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