[Pw_forum] about the output of projwfc.x

[wangqj1]

Dear All
     
     After I performing the consequent projwfc.x calculation,I am puzzled about the 
 
output as follows:
 
     Atom  O  1 total charge =   7.4091, s, p, d, f =   0.8321    6.5770  000000

    Atom Zn 1 total charge = 5.8953, s, p, d, f = 2.8952  0.0000  3.0001 

 

we know that the electron configuration of O is 1s2 2s2 2P4.and Zn is 4S2 

 

3d10 ,from the result of output we kown that the charge of S orbit of O is 

 

0.8321,but I don't know whether it is the value of 1s2 ,2s2 or the sum of 

 

1s2 and 2s2.About the s orbit of Zn ,the charge value is 2.8952,whether it 

 

is the value of 4S2 or the sum of 1s2,2s2,3s2.and 4s2 ?

 

sincerely

 

wang

 

XiangTan University
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