[CP2K-user] [CP2K:20655] DIIS does not turn on
bartosz mazur
bamaz.97 at gmail.com
Tue Sep 3 13:16:54 UTC 2024
Hi,
I have encountered a rather frustrating issue where DIIS does not
automatically turn on when the desired convergence is reached (in step 7).
After installing CP2K 2024.1, I tried to run AIMD simulation, which with
CP2K 8.1 the same input ran without issue. I used exactly the same input
file.
An example of a SCF loop with CP2K 2024.1:
```
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy
Change
------------------------------------------------------------------------------
1 P_Mix/Diag. 0.40E+00 1.1 1.91814519 -1188.7970620307
-1.19E+03
2 P_Mix/Diag. 0.40E+00 1.3 0.98986197 -1189.4701518001
-6.73E-01
3 P_Mix/Diag. 0.40E+00 1.3 0.60073380 -1189.6945238284
-2.24E-01
4 P_Mix/Diag. 0.40E+00 1.3 0.35995489 -1189.7984103823
-1.04E-01
5 P_Mix/Diag. 0.40E+00 1.3 0.21792231 -1189.8550833041
-5.67E-02
6 P_Mix/Diag. 0.40E+00 1.3 0.13135123 -1189.8888159329
-3.37E-02
7 P_Mix/Diag. 0.40E+00 1.2 0.07862649 -1189.9096517910
-2.08E-02
8 P_Mix/Diag. 0.40E+00 1.3 0.04836807 -1189.9227497558
-1.31E-02
9 P_Mix/Diag. 0.40E+00 1.3 0.02784877 -1189.9310560584
-8.31E-03
10 P_Mix/Diag. 0.40E+00 1.3 0.01987283 -1189.9363608679
-5.30E-03
11 P_Mix/Diag. 0.40E+00 1.2 0.01731675 -1189.9397735353
-3.41E-03
12 P_Mix/Diag. 0.40E+00 1.2 0.01637086 -1189.9419886052
-2.22E-03
13 P_Mix/Diag. 0.40E+00 1.3 0.01481834 -1189.9434418027
-1.45E-03
14 P_Mix/Diag. 0.40E+00 1.2 0.01359559 -1189.9444078396
-9.66E-04
15 P_Mix/Diag. 0.40E+00 1.2 0.01250982 -1189.9450595353
-6.52E-04
16 P_Mix/Diag. 0.40E+00 1.3 0.01131989 -1189.9455068204
-4.47E-04
17 P_Mix/Diag. 0.40E+00 1.3 0.01044539 -1189.9458192127
-3.12E-04
18 P_Mix/Diag. 0.40E+00 1.3 0.00944876 -1189.9460416382
-2.22E-04
19 P_Mix/Diag. 0.40E+00 1.3 0.00864908 -1189.9462028251
-1.61E-04
20 P_Mix/Diag. 0.40E+00 1.2 0.00781462 -1189.9463218009
-1.19E-04
21 P_Mix/Diag. 0.40E+00 1.2 0.00711763 -1189.9464109666
-8.92E-05
22 P_Mix/Diag. 0.40E+00 1.2 0.00642320 -1189.9464788152
-6.78E-05
23 P_Mix/Diag. 0.40E+00 1.2 0.00583103 -1189.9465310355
-5.22E-05
24 P_Mix/Diag. 0.40E+00 1.2 0.00525700 -1189.9465716811
-4.06E-05
25 P_Mix/Diag. 0.40E+00 1.2 0.00476147 -1189.9466035603
-3.19E-05
26 P_Mix/Diag. 0.40E+00 1.2 0.00428966 -1189.9466287561
-2.52E-05
27 P_Mix/Diag. 0.40E+00 1.2 0.00387902 -1189.9466487632
-2.00E-05
28 P_Mix/Diag. 0.40E+00 1.2 0.00349293 -1189.9466647295
-1.60E-05
29 P_Mix/Diag. 0.40E+00 1.2 0.00315667 -1189.9466775054
-1.28E-05
30 P_Mix/Diag. 0.40E+00 1.2 0.00284386 -1189.9466877608
-1.03E-05
31 P_Mix/Diag. 0.40E+00 1.2 0.00256866 -1189.9466960047
-8.24E-06
32 P_Mix/Diag. 0.40E+00 1.2 0.00231413 -1189.9467026450
-6.64E-06
33 P_Mix/Diag. 0.40E+00 1.2 0.00208933 -1189.9467079975
-5.35E-06
34 P_Mix/Diag. 0.40E+00 1.2 0.00188255 -1189.9467123173
-4.32E-06
35 P_Mix/Diag. 0.40E+00 1.2 0.00169934 -1189.9467158048
-3.49E-06
36 P_Mix/Diag. 0.40E+00 1.2 0.00153154 -1189.9467186227
-2.82E-06
37 P_Mix/Diag. 0.40E+00 1.2 0.00138247 -1189.9467208997
-2.28E-06
38 P_Mix/Diag. 0.40E+00 1.2 0.00124641 -1189.9467227406
-1.84E-06
39 P_Mix/Diag. 0.40E+00 1.3 0.00112525 -1189.9467242291
-1.49E-06
40 P_Mix/Diag. 0.40E+00 1.2 0.00101498 -1189.9467254329
-1.20E-06
41 P_Mix/Diag. 0.40E+00 1.2 0.00091660 -1189.9467264065
-9.74E-07
42 P_Mix/Diag. 0.40E+00 1.2 0.00082725 -1189.9467271941
-7.88E-07
43 P_Mix/Diag. 0.40E+00 1.3 0.00074740 -1189.9467278312
-6.37E-07
44 P_Mix/Diag. 0.40E+00 1.2 0.00067501 -1189.9467283467
-5.15E-07
45 P_Mix/Diag. 0.40E+00 1.2 0.00061024 -1189.9467287637
-4.17E-07
46 P_Mix/Diag. 0.40E+00 1.2 0.00055159 -1189.9467291011
-3.37E-07
47 P_Mix/Diag. 0.40E+00 1.2 0.00049905 -1189.9467293741
-2.73E-07
48 P_Mix/Diag. 0.40E+00 1.2 0.00045153 -1189.9467295950
-2.21E-07
49 P_Mix/Diag. 0.40E+00 1.2 0.00040891 -1189.9467297738
-1.79E-07
50 P_Mix/Diag. 0.40E+00 1.2 0.00037040 -1189.9467299184
-1.45E-07
Leaving inner SCF loop after reaching 50 steps.
Electronic density on regular grids: -615.9999998733
0.0000001267
Core density on regular grids: 615.9999999577
-0.0000000423
Total charge density on r-space grids: 0.0000000844
Total charge density g-space grids: 0.0000000844
Overlap energy of the core charge distribution:
0.00003350840629
Self energy of the core charge distribution:
-2632.79426559183366
Core Hamiltonian energy:
794.81310094682885
Hartree energy:
947.65216775768943
Exchange-correlation energy:
-299.12920534757234
Dispersion energy:
-0.48856119195414
Total energy:
-1189.94672991843549
*******************************************************************************
* ___
*
* / \
*
* [ABORT]
*
* \___/ SCF run NOT converged. To continue the calculation
regardless, *
* | please set the keyword IGNORE_CONVERGENCE_FAILURE.
*
* O/|
*
* /| |
*
* / \
qs_scf.F:605 *
*******************************************************************************
```
And the same with CP2K 8.1:
```
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy
Change
------------------------------------------------------------------------------
1 P_Mix/Diag. 0.40E+00 1.3 1.91814519 -1188.7970620307
-1.19E+03
2 P_Mix/Diag. 0.40E+00 1.3 0.98986197 -1189.4701518002
-6.73E-01
3 P_Mix/Diag. 0.40E+00 1.3 0.60073380 -1189.6945238285
-2.24E-01
4 P_Mix/Diag. 0.40E+00 1.3 0.35995489 -1189.7984103824
-1.04E-01
5 P_Mix/Diag. 0.40E+00 1.3 0.21792231 -1189.8550833041
-5.67E-02
6 P_Mix/Diag. 0.40E+00 1.3 0.13135123 -1189.8888159330
-3.37E-02
7 P_Mix/Diag. 0.40E+00 1.3 0.07862649 -1189.9096517911
-2.08E-02
8 DIIS/Diag. 0.15E-01 1.3 0.04803371 -1189.9227497559
-1.31E-02
9 DIIS/Diag. 0.11E-02 1.3 0.00109703 -1189.9467228503
-2.40E-02
10 DIIS/Diag. 0.14E-02 1.3 0.00082531 -1189.9467182445
4.61E-06
11 DIIS/Diag. 0.65E-03 1.3 0.00066859 -1189.9467276592
-9.41E-06
12 DIIS/Diag. 0.40E-03 1.3 0.00030086 -1189.9467290669
-1.41E-06
13 DIIS/Diag. 0.35E-04 1.3 0.00005593 -1189.9467305243
-1.46E-06
14 DIIS/Diag. 0.62E-04 1.3 0.00003367 -1189.9467305025
2.18E-08
15 DIIS/Diag. 0.13E-04 1.3 0.00000943 -1189.9467305364
-3.39E-08
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -615.9999998732
0.0000001268
Core density on regular grids: 615.9999999577
-0.0000000423
Total charge density on r-space grids: 0.0000000844
Total charge density g-space grids: 0.0000000844
Overlap energy of the core charge distribution:
0.00003350840629
Self energy of the core charge distribution:
-2632.79426559183366
Core Hamiltonian energy:
794.81337213105883
Hartree energy:
947.65193647711760
Exchange-correlation energy:
-299.12924586918939
Dispersion energy:
-0.48856119195414
Total energy:
-1189.94673053639440
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:
-1189.946730536853693
```
In both cases, `EPS_DIIS` has a default value of 1e-1:
```
SCF PARAMETERS Density guess:
ATOMIC
--------------------------------------------------------
max_scf:
50
max_scf_history:
0
max_diis:
4
--------------------------------------------------------
eps_scf:
1.00E-05
eps_scf_history:
0.00E+00
eps_diis:
1.00E-01
eps_eigval:
1.00E-05
--------------------------------------------------------
level_shift [a.u.]:
0.000000
--------------------------------------------------------
Mixing method:
DIRECT_P_MIXING
--------------------------------------------------------
No outer SCF
```
Do you have any tips on what I could check? Could it be a problem of
incorrectly compiled code?
I would really appreciate any help! Input file is in the attachments.
Best,
Bartosz
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