[QE-users] Too few bands

[Giovanni Cantele]

Hi,

it could be worth signing messages with name and affiliation.

There are many checks in QE at runtime, that print quite self-explanatory
errors, the one you mention is an example, it seems.

The reason why pw.x seems to complain is that you're trying to parallelize
the code using -ndiag, but the number of bands to be computed is
small and so this parallelization cannot be done.
Remove the -ndiag or make it to be followed by 1 and it should work.

I suggest to read documentation and follow the tutorials, before using
features you're not yet aware of.
Giovanni

-- 

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cantele at spin.cnr.it <giovanni.cantele at spin.cnr.it>
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: https://sites.google.com/view/giovanni-cantele/home


Il giorno ven 16 feb 2024 alle ore 13:00 wangzongyi via users <
users at lists.quantum-espresso.org> ha scritto:

> 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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