472514 19.51142083
H 64.70043840 45.85609084 32.61478084
H 63.21322404 44.00226964 28.41580969
H 70.72110540 45.70491276 25.03508990
H 72.38217454 46.88221205 29.39468775
H 62.57260693 48.21824832 25.12390702
H 57.92955018 47.88943600 22.75230090
H 70.22977664 40.39289301 25.39224811
H 72.54280125 38.21403894 21.24618929
H 74.44386559 42.33742105 17.91838182
H 79.01889221 41.21303408 16.87336335
H 76.36758775 34.73694312 12.22085797
H 71.79824921 35.76873351 13.38492918
H 81.47364627 35.80841776 15.04788805
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H 81.97442366 38.98315742 13.89704492
H 70.61150129 40.48359985 10.75632033
H 66.00056988 40.26817109 8.31101490
H 63.52691856 35.35677325 9.02155187
H 62.03214530 34.00183971 4.63738758
H 56.25525295 40.10376493 4.71675607
H 57.84262278 41.55318476 9.03855940
H 59.03503988 37.18413828 0.29290753
H 58.45300428 34.03963423 1.48721435
H 55.99636049 36.37344583 1.62516435
H 56.40076186 37.48082526 12.62336960
H 54.09718588 39.59731836 16.80722294
C 54.86819408 43.95502649 20.20306054
C 53.08240302 44.82430045 18.26987086
C 50.47458115 45.44224085 18.95584139
C 49.63365309 45.23815044 21.58822969
C 51.42889278 44.40289155 23.52708856
C 54.02915574 43.76038472 22.83733857
C 46.95591136 45.87687782 22.30632557
H 53.70601260 45.04539839 16.29510720
H 49.14043461 46.06207097 17.48185512
H 50.81473183 44.23092649 25.50941112
H 55.34251530 43.07819364 24.30376594
H 46.06774015 47.18267848 20.91548724
H 46.88221205 46.81607164 24.18849265
H 45.80506824 44.11754293 22.39136324
H 66.37095617 42.89489021 18.62702907
H 61.68632545 42.59631351 16.20440035
C 71.33526634 48.96469009 34.23238628
O 72.67130262 50.33285171 32.42580824
C 26.47695083 52.74792152 43.05929638
C 24.50029744 50.81662156 42.87599295
C 24.02786594 49.52026953 40.47982040
C 25.54531591 50.12498185 38.24238483
C 27.58999943 51.98447222 38.45025469
C 28.09644600 53.24114000 40.86343478
O 26.85489602 53.86852903 45.32885729
C 25.01997209 48.86642434 35.82353557
C 22.42537831 48.77571749 34.87111367
C 27.06843506 47.66266888 34.41191025
C 20.36935643 50.45568390 35.65912940
C 18.08656744 49.55806405 34.40813080
C 18.81978112 47.35275382 32.90012946
N 21.45972833 46.93134493 33.17413973
C 29.58366035 47.05228739 35.40590612
C 31.09733087 46.17167508 33.27429521
C 29.46649734 46.26049220 31.03496991
N 27.03064054 47.07118465 31.80030894
C 30.27341034 45.80695796 28.43092750
C 32.97004932 45.92979015 27.77897203
C 34.49316847 48.11809285 28.53486243
C 37.16713074 48.26549147 27.83755354
C 38.34254031 46.23403604 26.36167754
C 36.82320061 44.03817444 25.62657413
C 34.15679724 43.87754773 26.34467001
C 41.07508409 46.38710384 25.58877961
C 28.41203024 45.20980455 26.47506110
C 28.84477749 45.37421071 23.74440705
C 26.57143713 44.41611964 22.51986461
C 24.82155086 43.69802376 24.54187141
N 25.95349673 44.22525731 26.92103643
C 22.35545844 42.50371694 24.17715430
C 21.76964339 41.24704915 21.77153311
C 23.53653719 39.40456631 20.69060985
C 22.94883241 38.14600881 18.29821675
C 20.57533656 38.69024989 16.97351883
C 18.81600167 40.54029163 18.05066264
C 19.41315508 41.81963613 20.42982766
C 19.94983726 37.35799307 14.54144148
C 20.47140163 42.54529091 26.19916111
N 20.36368725 44.32919224 28.19282202
C 18.23207634 40.92012656 26.36167754
C 16.71084692 41.85743065 28.46116311
C 18.06200100 44.02872581 29.52885830
C 17.08879211 45.74270728 31.46582744
H 23.34945431 50.35363869 44.54840045
H 22.54443104 48.06140107 40.37588547
H 28.74462201 52.45690372 36.78162664
H 29.74806651 54.49591806 41.03351012
H 20.51675506 52.09974551 36.92902527
H 16.18928254 50.40088184 34.54797052
H 30.22049801 47.22803191 37.38066978
H 33.08721233 45.56696276 33.34232534
H 33.61633561 49.68845514 29.58555008
H 38.28962798 49.92467089 28.40825079
H 37.69058484 42.49615803 24.52675361
H 33.05130754 42.19002242 25.82688509
H 42.09553612 44.63910730 26.15947686
H 41.21492381 46.59497370 23.49874267
H 42.06152105 48.02171682 26.47317137
H 30.53986170 46.11687303 22.79009542
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H 20.69249957 38.46348277 12.91060795
H 20.79832423 35.43236229 14.48285998
H 17.87113867 37.13689513 14.30333601
H 17.76720374 39.31196974 25.12390702
H 14.88537161 41.09020190 29.10178022
C 14.36380724 45.82585522 31.98739181
C 12.55344974 46.12821138 29.90869322
C 9.83602377 46.18868261 30.42269869
C 8.89682995 45.96569495 33.01918220
C 10.70907718 45.68601550 35.09977051
C 13.42461342 45.59719838 34.58387532
C 6.10192522 46.01104837 33.54452602
H 13.23753055 46.35119905 27.95282682
H 8.49431832 46.42489836 28.84666722
H 10.02499637 45.53483742 37.06130609
H 14.76253942 45.31751893 36.15801707
H 5.01155332 45.18712784 31.94392811
H 5.46319783 47.99526066 33.83176437
H 5.62571427 44.90177921 35.26606640
H 25.69649399 47.72691957 30.58143567
H 21.40681600 45.94490796 28.22872682
C 27.86967888 56.18911254 45.71625112
O 27.86023025 58.00513922 43.80762787
K_POINTS (gamma)
1 1 1 0 0 0