[QE-users] Si.scf

[wangzongyi at mail.ustc.edu.cn]

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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