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dcckin

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注册: 2013-09-29

[求助] orca求助

我计算PrSrAlO4的结构，发现一只不收敛，大神帮忙看看呢，另外增加迭代次数怎么设置。
!UKS BP SV(P) SV/J OPT

%basis newgto Pr
  0 6
1    961538.755282000056       0.006478572811
2    427350.557902999979       -0.003087733061
3    189933.581290000002       0.012936227713
4    84414.925017999994       0.005951443460
5    37517.744451999999       0.027640099371
6    16674.553090000001       0.040309057385
  0 1
7    7410.912484000000       1.000000000000
  0 1
8    3293.738882000000       1.000000000000
  0 1
9    1463.883948000000       1.000000000000
  0 1
10       650.615088000000       1.000000000000
  0 1
11       289.162261000000       1.000000000000
  0 1
12       128.516561000000       1.000000000000
  0 1
13       57.118471000000       1.000000000000
  0 1
14       25.385987000000       1.000000000000
  0 1
15       11.282661000000       1.000000000000
  0 1
16       5.014516000000       1.000000000000
  0 1
17       2.228674000000       1.000000000000
  0 1
18       0.990522000000       1.000000000000
  0 1
19       0.440232000000       1.000000000000
  0 1
20       0.195659000000       1.000000000000
  0 1
21       0.086959000000       1.000000000000
  0 1
22       0.038649000000       1.000000000000
  0 1
23       0.017177000000       1.000000000000
  1 5
1    12926.877106000000       0.003978702409
2    5170.750842000000       0.005409657504
3    2068.300337000000       0.027007359808
4       827.320135000000       0.086094511882
5       330.928054000000       0.260534549042
  1 1
6       132.371222000000       1.000000000000
  1 1
7       52.948489000000       1.000000000000
  1 1
8       21.179395000000       1.000000000000
  1 1
9       8.471758000000       1.000000000000
  1 1
10       3.388703000000       1.000000000000
  1 1
11       1.355481000000       1.000000000000
  1 1
12       0.542193000000       1.000000000000
  1 1
13       0.216877000000       1.000000000000
  1 1
14       0.086751000000       1.000000000000
  1 1
15       0.034700000000       1.000000000000
  1 1
16       0.013880000000       1.000000000000
  2 4
1       877.609164000000       0.004777805591
2       319.130605000000       0.027279230492
3       116.047493000000       0.148384186060
4       42.199088000000       0.459132970274
  2 1
5       15.345123000000       1.000000000000
  2 1
6       5.580045000000       1.000000000000
  2 1
7       2.029107000000       1.000000000000
  2 1
8       0.737857000000       1.000000000000
  2 1
9       0.268312000000       1.000000000000
  2 1
10       0.097568000000       1.000000000000
  2 1
11       0.035479000000       1.000000000000
  2 1
12       0.012902000000       1.000000000000
  3 4
1       20.929801000000       0.103680288430
2       6.976600000000       0.316043027300
3       2.325533000000       0.483844050659
4       0.775178000000       0.364645629683
  3 1
5       0.258393000000       0.158110748793
  3 1
6       0.086131000000       1.000000000000
  end
end

* xyz 0 1

Sr                0.00000000 0.00000000 4.49209540
Al                0.00000000 0.00000000 0.00000000
O                0.00000000 1.86800000 0.00000000
O                0.00000000 0.00000000 2.05524800
Sr                0.00000000 0.00000000 8.03990460
Pr                1.86800000 1.86800000 10.75809540
Pr                1.86800000 1.86800000 1.77390460
Al                1.86800000 1.86800000 6.26600000
O                1.86800000 0.00000000 0.00000000
O                1.86800000 0.00000000 6.26600000
O                0.00000000 1.86800000 6.26600000
O                0.00000000 0.00000000 10.47675200
O                1.86800000 1.86800000 8.32124800
O                1.86800000 1.86800000 4.21075200

*

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1楼 2016-08-24 11:19:59

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dcckin

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2楼2016-08-24 11:20:52

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dcckin

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3楼2016-08-24 11:21:19

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