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zc311213

木虫 (小有名气)

应助: 2 (幼儿园)
金币: 2338.9
散金: 123
红花: 4
帖子: 210
在线: 286小时
虫号: 1822090
注册: 2012-05-17
性别: GG
专业: 结构化学

[交流] 计算含la系的Dy对应富勒烯体系，总是不收敛，大家帮我分析分析

情况：计算的是DySc2@C80,已经尝试将近一月，但总不收敛，加赝势用ms和gaussian都算过，下面贴的是gaussian计算的输入和输出相关

问题：交流下解决此体系不收敛问题方案，注：即使是解决思路也行，最好具体点，谢谢了

输入文件如下：

%nprocshared=12
%mem=2000MW
%rwf=1,2000mb,2,2000mb,3,2000mb,4,2000mb,5,2000mb,6,2000mb,7,2000mb,8,2000mb,9,-1
# opt=maxcycle=200 b3lyp/genecp int(NoXCTest) guess=indo geom=connectivity

Title Card Required

0 2
C                0.19731700 -0.84518300 -4.05654300
C                -1.13574200 -0.24245700 -4.02219600
C                1.38615800 -0.04503100 -3.84624000
C                1.21754800 1.38408200 -3.69612200
C                -0.11731400 1.98955000 -3.66346100
C                -1.31053000 1.17577800 -3.78388700
C                0.09254300 -2.20664900 -3.53160900
C                -2.06913300 -1.23052900 -3.47800400
C                2.50645000 -0.66846800 -3.16944900
C                2.09663300 2.15743900 -2.81716500
C                -0.06781800 3.13869300 -2.75545400
C                -1.31106100 -2.44658200 -3.17097200
C                -2.48875600 1.59167900 -3.04558500
C                1.29946100 3.24205300 -2.23299200
C                1.17869700 -2.79642600 -2.77259000
C                2.40185300 -2.02596500 -2.63552900
C                3.41116400 0.09945400 -2.30230900
C                -3.19780500 -0.82237500 -2.66235400
C                3.17838800 1.52211800 -2.07778700
C                -3.41980200 0.60454200 -2.48841100
C                -2.45425800 2.75399900 -2.14469500
C                -1.22574600 3.52667900 -1.96049300
C                -1.67417000 -3.30767700 -2.05380000
C                3.23328500 -2.10416400 -1.42958100
C                3.89081600 -0.79160200 -1.22354900
C                0.82849000 -3.70264800 -1.69853600
C                1.54645400 3.70660700 -0.88483900
C                -3.94899400 1.14394900 -1.23049900
C                -3.60109300 -1.71008100 -1.58303200
C                -3.37380400 2.48912800 -1.01883300
C                3.48928300 2.05092600 -0.75590600
C                -0.57582800 -3.95467300 -1.33613600
C                -0.97504500 4.09600900 -0.63644800
C                -2.88216200 -2.96816900 -1.29246000
C                2.66608300 3.11849600 -0.16714200
C                0.40236300 4.15666600 -0.10801000
C                1.63898700 -3.77029800 -0.48047200
C                2.82458900 -2.94035300 -0.31360700
C                4.15893100 -0.27680000 0.13074100
C                3.96946700 1.17255000 0.33449900
C                -4.11691800 -1.16557000 -0.32069300
C                -4.26935100 0.26879100 -0.11832600
C                -3.09496700 2.99504200 0.33182600
C                -1.89649800 3.84546300 0.50165600
C                -0.63403300 -4.17199300 0.11933700
C                -2.95224900 -3.19923200 0.17926200
C                2.60415400 2.89972700 1.27663200
C                0.73904000 -4.04628200 0.64239600
C                0.34379800 3.93229600 1.33810800
C                -3.69743000 -2.05722100 0.76594800
C                3.12738600 -2.46268600 1.02433800
C                3.38995800 1.70069000 1.59274200
C                3.77078900 -1.14984800 1.24926600
C                -1.79614200 -3.75956300 0.90734700
C                -1.05924400 3.71382000 1.71343500
C                -4.03844100 0.78003900 1.21780400
C                -3.44871100 2.11063000 1.44267500
C                1.42566000 3.26423000 2.03927500
C                0.99344500 -3.49282500 1.95598600
C                2.21152200 -2.72623900 2.13695600
C                3.20963000 -0.60518800 2.50403400
C                -3.38543600 -1.52101400 2.08459200
C                2.98002600 0.82108700 2.67446100
C                -3.59680600 -0.10056200 2.29932900
C                -2.62819100 2.03284700 2.65877300
C                -1.40617600 2.80373300 2.79308900
C                -1.52685500 -3.24702800 2.24674000
C                2.26072700 -1.58508400 3.04809900
C                1.07832700 2.43420500 3.16971700
C                -0.15690800 -3.12986800 2.76146400
C                -2.32380000 -2.16348600 2.83898000
C                -2.72576900 0.66924000 3.18565900
C                1.83998800 1.22565700 3.47718300
C                -0.31889100 2.20272800 3.54118400
C                1.08489500 -1.17308100 3.78993500
C                -0.10809500 -1.98451100 3.66911500
C                -1.44294600 -1.38473200 3.71346500
C                -1.61172300 0.04494600 3.86643400
C                0.91012200 0.24168300 4.03137300
C                -0.42316600 0.84430000 4.07303600
N                -0.51982447 0.03293313 1.37632584
Sc             -1.18406411 1.71528091 -0.24896163
Sc             -1.24751649 -1.68493495 -0.26030860
Dy                1.82706606 -0.01930809 -0.20426762

1 2 1.0 3 1.0 7 1.0
2 6 1.0 8 1.0
3 4 1.5 9 1.0
4 5 1.0 10 1.0
5 6 1.0 11 1.0
6 13 1.0
7 12 1.0 15 1.0
8 12 1.0 18 1.0
9 16 1.0 17 1.0
10 14 1.0 19 1.0
11 14 1.0 22 1.0
12 23 1.0
13 20 1.0 21 1.0
14 27 1.5
15 16 1.0 26 1.0
16 24 1.0
17 19 1.0 25 1.0
18 20 1.0 29 1.0
19 31 1.0
20 28 1.0
21 22 1.0 30 1.0
22 33 1.0
23 32 1.0 34 1.0
24 25 1.0 38 1.0
25 39 1.0
26 32 1.0 37 1.0
27 35 1.0 36 1.0
28 30 1.0 42 1.0
29 34 1.0 41 1.0
30 43 1.0
31 35 1.0 40 1.0
32 45 1.0
33 36 1.0 44 1.0
34 46 1.0
35 47 1.0
36 49 1.0
37 38 1.0 48 1.0
38 51 1.0
39 40 1.0 53 1.0
40 52 1.0
41 42 1.0 50 1.0
42 56 1.0
43 44 1.0 57 1.0
44 55 1.0
45 48 1.0 54 1.0
46 50 1.0 54 1.0
47 52 1.0 58 1.0
48 59 1.0
49 55 1.0 58 1.0
50 62 1.0
51 53 1.0 60 1.0
52 63 1.0
53 61 1.0
54 67 1.0
55 66 1.0
56 57 1.0 64 1.0
57 65 1.0
58 69 1.5
59 60 1.0 70 1.0
60 68 1.0
61 63 1.0 68 1.0
62 64 1.0 71 1.0
63 73 1.0
64 72 1.0
65 66 1.0 72 1.0
66 74 1.0
67 70 1.0 71 1.0
68 75 1.0
69 73 1.0 74 1.0
70 76 1.0
71 77 1.0
72 78 1.5
73 79 1.0
74 80 1.0
75 76 1.0 79 1.5
76 77 1.0
77 78 1.0
78 80 1.5
79 80 1.0
80
81 82 1.0 83 1.0 84 1.0
82 84 1.0
83 84 1.0
84

Dy    0
S 6 1.00
21841438.1922420          0.0009760
8610654.2403350          -0.0000320
3394619.2459490          0.0019940
1338276.9187260          0.0020150
527595.2857840             0.0053940
207996.4032010             0.0093770
S 1 1.00
  81999.4130160             1.0000000
S 1 1.00
  32327.0192730             1.0000000
S 1 1.00
  12744.4348280             1.0000000
S 1 1.00
5024.2992620             1.0000000
S 1 1.00
1980.7534360             1.0000000
S 1 1.00
780.8818640             1.0000000
S 1 1.00
307.8507780             1.0000000
S 1 1.00
121.3654790             1.0000000
S 1 1.00
   47.8464910             1.0000000
S 1 1.00
   18.8627500             1.0000000
S 1 1.00
   7.4363520             1.0000000
S 1 1.00
   2.9316680             1.0000000
S 1 1.00
   1.1557660             1.0000000
S 1 1.00
   0.4556430             1.0000000
S 1 1.00
   0.1796300             1.0000000
S 1 1.00
   0.0708170             1.0000000
S 1 1.00
   0.0278140             1.0000000
P 5 1.00
  35772.9954310             0.0021270
  14694.4030130             0.0018130
6035.9910400             0.0100910
2479.3921750             0.0277090
1018.4550500             0.0935520
P 1 1.00
418.3487790             1.0000000
P 1 1.00
171.8443050             1.0000000
P 1 1.00
   70.5881480             1.0000000
P 1 1.00
   28.9953550             1.0000000
P 1 1.00
   11.9103650             1.0000000
P 1 1.00
   4.8923970             1.0000000
P 1 1.00
   2.0096400             1.0000000
P 1 1.00
   0.8254960             1.0000000
P 1 1.00
   0.3390870             1.0000000
P 1 1.00
   0.1392860             1.0000000
P 1 1.00
   0.0395080             1.0000000
D 4 1.00
1487.0265820             0.0029570
643.7378760             0.0097430
278.6758880             0.0490390
120.6395540             0.1724900
D 1 1.00
   52.2251930             1.0000000
D 1 1.00
   22.6084290             1.0000000
D 1 1.00
   9.7872510             1.0000000
D 1 1.00
   4.2369280             1.0000000
D 1 1.00
   1.8341780             1.0000000
D 1 1.00
   0.7940200             1.0000000
D 1 1.00
   0.3437340             1.0000000
D 1 1.00
   0.1124520             1.0000000
F 4 1.00
   59.9032870             0.0377380
   20.7195140             0.1791130
   7.1665230             0.4235130
   2.4787770             0.4462420
F 1 1.00
   0.8573660             1.0000000
F 1 1.00
   0.2866140             1.0000000
****
C N Sc  0
3-21g
****
Dy    0
S 6 1.00
21841438.1922420          0.0009760
8610654.2403350          -0.0000320
3394619.2459490          0.0019940
1338276.9187260          0.0020150
527595.2857840             0.0053940
207996.4032010             0.0093770
S 1 1.00
  81999.4130160             1.0000000
S 1 1.00
  32327.0192730             1.0000000
S 1 1.00
  12744.4348280             1.0000000
S 1 1.00
5024.2992620             1.0000000
S 1 1.00
1980.7534360             1.0000000
S 1 1.00
780.8818640             1.0000000
S 1 1.00
307.8507780             1.0000000
S 1 1.00
121.3654790             1.0000000
S 1 1.00
   47.8464910             1.0000000
S 1 1.00
   18.8627500             1.0000000
S 1 1.00
   7.4363520             1.0000000
S 1 1.00
   2.9316680             1.0000000
S 1 1.00
   1.1557660             1.0000000
S 1 1.00
   0.4556430             1.0000000
S 1 1.00
   0.1796300             1.0000000
S 1 1.00
   0.0708170             1.0000000
S 1 1.00
   0.0278140             1.0000000
P 5 1.00
  35772.9954310             0.0021270
  14694.4030130             0.0018130
6035.9910400             0.0100910
2479.3921750             0.0277090
1018.4550500             0.0935520
P 1 1.00
418.3487790             1.0000000
P 1 1.00
171.8443050             1.0000000
P 1 1.00
   70.5881480             1.0000000
P 1 1.00
   28.9953550             1.0000000
P 1 1.00
   11.9103650             1.0000000
P 1 1.00
   4.8923970             1.0000000
P 1 1.00
   2.0096400             1.0000000
P 1 1.00
   0.8254960             1.0000000
P 1 1.00
   0.3390870             1.0000000
P 1 1.00
   0.1392860             1.0000000
P 1 1.00
   0.0395080             1.0000000
D 4 1.00
1487.0265820             0.0029570
643.7378760             0.0097430
278.6758880             0.0490390
120.6395540             0.1724900
D 1 1.00
   52.2251930             1.0000000
D 1 1.00
   22.6084290             1.0000000
D 1 1.00
   9.7872510             1.0000000
D 1 1.00
   4.2369280             1.0000000
D 1 1.00
   1.8341780             1.0000000
D 1 1.00
   0.7940200             1.0000000
D 1 1.00
   0.3437340             1.0000000
D 1 1.00
   0.1124520             1.0000000
F 4 1.00
   59.9032870             0.0377380
   20.7195140             0.1791130
   7.1665230             0.4235130
   2.4787770             0.4462420
F 1 1.00
   0.8573660             1.0000000
F 1 1.00
   0.2866140             1.0000000
****

输出的不收敛如下：

。。。。。。
Spurious integrated density or basis function:
NE=  595 NElCor= 0 El error=1.43D-03 rel=2.40D-06 Tolerance=1.00D-03
Shell 259    absolute error=7.62D-02             Tolerance=1.20D-02
Shell 259    signed error=7.62D-02             Tolerance=1.00D-01
Spurious integrated density or basis function:
NE=  595 NElCor= 0 El error=1.43D-03 rel=2.40D-06 Tolerance=1.00D-03
Shell 259    absolute error=7.62D-02             Tolerance=1.20D-02
Shell 259    signed error=7.62D-02             Tolerance=1.00D-01
Spurious integrated density or basis function:
NE=  595 NElCor= 0 El error=1.43D-03 rel=2.40D-06 Tolerance=1.00D-03
Shell 259    absolute error=7.62D-02             Tolerance=1.20D-02
Shell 259    signed error=7.62D-02             Tolerance=1.00D-01
>>>>>>>>>> Convergence criterion not met.
SCF Done:  E(UB3LYP) =  -16242.0568259    A.U. after  129 cycles
         NFock=128  Conv=0.74D-05    -V/T= 2.0029
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 2.8652 S= 1.2650
<L.S>= 0.000000000000E+00
Annihilation of the first spin contaminant:
S**2 before annihilation    2.8652, after    4.6489
Convergence failure -- run terminated.
Error termination via Lnk1e in /home-gg/Soft/Gaussian.D01.Linda/g09/l502.exe at Mon Mar 21 00:28:41 2016.
Job cpu time:    2 days  2 hours 45 minutes  2.3 seconds.
File lengths (MBytes):  RWF= 942 Int=    0 D2E=    0 Chk=    23 Scr=    1

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yes

1楼 2016-04-07 21:16:16

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deitydeng

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小木虫: 金币+0.5, 给个红包，谢谢回帖

哥们，我开始用手机上的没看你的坐标。你这明显是DySc2N@C80 和三金属完全不一样,还有你的初始结构完全不对，应该是4个原子都在一个平面。我给你个最低能量构型，已经优化好的。别客气，雷锋都这样

6       0.826954587    2.555466482    3.110890065
6       0.442863883    1.424487856    3.908838584
6    -0.983990648    1.108642818    4.017088624
6       1.368907757    0.315491464    3.890897578
6       2.081655648    2.615762773    2.386524958
6       3.726837147    1.261813820    1.159410762
6       2.966689873    1.504722756    2.369073282
6       2.613572503    0.368221547    3.151674752
6       0.914008591    -1.065003014    3.875785844
6    -0.488503643    -1.403179106    3.886458884
6    -1.445422256    -0.303085277    4.003767227
6    -0.856318132    -2.547994842    3.101230777
6       1.881282383    -1.841022748    3.131516274
6       2.231395230    -3.241069098    1.160837882
6       1.489721975    -2.973198595    2.353594365
6       0.111858423    -3.338415356    2.377730328
6       4.176163929    -0.051975269    0.731551566
6       3.662315106    -1.195335645    1.472561250
6       2.932313684    -0.959452547    2.694395855
6       3.285682225    -2.356033520    0.723841014
6    -2.103905109    -2.621526481    2.365805005
6    -2.979324894    -1.505069746    2.330575473
6    -2.613135777    -0.359137469    3.138485224
6    -3.725303773    -1.273569963    1.129739692
6    -1.904303329    -3.450023072    1.209381582
6    -1.893937190    -3.428462210    -1.242527830
6    -2.581628296    -3.164589767    -0.019347228
6    -3.531613221    -2.096944861    -0.034034862
6       1.588113917    -3.773775170    -0.005939630
6       0.185310035    -4.067757711    -0.010731747
6    -0.532006931    -3.882299494    1.211516980
6    -0.529546798    -3.879172754    -1.238381036
6    -4.043453615    0.056544674    0.685086423
6    -3.610887238    1.199484133    1.421354001
6    -2.902566372    0.962633531    2.655536791
6    -3.283259004    2.374178497    0.695990579
6    -4.064254429    0.060939786    -0.760237573
6    -3.041909815    0.999275506    -2.811414646
6    -3.672019012    1.221482209    -1.515144365
6    -3.286106818    2.375676654    -0.749363306
6    -2.101833625    -2.601423942    -2.415188160
6    -3.064673679    -1.528079042    -2.465662848
6    -3.753510928    -1.284905527    -1.217907494
6    -2.746566042    -0.363944209    -3.306438565
6    -2.240067502    3.259040458    1.150452477
6    -1.503555339    2.993499353    2.344524962
6    -1.890591924    1.853311286    3.151229036
6    -0.128126055    3.361923642    2.377224491
6    -1.590054651    3.807712458    -0.011510611
6       0.527420866    3.904452029    -1.228918268
6    -0.188842118    4.090473642    -0.007194993
6       0.525453656    3.907991444    1.222872978
6    -1.917984113    1.852967606    -3.161465574
6    -1.497831092    2.993337682    -2.370801913
6    -2.231458403    3.264742506    -1.178788390
6    -0.118354345    3.356654874    -2.395055219
6       1.893378357    3.453218758    -1.223123605
6       2.564309174    3.169492466    0.000125711
6       1.886865792    3.444169428    1.225329486
6       3.502326362    2.073004851    -0.002447029
6       2.100544838    2.630374271    -2.388776757
6       2.635716285    0.374031950    -3.146569215
6       2.987063590    1.514365405    -2.365163775
6       3.776465563    1.274834685    -1.170457515
6    -0.938838044    1.061300889    -3.856443308
6       1.401634572    0.313264649    -3.875727798
6       0.468101879    1.394236817    -3.818819351
6       0.851489937    2.567486188    -3.111965390
6    -0.835449984    -2.549154440    -3.123022334
6       0.945732918    -1.054308879    -3.868325089
6    -0.450942111    -1.378770987    -3.842786399
6    -1.422137795    -0.300494387    -3.927874058
6       2.239248848    -3.232326097    -1.167449224
6       1.902236289    -1.837894978    -3.132432597
6       1.502297217    -2.968927839    -2.363542545
6       0.122678721    -3.345732795    -2.403263731
6       4.240545109    -0.049173090    -0.747656949
6       2.960862160    -0.960603298    -2.678807303
6       3.738064100    -1.210634809    -1.492388288
6       3.307665299    -2.359028918    -0.729667723
7       0.189541453    0.015137363    0.207318238
21    2.097632469    -0.180729105    -0.186272576
21    -0.373716161    0.173840114    2.078985310
66    -1.336802063    -0.073029664    -1.340156781