Dear Hooman,
You need to put Mn1 and Mn2 first in the atomic list and then the remaining
atoms, like this:
ATOMIC_POSITIONS {crystal}
Mn1 0.0 0.0 0.0
Mn1 0.5 0.5 0.0
Mn2 -0.0 0.5 -0.0
Mn2
On Fri, Feb 21, 2020 at 8:45 PM Hooman Yaghoobnejad Asl
wrote:
> " WARNING! All Hubbard atoms must be listed first in the
> ATOMIC_POSITIONS card of PWscf
> Stopping..."
> Any hint to show me what I'm doing wrong is highly appreciated.
>
hint: read the above message. It tells you exact
Dear users,
Please find the attached input files which I want to run using thermo_pw.
After making the three input files, I tried running the file using the
command:
"mpirun -np 8 -machinefile h1 /apps/codes/qe/6.4/bin/thermo_pw.x <
cao.mur_lc_t.in > cao.mur_lc_t.out"
Doing this, the following fil
Sorry, it was the ordering of atoms! Thanks for the hint.
On Sat, Feb 22, 2020, 5:32 AM Paolo Giannozzi wrote:
> On Fri, Feb 21, 2020 at 8:45 PM Hooman Yaghoobnejad Asl
> wrote:
>
>
>> " WARNING! All Hubbard atoms must be listed first in the
>> ATOMIC_POSITIONS card of PWscf
>> Stoppin
