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Dmol3跑TS Search时，一开始速度还行，跑到一半速度就会非常慢，像卡住一样，最后程序没跑成功，而且.outmol文件里的报错信息很少，不完整。以上情况出现过好多次，请问应该如何解决该问题呢？是软件的问题，还是参数的设置问题呢？
.outmol文件内容如下：
===============================================================
Materials Studio DMol^3 version 2020
compiled on Oct 17 2019 19:55:04
===============================================================
===============================================================
Density Functional Theory Electronic Structure Program
Copyright (c) 2019, Dassault Systemes, 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: Jun 11 23:31:16 2023
Job started on host DESKTOP-Q8T6AIR
This run uses 1 processors
Basis set is read from file:
D:\MS\Materials Studio 20.1 x64 Server\share\Resources\Quantum\DMol3\BASFILE_v3.5
INCOOR, atomic coordinates in au (for archive):
______________________________________________________________________>8
$cell vectors
27.19712736352024 0.00000000000000 0.00000000000000
-13.59856368176012 23.55340320676942 0.00000000000000
0.00000000000000 0.00000000000000 43.25979942596575
$coordinates
In 16.99815744030525 13.20522252164983 7.89348699972399
In 3.31014778189365 21.19781541113137 20.30983109759097
In 10.19889446456109 2.49700271673150 7.13797937989358
In -3.36358102544218 10.08135812527151 19.51325675801338
In 20.39778892912219 3.92555631006777 1.96415821729865
In 6.80821362246892 11.80860986497349 13.65252298347649
In 0.00000000000000 7.85111262013553 7.51573319075365
In 13.83268537841286 15.79518166467203 19.78288010524399
In 7.26191501744844 8.11822489956705 7.89348699972399
In -6.49588385306838 15.80821778875835 20.52063091327586
In 19.93513688741790 7.58400033881429 7.13797937989358
In 6.50080682874461 15.66266302344725 19.46153880593402
In 3.39963148881694 13.20522252164983 7.89348699972399
In -9.98342158870680 21.41762096836163 19.82632490886159
In 23.79742041604941 2.49700271673150 7.13797937989358
In 10.16572774790820 10.30590537174710 19.56433815568623
In 16.53550539860096 2.22989043541026 7.89348699972399
In 3.21260130555649 10.00591960036236 20.52074263249706
In 0.46265204170429 19.89489382788062 7.89348699972399
In 0.15134713898814 4.10624948072321 19.88954435375464
In 6.79926297574415 3.92555631006777 1.96415821729865
In -6.78644103389876 11.76117366051145 13.74493710812775
In 13.59852595148831 7.85111262013553 7.51573319075365
In -0.01265185917941 15.67275637029161 19.97428695037886
In 13.13587391167375 19.36066926712786 7.13797937989358
In 13.59726248248587 3.96012503342906 19.50785040324328
In 10.66154650626538 13.47233480297107 7.13797937989358
In -3.10856881105111 21.48209712371778 19.46935458932369
In 3.86228353052123 1.69566587465750 7.13797937989358
In 17.24831074433662 9.46730097221552 19.50347286310877
In -3.86228353052123 14.00655936372383 7.89348699972399
In 9.96858643610261 21.55026662384492 19.85633582495758
In 3.39963148881694 21.05633514178536 2.34191202815872
In 3.33586490108304 5.57915898815327 14.04908058189880
In -3.39963148881694 10.34811533497731 1.58640440643859
In 10.30436498106544 17.94430410892313 13.04357975753855
In -6.79926297574415 19.62778154844910 7.51573319075365
In 20.20596477032015 3.62161776777221 19.83765253726775
In 13.59852595148831 15.70222523838133 1.96415821729865
In 13.59780541721500 0.07463372880984 13.68404663705893
In -6.33661093403987 15.96933751970257 2.34191202815872
In 20.77087115777755 0.06895889134067 14.00223162431419
In 6.33661093403987 15.43511295706009 1.58640440643859
In -7.02164744017399 23.52754262966729 13.04644154385844
In -10.19889446456109 21.05633514178536 2.34191202815872
In 17.24306076037424 5.51757150428897 13.61080061713650
In 10.19889446456109 10.34811533497731 1.58640440643859
In -3.41497518430072 18.04573910429585 13.52890137009604
In 2.93697944711265 10.08100305554579 2.34191202815872
In 16.78609334296155 17.95105399170940 13.97844167668480
In 0.46265204170429 4.19266858949928 2.34191202815872
In 13.93066441738335 12.06314819582109 13.88894592515476
In 6.79926297574415 19.62778154844910 7.51573319075365
In 6.84670128563533 4.04968679510394 19.80591923597043
In 0.00000000000000 15.70222523838133 1.96415821729865
In 0.03535796792273 0.03823906824630 13.38115577316988
In 13.13587391167375 3.65844402874652 1.58640440643859
In -0.28803160584136 11.55908182789787 13.53252653859561
In -2.93697944711265 21.32344742121688 1.58640440643859
In -3.21334142749697 5.70478212172307 13.08403310923458
In 17.46080948200954 9.54677849290331 1.58640440643859
In 3.74544191945753 17.53059422537933 13.47201007759485
In 9.73624242285681 21.85767198385936 2.34191202815872
In 9.91605547715411 6.03072668247167 13.87968598085623
O 16.79775324330728 6.12770374048768 9.47989140805230
O 3.39105541776120 14.04094785075553 21.78952040568796
O 10.50639643493884 5.94220495294239 9.47989140805230
O -3.13393373710062 13.60383361550996 21.81726929928027
O 9.89139249229362 17.13965286654782 8.66074919226283
O 10.17618898340382 1.77765758255797 20.95247058557400
O 12.98980806374514 0.22777757911717 8.98800787511162
O -0.39996010081561 7.90290535777212 21.47520107589575
O 16.69065546803778 9.76002028543894 5.55157497345500
O 3.04932369010732 17.74767491772556 17.67274543223875
O 9.99849026756312 6.35185206278728 0.99403214889918
O -3.53277870724590 14.07931991404172 12.35580377006389
O 13.70562372675781 4.21879607329455 5.55157497345500
O 0.28721783065488 11.96876051587912 17.75239032826860
O 24.09863633341483 2.36809207846560 2.93428428569812
O 10.45266280642688 10.11533731223133 14.70374193274085
O 6.69216520047465 4.56661025395767 6.04345850639568
O -6.91270852645545 12.30778466362417 18.05977838054705
O -6.19054508800098 23.54970860169929 8.66074919226283
O 20.79315136410448 7.59180126035337 20.87708191712743
O -3.70084740429264 6.41731424689689 8.66074919226283
O 10.10044034096308 14.33485859930196 20.90146394809620
O 16.69694152293982 5.48302053978021 0.99403214889918
O 3.17270459417685 13.46423229144031 12.33018187553177
O -7.40798086537706 15.70585449330918 6.37071718735474
O 19.85238816528770 -0.33154920960320 18.05893013024512
O 3.60003568392519 1.49926055734825 2.93428428569812
O 17.08393387990757 9.38500874875413 14.91445893494311
O 19.89616881475879 3.51227994340530 6.04345850639568
O 6.33724542495409 11.49758648991655 17.95166968385329
O 13.09690583901464 19.68598522270302 2.93428428569812
O 13.50385467973324 4.17113055601892 14.85775998404060
O 7.30088309010755 12.18994529497603 8.98800787511162
O -6.44988006302305 19.99596330594364 21.46980415398086
O 20.50488670250197 11.13561498442366 8.98800787511162
O 6.86227454731298 19.29846801304731 21.54095519900975
O 14.20724384112121 15.47444765926417 6.04345850639568
O 0.58096663144359 23.38221263878336 17.93419689898088
O 3.70713345919469 22.11591023035038 6.37071718735474
O 3.57903742953464 6.46538202219978 18.19854585028077
O 14.10014606585171 11.71846525405965 0.99403214889918
O 0.37186392446436 19.62241213365091 12.34299101156379
O 3.70084740429264 9.28491099148444 6.37071718735474
O 17.53843562556167 17.32971217668160 18.11246849990586
O 13.49142817810854 11.48342916508679 9.47989140805230
O -0.21003323542801 19.46009959026507 21.77182341768095
O 10.39929866155907 9.57452149789365 5.55157497345500
O -3.32330907838233 17.33948775648253 17.74151542830601
O 3.19922729181897 13.97881635873349 3.92831643459730
O -10.24212263732879 22.02880857451654 15.54824145899203
O -3.09212951654947 13.79331757118819 3.92831643459730
O 10.64061155973616 21.47957351377594 15.55367935485497
O 9.89139249229362 1.43742762816648 3.10917421880784
O -3.60018854090002 9.29864199956178 15.15603226143737
O -0.60871788774317 8.07889019736297 3.43643290165662
O 13.18942938712715 16.03197553762218 15.37718774489429
O 3.09212951654947 17.61113290557447 0.00000000000000
O 3.18160671155974 2.12849352267910 11.36977195985399
O 9.99849026756312 22.05407730116862 6.54560712235418
O 10.11947437983330 6.35347445115527 18.34153001840120
O 0.10709777526950 12.06990869154035 0.00000000000000
O 13.84987792105046 19.82648304836247 11.34436668020013
O -3.09841557145151 18.07031731684693 8.48585925915311
O 23.91398392256044 2.00652248645553 20.88418791373988
O -6.90636075101366 12.41772287409320 0.49188353294068
O 6.74494526172338 20.11413539704057 11.80322055967782
O 21.00650681686536 7.84748336331796 3.10917421880784
O 7.37233101732942 15.79752075658628 15.07790278276306
O 9.89767854719567 14.26842686703242 3.10917421880784
O -3.71924929513722 22.06827578792494 15.12487428790155
O -10.50011038192652 21.18524577816154 6.54560712235418
O 19.78907103948929 0.00362925492785 0.81914221578946
O 6.26695700029120 7.85104486211654 12.13586656426078
O 3.60003568392519 17.20148579572959 8.48585925915311
O 3.45246409820825 1.80964912852866 20.96155260642012
O 6.29764286327048 11.36339256354083 0.49188353294068
O -7.14053797128371 19.34485053321718 11.81594363159664
O -0.50162011436340 11.83487260256749 8.48585925915311
O 13.55434404989792 19.83113915146993 20.94868075361667
O -6.29764286327048 20.04105791322184 3.43643290165662
O 20.81049163981971 4.16539154077499 15.45721772131074
O 6.90636075101366 18.98672760455919 3.43643290165662
O 6.85332837395964 3.42022838027716 15.39591389351020
O 0.60871788774317 23.32556027939970 0.49188353294068
O 0.46638956422521 7.68082105998752 11.82519209483616
O 3.70713345919469 6.41368499196905 0.81914221578946
O 17.30418201472360 14.21313771954160 12.14825592490536
O 0.50162011436340 3.86735263581385 6.54560712235418
O 13.98876191409309 11.79711929189974 18.36684765991575
O 17.29937335767067 17.13602360973025 0.81914221578946
O 17.32572308091098 1.43416595460579 12.06320942544037
O -0.10709777526950 19.33454178522232 3.92831643459730
O -0.28524232305798 3.68141876143493 15.59112228244117
O -3.19922729181897 17.42563411802918 0.00000000000000
O 23.83598487713945 1.71232953342318 11.37890470056962
O 17.37467818788050 1.36836195230990 22.39823885130337
C 14.23408468860652 -0.76732535623150 26.80769406580790
H 13.07848601036687 0.91200885250468 26.40742579543334
H 15.84935704222058 -0.63815350764595 28.09915148443036
H 13.74030333665444 -2.55912958191474 25.92227621106694
H 17.51001479861017 1.24088267720613 24.25998292930768
$end
______________________________________________________________________>8
N_atoms = 165 N_atom_types = 4
INPUT_DMOL keywords (for archive):
______________________________________________________________________>8
#Warning: no global confinement specs in BASFILE
<--
# Task parameters <--
Calculate lstqst <--
Opt_ts_cg_steps 20 <--
Opt_ts_qst_cycles 5 <--
Opt_ts_gradtol 2.0000e-03 A <--
<--
# Cartesian constraints <--
Opt_fixed <--
1 XYZ
3 XYZ
5 XYZ
7 XYZ
9 XYZ
11 XYZ
13 XYZ
15 XYZ
17 XYZ
19 XYZ
21 XYZ
23 XYZ
25 XYZ
27 XYZ
29 XYZ
31 XYZ
33 XYZ
35 XYZ
37 XYZ
39 XYZ
41 XYZ
43 XYZ
45 XYZ
47 XYZ
49 XYZ
51 XYZ
53 XYZ
55 XYZ
57 XYZ
59 XYZ
61 XYZ
63 XYZ
65 XYZ
67 XYZ
69 XYZ
71 XYZ
73 XYZ
75 XYZ
77 XYZ
79 XYZ
81 XYZ
83 XYZ
85 XYZ
87 XYZ
89 XYZ
91 XYZ
93 XYZ
95 XYZ
97 XYZ
99 XYZ
101 XYZ
103 XYZ
105 XYZ
107 XYZ
109 XYZ
111 XYZ
113 XYZ
115 XYZ
117 XYZ
119 XYZ
121 XYZ
123 XYZ
125 XYZ
127 XYZ
129 XYZ
131 XYZ
133 XYZ
135 XYZ
136 XYZ
138 XYZ
140 XYZ
142 XYZ
144 XYZ
146 XYZ
148 XYZ
150 XYZ
152 XYZ
154 XYZ
156 XYZ
158 XYZ
Symmetry off <--
Max_memory 3000 <--
File_usage smart <--
Scf_density_convergence 1.000000e-06 <--
Scf_charge_mixing 2.000000e-01 <--
Scf_spin_mixing 5.000000e-01 <--
Scf_diis 6 pulay <--
Scf_iterations 300 <--
<--
# Electronic parameters <--
Spin_polarization unrestricted <--
Charge 0 <--
Basis dnp <--
Pseudopotential none <--
Functional gga(p91) <--
Aux_density hexadecapole <--
Integration_grid fine <--
Occupation thermal 0.0500 <--
Cutoff_Global 5.0000 angstrom <--
Kpoints off <--
<--
# Calculated properties <--
Frequency_analysis on <--
______________________________________________________________________>8
Publications of specific relevance to this calculation:
Density functional:
P91 exchange: Perdew, Physica B 172, 1 (1991)
Spin unrestricted calculation
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)
Fractional occupations and density functional energies and forces; Weinert Davenport: Phys. Rev. B 45, 13709 (1992)
Fractional occupations, iterative stability:
Delley in; Modern Density Functional Theory vol 2 pg 221 ff (1995),
Elsevier, Seminario Politzer eds.
Fast Calculation of Electrostatics in Crystals and Large Molecules;
Delley: J. Phys. Chem. 100, 6107 (1996)
Warning: SYMDEC file generation reset to off
Warning: Hessian file is not present for requested vibrational restart.
Calculation is Spin_unrestricted
Lattice:
translation vector [a0] 1 27.197127364 0.000000000 0.000000000
translation vector [a0] 2 -13.598563682 23.553403207 0.000000000
translation vector [a0] 3 0.000000000 0.000000000 43.259799426
Cell volume 27711.575 a0^3
Warning: at least C1 SYM file should be there for optgeom
Hydrogen nbas= 1, z= 1, nrfn= 3, rcut= 9.45, e_ref= -0.041415 Ha
rcore= 0.00 zval= 1.00 1.00
n=1 L=0 occ= 1.00 e= -0.239728Ha -6.5233eV
n=1 L=0 occ= 0.00 e= -0.844999Ha -22.9936eV
n=2 L=1 occ= 0.00 e= -2.000000Ha -54.4228eV
Carbon nbas= 2, z= 6, nrfn= 7, rcut= 9.45, e_ref= -0.046556 Ha
rcore= 0.00 zval= 6.00 6.00
n=1 L=0 occ= 2.00 e= -10.051289Ha -273.5096eV
n=2 L=0 occ= 2.00 e= -0.504746Ha -13.7348eV
n=2 L=1 occ= 2.00 e= -0.194485Ha -5.2922eV
n=2 L=0 occ= 0.00 e= -1.485569Ha -40.4244eV
n=2 L=1 occ= 0.00 e= -1.170076Ha -31.8394eV
n=3 L=2 occ= 0.00 e= -2.722222Ha -74.0755eV
n=3 L=2 occ= 0.00 e= -1.388876Ha -37.7932eV eliminated
Oxygen nbas= 3, z= 8, nrfn= 7, rcut= 9.45, e_ref= -0.056044 Ha
rcore= 0.00 zval= 8.00 8.00
n=1 L=0 occ= 2.00 e= -18.913030Ha -514.6499eV
n=2 L=0 occ= 2.00 e= -0.880243Ha -23.9526eV
n=2 L=1 occ= 4.00 e= -0.334811Ha -9.1107eV
n=2 L=0 occ= 0.00 e= -2.144815Ha -58.3634eV
n=2 L=1 occ= 0.00 e= -1.593916Ha -43.3727eV
n=3 L=2 occ= 0.00 e= -2.722222Ha -74.0755eV
n=3 L=2 occ= 0.00 e= -1.388876Ha -37.7932eV eliminated
Indium nbas= 4, z= 49, nrfn= 14, rcut= 9.45, e_ref= -0.012412 Ha
rcore= 0.00 zval= 49.00 49.00
n=1 L=0 occ= 2.00 e= -984.880889Ha -26799.9840eV
n=2 L=0 occ= 2.00 e= -144.212412Ha -3924.2211eV
n=2 L=1 occ= 6.00 e= -134.689999Ha -3665.1029eV
n=3 L=0 occ= 2.00 e= -27.247810Ha -741.4509eV
n=3 L=1 occ= 6.00 e= -23.348731Ha -635.3516eV
n=3 L=2 occ=10.00 e= -16.120683Ha -438.6663eV
n=4 L=0 occ= 2.00 e= -4.056810Ha -110.3915eV
n=4 L=1 occ= 6.00 e= -2.784321Ha -75.7653eV
n=4 L=2 occ=10.00 e= -0.712495Ha -19.3880eV
n=5 L=0 occ= 2.00 e= -0.271271Ha -7.3817eV
n=5 L=1 occ= 1.00 e= -0.080502Ha -2.1906eV
n=5 L=0 occ= 0.00 e= -0.834787Ha -22.7157eV
n=5 L=1 occ= 0.00 e= -0.591968Ha -16.1083eV
n=5 L=2 occ= 0.00 e= -0.289777Ha -7.8852eV
Symmetry orbitals C1
n norb representation
1 3682 a
total number of valence orbitals: 3682
cell charge= 0.000000 active electron number 3914.0
(without charge= 3914.0 )
electron temperature= 0.050_Ha 1.36_eV 15789._K
extra disk use on option Direct_scf off 121467 Mbytes
real array elements, matrices vectors etc: 613.2 MB
integer arrays : 18.6 MB
min recommended for all-incl workspace : 638.9 MB
Total memory allocated for arrays : 1415.8 MB
Memory for temporary file storage on disk : 1184.8 MB
Total memory allocated : 2600.5 MB
Max memory requested : 3000.0 MB
Default spin density on atom In( 1), L= 1 was used on start: M_s= 1.0
1 1.000 start spin density on In( 1), L= 1 M_s= 1.0
Total Energy Binding E Cnvgnce Time Iter
Ef -374830.816594Ha -37.0943998Ha 2.18E-01 503.6m 1
Ef -374825.690306Ha -31.9681112Ha 7.96E-02 928.2m 2
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发表于 Post on 2023-6-12 20:03:27
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