How to display more significant figures in OUTCAR

Message

gpkmohan · #1 Post by **gpkmohan** » Wed Oct 08, 2008 10:22 am

Dear All

I am using VASP mainly for vibrational calculations for a Ni-CH4 adsorption system.

From the OUTCAR file i can obtain the most relavent data of the Vibrational calculation - The Hessian Matrix .[ie. " SECOND DERIVATIVES (NOT SYMMETRIZED)" and " SECOND DERIVATIVES (SYMMETRYZED)"].

Doubt: in OUTCAR file i can see only, 6 digit decimals for this matrix. How can I display an arbitrary number of significant figures in OUTCAR for this item - WITHOUT ANY RECOMPILING OF THE CODE ?

Perhaps this could also be relevant, How can i extend this requirement to other output result, say: POSITION?

Hope somebody can give an answer ...

Thank you very much

Krishna Mohan G P
THEOR CHEM
University of Leiden

#2 Post by **admin** » Wed Oct 08, 2008 12:15 pm

to write the output in a different format, you have to change the corresponding format (F12.6) in the write statement (finite_diff.F, subroutine print_second_deriv) and recompile vasp, there is no other way to do this.