AECCAR0 file has NaNQ error
Posted: Fri Mar 10, 2017 2:10 pm
Hello VASP community,
I came across an error while trying to make AECCAR files using LAECHG=.TRUE. tag. I would need to have AECCAR0 and AECCAR2 in order to sum them up for Bader charge calculation. The AECCAR0 file has an NaNQ error (repeatedly written right after the atomic coordinates) which is carried over to the CHGCAR_sum file, produced using "chgsum.pl AECCAR0 AECCAR2" command under Bader program.
I increased the ENCUT (from 450 to 750) and 1000; NGX, NGY, NGZ; and k-points; and used these tags in INCAR: PREC=Accurate; ADDGRID = .True.
Increasing the FFT grid resolved the problem for some of the medium-size calculations, however, the problem remained unsolved for the large calculations.
I'd appreciate if somebody/admin can comment on this.
Thanks.
Mary
I came across an error while trying to make AECCAR files using LAECHG=.TRUE. tag. I would need to have AECCAR0 and AECCAR2 in order to sum them up for Bader charge calculation. The AECCAR0 file has an NaNQ error (repeatedly written right after the atomic coordinates) which is carried over to the CHGCAR_sum file, produced using "chgsum.pl AECCAR0 AECCAR2" command under Bader program.
I increased the ENCUT (from 450 to 750) and 1000; NGX, NGY, NGZ; and k-points; and used these tags in INCAR: PREC=Accurate; ADDGRID = .True.
Increasing the FFT grid resolved the problem for some of the medium-size calculations, however, the problem remained unsolved for the large calculations.
I'd appreciate if somebody/admin can comment on this.
Thanks.
Mary