[QE-users] i have doubt

[Pietro Delugas]

Hi Yasmin

in &system you should specify the lattice constant of your cell

for example add

celldm(1) =  alat_in_bohr_units


atomic positions it is advised to specity units, in your case I guess 
coordinates are in alat units  so

ATOMIC_POSITIONS {alat}


and the units of CELL_PARAMETERS are almost surely not angstrom as you 
specified, most likely alat

so

CELL_PARAMETERS {alat}

the rest of the file looks fine though  ecutwfc is probably too  small 
and as you are using ultrasoft pseudos you should also  specify ecutrho 
and check the convergence of calculations with respect to these parameters.


Pietro

On 13/03/19 08:31, yasmin kani wrote:
> Hai, everyone i am working with quantum espresso. when i am working 
> there is  a  error .how can i solve the problem
>
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> users at lists.quantum-espresso.org
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