Issues with Bader charge calculations
Hello everyone,
I have some trouble running Bader charge calculations. I did not have similar issues before the last changes on VASP with the very same system (with the new modules), so I don't understand what is happening here. I am working on SiO2, here is an example of INCAR:
SYSTEM = SIO2
ISTART = 0
ISYM = 0
ENCUT = 600
ENAUG = 900
ALGO = VeryFast
EDIFF = 5.0E-04
LWAVE = .FALSE.
LCHARG = .TRUE.
LAECHG = .TRUE.
LREAL = Auto
PREC = High
NSW = 0
NELM = 200
IBRION = 0
ISMEAR = -1
SIGMA = 0.254
POTIM = 1
ISIF = 2
NPAR = 4
After some seconds - minutes of calculations, it seems the AECCAR and CHGCAR files are written with a satisfying file size, for example, for a job i started a bit after 18pm:
watch -n 30 'ls -lh CHGCAR AECCAR* | sed -n 1,5p'
Every 30.0s: ls -lh CHGCAR AECCAR* | sed -n 1,5p
-rw-r--r-- 1 sarafig sarafig 84M Oct 27 18:04 AECCAR0
-rw-r--r-- 1 sarafig sarafig 84M Oct 27 18:04 AECCAR1
-rw-r--r-- 1 sarafig sarafig 84M Oct 27 18:09 AECCAR2
-rw-r--r-- 1 sarafig sarafig 85M Oct 27 18:09 CHGCAR
However, the job is still running after 1 day of simulation, seemingly stuck at the end of the calculations. The slurm file stops here:
RMM: 131 -0.206603056757E+04 0.11620E-02 0.11386E-02 1678 0.148E-01 0.863E-02
RMM: 132 -0.206603011058E+04 0.45699E-03 0.44358E-03 1640 0.145E-01
1 F= -.20660301E+04 E0= -.20659111E+04 d E =-.237995E+00
augmentation electrons 131.10386001514456
soft electrons 1588.8736220567475
total electrons 1719.9774820718922
It is not able to go further. When I use my AECCAR and CHGCAR files, and use the specific commands to extract the Bader charges, it seems to work fine (chgsum.pl AECCAR0 AECCAR2 and then bader CHGCAR -ref CHGCAR_sum).
I was wondering why my OUTCAR is stuck for hours at this step, and if I could use my AECCAR and CHGCAR even if there is this issue.
Thank you very much in advance for your help.