[CP2K-user] [CP2K:20656] DIIS does not turn on
Krack Matthias
matthias.krack at psi.ch
Tue Sep 3 14:03:55 UTC 2024
Hi Bartosz
I cannot reproduce the behavior which you observe running your input using CP2K release 2024.1.
You can try the precompiled CP2K binary for 2024.1<https://github.com/cp2k/cp2k/releases/download/v2024.1/cp2k-2024.1-Linux-gnu-x86_64.ssmp> for a check if it runs the input on your system as expected. If yes, you have probably a mis-compiled CP2K 2024.1 version.
Best
Matthias
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of bartosz mazur <bamaz.97 at gmail.com>
Date: Tuesday, 3 September 2024 at 15:35
To: cp2k <cp2k at googlegroups.com>
Subject: [CP2K:20655] DIIS does not turn on
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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