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
CONTCAR and CHGCAR fractional coordinate mismatch
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zhangyg
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CONTCAR and CHGCAR fractional coordinate mismatch
Last edited by zhangyg on Tue Sep 15, 2009 6:05 am, edited 1 time in total.
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admin
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CONTCAR and CHGCAR fractional coordinate mismatch
this should not happen. Please check if you really compare files of the same run.
Last edited by admin on Mon Oct 12, 2009 10:37 am, edited 1 time in total.