[Pw_forum] SIC-LDA and ZnO

[Paolo Giannozzi]

Self-interaction correction is implemented, for the case of a single
unpaired electron, only in the CP code

Paolo
On Thu, Feb 2, 2017 at 8:00 PM, Malmberg, Christopher Eric
<malmberc at oregonstate.edu> wrote:
> Dear forum users,
>
> I'm fairly new to quantum espresso, but I swear I have looked everywhere for
> an answer to my problem. I'm trying to do a band structure calculation of
> ZnO and use SIC-LDA that way it corrects the orbital energies of Zn and O to
> give a realistic bandgap. Unfortunately every time I run a job it gives me
> the error invalid sic_rloc with sic activated. I have tried a couple
> different values but It has not changed anything. If you see anything else
> wrong with my input file please let me know
>
>
> &CONTROL
>   calculation = 'bands' ,
>   restart_mode = 'from_scratch' ,
>   outdir = '.' ,
>   wfcdir = '.' ,
>   pseudo_dir = '.' ,
>   prefix = 'ZnO' ,
>   disk_io = 'high' ,
>   verbosity = 'high' ,
>  /
>
> &SYSTEM
>   ibrav = 4,
>   celldm(1) = 6.139719,
>   celldm(3) = 1.60265,
>   nat = 4,
>   ntyp = 2,
>   nspin = 2,
>   ecutwfc = 60 ,
>   ecutrho = 600 ,
>   nbnd = 26,
>   occupations = 'smearing' ,
>   degauss = 0.001 ,
>   smearing = 'marzari-vanderbilt' ,
>   tot_magnetization=1,
>   sic_alpha = 1.0,
>   sic_epsilon = 1.0,
>   sic = 'sic_mac',
>   force_pairing = .true.,
>  /
>
> &ELECTRONS
>   conv_thr = 1.D-10 ,
>   startingpot = 'atomic' ,
>   mixing_mode = 'plain' ,
>   mixing_beta = 0.01 ,
>   diagonalization = 'david' ,
> /
>
> &IONS
>   ion_dynamics = 'none',
>   ion_radius(1) = 0.88
>   ion_radius(2) = 1.26
>   sic_rloc = 1.00,
> /
>
> ATOMIC_SPECIES
>   Zn   65.38000  ZnO.pz-van_ak.UPF
>    O   15.99990  O.pz-van_ak.UPF
>
> ATOMIC_POSITIONS crystal
>   Zn      0.000000000    0.000000000    0.000000000
>   Zn      0.333340000    0.666670000    0.500000000
>    O      0.000000000    0.000000000    0.345000000
>    O      0.666670000    0.333340000    0.845000000
>
> K_POINTS (automatic)
> 18
> 0.00 0.00 0.00 !G
> -0.50 0.50 0.00 !M
>
> -0.50 0.50 0.00 !M
> -0.33 0.667 0.00 !K
>
> -0.33 0.667 0.00 !K
> 0.00 0.00 0.00 !G
>
> 0.00 0.00 0.00 !G
> 0.00 0.00 -0.50 !A
>
> 0.00 0.00 -0.50 !A
> -0.50 0.50 -0.50 !L
>
> -0.50 0.50 -0.50 !L
> -0.33 0.667 -0.50 !H
>
> -0.33 0.667 -0.50 !H
> 0.00 0.00 -0.50 !A
>
> -0.50 0.50 0.00 !L
> -0.50 0.50 -0.50 !M
>
> -0.33 0.667 0.00 !K
> -0.33 0.667 -0.500 !H
>
>
> Sincerely,
> Chris
> Oregon State
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222