CONTCAR and CHGCAR fractional coordinate mismatch
Posted: Tue Sep 15, 2009 6:05 am
Dear Sir:
I runned a molecular dynamics simulations using vasp 4.6.34 and generated CONTCAR and CHGCAR at the end of the simulation. However, I found the fractional coordinates reported in these two files are different (at the third digit after the point). The fractional coordinates in CONTCAR are the same as the last-step XDATCAR. How does this happen?
Thanks a lot for your kind response.
zhangyg
I runned a molecular dynamics simulations using vasp 4.6.34 and generated CONTCAR and CHGCAR at the end of the simulation. However, I found the fractional coordinates reported in these two files are different (at the third digit after the point). The fractional coordinates in CONTCAR are the same as the last-step XDATCAR. How does this happen?
Thanks a lot for your kind response.
zhangyg