Regarding max and rms FORCES in OUTCAR

Message

mrm · #1 Post by **mrm** » Fri Dec 17, 2010 5:38 am

Dear VASP Administrator,

Our group recently upgraded our slightly older version of VASP 4.6.31 to the newer version which is 4.6.36. However, I have found that 4.6.36 no longer outputs the MAX and RMS forces in the OUTCAR following each ionic step. I often would use grep 'FORCES:' to obtain a very nice idea of the force convergence but now this is no longer conveniently possible since the line is not in the OUTCAR file any more. May I please ask, is it perhaps possible for someone in the VASP team to easily add the necessary line in the code so I can redownload and recompile it? Thank you so much for this very useful feature.

#2 Post by **admin** » Thu Dec 30, 2010 12:40 pm

these features have never been part of the standard version of vasp.4.6.31, someone must have added them to your local vasp.4.6.31 code version

mrm · #3 Post by **mrm** » Fri Dec 31, 2010 4:42 am

Dear head admin,

I am surprised to hear that but really appreciate your help. If you have time, can you tell me where in the source code (just the file name is enough) VASP outputs the forces to the OUTCAR file? I may like to add the necessary lines of code to get the RMS and max forces for each ionic step. Thank you so much.