[CP2K-user] diverging SCF wavefunction optimization for several nanocrystal-ligand systems (after they have been successfully relaxed)
kat.n... at gmail.com
kat.n... at gmail.com
Wed Oct 24 14:34:54 UTC 2018
Hi,
I have an issue with diverging SCF wavefunction optimization for 5
different systems of silicon nanocrystals with various ligands. So far this
has not occurred (I have successfully simulated 20 other silicon
nanocrystals with quite complicated ligands), so it does not seem to be
consistent issue...
For silicon nanocrystal with 235 atoms in the core and surface covered with
Sulfur I use these parameters (extract from cp2k.out for energy_force):
SCF PARAMETERS
Density guess:
RESTART
--------------------------------------------------------
max_scf:
200
max_scf_history: 0
max_diis:
4
--------------------------------------------------------
eps_scf:
5.00E-04
eps_scf_history: 0.00E+00
eps_diis:
1.00E-01
eps_eigval:
1.00E-05
--------------------------------------------------------
level_shift [a.u.]:
0.00
added MOs 100
0
--------------------------------------------------------
Mixing method:
DIRECT_P_MIXING
--------------------------------------------------------
No outer SCF
Number of electrons:
1780
Number of occupied orbitals:
890
Number of molecular orbitals:
4875
Number of orbital functions:
4875
Number of independent orbital functions:
4875
Extrapolation method: initial_guess
and I get this divergence in the optimization already after 2nd step:
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy
Change
------------------------------------------------------------------------------
1 P_Mix/Diag. 0.40E+00 4.2 0.10908716 -2354.4136559975
-2.35E+03
2 P_Mix/Diag. 0.40E+00 5.0 0.44462605 -2354.4126056799
1.05E-03
3 P_Mix/Diag. 0.40E+00 5.1 0.53885704 -2354.3562265414
5.64E-02
4 P_Mix/Diag. 0.40E+00 5.0 3.07899832 -2352.5424379413
1.81E+00
5 P_Mix/Diag. 0.40E+00 5.0 33.29887563 -1891.1308608487
4.61E+02
6 P_Mix/Diag. 0.40E+00 5.3 30.17765973 4133.1886655512
6.02E+03
7 P_Mix/Diag. 0.40E+00 5.1 32.02311479 3797.3039280923
-3.36E+02
8 P_Mix/Diag. 0.40E+00 5.1 31.83587407 1215.6949983041
-2.58E+03
9 P_Mix/Diag. 0.40E+00 5.1 33.45037356 4635.2206528830
3.42E+03
10 P_Mix/Diag. 0.40E+00 5.1 30.96157640 2861.7052141337
-1.77E+03
11 P_Mix/Diag. 0.40E+00 5.1 29.36705839 2709.3853227498
-1.52E+02
12 P_Mix/Diag. 0.40E+00 5.5 31.13837241 3593.9217491598
8.85E+02
13 P_Mix/Diag. 0.40E+00 5.1 34.63292667 4412.8333731638
8.19E+02
14 P_Mix/Diag. 0.40E+00 5.1 30.85152040 4458.1077941490
4.53E+01
.......
Leaving inner SCF loop after reaching 200 steps.
Electronic density on regular grids: -1779.9999999908
0.0000000092
Core density on regular grids: 1779.9999997505
-0.0000002495
Total charge density on r-space grids: -0.0000002402
Total charge density g-space grids: -0.0000002402
Overlap energy of the core charge distribution:
0.00000002843702
Self energy of the core charge distribution:
-5795.76572189967919
Core Hamiltonian energy:
2938.96179612088508
Hartree energy:
7673.11151856082142
Exchange-correlation energy:
-640.40137237794443
Total energy:
4175.90622043252006
*** WARNING in qs_scf.F:479 :: SCF run NOT converged ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):
55520.780056994452025
But the system is fully relaxed, so the SCF run converged before (for the
GEO_OPT) - see below the relaxation cp2k.out extract:
-------- Informations at step = 25 ------------
Optimization Method = CG
Total Energy = -2354.4137112872
Real energy change = -0.0000012787
Decrease in energy = YES
Used time = 475.723
Convergence check :
Max. step size = 0.0023939758
Conv. limit for step size = 0.0030000000
Convergence in step size = YES
RMS step size = 0.0003373842
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = YES
Max. gradient = 0.0004156999
Conv. limit for gradients = 0.0004500000
Conv. in gradients = YES
RMS gradient = 0.0000585848
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
*******************************************************************************
*** GEOMETRY OPTIMIZATION COMPLETED
***
*******************************************************************************
Reevaluating energy at the minimum
Number of electrons:
1780
Number of occupied orbitals:
890
Number of molecular orbitals:
890
Number of orbital functions:
4875
Number of independent orbital functions:
4875
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT
---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap :
0.20000000
eps_taylor : 0.10000E-15 max_taylor :
4
----------------------------------- OT
---------------------------------------
Step Update method Time Convergence Total energy
Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.5 0.00000227 -2354.4136673140
-2.35E+03
2 OT DIIS 0.15E+00 4.2 0.00000210 -2354.4136705162
-3.20E-06
3 OT DIIS 0.15E+00 4.1 0.00000166 -2354.4136799605
-9.44E-06
4 OT DIIS 0.15E+00 4.1 0.00000127 -2354.4136892114
-9.25E-06
5 OT DIIS 0.15E+00 4.1 0.00000111 -2354.4136936860
-4.47E-06
6 OT DIIS 0.15E+00 4.1 0.00000103 -2354.4136965337
-2.85E-06
7 OT DIIS 0.15E+00 4.1 0.00000092 -2354.4137006183
-4.08E-06
*** SCF run converged in 7 steps ***
Electronic density on regular grids: -1779.9999999998
0.0000000002
Core density on regular grids: 1779.9999997509
-0.0000002491
Total charge density on r-space grids: -0.0000002490
Total charge density g-space grids: -0.0000002490
Overlap energy of the core charge distribution:
0.00000002843702
Self energy of the core charge distribution:
-5795.76572189967919
Core Hamiltonian energy:
1266.52936221037999
Hartree energy:
2771.64162064259563
Exchange-correlation energy:
-596.81896159999383
Total energy:
-2354.41370061826001
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):
-2354.413700618260009
Please, anyone has an idea what am I doing wrong?
Thank you in advance for any advice...
best regards
Katerina (Uni Amsterdam, NL)
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