This:
https://www.materialscloud.org/work/tools/qeinputgenerator
and reducing the mixing
On 30/11/2020 21:42, Sohail Ahmad via users wrote:
Dear QE users,
Please have a look at the scf file and suggest measures so as it could get
converge
&control
calculation = 'scf',
restart_mode = 'from_scratch',
prefix = 'NiCrSi',
pseudo_dir = '/home/sohail/pseudo',
outdir = './OUT',
/
&system
ibrav = 2, a = 19.4833805946, b = 19.4833805946, c = 19.4833805946, cosAB =
0.0, cosBC = 0.0, cosAC = 0.0,
nat = 3, ntyp = 3,
ecutwfc = 75,
ecutrho = 300,
nbnd = 25,
occupations = 'smearing', smearing = 'gaussian', degauss = 0.001,
/
&electrons
mixing_beta = 0.3,
conv_thr = 1.0d-9,
electron_maxstep = 999,
/
ATOMIC_SPECIES
Cr 51.99 Cr.pbe-sp-van.UPF
Si 28.08 Si.pbe-n-van.UPF
Ni 58.69 Ni.pbe-nd-rrkjus.UPF
ATOMIC_POSITIONS {alat}
Cr 0.00000000 0.00000000 0.00000000
Si 0.50000000 0.50000000 0.50000000
Ni 0.25000000 0.25000000 0.25000000
K_POINTS AUTOMATIC
16 16 16 0 0 0
---------------------------------------------------------------------
Sohail Ahmad
Department of Physics
King Khalid University
Saudi Arabia
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_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
