Hello friends,

i am performing bader charge analysis for methylcyclo hexane (MCH)/ceria system using quantum espresso. while performing analysis, the number of electrons generated in ACF.dat is not equal to ZVAL for MCH/ceria system. the number of electrons is halved the value of ZVAL for MCH. Could you please give suggestions to perform bader charge analysis correctly.?

More K. S. S. V. Prasad Reddy's questions See All
Similar questions and discussions