My Community

Hi all,

I followed the B3LYP setting as posts suggested for my molecular system.
In addition to LEXCH=B3 in POTCAR, I used following INCAR file.

SYSTEM = Mcis
ISTART = 0
ICHARG = 2

ISMEAR= 1
SIGMA = 0.2

NELECT = 134

LHFCALC = .TRUE.
ALGO = D
TIME=0.5
GGA = B3
AEXX = 0.2
AGGAX = 0.72
AGGAC = 0.81
ALDAC = 0.19

My calculation seems to go well.
But after some iterations, 'nan' appears and no further update in stdout.
The following is captured lines near the end.

DMP: 15 -0.529951058860E+03 -0.48787E-02 -0.37577E-02 128 0.642E-02 0.328E-02
N E dE rms(c)
ROT: 1 -0.530251189319E+03 0.55835E-03 0.159E-01
ROT: 2 -0.530250076288E+03 0.11130E-02 0.963E-02
ROT: 3 -0.530249751193E+03 0.32509E-03 0.456E-02
ROT: 4 -0.530247278631E+03 0.24726E-02 0.244E-02
ROT: 5 -0.530247149155E+03 0.12948E-03 0.115E-02
ROT: 6 -0.530246799523E+03 0.34963E-03 0.735E-03
gam= 0.333 g(H,U,f)= 0.377E-02 0.494E-02 0.277E-29 ort(H,U,f) = 0.112E-02-0.626E-02-0.835E-29
DMP: 16 -0.529951272575E+03 -0.21372E-03 -0.34942E-02 128 0.870E-02-0.514E-02
N E dE rms(c)
ROT: 1 -0.530247933903E+03 -0.78475E-03 0.311E-02
ROT: 2 -0.530248000225E+03 -0.66322E-04 0.168E-02
ROT: 3 -0.530248201935E+03 -0.20171E-03 0.560E-03
ROT: 4 -0.530248066515E+03 0.13542E-03 0.169E-03
ROT: 5 NaN NaN NaN
gam= 0.333 g(H,U,f)= 0.205E-02 0.000E+00 NaN ort(H,U,f) = 0.679E-03 0.125E-02 0.496E-18
DMP: 17 -0.529953325636E+03 -0.20531E-02 NaN 128 NaN 0.193E-02

Has anybody experienced this problem?
My vasp was compiled with pgf90 9.0 with mvapich.

Thanks,
Geunsik

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