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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_______________________________________________
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
