Output Steps

Message

shellingford · #1 Post by **shellingford** » Tue Dec 26, 2006 6:44 pm

Is there a tag in VASP that indicates how often the output files are written? There is no such tag indicated in the manual.

For example, if I am doing a MD simulation of 5000 steps, but I only want VASP to write to OUTCAR & vasprun.xml every 10 steps, what shall I do?

Many thanks.

lahaye · #2 Post by **lahaye** » Wed Dec 27, 2006 12:16 am

"NBLOCK = 10" is not what you're looking for?
R.

#3 Post by **admin** » Wed Dec 27, 2006 1:33 pm

DOSCAR and PCDAT are written every NBLOCK*KBLOCK times
(default values: NBLOCK=1, KBLOCK=NSW)
XDATCAR is updated every NBLOCK times
CHG is written every 10th step

shellingford · #4 Post by **shellingford** » Wed Dec 27, 2006 10:03 pm

I know there are ways to control the output steps for DOSCAR and PCDAT, but is there a way to control the output steps of OUTCAR & vasprun.xml? It seems that nomatter what you have set with NBLOCK or KBLOCK, you are always writing to OUTCAR file and vasprun.xml every step.

The OUTCAR file grows really big when you are doing a long MD simulation. So I am looking for a way to reduce the size and make data mining easier.

#5 Post by **admin** » Thu Jan 04, 2007 3:47 pm

no, there are no such control tags for OUTCAR and vasprun.xml.
You can however reduce the "verbosity" of the OUTCAR file by choosing NWRITE: this lets you choose the amount of data written at each step (NWRITE=0,1,2,3; default =2). Please have a look at the manual what /how often output data are written for each of the values