[QE-users] Si.scf

[Laurent Pizzagalli]

Dear ???

I believe you should write "ATOMIC_POSITIONS alat"  instead of 
"ATOMIC_POSITIONS(alat)"

HTH,

L.


On 16/02/2024 10:35, wangzongyi via users wrote:
> Dear all
> I am new to QE, I have just tried to test my first calculation file by 
> using QE6.6. However, the program broke down, I don't what happened, 
> could you please help me?
>
> my input file is
> &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
>
> and the pseudopotential I choose is Si.pbe-n-rrkjus_psl.1.0.0.UPF
>
> the final result is
>   Error in routine init_pos (1):
>      atomic position info missing
> and more information is in the following file.
>
> Could you please help me?
>
> Thank you very much
>
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