Cp2k SCF convergence problem
Felipe Zapata
tifon... at gmail.com
Fri Jul 8 14:57:34 UTC 2016
Dear all,
I have been trying to do single point calculations for a MD simulation of a
quantumdot (Cd68Se55_26HCOO). The MD simulation was done with another
packages and now I want to compute the molecular orbitals for each point.
For most of the points the SCF converge sucessfully but for other points
I'm having some converge problem.
I first do a single point calculation using the OT method and then using
that initial gues I use the following input to calculate the Molecular
orbitals:
&FORCE_EVAL
&DFT
BASIS_SET_FILE_NAME ./Cp2k/cp2k_basis/BASIS_MOLOPT
&MGRID
CUTOFF 400
NGRIDS 4
&END
POTENTIAL_FILE_NAME ./cp2k_basis/GTH_POTENTIALS
&PRINT
&MO
ADD_LAST NUMERIC
&EACH
QS_SCF 0
&END
EIGENVALUES
EIGENVECTORS
FILENAME
./Quantumdots/classicTrajectory_Cd68Se55/classic_Cd68Se55/point_405/mo_coeff_405.out
NDIGITS 36
OCCUPATION_NUMBERS
&END
&END
&QS
METHOD GPW
&END
&SCF
&OUTER_SCF
EPS_SCF 1.0E-7
MAX_SCF 500
&END
ADDED_MOS 100
&DIAGONALIZATION
JACOBI_THRESHOLD 1e-06
&END
EPS_SCF 5e-05
MAX_DIIS 7
MAX_SCF 200
&MIXING
ALPHA 0.4
METHOD BROYDEN_MIXING
NBROYDEN 8
&END
SCF_GUESS RESTART
&END
WFN_RESTART_FILE_NAME
./Quantumdots/classicTrajectory_Cd68Se55/plams.29958/plamsjob/point_405-RESTART.wfn
&XC
&XC_FUNCTIONAL PBE
&END
&END
&END
&SUBSYS
&CELL
ABC [angstrom] 33.0 33.0 33.0
PERIODIC XYZ
&END
&KIND C
BASIS_SET DZVP-MOLOPT-SR-GTH-q4
POTENTIAL GTH-PBE-q4
&END
&KIND CD
BASIS_SET DZVP-MOLOPT-SR-GTH-q12
POTENTIAL GTH-PBE-q12
&END
&KIND H
BASIS_SET DZVP-MOLOPT-SR-GTH-q1
POTENTIAL GTH-PBE-q1
&END
&KIND O
BASIS_SET DZVP-MOLOPT-SR-GTH-q6
POTENTIAL GTH-PBE-q6
&END
&KIND SE
BASIS_SET DZVP-MOLOPT-SR-GTH-q6
POTENTIAL GTH-PBE-q6
&END
&TOPOLOGY
COORD_FILE_NAME
./Quantumdots/classicTrajectory_Cd68Se55/classic_Cd68Se55/point_405/coordinates_405.xyz
COORDINATE XYZ
&END
&END
&END
&GLOBAL
PRINT_LEVEL LOW
PROJECT point_405
RUN_TYPE ENERGY_FORCE
&END
The problem is that the SCF never converge it keep on Jumping like
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy
Change
------------------------------------------------------------------------------
1 NoMix/Diag. 0.40E+00 6.3 0.84522228 -4649.6390448163
-4.65E+03
2 Broy./Diag. 0.40E+00 7.6 0.96131110 -4649.6699305732
-3.09E-02
3 Broy./Diag. 0.40E+00 7.7 0.11609686 -4649.5832054595
8.67E-02
4 Broy./Diag. 0.40E+00 7.8 0.07416114 -4649.6039417400
-2.07E-02
5 Broy./Diag. 0.40E+00 7.8 0.01729699 -4649.6443739516
-4.04E-02
6 Broy./Diag. 0.40E+00 7.9 0.02445440 -4649.6348925566
9.48E-03
7 Broy./Diag. 0.40E+00 7.9 0.03103822 -4649.6351411954
-2.49E-04
8 Broy./Diag. 0.40E+00 8.0 0.00114658 -4649.6416145735
-6.47E-03
9 Broy./Diag. 0.40E+00 8.1 0.60426960 -4649.6373542748
4.26E-03
10 Broy./Diag. 0.40E+00 7.5 0.68281399 -4649.6701726108
-3.28E-02
11 Broy./Diag. 0.40E+00 7.7 0.08554781 -4649.5897153631
8.05E-02
12 Broy./Diag. 0.40E+00 7.7 0.05092342 -4649.6084580537
-1.87E-02
13 Broy./Diag. 0.40E+00 7.8 0.01359178 -4649.6371949470
-2.87E-02
14 Broy./Diag. 0.40E+00 7.8 0.02071287 -4649.6307287482
6.47E-03
15 Broy./Diag. 0.40E+00 7.9 0.03120689 -4649.6326753881
-1.95E-03
16 Broy./Diag. 0.40E+00 8.0 0.00705844 -4649.6379286529
-5.25E-03
17 Broy./Diag. 0.40E+00 8.0 0.82343001 -4649.6320356443
5.89E-03
18 Broy./Diag. 0.40E+00 7.6 0.91596279 -4649.6678385355
-3.58E-02
19 Broy./Diag. 0.40E+00 7.7 0.11249971 -4649.5839525229
8.39E-02
20 Broy./Diag. 0.40E+00 7.7 0.07057385 -4649.6014268377
-1.75E-02
21 Broy./Diag. 0.40E+00 7.8 0.01673834 -4649.6398071673
-3.84E-02
22 Broy./Diag. 0.40E+00 7.8 0.02373111 -4649.6307821358
9.03E-03
23 Broy./Diag. 0.40E+00 7.9 0.02421883 -4649.6313626871
-5.81E-04
24 Broy./Diag. 0.40E+00 8.0 0.00625369 -4649.6360887050
-4.73E-03
25 Broy./Diag. 0.40E+00 8.1 0.81451803 -4649.6310548261
5.03E-03
26 Broy./Diag. 0.40E+00 7.6 0.90433045 -4649.6683294326
-3.73E-02
27 Broy./Diag. 0.40E+00 7.7 0.11107016 -4649.5835546482
8.48E-02
28 Broy./Diag. 0.40E+00 7.7 0.06947376 -4649.6010024424
-1.74E-02
29 Broy./Diag. 0.40E+00 7.8 0.01655600 -4649.6389548196
-3.80E-02
30 Broy./Diag. 0.40E+00 7.8 0.02337783 -4649.6301460537
8.81E-03
31 Broy./Diag. 0.40E+00 7.9 0.02373579 -4649.6307737334
-6.28E-04
32 Broy./Diag. 0.40E+00 8.0 0.00729403 -4649.6353776821
-4.60E-03
33 Broy./Diag. 0.40E+00 8.1 0.80710648 -4649.6309035058
4.47E-03
34 Broy./Diag. 0.40E+00 7.6 0.89657936 -4649.6684316925
-3.75E-02
35 Broy./Diag. 0.40E+00 7.7 0.11017153 -4649.5833813599
8.51E-02
36 Broy./Diag. 0.40E+00 7.7 0.06877835 -4649.6008281933
-1.74E-02
37 Broy./Diag. 0.40E+00 7.8 0.01645468 -4649.6384845655
-3.77E-02
38 Broy./Diag. 0.40E+00 7.9 0.02326432 -4649.6297693665
8.72E-03
39 Broy./Diag. 0.40E+00 7.9 0.02365685 -4649.6304524367
-6.83E-04
40 Broy./Diag. 0.40E+00 8.0 0.00731630 -4649.6350605681
-4.61E-03
................
If I try to use the Direct Mixing method, then I got the following error,
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy
Change
------------------------------------------------------------------------------
1 P_Mix/Diag. 0.40E+00 4.8 0.84522228 -4649.6390448163
-4.65E+03
2 P_Mix/Diag. 0.40E+00 5.7 0.61513185 -4649.5851421835
5.39E-02
3 P_Mix/Diag. 0.40E+00 5.7 1.17283140 -4649.5611028412
2.40E-02
4 P_Mix/Diag. 0.40E+00 5.7 2.67694470 -4649.0561208282
5.05E-01
5 P_Mix/Diag. 0.40E+00 5.7 3.42934913 -4643.4740477837
5.58E+00
6 P_Mix/Diag. 0.40E+00 5.7 230.21389660 -4410.1611504328
2.33E+02
7 P_Mix/Diag. 0.40E+00 5.7 156.53481655 -1382.0737857003
3.03E+03
8 P_Mix/Diag. 0.40E+00 5.7 94.91552555 -659.8356955460
7.22E+02
9 P_Mix/Diag. 0.40E+00 5.7 188.09969747 -1310.6533078835
-6.51E+02
10 P_Mix/Diag. 0.40E+00 5.7 216.36335400 -959.3789707307
3.51E+02
11 P_Mix/Diag. 0.40E+00 5.7 140.36776849 -365.5503317119
5.94E+02
12 P_Mix/Diag. 0.40E+00 5.7 142.08262186 -2168.4593416849
-1.80E+03
13 P_Mix/Diag. 0.40E+00 5.7 228.71605005 -1268.5148398924
9.00E+02
14 P_Mix/Diag. 0.40E+00 5.7 194.24691123 -465.4361346950
8.03E+02
15 P_Mix/Diag. 0.40E+00 5.7 153.73485990 -719.5330431343
-2.54E+02
16 P_Mix/Diag. 0.40E+00 5.7 144.60489986 -1913.6921969993
-1.19E+03
17 P_Mix/Diag. 0.40E+00 5.7 167.82643407 -1020.8436844043
8.93E+02
18 P_Mix/Diag. 0.40E+00 5.7 157.13131120 -1296.9022888403
-2.76E+02
19 P_Mix/Diag. 0.40E+00 5.7 157.83912304 -1853.6888015754
-5.57E+02
20 P_Mix/Diag. 0.40E+00 5.7 110.14805222 -650.2493834771
1.20E+03
Can someone please help me?
Best,
Felipe
--
Felipe Zapata
Postdoctoral research fellow
Vrije Universiteit Amsterdam
Division of Theoretical Chemistry
De Boelelaan 1083
NL-1081 HV Amsterdam
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