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How to construct a TMPCAR file manually
Posted: Sun May 07, 2023 10:05 am
by Qiuju Zhang
My md job is very short (<10 steps) and has to be repeated after adjusting the number of electrons. I think it can save a lot of time with ISTART=3.
I saw the previous posts that TMPCAR is no longer supported, so I am wondering how to construct it manually.
BTW, I use vasp 6.2.1 version.
Re: How to construct a TMPCAR file manually
Posted: Mon May 08, 2023 1:26 pm
by merzuk.kaltak
Dear Qiuju Zhang,
you might be interested in
IWAVPR tag.
Re: How to construct a TMPCAR file manually
Posted: Mon May 22, 2023 8:59 am
by Qiuju Zhang
Dear Prof. Merzuk Kaltak,
Thank you ver much for your reply!
I was concerned about the
IWAVPR parameter earlier, but it did not mention how to generate a
TMPCAR file.
I still tested all
IWAVPR = 0 | 1 | 2 | 3 | 10 | 11 | 12 | 13. As you can see, there is no
TMPCAR file generated.
Code: Select all
$ ls
cal_0 cal_1 cal_10 cal_11 cal_12 cal_13 cal_2 cal_3 INCAR KPOINTS POSCAR
$ grep IWAVPR */INCAR
cal_0/INCAR:IWAVPR=0
cal_10/INCAR:IWAVPR=10
cal_11/INCAR:IWAVPR=11
cal_12/INCAR:IWAVPR=12
cal_13/INCAR:IWAVPR=13
cal_1/INCAR:IWAVPR=1
cal_2/INCAR:IWAVPR=2
cal_3/INCAR:IWAVPR=3
$ grep IWAVPR cal_*/TMPCAR
grep: cal_*/TMPCAR: No such file or directory