Hello,
I’ve been trying to conduct a spin polarized, SOC, band calculation for the fcc
Heusler Co2TiGe and am then planning on using these results to compute the
Berry curvature using wannier90. However, while I have been able to be
successfully run the scf calculation just fine, I’ve been having issues with
achieving convergence in the band calculations.
The error message I get is:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine c_bands (1):
too many bands are not converged
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
I’ve checked the structure that I use multiple times using various
visualization software. The magnetization per unit cell I’m getting is close
with what has been obtained in experimental measurements, however, I’m unclear
as to what parameters I should adjust to achieve convergence in the non-sc part
of the calculations.
Here is my input file. The cutoff parameters, magnetization and electronic
parameters were chosen by use of the
https://materialscloud.org/work/tools/qeinputgenerator tool:
&CONTROL
calculation = 'bands'
outdir = './'
prefix = 'Co2TiGe'
pseudo_dir = './'
verbosity = 'high'
/
&SYSTEM
degauss = 1.4699723600d-02
ecutrho = 1.0800000000d+03
ecutwfc = 9.0000000000d+01
ibrav = 2
nat = 4
nbnd = 10
lspinorb = .true.
noncolin = .true.
nspin = 4
ntyp = 3
celldm(1) = 11.0171
occupations = 'smearing'
smearing = 'cold'
starting_magnetization(1) = 2.9411764706d-01
starting_magnetization(2) = 1.0000000000d-01
starting_magnetization(3) = 4.1666666667d-01
/
&ELECTRONS
conv_thr = 3.2000000000d-09
electron_maxstep = 80
mixing_beta = 4.0000000000d-01
/
ATOMIC_SPECIES
Co 58.9332 Co.rel-pbesol-spn-rrkjus_psl.0.3.1.UPF
Ge 72.61 Ge.rel-pbesol-dn-rrkjus_psl.1.0.0.UPF
Ti 47.88 Ti.rel-pbesol-spn-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
Ti 0.0000000000 0.00000000000.0000000000
Co -0.2500000000 0.7500000000 -0.2500000000
Co -0.7500000000 2.2500000000 -0.7500000000
Ge 0.5000000000 0.5000000000 -0.5000000000
K_POINTS {crystal_b}
6
0.50 0.00 0.50 30 !X
0.00 0.00 0.00 30 !G
0.50 0.50 0.50 30 !L
0.50 0.25 0.75 30 !W
0.375 0.375 0.75 30 !K
0.00 0.00 0.00 30 !G
Thanks,
Rishi Bhandia
PhD student
Johns Hopkins University
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
