abnormal 'NAN' during b3lyp calculation

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leegeunsik
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Posts: 12
Joined: Mon Jul 10, 2006 4:38 am

abnormal 'NAN' during b3lyp calculation

#1 Post by leegeunsik » Thu Sep 01, 2011 6:17 pm

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
Last edited by leegeunsik on Thu Sep 01, 2011 6:17 pm, edited 1 time in total.

support_vasp
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Re: abnormal 'NAN' during b3lyp calculation

#2 Post by support_vasp » Thu Sep 12, 2024 8:53 am

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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