[QE-users] SIC function in CPV relaxation

[Xichen Hu]

Dear Developers,

I am trying to use self-interaction correction feature in cp.x package to do a relaxation task, but it seems like there are some functions which haven’t been implemented yet. The error message is

“Error in routine cp_writefile (1):

      force pairing not implemented
”
The main input file is as follows:
&control
    calculation='cp',
    restart_mode='from_scratch',
    nstep=20, iprint=20, isave=20,
    dt=5.0,
    ndr=50, ndw=51,
    prefix='sio2_Al-pbe'
    verbosity='medium'
    outdir = '.'
    pseudo_dir = '.'
/
&system
    ibrav=0,
    nat=72, ntyp=3, nspin=2,
    ecutwfc=30.0, ecutrho=150.0,
    nr1b=20, nr2b=20, nr3b=20,
    qcutz=150., q2sigma=2.0, ecfixed=16.0,
    sic_alpha = 1.d0,
    sic_epsilon = 1.0d0,
    sic = 'sic_mac',
    force_pairing = .true.,
    tot_magnetization = 1
/
&electrons
    electron_dynamics='cg',
    startingwfc='random', ampre=0.01,
    emass=700., emass_cutoff=3.,
/
&ions
    ion_dynamics='verlet',
    ion_radius(1)=1.0, ion_radius(2)=1.0,
/
…
I want to ask if I want to relax my system using SIC function, what should I do?

Best regards,


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