Slow converge of cutoff
sungen... at gmail.com
sungen... at gmail.com
Thu Apr 9 01:39:09 UTC 2015
Hello everyone,
I am trying to calculate a system of water interacting with graphene
But when I am trying to find the converged cutoff, and rel_cutoff. I
encounter a problem on converging the cutoff
This is my template input file, only the DFT part.
18 &DFT
19 BASIS_SET_FILE_NAME BASIS_MOLOPT
20 POTENTIAL_FILE_NAME GTH_POTENTIALS
21 &MGRID
22 &RS_GRID
23 DISTRIBUTION_TYPE REPLICATED
24 &END RS_GRID
25 COMMENSURATE
26 NGRIDS 4
27 CUTOFF LT_cutoff
28 REL_CUTOFF LT_rel_cutoff
29 &END MGRID
30 &QS
31 EXTRAPOLATION PS
32 EXTRAPOLATION_ORDER 3
33 !EPS_DEFAULT 1.0E-12
34 EPS_DEFAULT 1.0E-10
35 MAP_CONSISTENT .True.
36 &END QS
37 &SCF
38 EPS_SCF 5.0E-7
39 MAX_SCF 1
40 &DIAGONALIZATION
41 ALGORITHM STANDARD
42 &END DIAGONALIZATION
43 &END SCF
44 &XC
45 &XC_FUNCTIONAL BLYP
46 &END XC_FUNCTIONAL
47 &XC_GRID
48 XC_DERIV SPLINE2_smooth
49 &END XC_GRID
50 &END XC
51 &END DFT
This is my result of converge testing,
1 # Grid cutoff vs total energy
2 # Date: Thu Apr 9 09:51:35 CST 2015
3 # REL_CUTOFF = 80
4 # Cutoff (Ry) | Total Energy (Ha) | NG on grid 1 | NG on grid 2 | NG on
grid 3 | NG on grid 4
5 50.00 -1077.7986090189 407916 1152 0 0
6 100.00 -1076.5761227522 363137 45931 0 0
7 150.00 -1076.3152273239 336168 72468 432 0
8 200.00 -1076.6215215033 302212 105704 1152 0
9 250.00 -1076.6215215034 286908 117283 4877 0
10 300.00 -1076.6918197451 247337 142757 18974 0
11 350.00 -1076.7443959649 237912 132152 39004 0
12 400.00 -1076.8075935224 227524 135613 45931 0
13 450.00 -1076.8216130185 221745 134954 51937 432
14 500.00 -1076.8656781424 206885 141016 60735 432
15 550.00 -1076.8656781424 204215 141154 63267 432
16 600.00 -1076.8931179327 201144 135024 72468 432
17 650.00 -1076.9259357756 198534 116396 93706 432
18 700.00 -1076.9259357756 193403 116678 97835 1152
19 750.00 -1076.9554843710 173654 133643 100619 1152
20 800.00 -1076.9677290602 165100 137112 105704 1152
It's obviously that, the energy do not converge even with as high as 800.0
Ry,
So, what' is the reason ?
Thanks in advance !
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