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flymice

金虫 (著名写手)

应助: 20 (小学生)
金币: 1166.7
散金: 1072
红花: 6
帖子: 2592
在线: 498.9小时
虫号: 1053017
注册: 2010-07-06
性别: GG
专业: 智能材料

[求助] 用Dmol3结构优化时不收敛

如题，我画了一个碳纳米管的模型，原来的直径是100埃左右。为了计算一个高分子在其表面的吸附能，我截取了范德华力范围内的原子，大概是10埃这样，然后为了使化学键饱和，进行了加氢处理。模型如下图1和2.

图1 CNT 模型
在模型中截取了大约长宽各25埃的片段并加氢处理。

图2 CNT 片段模型
为了进行结构优化计算，调用DMOL3模块并设置如下

设置1

设置1-2

设置2

设置2-1

设置2-2

设置2-3

设置2-4

设置3

设置4

下面是运算失败后返回的信息

   ===============================================================
   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
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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
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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
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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
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C          15.12637730165836 42.66922583809801 3.89926053482271
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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
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C          39.05507311767251 28.81365918224081 3.05274496903940
C          37.73853183663971 26.51190786502403 3.21539904265280
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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
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C          11.19483430710127 26.51164145710411 3.38576880945305
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C          39.05201967930249 24.20904328747031 3.07346418516630
C          37.73819229631874 21.90575145795753 3.23529471046526
C          43.00169015706222 21.90728026528991 2.61839808616339
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C          35.08530373772475 21.90461945531688 3.56313014339657
C          25.80709547441456 24.21266236055379 4.36379281622685
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C          17.82798248574918 24.20943484061313 4.11455187707036
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C          11.19002976535587 17.29558218722899 3.39081799892204
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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
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C          9.86988590098975 14.99505841153657 3.24051649429042
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C          5.91229425445242 12.70816204619521 2.78882871159349
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C          41.76065442914950 10.40615492053234 2.76577225951847
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C          35.12971324841489 8.06692257315175 3.59124678503634
C          25.80831903239624 10.37049844172919 4.42064760964192
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C          23.14082018287852 10.36974527059509 4.43482051022595
C          21.80169000580854 8.05345804207485 4.41966430955004
C          27.14802234450267 8.05507643943309 4.39214793941387
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C          9.85902089417793 10.39323858199677 3.20630145133226
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C          13.81232764908779 8.06074235614078 3.68834147080772
C          7.17555914446798 10.40115728090232 2.89778010977037
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C          37.77171147597726 3.53203117945003 3.30742463635964
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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，我试过当smearing是0.005和0.002时都是收敛的，但是将smearing减小到0的时候，就不收敛了。
至于Occupation Thermal这个在输入文件里面怎么添加？麻烦高手给个例子。
还有，在什么情况下应该使用change spin呢？

万分紧急，盼高手和有经验的大大指点，毕业压力好大呀。

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Believeinyourself,impossibleisnothing.

1楼 2013-01-21 18:27:03

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

aaq2800

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【答案】应助回帖

★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
感谢参与，应助指数 +1
franch: 金币+2, 谢谢回帖交流，， 2013-01-21 21:32:20
flymice: 金币+5, ★有帮助, 好的，我试试看。我用的是6.0版本 2013-01-23 09:48:05
flymice: 金币+5, ★有帮助, 非常感谢，解决方法其实是选择spin unrestricted. 2013-02-14 19:24:27

Opt_iterations             100

Scf_iterations             50
这两个都太小了，都设置到1000。不知道你用的啥版本，有的版本收敛很不好