Re: Re： [CP2K:4186] Geometry Optimization
SeokYun
kimse... at gmail.com
Mon Nov 19 20:09:09 UTC 2012
Dear users,
I ran my GEO_OPT input file using TACC, but the SCF failed to converge.
I was using DIIS minimizer, but SD minimizer is used for some of the runs
and convergence is remaining constant.
I used the same input file, but changed values for MAX_FORCE and CUTOFF.
Can anyone give me a suggestion as to why the run is not converging?
Thank you.
69 OT DIIS 0.15E+00 5.5 0.00001260 -131.7088432546
-2.12E-06
Trace(PS): 100.0000000000
Electronic density on regular grids: -99.9999999615
0.0000000385
Core density on regular grids: 99.9999999926
-0.0000000074
Total charge density on r-space grids: 0.0000000312
Total charge density g-space grids: 0.0000000312
70 OT SD 0.15E+00 5.5 0.00001333 -131.7088717396
-2.85E-05
Trace(PS): 100.0000000000
Electronic density on regular grids: -99.9999999615
0.0000000385
Core density on regular grids: 99.9999999926
-0.0000000074
Total charge density on r-space grids: 0.0000000312
Total charge density g-space grids: 0.0000000312
71 OT SD 0.15E+00 5.5 0.00001270 -131.7088721801
-4.41E-07
Trace(PS): 100.0000000000
Electronic density on regular grids: -99.9999999615
0.0000000385
Core density on regular grids: 99.9999999926
-0.0000000074
Total charge density on r-space grids: 0.0000000312
Total charge density g-space grids: 0.0000000312
72 OT SD 0.15E+00 5.8 0.00001262 -131.7088725932
-4.13E-07
Trace(PS): 100.0000000000
Electronic density on regular grids: -99.9999999615
0.0000000385
Core density on regular grids: 99.9999999926
-0.0000000074
Total charge density on r-space grids: 0.0000000312
Total charge density g-space grids: 0.0000000312
73 OT SD 0.15E+00 5.8 0.00001261 -131.7088730028
-4.10E-07
Trace(PS): 100.0000000000
Electronic density on regular grids: -99.9999999615
0.0000000385
Core density on regular grids: 99.9999999926
-0.0000000074
Total charge density on r-space grids: 0.0000000312
Total charge density g-space grids: 0.0000000312
74 OT SD 0.15E+00 5.5 0.00001260 -131.7088734114
-4.09E-07
Trace(PS): 100.0000000000
Electronic density on regular grids: -99.9999999615
0.0000000385
Core density on regular grids: 99.9999999926
-0.0000000074
Total charge density on r-space grids: 0.0000000312
Total charge density g-space grids: 0.0000000312
75 OT DIIS 0.15E+00 5.6 0.00001259 -131.7088738195
-4.08E-07
Trace(PS): 100.0000000000
Electronic density on regular grids: -99.9999999615
0.0000000385
Core density on regular grids: 99.9999999926
-0.0000000074
Total charge density on r-space grids: 0.0000000312
Total charge density g-space grids: 0.0000000312
76 OT DIIS 0.15E+00 5.3 0.00001258 -131.7088770569
-3.24E-06
Trace(PS): 100.0000000000
Electronic density on regular grids: -99.9999999615
0.0000000385
Core density on regular grids: 99.9999999926
-0.0000000074
Total charge density on r-space grids: 0.0000000312
Total charge density g-space grids: 0.0000000312
77 OT DIIS 0.15E+00 5.8 0.00001258 -131.7088788464
-1.79E-06
Trace(PS): 100.0000000000
Electronic density on regular grids: -99.9999999615
0.0000000385
Core density on regular grids: 99.9999999926
-0.0000000074
Total charge density on r-space grids: 0.0000000312
Total charge density g-space grids: 0.0000000312
78 OT DIIS 0.15E+00 5.4 0.00001258 -131.7088798526
-1.01E-06
Trace(PS): 100.0000000000
Electronic density on regular grids: -99.9999999615
0.0000000385
Core density on regular grids: 99.9999999926
-0.0000000074
Total charge density on r-space grids: 0.0000000312
Total charge density g-space grids: 0.0000000312
79 OT SD 0.15E+00 5.4 0.00001258 -131.7088809284
-1.08E-06
Trace(PS): 100.0000000000
Electronic density on regular grids: -99.9999999615
0.0000000385
Core density on regular grids: 99.9999999926
-0.0000000074
Total charge density on r-space grids: 0.0000000312
Total charge density g-space grids: 0.0000000312
80 OT SD 0.15E+00 5.6 0.00001258 -131.7088813354
-4.07E-07
Trace(PS): 100.0000000000
Electronic density on regular grids: -99.9999999615
0.0000000385
Core density on regular grids: 99.9999999926
-0.0000000074
Total charge density on r-space grids: 0.0000000312
Total charge density g-space grids: 0.0000000312
81 OT SD 0.15E+00 5.6 0.00001258 -131.7088817424
-4.07E-07
Trace(PS): 100.0000000000
Electronic density on regular grids: -99.9999999615
0.0000000385
Core density on regular grids: 99.9999999926
-0.0000000074
Total charge density on r-space grids: 0.0000000312
Total charge density g-space grids: 0.0000000312
82 OT SD 0.15E+00 5.6 0.00001258 -131.7088821494
-4.07E-07
Trace(PS): 100.0000000000
Electronic density on regular grids: -99.9999999615
0.0000000385
Core density on regular grids: 99.9999999926
-0.0000000074
Total charge density on r-space grids: 0.0000000312
Total charge density g-space grids: 0.0000000312
83 OT SD 0.15E+00 5.8 0.00001258 -131.7088825564
-4.07E-07
Trace(PS): 100.0000000000
Electronic density on regular grids: -99.9999999615
0.0000000385
Core density on regular grids: 99.9999999926
-0.0000000074
Total charge density on r-space grids: 0.0000000312
Total charge density g-space grids: 0.0000000312
84 OT SD 0.15E+00 5.7 0.00001258 -131.7088829635
-4.07E-07
Trace(PS): 100.0000000000
Electronic density on regular grids: -99.9999999615
0.0000000385
Core density on regular grids: 99.9999999926
-0.0000000074
Total charge density on r-space grids: 0.0000000312
Total charge density g-space grids: 0.0000000312
85 OT SD 0.15E+00 5.7 0.00001258 -131.7088833705
-4.07E-07
Trace(PS): 100.0000000000
Electronic density on regular grids: -99.9999999615
0.0000000385
Core density on regular grids: 99.9999999926
-0.0000000074
Total charge density on r-space grids: 0.0000000312
Total charge density g-space grids: 0.0000000312
86 OT SD 0.15E+00 6.1 0.00001258 -131.7088837776
-4.07E-07
Trace(PS): 100.0000000000
Electronic density on regular grids: -99.9999999615
0.0000000385
Core density on regular grids: 99.9999999926
-0.0000000074
Total charge density on r-space grids: 0.0000000312
Total charge density g-space grids: 0.0000000312
87 OT SD 0.15E+00 5.9 0.00001258 -131.7088841846
-4.07E-07
Trace(PS): 100.0000000000
Electronic density on regular grids: -99.9999999615
0.0000000385
Core density on regular grids: 99.9999999926
-0.0000000074
Total charge density on r-space grids: 0.0000000312
Total charge density g-space grids: 0.0000000312
88 OT SD 0.15E+00 5.6 0.00001258 -131.7088845917
-4.07E-07
Trace(PS): 100.0000000000
Electronic density on regular grids: -99.9999999615
0.0000000385
Core density on regular grids: 99.9999999926
-0.0000000074
Total charge density on r-space grids: 0.0000000312
Total charge density g-space grids: 0.0000000312
89 OT SD 0.15E+00 5.7 0.00001258 -131.7088849988
-4.07E-07
Trace(PS): 100.0000000000
Electronic density on regular grids: -99.9999999615
0.0000000385
Core density on regular grids: 99.9999999926
-0.0000000074
Total charge density on r-space grids: 0.0000000312
Total charge density g-space grids: 0.0000000312
90 OT SD 0.15E+00 6.1 0.00001258 -131.7088854059
-4.07E-07
Trace(PS): 100.0000000000
Electronic density on regular grids: -99.9999999615
0.0000000385
Core density on regular grids: 99.9999999926
-0.0000000074
Total charge density on r-space grids: 0.0000000312
Total charge density g-space grids: 0.0000000312
91 OT SD 0.15E+00 5.7 0.00001258 -131.7088858131
-4.07E-07
Trace(PS): 100.0000000000
Electronic density on regular grids: -99.9999999615
0.0000000385
Core density on regular grids: 99.9999999926
-0.0000000074
Total charge density on r-space grids: 0.0000000312
Total charge density g-space grids: 0.0000000312
On Sunday, November 18, 2012 8:31:39 PM UTC-5, SeokYun wrote:
>
> Thank you for the reply.
>
> I understand the issue with CUTOFF, but I'm not so sure about what is
> wrong with the cell of my input file.
> I was trying to use cell that is 40x40x40 and I thought I was using the
> unit of angstrom and not au. Could you please tell me what is wrong with
> the cell?
>
> I'm really sorry, I'm new to cp2k and I'm still in the process of learning.
>
> Thank you.
>
>
>
>
>
>
> On Tuesday, November 13, 2012 11:01:15 PM UTC-5, Ross, Sun wrote:
>>
>> Hi SeokYun,
>>
>> 1. CUTOFF 200 is too small.
>>
>> 2. The default unit of cell and COORD are angstrom not a.u.
>> &CELL
>> ABC 40.000 40.000 40.000
>> &END CELL
>> &COORD
>> C 15.02103029 21.43572257 20.18000314
>> ............
>> &END COORD
>>
>>
>> regards,
>>
>>
>>
>
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