[CP2K-user] GEO_OPT converges but not MD
bri...@gmail.com
brian.w... at gmail.com
Sat Mar 27 19:29:39 UTC 2021
Sorry I keep getting an error when I try to attach the output files. Here
is some info about the GEO_OPT output.
-------- Informations at step = 47 ------------
Optimization Method = BFGS
Total Energy = -14524.3164114572
Real energy change = -0.0000004822
Predicted change in energy = -0.0000005204
Scaling factor = 0.0000000000
Step size = 0.0008270224
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 7210.915
Convergence check :
Max. step size = 0.0008270224
Conv. limit for step size = 0.0030000000
Convergence in step size = YES
RMS step size = 0.0001318933
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = YES
Max. gradient = 0.0001459986
Conv. limit for gradients = 0.0004500000
Conv. in gradients = YES
RMS gradient = 0.0000193520
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
*******************************************************************************
*** GEOMETRY OPTIMIZATION COMPLETED
***
*******************************************************************************
Reevaluating energy at the minimum
Spin 1
Number of electrons:
1116
Number of occupied orbitals:
1116
Number of molecular orbitals:
1216
Spin 2
Number of electrons:
1115
Number of occupied orbitals:
1115
Number of molecular orbitals:
1216
Number of orbital functions:
3366
Number of independent orbital functions:
3366
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy
Change
------------------------------------------------------------------------------
63 Broy./Diag. 0.40E+00 103.1 0.00001655 -14524.3170279791
1.31E-04
64 Broy./Diag. 0.40E+00 103.6 0.00001762 -14524.3171398147
-1.12E-04
65 Broy./Diag. 0.40E+00 104.8 0.00001763 -14524.3171882168
-4.84E-05
66 Broy./Diag. 0.40E+00 103.2 0.00001184 -14524.3171168458
7.14E-05
67 Broy./Diag. 0.40E+00 103.6 0.00001200 -14524.3171001087
1.67E-05
68 Broy./Diag. 0.40E+00 105.4 0.00001356 -14524.3171606059
-6.05E-05
69 Broy./Diag. 0.40E+00 102.9 0.00000817 -14524.3171503397
1.03E-05
*** SCF run converged in 69 steps ***
Electronic density on regular grids: -2230.9999999999
0.0000000001
Core density on regular grids: 2230.9999999986
-0.0000000014
Total charge density on r-space grids: -0.0000000014
Total charge density g-space grids: -0.0000000014
Overlap energy of the core charge distribution:
0.00000407366094
Self energy of the core charge distribution:
-22188.99764393504665
Core Hamiltonian energy:
4950.33996808427219
Hartree energy:
4149.85087767738332
Exchange-correlation energy:
-1432.85855010645014
Dispersion energy:
-2.62058187530998
Electronic entropic energy:
-0.03122425450377
Fermi energy:
0.09206301314705
Total energy:
-14524.31715033974433
*********************************And for the MD run
*************************************************************************
Step Update method Time Convergence Total energy
Change
------------------------------------------------------------------------------
1 NoMix/Diag. 0.30E+00 107.0 0.67146662 -14546.1530502153
-1.45E+04
2 Broy./Diag. 0.30E+00 100.4 0.64159441 -14644.4378746439
-9.83E+01
3 Broy./Diag. 0.30E+00 100.7 0.44005509 -14549.2538713770
9.52E+01
4 Broy./Diag. 0.30E+00 102.8 0.49980473 -14551.4177301438
-2.16E+00
5 Broy./Diag. 0.30E+00 101.5 0.46782567 -14533.6801845591
1.77E+01
6 Broy./Diag. 0.30E+00 100.6 0.19492849 -14520.7804273322
1.29E+01
7 Broy./Diag. 0.30E+00 102.3 0.53089318 -14517.3410629189
3.44E+00
8 Broy./Diag. 0.30E+00 101.3 0.56785131 -14518.6213513240
-1.28E+00
9 Broy./Diag. 0.30E+00 101.8 0.05884160 -14518.4087788330
2.13E-01
10 Broy./Diag. 0.30E+00 103.2 0.57257566 -14520.4125584943
-2.00E+00
11 Broy./Diag. 0.30E+00 102.6 0.57213440 -14523.2306185275
-2.82E+00
12 Broy./Diag. 0.30E+00 101.1 0.40762880 -14522.9729892086
2.58E-01
13 Broy./Diag. 0.30E+00 104.1 0.12347140 -14523.7452730142
-7.72E-01
14 Broy./Diag. 0.30E+00 102.8 0.07964674 -14523.1039555650
6.41E-01
15 Broy./Diag. 0.30E+00 104.1 0.07110408 -14523.4464395984
-3.42E-01
16 Broy./Diag. 0.30E+00 106.2 0.04401545 -14523.4745995526
-2.82E-02
95 Broy./Diag. 0.30E+00 106.6 0.00000532 -14523.4797191896
3.52E-06
96 Broy./Diag. 0.30E+00 104.7 0.00013092 -14523.4797060640
1.31E-05
97 Broy./Diag. 0.30E+00 107.7 0.00026297 -14523.4797097465
-3.68E-06
98 Broy./Diag. 0.30E+00 106.2 0.00012728 -14523.4796610437
4.87E-05
99 Broy./Diag. 0.30E+00 105.0 0.00022004 -14523.4797351857
-7.41E-05
100 Broy./Diag. 0.30E+00 104.8 0.00008111 -14523.4796785618
5.66E-05
Leaving inner SCF loop after reaching 100 steps.
Electronic density on regular grids: -2231.0000000002
-0.0000000002
Core density on regular grids: 2230.9999999986
-0.0000000014
Total charge density on r-space grids: -0.0000000017
Total charge density g-space grids: -0.0000000017
Overlap energy of the core charge distribution:
0.00000428878215
Self energy of the core charge distribution:
-22188.99764393504665
Core Hamiltonian energy:
4944.55832568771712
Hartree energy:
4153.44901975588618
Exchange-correlation energy:
-1430.06213740510293
Dispersion energy:
-2.39075228522862
Electronic entropic energy:
-0.03649475798157
Fermi energy:
0.05183853603732
Total energy:
-14523.47967856181094
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