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faqianliu

银虫 (小有名气)

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注册: 2006-07-01
专业: 无机纳米化学

[交流] 【求助】TD计算激发态时Davidson循环不过已有7人参与

我有一个金属配合物体系，里面金属较多，全部原子有106个，使用的

td=(nstates=200) B3LYP/Lanl2dz Pop=FULL

linux, gaussian e01, CPU=3.2G*6, mem=10G

连续几天都是在L914过不去，davidson循环没完没了，最后信息如下
Davidson failed to converge within maximum sub-space dimensions.
  Restart with updated initial guess:
Iteration    1 Dimension 996 NMult  2996
New state    2 was old state    3
No map to state    4
No map to state    5
Iteration    2 Dimension  1496 NMult  3496
。。。。。
计算 200个态无果，计算30个态同样循环不过去，只有计算 10个态能收敛，上次计算 30个态，NMult值都快增加到万了仍没结束，使用IOP（9／9）降低精度都不起作用，高手请指教下还有没有其它办法。。。。

崩溃中

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1楼2010-04-30 09:56:06

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

faqianliu

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引用回帖:

Originally posted by yjcmwgk at 2010-04-30 22:51:30:
如果不泄密，贴出你的输入文件
我们来诊断一下

我做1000多个原子的td都没出现过这种情况呢

以下是输入文件，以前用的是lanl2dz基组，死活算不过，后来想加上PCM试试，把DMF的参数都加上后，几分钟L502就会出现一非常奇怪的错误，拟合失败，Google了一下，CCL上有人提问，没有答案，继续崩溃，把参数删除的只剩下EPS时，可以算，
前天退一步，换回lanl2mb，算200个态，输入文件：

%nproc=6
%mem=10GB
%chk=/root/l036/l036.chk
# b3lyp/lanl2mb td=(nstates=200) scrf=(pcm,solvent=acetonitrile,read) IOp(9/9=1)

l036-cluster-DMF

0 1
.....
EPS=36.71
....
下面是最后的部分结果，目前计算仍在进行。。。
800 initial guesses have been made.
Convergence on wavefunction: 0.100000000000000
Iteration    1 Dimension 800 NMult 800
CISAX will form 400 AO SS matrices at one time.

................

Davidson failed to converge within maximum sub-space dimensions.
  Restart with updated initial guess:
Iteration    1 Dimension 788 NMult  2382
No map to state    3
Iteration    2 Dimension  1188 NMult  2782
No map to state    3
Iteration    3 Dimension  1576 NMult  3170
No map to state    3
Davidson failed to converge within maximum sub-space dimensions.
  Restart with updated initial guess:
Iteration    1 Dimension 788 NMult  3958
No map to state    3
Iteration    2 Dimension  1188 NMult  4358
No map to state    3
Iteration    3 Dimension  1576 NMult  4746
No map to state    3
Davidson failed to converge within maximum sub-space dimensions.
  Restart with updated initial guess:
Iteration    1 Dimension 788 NMult  5534
No map to state    3
Iteration    2 Dimension  1163 NMult  5909
No map to state    3
Iteration    3 Dimension  1527 NMult  6273
No map to state    3
Davidson failed to converge within maximum sub-space dimensions.
  Restart with updated initial guess:
Iteration    1 Dimension 788 NMult  7061
No map to state    3
Iteration    2 Dimension  1108 NMult  7381
No map to state    3
Iteration    3 Dimension  1425 NMult  7698
No map to state    3
Davidson failed to converge within maximum sub-space dimensions.
  Restart with updated initial guess:
Iteration    1 Dimension 784 NMult  8482
No map to state    3
Iteration    2 Dimension  1056 NMult  8754
No map to state    3
Iteration    3 Dimension  1299 NMult  8997
No map to state    3
Iteration    4 Dimension  1524 NMult  9222
No map to state    3
Davidson failed to converge within maximum sub-space dimensions.
  Restart with updated initial guess:
Iteration    1 Dimension 769 NMult  9991
No map to state    3
Iteration    2 Dimension  1012 NMult 10234
No map to state    3
Iteration    3 Dimension  1216 NMult 10438
No map to state    3
Iteration    4 Dimension  1413 NMult 10635
No map to state    3
Iteration    5 Dimension  1581 NMult 10803
No map to state    3
Davidson failed to converge within maximum sub-space dimensions.
  Restart with updated initial guess:
Iteration    1 Dimension 770 NMult 11573
No map to state    3
Iteration    2 Dimension 993 NMult 11796
No map to state    3
Iteration    3 Dimension  1163 NMult 11966
No map to state    3
Iteration    4 Dimension  1337 NMult 12140
No map to state    3
Iteration    5 Dimension  1482 NMult 12285
No map to state    3
Davidson failed to converge within maximum sub-space dimensions.
  Restart with updated initial guess:
Iteration    1 Dimension 753 NMult 13038
No map to state    3
Iteration    2 Dimension 957 NMult 13242
No map to state    3
Iteration    3 Dimension  1114 NMult 13399
No map to state    3
Iteration    4 Dimension  1243 NMult 13528
No map to state    3
Iteration    5 Dimension  1356 NMult 13641
No map to state    3
Iteration    6 Dimension  1467 NMult 13752
No map to state    3
Iteration    7 Dimension  1563 NMult 13848
No map to state    3
Davidson failed to converge within maximum sub-space dimensions.
  Restart with updated initial guess:
Iteration    1 Dimension 735 NMult 14583
No map to state    3
Iteration    2 Dimension 936 NMult 14784
No map to state    3
Iteration    3 Dimension  1061 NMult 14909
No map to state    3
Iteration    4 Dimension  1189 NMult 15037
No map to state    3
Iteration    5 Dimension  1301 NMult 15149
No map to state    3
Iteration    6 Dimension  1403 NMult 15251
No map to state    3
Iteration    7 Dimension  1492 NMult 15340
No map to state    3
Iteration    8 Dimension  1567 NMult 15415
No map to state    3
Davidson failed to converge within maximum sub-space dimensions.
  Restart with updated initial guess:
Iteration    1 Dimension 729 NMult 16144
No map to state    3
Iteration    2 Dimension 908 NMult 16323
No map to state    3
Iteration    3 Dimension  1011 NMult 16426
No map to state    3
Iteration    4 Dimension  1107 NMult 16522
No map to state    3
Iteration    5 Dimension  1216 NMult 16631
No map to state    3
Iteration    6 Dimension  1299 NMult 16714
No map to state    3
Iteration    7 Dimension  1367 NMult 16782
No map to state    3
Iteration    8 Dimension  1440 NMult 16855
No map to state    3
Iteration    9 Dimension  1515 NMult 16930
No map to state    3
Iteration 10 Dimension  1591 NMult 17006
No map to state    3
Davidson failed to converge within maximum sub-space dimensions.
  Restart with updated initial guess:
Iteration    1 Dimension 723 NMult 17729

高手帮忙啊，以前算过10个态，可以算过去，ADD＝30就过不去，泪奔。。。
另楼上高手说，ADD的话是不是先算10个，ADD＝10的话，DAVIDSON 拟合是不是就不考虑前10个的了，如果也考虑以前的，我第二次ADD不就到30个态了。。。

谢谢各位帮忙

[ Last edited by faqianliu on 2010-5-5 at 17:17 ]