convergence problem

[Guanna Li]

Was anyone meet the same problem? 

On Tuesday, November 3, 2015 at 10:46:46 AM UTC+1, Guanna Li wrote:
>
> Hi, 
>
> I am testing the convergence of CUTOFF and REL_CUTOFF by using an isolate 
> H2O molecule and a periodic model of zeolite. 
>
> The problem I met was, when I increased the CUTOFF value, the Total Energy 
> didn't converge. The REL_CUTOFF tests were no problem. 
>
> Does anyone know where I was wrong with? The input files of H2O and 
> zeolite are attached. 
>  
> RESULTS
> ######  Isolate H2O ##########################
> # REL_CUTOFF = 60
> # Cutoff (Ry) | Total Energy (Ha) | NG on grid 1 | NG on grid 2 | NG on 
> grid 3 | NG on grid 4
>      50.00   -14.1049580444   15645     576       0       0
>     100.00   -16.9207003213   14583    1446     192       0
>     150.00   -16.9455066809   13615    2030     576       0
>     200.00   -16.9498099762   12360    3186     675       0
>     250.00   -16.9498009075   11974    2801    1446       0
>     300.00   -16.9497217548   11589    2994    1446     192
>     350.00   -16.9497545683   11397    3186    1062     576
>     400.00   -16.9497342714   10813    3186    1646     576
>     450.00   -16.9497337295   10231    3384    2030     576
>     500.00   -16.9497658036    8689    4540    2416     576
>     600.00   -16.9497534218    7533    4827    3186     675
>     700.00   -16.9497490597    7434    4540    2801    1446
>     800.00   -16.9497444917    7048    4926    2609    1638
>
> # CUTOFF = 250
> # Rel Cutoff (Ry) | Total Energy (Ha) | NG on grid 1 | NG on grid 2 | NG 
> on grid 3 | NG on grid 4
>      10.00   -16.9651665270    6279    2410    4540    2992
>      20.00   -16.9499746014    7434    4540    2801    1446
>      30.00   -16.9498005316    8689    4540    2416     576
>      40.00   -16.9498006741   10813    3572    1260     576
>      50.00   -16.9498009065   11589    2994    1446     192
>      60.00   -16.9498009075   11974    2801    1446       0
>      70.00   -16.9498008966   12360    2800    1061       0
>      80.00   -16.9498008966   12360    3186     675       0
>      90.00   -16.9498008966   13229    2416     576       0
>     100.00   -16.9498008966   13615    2030     576       0
>
> ##################### Zeolite #####################
> # REL_CUTOFF = 60
> # Cutoff (Ry) | Total Energy (Ha) | NG on grid 1 | NG on grid 2 | NG on 
> grid 3 | NG on grid 4
>      50.00  -1733.1617437394  316025  111268    4293      96
>     100.00  -1754.6140079013  231283  145464   54512     423
>     150.00  -1754.2693227386  199516  116509  111268    4389
>     200.00  -1754.2189573354  160728  135038   90982   44934
>     250.00  -1754.1876644975  150858  104534  123586   52704
>     300.00  -1754.1661334354  132845   98438  145464   54935
>     350.00  -1754.1540815993  128237   90035  100367  113043
>     400.00  -1754.1495252212  102546  100467  113278  115391
>     450.00  -1754.1495252025   98082  101434  116509  115657
>     500.00  -1754.1485388317   86990   86802  125332  132558
>     550.00  -1754.1480760818   78868   83995  133923  134896
>     600.00  -1754.1475317513   77786   82942  135038  135916
>     650.00  -1754.1475678425   75295   79034  110595  166758
>     700.00  -1754.1478523767   72767   81313  101312  176290
>
> # CUTOFF = 500
> # Rel Cutoff (Ry) | Total Energy (Ha) | NG on grid 1 | NG on grid 2 | NG 
> on grid 3 | NG on grid 4
>      10.00   -1756.3489883384    1879   42419   84903  302481
>      20.00   -1754.1815825874   36979   50011   86802  257890
>      30.00   -1754.1496758316   44298   84903   90130  212351
>      40.00   -1754.1485323993   70516   80342  104534  176290
>      50.00   -1754.1485385427   77786   82942  135038  135916
>      60.00   -1754.1485388317   86990   86802  125332  132558
>      70.00   -1754.1485386170  100368  100830  114997  115487
>      80.00   -1754.1485386165  126328   81671  109848  113835
>      90.00   -1754.1485386163  129201   90130  119623   92728
>     100.00  -1754.1485386163  132845   98438  145464   54935
>
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20151106/1c9010f0/attachment.htm>