[Pw_forum] Lattice constant from hgh pp

[Dhara Raval]

Dear all,

             my name is  Dhara i'm M.Phil student from gujarat university
,India and working with qe-6.1. I already optimized ecut and K-point for my
system ErCu. The lattice constant that i get 4.595 a.u. which is very low
compare to experimental value  6.481760 a.u. why that happaning ????


my input script as under,


 &control
    calculation = 'scf'
    prefix='ErCu'
    pseudo_dir = '$PSEUDO_DIR/'
    outdir= '$TMP_DIR/'

 /
 &system
    ibrav= 1
    celldm(1)= $e
    nat= 2
    ntyp= 2
    ecutwfc = 370
    occupations= 'smearing'
    smearing= 'Gauss'
    degauss= 0.02

 /
 &electrons

    mixing_beta = 0.7
 /
ATOMIC_SPECIES
Er 167.259  Er.pz-sp-hgh.UPF
Cu 63.55    Cu.pz-hgh.UPF

ATOMIC_POSITIONS {crystal}
Er 0.00 0.00 0.00
Cu 0.50 0.50 0.50

K_POINTS {automatic}
12 12 12 1 1 1



please kindly reply me as soon as possible
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