David G.
david.grifith@gmail.com
thank you for prompt reply.
Strictly speaking I have already used the following setting:
$CONTRL icut=11 INTTYP=HONDO $END
$SCF DIRSCF=.TRUE. MAXDII=30 FDIFF=.f. $END
and the energy and density errors of one of the scf procedures are as the following:
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=F
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -6318.293008038 -6318.293008038 16.874057280 0.033936892 -1 253644024
2 1 0 -6318.294422865 -0.001414827 3.414042850 0.002014172 -1 253618487
3 2 0 -6318.294479580 -0.000056715 1.496379733 0.002124828 -1 253623176
4 3 0 -6318.294549256 -0.000069677 1.891834693 0.000885264 -1 253622891
5 4 0 -6318.294584416 -0.000035159 0.559149100 0.000207986 -1 253620301
6 5 0 -6318.294586242 -0.000001827 0.553632503 0.000127246 -1 253622189
7 6 0 -6318.294586678 -0.000000436 0.327187758 0.000053581 -1 253622878
8 7 0 -6318.294586785 -0.000000107 0.110526091 0.000066342 -1 253622412
9 8 0 -6318.294586860 -0.000000075 0.065027675 0.000018497 -1 253622147
10 9 0 -6318.294586877 -0.000000018 0.054933155 0.000004938 -1 253622337
11 10 0 -6318.294586873 0.000000004 0.051449709 0.000003961 -1 253622415
12 11 0 -6318.294586883 -0.000000011 0.032116478 0.000001336 -1 253622444
13 12 0 -6318.294586878 0.000000005 0.014416976 0.000001326 -1 253622413
14 13 0 -6318.294586882 -0.000000004 0.017963579 0.000000746 -1 253622431
15 14 0 -6318.294586882 0.000000000 0.029253188 0.000000296 -1 253622410
16 15 0 -6318.294586877 0.000000006 0.047571716 0.000000271 -1 253622356
17 16 0 -6318.294586878 -0.000000002 0.017608553 0.000000117 -1 253622453
18 17 0 -6318.294586886 -0.000000008 0.017771178 0.000000407 -1 253622408
19 18 0 -6318.294586879 0.000000007 0.009235945 0.000000112 -1 253622377
20 19 0 -6318.294586882 -0.000000002 0.004881919 0.000000117 -1 253622386
21 20 0 -6318.294586884 -0.000000002 0.008555893 0.000000179 -1 253622389
22 21 0 -6318.294586880 0.000000005 0.001003955 0.000000115 -1 253622386
23 22 0 -6318.294586886 -0.000000006 0.001273499 0.000000275 -1 253622384
24 23 0 -6318.294586877 0.000000008 0.003755976 0.000000252 -1 253622389
25 24 0 -6318.294586878 -0.000000001 0.002233113 0.000000118 -1 253622391
26 25 0 -6318.294586878 0.000000000 0.001947346 0.000000111 -1 253622388
27 26 0 -6318.294586879 -0.000000001 0.000369859 0.000000172 -1 253622393
28 27 0 -6318.294586886 -0.000000006 0.003189816 0.000000452 -1 253622392
29 28 0 -6318.294586882 0.000000004 0.000703361 0.000000222 -1 253622389
30 29 0 -6318.294586881 0.000000000 0.001907654 0.000000115 -1 253622387
31 30 0 -6318.294586881 0.000000001 0.000790576 0.000000106 -1 253622380
32 31 0 -6318.294586879 0.000000001 0.000617188 0.000000189 -1 253622381
33 32 0 -6318.294586880 -0.000000001 0.000166500 0.000000109 -1 253622379
34 33 0 -6318.294586877 0.000000004 0.000368997 0.000000170 -1 253622381
35 34 0 -6318.294586881 -0.000000004 0.000245834 0.000000110 -1 253622378
36 35 0 -6318.294586876 0.000000005 0.000544505 0.000000218 -1 253622378
37 36 0 -6318.294586879 -0.000000003 0.000476620 0.000000113 -1 253622380
38 37 0 -6318.294586875 0.000000004 0.000519073 0.000000233 -1 253622378
39 38 0 -6318.294586886 -0.000000011 0.000457023 0.000000465 -1 253622379
40 39 0 -6318.294586884 0.000000002 0.000099051 0.000000223 -1 253622378
41 40 0 -6318.294586881 0.000000003 0.000124343 0.000000167 -1 253622376
as I understand there is no large difference between steps 33 and 41 ! so I prefer to force the code stop at step 33 to reduce the calculation cost. Is it possible to make the FF do it ? does it seem reasonable to do ?
could we adjust the density convergence criteria in FF ?
would increasing NCONV raise the computation cost more than the current duration ?
Many Thanks, David
On Tue Dec 31 '13 1:06pm, Thomas Pijper wrote
---------------------------------------------
>Dear David,
>Such a problem is often solved by tightening a few accuracy parameters. I recommend adding the following options to see if it solves the problem:
>$CONTRL INTTYP=HONDO ICUT=11 $END
>Switching from SOSCF to DIIS may also help.
>By the way, depending on what the calculated wavefunction will be used for, you might want to tighten NCONV to 6 or higher. If you're performing an MP2 calculation, I recommend you select NCONV=7.
>
>
>Kind regards,
>Thom
>
>