[Pw_forum] QUERY RELATED TO THE FERMI ENERGY?

[Dhara Raval]

Dear forum,


THANKS FOR YOUR VALUABLE TIME FOR MY QUERY...

I have face one query related to the Fermi energy...when i run the program
for band structure then SCF file generated and in this output file  Fermi
energy is 10.9937 eV... then after i run the Fermi surfaces program again
the SCF output Dat file generated also...in this SCF file i got the Fermi
energy is 6.6632 eVHow is this possible? it must be equal..

please give me your opinion on this query and any suggestion to solve the
problem.

thanks
Dhara raval
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[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 63.55Cu.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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