GAPW, OT and TPSS: possibly bug?
efefer
fadjar.fa... at gmail.com
Thu Nov 1 09:05:42 UTC 2012
Dear, cp2k-users,
I am trying to test TPSS functional using GAPW basis set.
Here is my input file (a bit modified from test directory):
&FORCE_EVAL
METHOD Quickstep
&DFT
&MGRID
CUTOFF 200
&END MGRID
&QS
METHOD GAPW
&END QS
&SCF
SCF_GUESS atomic
MAX_SCF 200
&OT
PRECONDITIONER FULL_ALL
&END
&END SCF
&XC
DENSITY_CUTOFF 1.e-9
DENSITY_SMOOTH_CUTOFF_RANGE 0
FUNCTIONAL_ROUTINE NEW
&XC_FUNCTIONAL tpss
&END XC_FUNCTIONAL
&XC_GRID
XC_DERIV NN50_SMOOTH
XC_SMOOTH_RHO NONE
&END XC_GRID
&END XC
&END DFT
&SUBSYS
&CELL
ABC 5.0 5.0 5.0
&END CELL
&COORD
O 0.000000 2.000000 1.934413
H 0.000000 1.242864 2.520545
H 0.000000 2.757136 2.520545
O 2.500000 2.000000 1.934413
H 2.500000 1.242864 2.520545
H 2.500000 2.757136 2.520545
&END COORD
&KIND H
BASIS_SET DZVP-ALL
POTENTIAL ALL
&END KIND
&KIND O
BASIS_SET DZVP-ALL
POTENTIAL ALL
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT cp2k
PRINT_LEVEL MEDIUM
&END GLOBAL
The problem is the total energy is not converged even tough it is no longer
changed after several.
The calculation should be converged, I think.
1 OT CG 0.15E+00 0.5 0.40335650 -144.2533547430
-1.44E+02
2 OT LS 0.21E+00 0.3 -151.8790432048
3 OT CG 0.21E+00 0.6 0.09364597 -152.1234077905
-7.87E+00
4 OT LS 0.15E+00 0.3 -152.2361299031
5 OT CG 0.15E+00 0.6 0.08707779 -152.2473707959
-1.24E-01
6 OT LS 0.15E+00 0.3 -152.5281863016
7 OT CG 0.15E+00 0.6 0.02895027 -152.5278047064
-2.80E-01
8 OT LS 0.33E+00 0.3 -152.5752542842
9 OT CG 0.33E+00 0.6 0.01873838 -152.6130351607
-8.52E-02
10 OT LS 0.10E+01 0.3 -152.6595749764
11 OT CG 0.10E+01 0.6 0.04422480 -152.6414854921
-2.85E-02
12 OT LS 0.15E+00 0.3 -150.3511442819
13 OT CG 0.15E+00 0.6 0.00692364 -152.6920752625
-5.06E-02
14 OT LS 0.59E+00 0.3 -152.6966983923
15 OT CG 0.59E+00 0.6 0.00919849 -152.7030648221
-1.10E-02
16 OT LS 0.14E+00 0.3 -152.6916896508
17 OT CG 0.14E+00 0.6 0.00916287 -152.7029171232
1.48E-04
18 OT LS 0.56E-01 0.3 -152.7012989177
19 OT CG 0.56E-01 0.6 0.00671736 -152.7027661541
1.51E-04
20 OT LS 0.21E-01 0.3 -152.7023780090
21 OT CG 0.21E-01 0.6 0.00607521 -152.7026557917
1.10E-04
22 OT LS 0.80E-02 0.3 -152.7025307366
23 OT CG 0.80E-02 0.6 0.00586228 -152.7026130358
4.28E-05
24 OT LS 0.30E-02 0.3 -152.7025687899
25 OT CG 0.30E-02 0.6 0.00578611 -152.7025970226
1.60E-05
26 OT LS 0.11E-02 0.3 -152.7025808253
27 OT CG 0.11E-02 0.6 0.00575810 -152.7025910424
5.98E-06
28 OT LS 0.42E-03 0.3 -152.7025850377
29 OT CG 0.42E-03 0.6 0.00574770 -152.7025888093
2.23E-06
30 OT LS 0.16E-03 0.3 -152.7025865727
31 OT CG 0.16E-03 0.6 0.00574383 -152.7025879752
8.34E-07
32 OT LS 0.58E-04 0.3 -152.7025871407
33 OT CG 0.58E-04 0.6 0.00574238 -152.7025876637
3.12E-07
34 OT LS 0.15E-04 0.3 -152.7025868225
35 OT CG 0.15E-04 0.6 0.00574201 -152.7025870527
6.11E-07
36 OT LS 0.57E-05 0.3 -152.7025869713
37 OT CG 0.57E-05 0.6 0.00574187 -152.7025870223
3.04E-08
38 OT LS 0.21E-05 0.3 -152.7025869919
39 OT CG 0.21E-05 0.6 0.00574182 -152.7025870110
1.14E-08
40 OT LS 0.79E-06 0.4 -152.7025869996
41 OT CG 0.79E-06 0.6 0.00574180 -152.7025870067
4.24E-09
42 OT LS 0.30E-06 0.3 -152.7025870025
43 OT CG 0.30E-06 0.6 0.00574179 -152.7025870051
1.58E-09
44 OT LS 0.11E-06 0.3 -152.7025870036
45 OT CG 0.11E-06 0.6 0.00574179 -152.7025870045
5.91E-10
46 OT LS 0.41E-07 0.3 -152.7025870040
47 OT CG 0.41E-07 0.6 0.00574179 -152.7025870043
2.21E-10
48 OT LS 0.15E-07 0.3 -152.7025870041
49 OT CG 0.15E-07 0.6 0.00574179 -152.7025870042
8.26E-11
50 OT LS 0.58E-08 0.3 -152.7025870042
51 OT CG 0.58E-08 0.6 0.00574179 -152.7025870042
3.07E-11
52 OT LS 0.21E-08 0.3 -152.7025870042
53 OT CG 0.21E-08 0.6 0.00574179 -152.7025870042
1.16E-11
54 OT LS 0.80E-09 0.3 -152.7025870042
55 OT CG 0.80E-09 0.6 0.00574179 -152.7025870042
4.26E-12
56 OT LS 0.30E-09 0.3 -152.7025870042
57 OT CG 0.30E-09 0.6 0.00574179 -152.7025870042
1.59E-12
58 OT LS 0.11E-09 0.3 -152.7025870042
59 OT CG 0.11E-09 0.6 0.00574179 -152.7025870042
7.11E-13
60 OT LS 0.46E-10 0.3 -152.7025870042
61 OT CG 0.46E-10 0.6 0.00574179 -152.7025870042
1.42E-13
62 OT LS 0.18E-10 0.3 -152.7025870042
63 OT CG 0.18E-10 0.6 0.00574179 -152.7025870042
1.42E-13
64 OT LS 0.77E-11 0.3 -152.7025870042
65 OT CG 0.77E-11 0.6 0.00574179 -152.7025870042
-5.68E-14
66 OT LS 0.31E-10 0.3 -152.7025875339
67 OT CG 0.31E-10 0.6 0.00574178 -152.7025875339
-5.30E-07
68 OT LS 0.10E-10 0.3 -152.7025875339
69 OT CG 0.10E-10 0.6 0.00574178 -152.7025875339
1.42E-13
........
I have to do soft exit to stop the calculation.
However this problem was not encountered when diagonalization+mixing method
was used (the default). The total energy value was different though:
grep 'Total energy:' LOG*
LOG_mix: Total energy:
-152.66576449824842
LOG_ot: Total energy:
-152.70258806262012
I'm using CP2K-2.4 (devel, revision number 12440), compiled on 32bit Linux
machine using OpenMPI+ifort2011.
This problem was also encountered in the previous 2.2.426 version. I also
tried the 64 bit version (also using Intel compiler).
Is this probably bug?
Thank you very much in advance.
Fadjar F.
Grad.School.of.Eng, Appl. Phys. Dept, Osaka University
Japan
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