From NWChem
You are viewing a single post from the thread title above
|
|
|
Clicked A Few Times
Threads 1
Posts 7
|
|
| 11:31:14 AM PDT - Fri, Jul 5th 2013 |
|
Quote:Jhammond Jul 5th 12:19 pm(T) is non-iterative so the notion of convergence does not make sense.
I do not understand your reference to SCF maxiter here. Are you trying to converge the SCF or the CCSD iterations?
Sorry for the confusion. I could not get the CCSD iterations converged. and the iteration shows:
CCSD iterations
-----------------------------------------------------------------
Iter Residuum Correlation Cpu Wall V2*C2
-----------------------------------------------------------------
1 0.2812658734394 -0.8785464064858 18.1 18.2 3.6
2 0.0584455131307 -0.8571460720421 18.1 18.3 3.6
3 0.0209806546166 -0.8753694879529 18.1 18.3 3.6
MICROCYCLE DIIS UPDATE: 3 3
4 0.0166793076886 -0.8734726702560 18.2 18.3 3.6
5 0.0083406835212 -0.8746841048019 18.1 18.2 3.6
6 0.0059823765765 -0.8753932654371 18.1 18.3 3.6
MICROCYCLE DIIS UPDATE: 6 3
7 0.0038436749801 -0.8753658591552 18.2 18.3 3.6
8 0.0023507946302 -0.8754945849824 18.2 18.3 3.6
9 0.0026921558151 -0.8755120058603 18.1 18.3 3.6
MICROCYCLE DIIS UPDATE: 9 3
10 0.0007721100098 -0.8755301279887 18.1 18.2 3.6
11 0.0004624364451 -0.8755675802626 18.1 18.3 3.6
12 0.0003001233903 -0.8756056447170 18.1 18.3 3.6
MICROCYCLE DIIS UPDATE: 12 3
13 0.0002219979231 -0.8756046827711 18.1 18.2 3.6
14 0.0001616913834 -0.8756076242349 18.1 18.3 3.6
15 0.0001907546745 -0.8756081246472 18.1 18.3 3.6
MICROCYCLE DIIS UPDATE: 15 3
16 0.0000524149708 -0.8756088035823 18.1 18.2 3.6
17 0.0000324385020 -0.8756111110847 18.2 18.4 3.6
18 0.0000217372284 -0.8756130071232 18.2 18.3 3.6
MICROCYCLE DIIS UPDATE: 18 3
19 0.0000181808334 -0.8756137082857 18.1 18.3 3.6
20 0.0000161295062 -0.8756130007051 18.1 18.3 3.6
21 0.0000180666516 -0.8756130492805 18.2 18.3 3.6
MICROCYCLE DIIS UPDATE: 21 3
22 0.0000102414047 -0.8756127871295 18.1 18.2 3.6
23 0.0000094218153 -0.8756131898605 18.1 18.3 3.6
24 0.0000091600093 -0.8756132274086 18.1 18.2 3.6
MICROCYCLE DIIS UPDATE: 24 3
25 0.0000090653553 -0.8756133875916 18.0 18.2 3.6
26 0.0000089921356 -0.8756132080443 18.2 18.3 3.6
27 0.0000089970307 -0.8756132302744 18.1 18.3 3.6
MICROCYCLE DIIS UPDATE: 27 3
28 0.0000088270014 -0.8756130798797 18.1 18.2 3.6
29 0.0000087531072 -0.8756132543603 18.0 18.2 3.5
30 0.0000087151982 -0.8756132315666 18.1 18.3 3.6
....... many steps .........
MICROCYCLE DIIS UPDATE: 489 3
490 0.0000047553429 -0.8756132433250 18.3 18.4 3.6
491 0.0000047422879 -0.8756132433638 18.1 18.2 3.6
492 0.0000047414338 -0.8756132434023 18.1 18.2 3.6
MICROCYCLE DIIS UPDATE: 492 3
493 0.0000047551186 -0.8756132433254 18.1 18.3 3.6
494 0.0000047415363 -0.8756132433643 18.0 18.2 3.6
495 0.0000047327345 -0.8756132434027 18.0 18.2 3.6
MICROCYCLE DIIS UPDATE: 495 3
496 0.0000047547753 -0.8756132433264 18.1 18.3 3.6
497 0.0000047417231 -0.8756132433652 18.1 18.3 3.6
498 0.0000047409030 -0.8756132434037 18.1 18.3 3.6
MICROCYCLE DIIS UPDATE: 498 3
499 0.0000047545510 -0.8756132433268 18.2 18.3 3.6
500 0.0000047409687 -0.8756132433657 18.0 18.2 3.6
------------------------------------------------------------------------
ccsd_energy_loc: maxiter exceeded 501
------------------------------------------------------------------------
------------------------------------------------------------------------
As you can see, the converge tendency is okay but it just moves really slow. In your last reply, were you trying to say increase maxiter won't help in this case? (I have tried lshift as Bert suggested and it did not work either).
Thanks again
SR
|
|
|
AWC's:
2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC
