[Pw_forum] DCC correction to electrostatic potential

[lan haiping]

Dear All,

  I did test calculations on DCC correction implemented in CVS version.
I came to  problems when i examine the results of electrostatic potential.
Would you please give me some hints ?
My test calculation is a CNT (10,10)  system,  and the setting for
DCC correction is
        which_compensation ='dcc',
        ecutcoarse = 100.0,
        n_charge_compensation= 5,
        nlev = 4,
        whichbc(1)= 0, whichbc(2)=0,
        whichbc(3)=1,
But the final fermi energy i obtained is -3.99 eV, which is not consistent
with
previous report on workfunction of CNTs(about 4.6 eV ).

Best,
Hai-Ping


-- 
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping at gmail.com, hplan at pku.edu.cn
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