I changed the value and it's running now. Thank you!
On Sat 25 Sep, 2021, 4:05 PM Paolo Giannozzi, wrote:
> On Fri, Sep 24, 2021 at 10:18 PM Shaona Bose <
> shaona.b...@kgpian.iitkgp.ac.in> wrote:
>
> ecutwfc = 4.0424258546d+00
>>
>
> 4 Ry is an extremely
Dear QE Users,
I have doped a 3X2X3 supercell of the compound CsPbI3 with one Cu atom. My
input file looks like this:
&CONTROL
calculation = 'vc-relax'
etot_conv_thr = 9.00d-04
forc_conv_thr = 1.00d-04
outdir = './outdir'
prefix = 'basic'
pseudo_dir = './'
nstep
