The ABINIT Users Mailing List ( CLOSED )

[farah marsusi <fmarsusi@yahoo.com>]

Dear users:

In order to compute affinity of CH, I made an in put file for computing total energy of neutral and negative charged CH and then subtract them :  E(CH)-E(CH)^-  ,but the result is not correct( about 3ev) and differs from experiment(1.1 ev) .Is there any one tell me what is my mistake?

Here is my in put file for CH ^-  and CH  after convergence test :

 

ndtset  2

acell 10 10 10

ecut  12

ionmov  2

ntypat  2

natom  2

xangst    

          0.000000    0.000000    0.158311

          0.000000    0.000000   -0.949865

ixc  11

 

charge1   0           # neutral particle

nband1  5

occ1   2 2 1 0 0

 

charge2    -1          # charged particle

nband2  5

occ2   2 2 1 1 0

 

typat  1 2

znucl  6 1

nkpt  1

toldfe  5.0d-8

 

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