AECCAR0 file has all NaN wriiten

Problems running VASP: crashes, internal errors, "wrong" results.

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SKM
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AECCAR0 file has all NaN wriiten

#1 Post by SKM » Sat Apr 10, 2021 2:57 am

Hi Admin,

i am using LAECHG =.TRUE. tag for writing Bader files. i used to get proper output earlier for many systems. but i fond recently the AECCAR0 is written all NAN for charges.
attaching the .tar file of input files. Kindly see if this a bug or something wrong with input?
Regards
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ferenc_karsai
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Re: AECCAR0 file has all NaN wriiten

#2 Post by ferenc_karsai » Thu Apr 15, 2021 6:15 am

Please also upload your INCAR and final POTCAR file.

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Re: AECCAR0 file has all NaN wriiten

#3 Post by SKM » Mon Apr 26, 2021 1:16 pm

hi
i have given INCAR and the POTCAR header file already in my original question itself.
Do you need anything more, please?

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Re: AECCAR0 file has all NaN wriiten

#4 Post by ferenc_karsai » Tue May 04, 2021 6:12 am

Ok, strangely when I open the file with the previewer on linux mint there is no INCAR file, but now I extracted the file manually on the terminal and the file suddenly appeared.

I've run your calculation with your input files and see no problems.
I used VASP 6.2 as downloaded from the portal. I used gfortran 9.3 with open mpi.
I ran on 32 cores.

Can you please write the specs of your calculation:
VASP version
Compiler
Number of nodes

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Re: AECCAR0 file has all NaN wriiten

#5 Post by ferenc_karsai » Tue May 04, 2021 6:13 am

I meant number of cores

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Re: AECCAR0 file has all NaN wriiten

#6 Post by SKM » Thu May 06, 2021 4:02 pm

Hi
thanks for the reply.
anyway to give more clarity to you, i did another test on similar system with two different jobscript tags.
one run is success and the other not in writing proper AECCAR0 file.

Kindly see the attached .tar file. Same input files but only difference in VASP version etc. tags gave this success and non-success.

Regards
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