[FPLO] WARNING in MODULE DENSITY(density_analysis):
luxiaohua_525 at 163.com
Fri Mar 12 13:54:14 CET 2010
Hi , my dear friends . i am sorry to bother you again.
I try to do electronic and magnetic properties of Co3V2O8. for paramagnetic. when I calculate it. +error file shows:
WARNING in MODULE DENSITY(density_analysis):
Total iteration step: 1
Total ionicity deviates to much from zero !
Check the calculation!
WARNING in MODULE MOLPOT(molpottogrid):
Numerical inaccuracy in vxc/exc calculation!
But I check input file carefully. it is right. I don't understand what's wrong? which will lead to seriously error for out?
thank you again!
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the fplo-users