convergence problem

[Guanna Li]

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


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