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flymice金蟲 (著名寫手)
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[求助]
用Dmol3結(jié)構(gòu)優(yōu)化時不收斂
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如題，我畫了一個碳納米管的模型，原來的直徑是100埃左右。為了計算一個高分子在其表面的吸附能，我截取了范德華力范圍內(nèi)的原子，大概是10埃這樣，然后為了使化學(xué)鍵飽和，進(jìn)行了加氫處理。模型如下圖1和2. 圖1 CNT 模型 在模型中截取了大約長寬各25埃的片段并加氫處理。 圖2 CNT 片段模型 為了進(jìn)行結(jié)構(gòu)優(yōu)化計算，調(diào)用DMOL3模塊并設(shè)置如下 設(shè)置1 設(shè)置1-2 設(shè)置2 設(shè)置2-1 設(shè)置2-2 設(shè)置2-3 設(shè)置2-4 設(shè)置3 設(shè)置4 下面是運(yùn)算失敗后返回的信息 =============================================================== Materials Studio DMol^3 version 6.0 compiled on Dec 8 2011 15:26:29 =============================================================== =============================================================== Density Functional Theory Electronic Structure Program Copyright (c) 2011, Accelrys Inc. All rights reserved. Cite work using this program as: B. Delley, J. Chem. Phys. 92, 508 (1990). B. Delley, J. Chem. Phys. 113, 7756 (2000). DMol^3 is available as part of Materials Studio. =============================================================== DATE: Jan 15 16:06:25 2013 This run uses 7 processors Message: License checkout of MS_dmol successful Message: License checkout of MS_dsolid successful Basis set is read from file: C:\PROGRA~2\Accelrys\MATERI~1.0X6\share\Resources\Quantum\DMol3\BASFILE_v3.5 parallel run with 7 processors no INCOOR file: try ZMAT no ZMAT file: try CAR Geometry is read from file: SWNTONLY0115.car INCOOR, atomic coordinates in au (for archive): ______________________________________________________________________>8 $cell vectors 49.13287924983333 0.00000000000000 0.00000000000000 0.00000000000000 51.02260537482692 0.00000000000000 0.00000000000000 0.00000000000000 47.24315312483974 $coordinates C 41.82287650963218 47.15293467055705 2.74619165440448 C 39.22719607788522 47.18276548087509 3.06333375458352 C 37.83394491182423 44.95848512643470 3.19463332225568 C 43.09558361276279 44.89901528087498 2.56817462706956 C 33.77909545646670 47.21121424377106 3.66998070658412 C 35.14095493055575 44.96472431801858 3.51628704151294 C 25.76332128964765 47.23000979429177 4.25806521900962 C 31.21435285171960 47.21602849303955 3.95038747575635 C 29.83326341308876 44.97500292580627 4.05805585382930 C 23.18552170349812 47.22929542301446 4.30410891571977 C 21.80992916447036 44.97909317186340 4.31587946228315 C 27.13660516349658 44.97917831536369 4.23043985891919 C 17.72702264675832 47.22196107278020 4.18399487697666 C 19.10641257153699 44.97746829463428 4.23829759148048 C 9.71290381766380 47.19830575326809 3.37612138152946 C 15.15865496526783 47.21707890297532 3.95211121211798 C 13.79566729255681 44.97121681794087 3.79295922053339 C 7.11649000021525 47.17556786366432 3.06544391726100 C 5.84232684987726 44.92275816273681 2.86242273681828 C 11.10104239016485 44.96987983859716 3.48053749747758 C 41.78087871655564 42.60039612234942 2.69554439399150 C 39.11344726412016 42.63360906810993 3.02875509619357 C 37.77289360738284 40.32907103791704 3.17678046350215 C 43.03580131232666 40.29494357053669 2.54093446497300 C 33.80754220680434 42.66436609556278 3.65244422199899 C 35.11929541694466 40.34054725018782 3.50330059791759 C 25.81146989748637 42.67658278756701 4.28104651856637 C 31.14674868383429 42.66852829105240 3.93590516464470 C 29.80553904268774 40.35554607258231 4.05255266899714 C 23.13712067360252 42.67659955132746 4.31876053873331 C 21.79967374362222 40.35937412102933 4.30388952229611 C 27.14506997246526 40.35878288619605 4.23447762539210 C 17.78940229638476 42.67235787206731 4.13718045735616 C 19.13263916579833 40.35758572579861 4.20579608603206 C 9.82131159454685 42.64616513602895 3.29297344903727 C 15.12637730165836 42.66922583809801 3.89926053482271 C 13.81508299827941 40.34519539819911 3.74063370757689 C 7.15363292247052 42.61787103398822 2.96210033616210 C 5.89860142367265 40.31175950632982 2.78705219896064 C 11.16009489159959 40.33738972381310 3.42103191530711 C 41.75352337376204 38.00683145745172 2.68889053224512 C 39.07455772658908 38.02694326646917 3.02365296982664 C 37.75010720850943 35.72536430172363 3.18033065039920 C 43.01539482697617 35.70200114142935 2.54844598836984 C 33.78645623452083 38.04727341633284 3.64874628119568 C 35.09865289157309 35.73570904425652 3.50729061668050 C 25.81294017622121 38.05986814804837 4.29391565741251 C 31.12298453877409 38.05250639489557 3.94247847114583 C 29.79541239911611 35.74865834528489 4.06754460333990 C 23.13333464888507 38.05960293632508 4.32316194898391 C 21.80663954623951 35.75170572897240 4.30760308357557 C 27.13631341056987 35.75189823537276 4.25316213938516 C 17.81367330567592 38.05454022964513 4.11277472948954 C 19.14175836991656 35.74922597932859 4.19622590822273 C 9.85887911936513 38.03473029492751 3.25141092980718 C 15.14731023636137 38.05038497889902 3.85972016238610 C 13.83527916467109 35.73867166805815 3.71279399018292 C 7.17901371689228 38.01812756370498 2.91670440166279 C 5.91792684017072 35.71246143315588 2.76231193287812 C 11.18257794407650 35.73018418804516 3.39336963752710 C 41.73958501086684 33.40816223221984 2.70246289676388 C 39.06069255089698 33.41819073853436 3.03429574106671 C 37.74256366937259 31.11988317694954 3.19557695510647 C 43.00494302389939 31.10599954052292 2.56850227345429 C 33.77066262733323 33.43082536614784 3.66117740798221 C 35.08683304961401 31.12592172119291 3.52370919598188 C 25.80681594990561 33.44157916635665 4.31532450074284 C 31.11624121361350 33.43556370511789 3.95880464850887 C 29.79271807107079 31.13359187198013 4.08969178345425 C 23.13834626492952 33.44105570466112 4.33819584280556 C 21.81278840324542 31.13570144317334 4.32281738199146 C 27.13013381338908 31.13625275754222 4.27908365248143 C 17.82049467463575 33.43614058937097 4.10453983404986 C 19.14483168064652 31.13334850927031 4.19925402993186 C 9.87242284130502 33.42227531163366 3.23529727860306 C 15.16332158157254 33.43223607693576 3.84457633374714 C 13.84753941297277 31.12677475868354 3.70506097954587 C 7.19251928904116 33.41490327459128 2.90384020634019 C 5.92754278336734 31.11228812765797 2.76013744392335 C 11.19064861664674 31.12177226245737 3.38467957320433 C 41.73264541119200 28.80892882925335 2.72293396917387 C 39.05507311767251 28.81365918224081 3.05274496903940 C 37.73853183663971 26.51190786502403 3.21539904265280 C 43.00092681353239 26.50632917429482 2.59236304965989 C 33.76422440412470 28.82119609788759 3.68117535533146 C 35.08361221930383 26.51401410840952 3.54398699665243 C 25.80526683935573 28.82811000484604 4.34056987550077 C 31.11297807800457 28.82409937106082 3.98068867670142 C 29.79013089238649 26.51643932244710 4.11267514848166 C 23.14013227154641 28.82741128617022 4.35941470629937 C 21.81337974957254 26.51706914359812 4.34069352028113 C 27.12995904206841 26.51781348215232 4.30355335702601 C 17.82460985940855 28.82349874239898 4.10713132508918 C 19.14826778855685 26.51498104347316 4.20824122912135 C 9.87810472052928 28.81509253383744 3.23330193190549 C 15.17067169023296 28.82079971082534 3.84259818355730 C 13.85115501462936 26.51302594983177 3.70551792288180 C 7.19924274184182 28.81259492817146 2.90530317750411 C 5.93125071137323 26.50962520436642 2.76849311175968 C 11.19483430710127 26.51164145710411 3.38576880945305 C 41.73043574120596 24.20837650894546 2.74605279921854 C 39.05201967930249 24.20904328747031 3.07346418516630 C 37.73819229631874 21.90575145795753 3.23529471046526 C 43.00169015706222 21.90728026528991 2.61839808616339 C 33.76481767230328 24.21072595819351 3.70186522401165 C 35.08530373772475 21.90461945531688 3.56313014339657 C 25.80709547441456 24.21266236055379 4.36379281622685 C 31.11050456634668 24.21119726155827 4.00259376778135 C 29.78925824331814 21.90250453052957 4.13244055936205 C 23.13849457630498 24.21203487510426 4.38049952207050 C 21.81176732752831 21.90179329808736 4.35679391505648 C 27.13261589306521 21.90273652086758 4.32370465754003 C 17.82798248574918 24.20943484061313 4.11455187707036 C 19.15067232710090 21.90044016725446 4.21808753371206 C 9.88115826472397 24.20833612549817 3.23801944042447 C 15.17107488786817 24.20884294626544 3.84562874868231 C 13.85036681553181 21.90194571961715 3.70792786793229 C 7.20137292238814 24.20970298897081 2.91418269820927 C 5.93078781917946 21.90822232399884 2.78229760834591 C 11.19573369957375 21.90363834730730 3.38980474289162 C 41.73319043088316 19.60645598534910 2.76917795228683 C 39.05459562734443 19.60288778936208 3.09317950696602 C 37.74521546346228 17.29904195073096 3.25089478702094 C 43.00891687983476 17.30955492424240 2.64108887245376 C 33.76765687053280 19.59652675390684 3.71837496559102 C 35.08891907670942 17.29539516859330 3.57650319472148 C 25.80866588406758 19.59399398421713 4.38164793698255 C 31.11181035576070 19.59454323878454 4.01943689295397 C 29.79291150154722 17.29014810779150 4.14718613388935 C 23.13779277170641 19.59327482626355 4.39692351921668 C 21.81209233018619 17.28836192165061 4.36998596652341 C 27.13323008429145 17.28955942786794 4.33975352704285 C 17.82773592562274 19.59201367218061 4.12022934378413 C 19.14844008055685 17.28767420118085 4.22518340239908 C 9.87916062767834 19.60022234200113 3.24347368512945 C 15.16923575160127 19.59327853012675 3.84743453128311 C 13.84774265490724 17.29162038396685 3.70658862658641 C 7.19905136171824 19.60566944921053 2.92486653508776 C 5.92434099204788 17.30830821711568 2.79344635186622 C 11.19002976535587 17.29558218722899 3.39081799892204 C 41.74323096908390 15.00620364016628 2.78392318666343 C 39.06573339344567 14.99906400542221 3.10386022768613 C 37.75881418210158 12.68736266032717 3.25039907595356 C 43.02290832324709 12.71173051430279 2.64731351503620 C 33.77174894584481 14.98462537155049 3.72826285171538 C 35.09792066616335 12.68097275363620 3.58121462399151 C 25.80702434890267 14.97758041964418 4.39636814004689 C 31.12036701297795 14.98050048303403 4.03135587561474 C 29.80423364255731 12.67151703086908 4.16337260568969 C 23.13997498775131 14.97672523353494 4.41041233327427 C 21.81266419532668 12.66944659590394 4.38603622497494 C 27.13412701634051 12.67104232410758 4.35718890939058 C 17.82074603466654 14.97747537354834 4.12224432095669 C 19.13923458020539 12.66845272468411 4.23458577063878 C 9.86988590098975 14.99505841153657 3.24051649429042 C 15.16686333273216 14.98079606265614 3.84333917540653 C 13.84122127052112 12.67635722418755 3.69662075213463 C 7.19069497578598 15.00347648757817 2.92759168267645 C 5.91229425445242 12.70816204619521 2.78882871159349 C 11.17877391782798 12.68307593566537 3.37658131819157 C 41.76065442914950 10.40615492053234 2.76577225951847 C 39.07922259867658 10.39847155866977 3.08335420101201 C 37.78157327632220 8.07391453335806 3.22488681328527 C 43.04549552419992 8.12540127436644 2.57024606169983 C 33.78798878162120 10.37834197299866 3.74055767633597 C 35.12971324841489 8.06692257315175 3.59124678503634 C 25.80831903239624 10.37049844172919 4.42064760964192 C 31.13606372823794 10.37400953397217 4.05262687287289 C 29.81297162655516 8.05603933993145 4.19781317990196 C 23.14082018287852 10.36974527059509 4.43482051022595 C 21.80169000580854 8.05345804207485 4.41966430955004 C 27.14802234450267 8.05507643943309 4.39214793941387 C 17.80765186723343 10.37011178675648 4.13224935120354 C 19.13395395975733 8.05269433382788 4.25849027510691 C 9.85902089417793 10.39323858199677 3.20630145133226 C 15.15307422229604 10.37306314023151 3.83959214140822 C 13.81232764908779 8.06074235614078 3.68834147080772 C 7.17555914446798 10.40115728090232 2.89778010977037 C 5.89241760295396 8.11843100254687 2.70003384847199 C 11.15860563623501 8.06788235938145 3.33388631255093 C 41.81628537545480 5.77212337126593 2.59789600334769 C 39.11142456930612 5.77180911170107 3.03486560309751 C 37.77171147597726 3.53203117945003 3.30742463635964 C 43.15935376633570 3.60429209549022 2.18193439444313 C 33.82531490715510 5.75811750735355 3.78229783171154 C 35.21005200286679 3.52204551322678 3.67724934159240 C 25.82769143504469 5.75177664661443 4.47109278652254 C 31.13877031304689 5.75563519335138 4.09416642059220 C 29.77343467830229 3.50814794384944 4.23377198464949 C 23.12379813654666 5.75077692858197 4.48374504339105 C 21.74705194239631 3.50355804664595 4.44811822194970 C 27.20463267727704 3.50476567990558 4.43147606726076 C 17.80816989218690 5.75160982348184 4.15671238501490 C 19.17626059833339 3.50409157869200 4.27361295204136 C 9.83009324633600 5.76411411101530 3.13988501600077 C 15.11958944510163 5.75253581573925 3.86303100602079 C 13.73613917729202 3.51497803956451 3.75577010959218 C 7.12123781994128 5.76361096954480 2.71439648700760 C 5.77169598702605 3.59706565806632 2.29677785663252 C 11.17249387981392 3.52425130927426 3.39661191244935 H 42.87089806400257 48.93373368224420 2.68900035367887 H 38.25031669901232 48.99523409899646 3.21081229940222 H 45.14838698341013 44.86190706910918 2.33000769465487 H 34.78143943533556 49.01117360059981 3.54542240427108 H 26.77350781334894 49.02601287719701 4.18598679004187 H 30.21396813711767 49.01459007614543 4.06786079042541 H 22.17221609234122 49.02412604613244 4.26669972160487 H 18.72715505457666 49.02132795322560 4.29976698648868 H 10.69750679633765 49.00334758709152 3.55109857652245 H 14.15334011205306 49.01564620628216 3.85770333517167 H 6.07443820027784 48.96291761852266 3.03731321227940 H 3.78839678671967 44.89409851774366 2.63231328290602 H 45.08791616692954 40.28334766868233 2.28990919727641 H 3.84581426309600 40.30662345937895 2.53898091712758 H 45.06785269521663 35.69341105306722 2.29998500343583 H 3.86511738082580 35.70780771612170 2.51659584695026 H 45.05829802072044 31.10048088072352 2.32415162425585 H 3.87390364354670 31.10974123793465 2.51802292654588 H 45.05535121014701 26.50202114675041 2.35200591332797 H 3.87663223043694 26.50792649931704 2.53096234619633 H 45.05720599523595 21.90532375813339 2.38260474235827 H 3.87515495782571 21.90854519693537 2.55046532325084 H 45.06499739085135 17.31259565231451 2.40865735142501 H 3.86802173870183 17.31261831957938 2.56597227410308 H 45.07940549619753 12.71686049334307 2.41842661566105 H 3.85580148645358 12.71645523968584 2.56430567361084 H 45.09464248644473 8.17314641811858 2.28632294873572 H 3.84247859412921 8.16711121680072 2.42315760548621 H 38.80250465804829 1.74223552939140 3.30011115059152 H 42.25997932373546 1.75662829205116 1.97407056970716 H 45.19826602102042 3.69553180501400 1.89687451294908 H 34.23599728456031 1.71862337311371 3.91988003955064 H 30.78103936935449 1.71185210268318 4.14562737061843 H 22.75517800699667 1.70762442818333 4.51633508817761 H 26.19981166430079 1.70704494933628 4.51919435529857 H 18.16943619409545 1.70627760903569 4.18094076019496 H 14.71264082825843 1.71143774810493 3.98301145057549 H 6.65990848258955 1.74718626979845 2.06999924910599 H 3.73221022880829 3.69421318435960 2.02099112012629 H 10.14111219356387 1.73423609193716 3.38237899416359 $end ______________________________________________________________________>8 N_atoms = 240 N_atom_types = 2 INPUT_DMOL keywords (for archive): ______________________________________________________________________>8 #Warning: no global confinement specs in BASFILE <-- # Task parameters <-- Calculate optimize <-- Opt_energy_convergence 1.0000e-004 <-- Opt_gradient_convergence 2.0000e-002 A <-- Opt_displacement_convergence 5.0000e-002 A <-- Opt_iterations 100 <-- Opt_max_displacement 0.3000 A <-- Symmetry off <-- Max_memory 15000 <-- <-- # Electronic parameters <-- Spin_polarization restricted <-- Charge 0 <-- Basis dnp <-- Pseudopotential none <-- Functional pwc <-- Harris off <-- Aux_density octupole <-- Integration_grid coarse <-- Occupation fermi <-- Cutoff_Global 3.0000 angstrom <-- Scf_density_convergence 1.0000e-004 <-- Scf_charge_mixing 0.2000 <-- Scf_iterations 50 <-- Scf_diis 6 pulay <-- <-- # Kpoint definition file (intervals/offset): <-- Kpoints file 6 6 1 0.0000 0.0000 0.0000 <-- SWNTONLY0115.kpoints <-- # Calculated properties <-- ______________________________________________________________________>8 Publications of specific relevance to this calculation: Density functional: local functional PWC: Perdew Wang: Phys. Rev. B 45, 13244 (1992) The Generation and Use of Delocalized Internal Coordinates in Geometry optimization; Baker Kessi Delley: J. Chem. Phys., 105, 192 (1996) Andzelm Fitzgerald King-Smith: Chem. Phys. Lett., 335, 321 (2001) Fast Calculation of Electrostatics in Crystals and Large Molecules; Delley: J. Phys. Chem. 100, 6107 (1996) Warning: Existing Hessian file deleted. Calculation is Spin_restricted Lattice: translation vector [a0] 1 49.132879250 0.000000000 0.000000000 translation vector [a0] 2 0.000000000 51.022605375 0.000000000 translation vector [a0] 3 0.000000000 0.000000000 47.243153125 Cell volume 118433.270 a0^3 Warning: at least C1 SYM file should be there for optgeom Hydrogen nbas= 1, z= 1, nrfn= 3, rcut= 5.67, e_ref= -0.040015 Ha rcore= 0.00 zval= 1.00 1.00 n=1 L=0 occ= 1.00 e= -0.209110Ha -5.6902eV n=1 L=0 occ= 0.00 e= -0.844172Ha -22.9711eV n=2 L=1 occ= 0.00 e= -1.999810Ha -54.4176eV Carbon nbas= 2, z= 6, nrfn= 7, rcut= 5.67, e_ref= -0.064616 Ha rcore= 0.00 zval= 6.00 6.00 n=1 L=0 occ= 2.00 e= -9.888412Ha -269.0775eV n=2 L=0 occ= 2.00 e= -0.463566Ha -12.6143eV n=2 L=1 occ= 2.00 e= -0.155279Ha -4.2254eV n=2 L=0 occ= 0.00 e= -1.474460Ha -40.1221eV n=2 L=1 occ= 0.00 e= -1.168964Ha -31.8092eV n=3 L=2 occ= 0.00 e= -2.721908Ha -74.0669eV n=3 L=2 occ= 0.00 e= -1.380328Ha -37.5607eV eliminated Kpoints mesh: 6 6 1 0 0 0 0 1 36 Parameters for generating k-points: 6 6 1 0.00 0.00 0.00 36 Total number of symmetry-unique k points: 18 Total number of symmetry-unique tetrahedra: 104 Symmetry orbitals C1 n norb representation 1 3000 a total number of valence orbitals: 3000 cell charge= 0.000000 active electron number 1240.0 (without charge= 1240.0 ) Integration in 3d (fixed mesh): ipa= 6 f3= F npri,iomax,iomin, thres, rmaxp, sp 0 4 1 0.00100 10.00 1.00 Integration points, checksum 0 45622 319280 1240.065002 electrostatics has max memory requirements 1137.2 MB ( recipr: 606.4 MB) real array elements, matrices vectors etc: 130.4 MB integer arrays : 8.7 MB min recommended for all-incl workspace : 726.8 MB Total memory allocated for arrays : 1137.2 MB disk space needed for TPSMX (r) 52.5 MB per k-point ( 18) for TPVEC 137.3 MB Total disk space needed for TPVEC 0.41 GB Total Energy Binding E Cnvgnce Time Iter Ef -7584.299199Ha -72.9900477Ha 1.42E-01 5.4m 1 Ef -7582.489007Ha -71.1798557Ha 1.07E-01 10.7m 2 Ef -7581.886164Ha -70.5770126Ha 6.28E-02 16.2m 3 Ef -7580.892539Ha -69.5833878Ha 3.30E-02 21.5m 4 Ef -7580.792458Ha -69.4833068Ha 2.53E-02 26.9m 5 Ef -7580.811235Ha -69.5020842Ha 2.26E-02 32.3m 6 Ef -7580.712291Ha -69.4031396Ha 1.60E-02 37.7m 7 Ef -7580.758196Ha -69.4490452Ha 1.76E-02 43.1m 8 Ef -7580.709364Ha -69.4002133Ha 1.40E-02 48.6m 9 Ef -7580.693229Ha -69.3840784Ha 1.03E-02 54.0m 10 Ef -7580.705258Ha -69.3961072Ha 1.26E-02 59.4m 11 Ef -7580.692409Ha -69.3832580Ha 1.28E-02 64.8m 12 Ef -7580.689853Ha -69.3807017Ha 1.05E-02 70.1m 13 Ef -7580.689908Ha -69.3807571Ha 1.07E-02 75.4m 14 Ef -7580.691455Ha -69.3823039Ha 1.26E-02 80.8m 15 Ef -7580.688722Ha -69.3795713Ha 8.13E-03 86.1m 16 Ef -7580.689059Ha -69.3799079Ha 9.30E-03 91.5m 17 Ef -7580.698166Ha -69.3890154Ha 1.18E-02 96.9m 18 Ef -7580.693009Ha -69.3838585Ha 1.21E-02 102.3m 19 Ef -7580.691236Ha -69.3820851Ha 1.02E-02 107.8m 20 Ef -7580.738011Ha -69.4288602Ha 1.55E-02 113.1m 21 Ef -7580.701062Ha -69.3919106Ha 1.17E-02 118.4m 22 Ef -7580.710647Ha -69.4014964Ha 1.30E-02 123.9m 23 Ef -7580.696715Ha -69.3875640Ha 1.18E-02 129.2m 24 Ef -7580.707880Ha -69.3987293Ha 1.38E-02 134.6m 25 Ef -7580.699816Ha -69.3906650Ha 1.25E-02 140.0m 26 Ef -7580.703097Ha -69.3939461Ha 1.41E-02 145.3m 27 Ef -7580.695606Ha -69.3864547Ha 1.12E-02 150.7m 28 Ef -7580.706614Ha -69.3974630Ha 1.31E-02 156.1m 29 Ef -7580.699595Ha -69.3904440Ha 1.21E-02 161.5m 30 Ef -7580.702208Ha -69.3930568Ha 1.16E-02 166.7m 31 Ef -7580.700993Ha -69.3918419Ha 1.29E-02 172.0m 32 Ef -7580.716879Ha -69.4077284Ha 1.48E-02 177.5m 33 Ef -7580.704219Ha -69.3950678Ha 1.29E-02 182.9m 34 Ef -7580.698549Ha -69.3893984Ha 1.26E-02 188.3m 35 Ef -7580.697278Ha -69.3881268Ha 1.22E-02 193.7m 36 Ef -7580.704327Ha -69.3951763Ha 1.33E-02 199.0m 37 Ef -7580.699182Ha -69.3900312Ha 1.14E-02 204.4m 38 Ef -7580.711405Ha -69.4022537Ha 1.45E-02 209.8m 39 Ef -7580.698976Ha -69.3898249Ha 1.20E-02 215.0m 40 Ef -7580.709700Ha -69.4005487Ha 1.34E-02 220.4m 41 Ef -7580.700705Ha -69.3915536Ha 1.26E-02 225.7m 42 Ef -7580.703467Ha -69.3943155Ha 1.29E-02 231.0m 43 Ef -7580.698303Ha -69.3891521Ha 1.25E-02 236.4m 44 Ef -7580.715354Ha -69.4062028Ha 1.47E-02 241.8m 45 Ef -7580.699893Ha -69.3907420Ha 1.24E-02 247.1m 46 Ef -7580.707898Ha -69.3987466Ha 1.33E-02 252.5m 47 Ef -7580.697956Ha -69.3888052Ha 1.19E-02 258.0m 48 Ef -7580.704395Ha -69.3952444Ha 1.31E-02 263.3m 49 Ef -7580.699559Ha -69.3904075Ha 1.27E-02 268.7m 50 Error: SCF iterations not converged in 50 iterations DELTE = 1.000000000000000E-008 Message: SCF not converging. Choose "Use Smearing" on DMol3 SCF panel or set "Occupation Thermal" in the input file. You may also need to change spin or use symmetry. Resubmit DMol3. Message: DMol3 job failed Error: DMol3 exiting 按照它的提示，可以使用use smearing，我試過當(dāng)smearing是0.005和0.002時都是收斂的，但是將smearing減小到0的時候，就不收斂了。 至于Occupation Thermal這個在輸入文件里面怎么添加？麻煩高手給個例子。 還有，在什么情況下應(yīng)該使用change spin呢？ 萬分緊急，盼高手和有經(jīng)驗的大大指點(diǎn)，畢業(yè)壓力好大呀。 |
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4樓2013-11-12 17:07:47
aaq2800
鐵桿木蟲 (知名作家)
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【答案】應(yīng)助回帖
★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
感謝參與，應(yīng)助指數(shù) +1
franch: 金幣+2, 謝謝回帖交流，， 2013-01-21 21:32:20
flymice: 金幣+5, ★有幫助, 好的，我試試看。我用的是6.0版本 2013-01-23 09:48:05
flymice: 金幣+5, ★有幫助, 非常感謝，解決方法其實(shí)是選擇spin unrestricted. 2013-02-14 19:24:27
感謝參與，應(yīng)助指數(shù) +1
franch: 金幣+2, 謝謝回帖交流，， 2013-01-21 21:32:20
flymice: 金幣+5, ★有幫助, 好的，我試試看。我用的是6.0版本 2013-01-23 09:48:05
flymice: 金幣+5, ★有幫助, 非常感謝，解決方法其實(shí)是選擇spin unrestricted. 2013-02-14 19:24:27
|
Opt_iterations 100 Scf_iterations 50 這兩個都太小了，都設(shè)置到1000。不知道你用的啥版本，有的版本收斂很不好 |
2樓2013-01-21 19:50:13
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fxh0402
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5樓2014-10-20 16:51:30
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