[QE-users] Too few bands

[Laurent Pizzagalli]

Use 'pw.x -nd 1'  to run your calculation
I think that you should read the documentation...


On 16/02/2024 13:00, wangzongyi via users wrote:
> Dear all
> Thank you for your help, after revise my scf.in file, I am facing 
> another problem, the program told me that I have too few bands:
> Error in routine check_para_diag (4):
>      Too few bands for required ndiag
> what should I do.
> This is my Si.scf.in file
> &CONTROL
> calculation='scf',
> restart_mode='from_scratch',
> prefix='si',
> pseudo_dir='./'
> outdir='../tmp/',
> /
> &SYSTEM
> ibrav=2,
> celldm(1)=10.2625,
> nat=2,
> ntyp=1,
> ecutwfc=60.0,
> ecutrho=720.0,
> /
> &ELECTRONS
> mixing_beta=0.7,
> conv_thr=1d-8
> /
> ATOMIC_SPECIES
> Si 28.0855 Si.pbe-n-rrkjus_psl.1.0.0.UPF
> ATOMIC_POSITIONS alat
> Si  0.00  0.00  0.00
> Si  0.25  0.25  0.25
> K_POINTS automatic
> 4 4 4 1 1 1
>
> Thank you for your help
>
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