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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_______________________________________________
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
