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,
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
