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abnormal 'NAN' during b3lyp calculation

Posted: Thu Sep 01, 2011 6:17 pm
by leegeunsik
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

Re: abnormal 'NAN' during b3lyp calculation

Posted: Thu Sep 12, 2024 8:53 am
by support_vasp

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

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