по task=crytical, кажется, он выдает набор критических точек, но как это все визуализировать?
Код: Выделить всё
Critical Points of the Density
nx=144, ny=117, nz=119
...............................................................................................................................................................................................................................................
Np=120
Np=127
Np=103
r= -1.224245, -4.125734, 2.586955 f=0.482746 h=-1.25587,-1.18324, 2.32204
r= -1.150373, -3.043379, 2.594823 f=0.379692 h=-0.91717,-0.84871, 2.07723
r= -1.096268, -3.575894, 1.657918 f=0.373977 h=-0.89710,-0.83351, 2.06145
r= -1.013471, -2.442376, 1.639821 f=0.034539 h=-0.03642, 0.10297, 0.11055
r= -1.011939, -1.853121, 1.999630 f=0.060217 h=-0.06903,-0.06749, 0.33297
r= -0.937677, -2.449660, 0.952367 f=0.059948 h=-0.07057,-0.06721, 0.34161
r= 1.621020, -0.829958, 1.728775 f=0.384985 h=-0.93443,-0.86520, 2.09656
r= 0.381324, -1.296493, 1.379355 f=0.053907 h=-0.05934,-0.05832, 0.30357
r= 2.390562, -0.065304, 1.784226 f=0.475054 h=-1.22772,-1.15605, 2.30384
r= 0.537267, -0.619052, 1.299955 f=0.031295 h=-0.03067, 0.08411, 0.09842
r= -2.249788, -1.418933, 1.047246 f=0.039607 h=-0.04121,-0.03927, 0.22412
r= 1.398703, 0.175053, 1.413048 f=0.378823 h=-0.91391,-0.84501, 2.07311
r= -3.527265, -1.624902, 0.540381 f=0.399788 h=-0.97978,-0.90930, 2.14156
r= -2.344288, -1.374540, 0.471326 f=0.028447 h=-0.02754, 0.06852, 0.09714
r= 2.224713, -0.454025, 0.022018 f=0.002951 h=-0.00137,-0.00084, 0.01424
r= 0.136776, -0.194120, 1.051833 f=0.048069 h=-0.05203,-0.05030, 0.27772
r= -0.258423, -1.162014, -0.293768 f=0.053632 h=-0.06440,-0.06003, 0.33112
r= -1.443010, -0.093015, 1.553094 f=0.051593 h=-0.05796,-0.05631, 0.31788
r= -1.827537, -1.222134, -0.041264 f=0.053940 h=-0.06069,-0.05951, 0.30627
r= 1.853569, -0.336460, -0.156905 f=0.002859 h=-0.00068, 0.00084, 0.01004
r= -4.034198, -0.455979, 1.567903 f=0.010395 h=-0.01041,-0.00870, 0.06211
r= -3.293388, -0.123500, 1.704959 f=0.005990 h=-0.00423, 0.01016, 0.01407
r= 2.795862, -0.675102, -1.401346 f=0.267012 h=-0.72175,-0.70805, 0.72158
r= -4.198146, -1.659451, -0.312204 f=0.472323 h=-1.21667,-1.14642, 2.29930
r= -3.142178, -1.441594, -0.447900 f=0.366842 h=-0.87979,-0.81202, 2.04130
r= 4.798614, 0.024877, -1.550790 f=0.265407 h=-0.71098,-0.69578, 0.72113
r= -4.585768, 0.554282, 1.977608 f=0.266656 h=-0.72597,-0.71253, 0.72272
r= -1.029258, 0.154407, 0.099304 f=0.027501 h=-0.02588,-0.02329, 0.12989
r= -0.534022, -0.095747, -0.613840 f=0.012769 h=-0.00875, 0.01607, 0.04667
r= -1.427705, 0.648424, 0.718836 f=0.013333 h=-0.00962, 0.01583, 0.04875
r= -0.334985, 1.670183, 1.668795 f=0.003691 h=-0.00151, 0.00648, 0.00850
r= 3.626740, 0.105586, -1.907886 f=0.300233 h=-0.63559,-0.55918, 0.60838
r= 0.595673, 1.938096, 1.578158 f=0.008848 h=-0.00849,-0.00771, 0.05036
r= -1.421449, -1.089069, -2.013604 f=0.004567 h=-0.00206, 0.00711, 0.01194
r= 0.253578, -0.600183, -1.924753 f=0.205734 h=-0.33478,-0.32855, 1.44441
r= -2.151917, 1.537744, 1.861530 f=0.206808 h=-0.33786,-0.33037, 1.46455
r= -2.344289, -1.254680, -2.189634 f=0.011779 h=-0.01206,-0.01047, 0.07426
r= -6.705481, 0.727575, 1.975054 f=0.265500 h=-0.71193,-0.69679, 0.72249
r= 2.463750, 0.166831, -2.238110 f=0.293015 h=-0.60537,-0.52954, 0.58575
r= -5.607426, 1.274284, 1.901101 f=0.299809 h=-0.63301,-0.55853, 0.60725
r= 4.436431, 0.854795, -2.389487 f=0.299867 h=-0.63430,-0.55525, 0.61000
r= -4.517115, 1.784979, 1.827448 f=0.292052 h=-0.60142,-0.52912, 0.58664
r= 1.045382, 0.127258, -2.507856 f=0.157550 h=-0.20959,-0.18862, 0.16760
r= 0.270271, 3.121390, 1.897132 f=0.265876 h=-0.71807,-0.70547, 0.72426
r= -1.936666, 2.732996, 2.083619 f=0.159191 h=-0.20500,-0.19655, 0.15231
r= -2.120225, -1.219626, -3.358508 f=0.265492 h=-0.72113,-0.70879, 0.72634
r= -3.148039, 2.241579, 1.716462 f=0.158416 h=-0.21036,-0.18896, 0.16154
r= -0.029153, -0.438874, -3.121824 f=0.159934 h=-0.20909,-0.19601, 0.15612
r= -0.763547, 3.508135, 2.460875 f=0.291067 h=-0.60202,-0.53266, 0.60183
r= 0.283741, 4.046054, 2.728208 f=0.300659 h=-0.63514,-0.55498, 0.60200
r= 3.277632, 0.926043, -2.730600 f=0.023721 h=-0.01667, 0.07963, 0.08264
r= 1.360974, 4.576867, 2.986084 f=0.265086 h=-0.70796,-0.69224, 0.71681
r= -1.792083, 3.848550, 3.047551 f=0.292401 h=-0.60877,-0.53106, 0.59979
r= -0.223818, 0.496707, -2.172584 f=0.147898 h=-0.19455,-0.17600, 0.18468
r= -2.106702, 2.213523, 0.849037 f=0.146017 h=-0.19085,-0.17248, 0.18923
r= -0.729504, 4.381511, 3.309313 f=0.023694 h=-0.01662, 0.07916, 0.08261
r= -1.065365, -0.993809, -3.975602 f=0.290647 h=-0.59959,-0.53248, 0.60056
r= 0.322738, 4.925009, 3.553737 f=0.298730 h=-0.63111,-0.55389, 0.61017
r= -2.817686, 4.167195, 3.651338 f=0.266739 h=-0.71471,-0.69954, 0.71947
r= 5.274681, 1.618541, -2.875345 f=0.265126 h=-0.70698,-0.69311, 0.71805
r= -1.737528, 4.723108, 3.886142 f=0.299560 h=-0.63298,-0.55276, 0.60292
r= -1.990119, -1.476841, -4.575534 f=0.300517 h=-0.63407,-0.55514, 0.60217
r= -6.603861, 1.947858, 1.822824 f=0.299864 h=-0.63411,-0.55565, 0.61040
r= -0.688434, 5.264337, 4.132952 f=0.299358 h=-0.63284,-0.55370, 0.60888
r= -0.959506, 1.277589, -1.329585 f=0.329575 h=-0.72522,-0.66218, 0.73962
r= -1.551696, 1.848008, -0.343128 f=0.330123 h=-0.72576,-0.65993, 0.72826
r= -3.512593, 3.542764, 2.763021 f=0.008469 h=-0.00459, 0.00204, 0.03730
r= 0.376827, 5.823067, 4.398218 f=0.265044 h=-0.70648,-0.69294, 0.71838
r= 0.003501, -0.788279, -4.557470 f=0.292668 h=-0.60967,-0.53083, 0.60000
r= -2.945969, -1.971806, -5.169206 f=0.265110 h=-0.70845,-0.69276, 0.71731
r= -1.707032, 5.605321, 4.738012 f=0.264688 h=-0.70499,-0.68847, 0.71509
r= -5.517175, 2.475871, 1.747309 f=0.023680 h=-0.01662, 0.07941, 0.08263
r= 2.110521, 0.999050, -3.071000 f=0.292204 h=-0.60933,-0.53261, 0.60240
r= -0.937933, -1.275703, -5.153161 f=0.023687 h=-0.01660, 0.07892, 0.08292
r= -3.683358, 3.864907, 2.744759 f=0.008639 h=-0.00562,-0.00188, 0.04014
r= 1.077679, -0.596406, -5.130118 f=0.266447 h=-0.71323,-0.69778, 0.71823
r= -1.879009, -1.749414, -5.746232 f=0.298542 h=-0.63038,-0.55359, 0.61015
r= -4.423816, 3.003925, 1.671102 f=0.290996 h=-0.60511,-0.52892, 0.60105
r= 4.091530, 1.676809, -3.211386 f=0.298396 h=-0.63024,-0.55202, 0.60715
r= 0.106381, -1.073310, -5.732157 f=0.299400 h=-0.63260,-0.55278, 0.60360
r= -0.830592, -1.547100, -6.325162 f=0.299300 h=-0.63252,-0.55305, 0.60794
r= -7.630972, 2.628215, 1.744628 f=0.265066 h=-0.70652,-0.69284, 0.71760
r= -1.777583, -2.035171, -6.942839 f=0.264980 h=-0.70605,-0.69260, 0.71805
r= 2.934051, 1.749431, -3.549528 f=0.299612 h=-0.63292,-0.54753, 0.59815
r= 0.232782, -1.355857, -6.918911 f=0.264569 h=-0.70419,-0.68752, 0.71453
r= -6.517802, 3.148273, 1.669843 f=0.298336 h=-0.63006,-0.55193, 0.60786
r= -0.961507, 1.800511, -2.337422 f=0.299805 h=-0.63862,-0.55516, 0.61536
r= -2.023959, 2.864249, -0.513853 f=0.299097 h=-0.63709,-0.55524, 0.61764
r= -1.503906, 2.349490, -1.442585 f=0.026678 h=-0.02104, 0.08808, 0.09027
r= -5.433067, 3.674074, 1.593302 f=0.299563 h=-0.63269,-0.54756, 0.59755
r= 0.492994, 1.767394, -3.175445 f=0.004746 h=-0.00231, 0.00484, 0.01927
r= -3.386563, 3.516220, 0.451658 f=0.004973 h=-0.00259, 0.00386, 0.02066
r= 1.759610, 1.835745, -3.901578 f=0.264807 h=-0.70319,-0.68739, 0.71777
r= -4.333660, 4.222470, 1.521119 f=0.264913 h=-0.70282,-0.68638, 0.71273
r= 3.749997, 2.517526, -4.047681 f=0.264622 h=-0.70371,-0.68708, 0.71205
r= -3.462142, 4.095422, 0.433604 f=0.005695 h=-0.00450,-0.00289, 0.02659
r= 0.388167, 2.089414, -3.718919 f=0.005835 h=-0.00472,-0.00364, 0.02728
r= -6.439396, 4.370566, 1.517276 f=0.264503 h=-0.70332,-0.68654, 0.71268
r= -0.952851, 2.283284, -3.467831 f=0.266215 h=-0.71688,-0.70361, 0.73153
r= -1.491033, 2.857765, -2.511633 f=0.299674 h=-0.63239,-0.55661, 0.61017
r= -2.019397, 3.406652, -1.578970 f=0.300487 h=-0.63464,-0.55763, 0.61029
r= -2.555450, 3.968668, -0.616600 f=0.266545 h=-0.71891,-0.70609, 0.73569
r= -2.033494, 3.954627, -2.686851 f=0.266476 h=-0.71523,-0.70343, 0.71955
Atomic Coordinates:
95 -0.86642152 -1.12254941 0.90202230
8 -1.91768730 0.71052134 2.12986636
8 0.23782472 -1.21406496 -1.26302886
6 -0.78975987 1.27538323 -1.89523649
8 -1.14041126 -2.46172881 2.90407705
7 -1.16038477 -3.61135173 2.29803324
7 -1.16790676 1.25537443 -0.60671413
8 -1.03078771 -3.54397058 1.00078917
7 -3.65339613 -1.58385861 -0.07760765
6 -1.85012352 2.30258727 -0.11869523
7 1.83322978 -0.23210403 1.65155447
8 -1.29088378 -4.66121244 2.88771296
6 -2.19300318 3.40767074 -0.90429533
1 -2.73737979 4.25004101 -0.47340581
8 -3.40000248 -1.66849041 1.17485380
6 -1.84563613 3.40042830 -2.25416088
1 -2.12790203 4.23209763 -2.90355182
8 -2.61770654 -1.29615843 -0.83061773
6 -1.13436460 2.31382751 -2.76413774
1 -0.86467522 2.26738811 -3.82150984
8 -4.76352644 -1.73858213 -0.55636072
15 -2.32074928 2.11160088 1.68050349
15 0.26933232 -0.17738304 -2.38560939
8 1.40612185 -1.44412148 1.81043673
8 0.95360231 0.59507006 1.16837907
8 2.96971226 0.10823928 1.92237890
6 -0.39235675 -0.76026601 -3.97486377
6 1.95839810 0.46754536 -2.62973714
6 -1.46353614 3.44830751 2.56775022
6 -4.12211037 2.36910176 1.75116587
6 -2.10717010 4.24840975 3.52431083
6 -0.07710829 3.57156444 2.36256194
6 -4.73381996 3.62496305 1.59351432
6 -4.90866804 1.21593809 1.90381205
6 -1.37375402 5.19297743 4.24394846
1 -3.17503858 4.12543392 3.71780634
1 -1.87581682 5.81425667 4.98952293
6 -0.00226163 5.33280659 4.02155352
6 0.64480472 4.51691437 3.08913708
1 0.44372270 2.89750385 1.67358971
1 1.72284555 4.60572863 2.93445969
1 0.56932908 6.07113028 4.58969975
6 -6.12497807 3.72269249 1.59383595
1 -4.13074970 4.53053999 1.48563659
1 -6.60007477 4.69998932 1.47850084
6 -6.90774012 2.57418942 1.74580359
1 -7.99770021 2.65488815 1.74406338
6 -6.30033731 1.32684851 1.89925563
1 -6.90764856 0.42563954 2.01249886
1 -4.43118143 0.23547623 2.01276660
6 2.96598935 -0.12605806 -1.85544372
6 0.38687348 -0.82021052 -5.13979435
6 -1.72076511 -1.22543895 -3.98201489
6 4.27998114 0.33262497 -1.95664787
1 2.71135020 -0.94533730 -1.17814326
1 5.05862522 -0.12981676 -1.34555483
6 4.59168720 1.37982297 -2.82508373
1 5.62099648 1.73921537 -2.90027118
6 3.58887935 1.97370684 -3.59736800
1 3.83259296 2.79426694 -4.27652168
6 2.27276421 1.52301621 -3.50096774
1 1.49821329 1.99811065 -4.10809278
6 -2.26188707 -1.72764981 -5.16439390
1 -2.31260276 -1.22106409 -3.05753326
6 -0.16948789 -1.32315540 -6.31728363
1 1.42668903 -0.48572659 -5.12553549
1 0.43720424 -1.37334049 -7.22469616
6 -1.49182475 -1.77183652 -6.33053017
1 -1.92255330 -2.16936541 -7.25317717
1 -3.29087710 -2.09558344 -5.17035055
0 -1.22424477 -4.12573429 2.58695451
0 -1.15037286 -3.04337940 2.59482290
0 -1.09626796 -3.57589377 1.65791801
0 -1.01347104 -2.44237603 1.63982099
0 -1.01193912 -1.85312064 1.99963032
0 -0.93767741 -2.44965959 0.95236661
0 1.62102010 -0.82995829 1.72877533
0 0.38132384 -1.29649347 1.37935525
0 2.39056196 -0.06530443 1.78422575
0 0.53726732 -0.61905175 1.29995515
0 -2.24978828 -1.41893288 1.04724626
0 1.39870281 0.17505304 1.41304755
0 -3.52726464 -1.62490235 0.54038090
0 -2.34428848 -1.37454020 0.47132641
0 2.22471342 -0.45402517 0.02201829
0 0.13677624 -0.19411966 1.05183292
0 -0.25842305 -1.16201417 -0.29376807
0 -1.44301041 -0.09301486 1.55309415
0 -1.82753657 -1.22213403 -0.04126419
0 1.85356854 -0.33646024 -0.15690456
0 -4.03419793 -0.45597948 1.56790349
0 -3.29338782 -0.12350045 1.70495932
0 2.79586210 -0.67510239 -1.40134607
0 -4.19814586 -1.65945057 -0.31220362
0 -3.14217817 -1.44159433 -0.44789998
0 4.79861441 0.02487662 -1.55078996
0 -4.58576850 0.55428192 1.97760768
0 -1.02925784 0.15440684 0.09930351
0 -0.53402211 -0.09574738 -0.61383967
0 -1.42770543 0.64842398 0.71883613
0 -0.33498519 1.67018337 1.66879513
0 3.62674008 0.10558646 -1.90788560
0 0.59567344 1.93809623 1.57815776
0 -1.42144919 -1.08906890 -2.01360417
0 0.25357840 -0.60018327 -1.92475302
0 -2.15191726 1.53774411 1.86152993
0 -2.34428867 -1.25468005 -2.18963363
0 -6.70548085 0.72757459 1.97505445
0 2.46375022 0.16683145 -2.23810972
0 -5.60742575 1.27428398 1.90110072
0 4.43643079 0.85479517 -2.38948740
0 -4.51711526 1.78497900 1.82744776
0 1.04538176 0.12725836 -2.50785610
0 0.27027136 3.12139048 1.89713228
0 -1.93666583 2.73299565 2.08361871
0 -2.12022453 -1.21962567 -3.35850788
0 -3.14803852 2.24157894 1.71646236
0 -0.02915306 -0.43887365 -3.12182372
0 -0.76354680 3.50813506 2.46087492
0 0.28374075 4.04605352 2.72820819
0 3.27763152 0.92604267 -2.73060044
0 1.36097429 4.57686739 2.98608377
0 -1.79208309 3.84855003 3.04755125
0 -0.22381795 0.49670709 -2.17258435
0 -2.10670207 2.21352286 0.84903728
0 -0.72950359 4.38151090 3.30931345
0 -1.06536490 -0.99380856 -3.97560164
0 0.32273757 4.92500881 3.55373654
0 -2.81768621 4.16719474 3.65133768
0 5.27468100 1.61854077 -2.87534507
0 -1.73752820 4.72310835 3.88614183
0 -1.99011942 -1.47684072 -4.57553417
0 -6.60386063 1.94785796 1.82282354
0 -0.68843419 5.26433679 4.13295181
0 -0.95950612 1.27758875 -1.32958497
0 -1.55169571 1.84800812 -0.34312782
0 -3.51259284 3.54276381 2.76302113
0 0.37682726 5.82306737 4.39821752
0 0.00350055 -0.78827948 -4.55746960
0 -2.94596920 -1.97180640 -5.16920642
0 -1.70703247 5.60532102 4.73801171
0 -5.51717515 2.47587147 1.74730893
0 2.11052106 0.99904963 -3.07100041
0 -0.93793324 -1.27570311 -5.15316070
0 -3.68335844 3.86490696 2.74475899
0 1.07767924 -0.59640636 -5.13011826
0 -1.87900921 -1.74941394 -5.74623233
0 -4.42381631 3.00392492 1.67110200
0 4.09153031 1.67680903 -3.21138609
0 0.10638060 -1.07331009 -5.73215743
0 -0.83059155 -1.54709966 -6.32516156
0 -7.63097168 2.62821544 1.74462833
0 -1.77758260 -2.03517123 -6.94283859
0 2.93405130 1.74943150 -3.54952755
0 0.23278220 -1.35585672 -6.91891107
0 -6.51780171 3.14827305 1.66984318
0 -0.96150744 1.80051061 -2.33742160
0 -2.02395902 2.86424881 -0.51385345
0 -1.50390593 2.34948994 -1.44258450
0 -5.43306702 3.67407353 1.59330177
0 0.49299388 1.76739408 -3.17544470
0 -3.38656302 3.51621992 0.45165793
0 1.75960988 1.83574498 -3.90157759
0 -4.33366010 4.22246952 1.52111894
0 3.74999656 2.51752590 -4.04768095
0 -3.46214250 4.09542161 0.43360368
0 0.38816669 2.08941444 -3.71891917
0 -6.43939559 4.37056595 1.51727557
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