I want to calculate energy due to vacancy. I opened the following input
file in x-crysden.
calculation = 'scf',
prefix = '9.1334'
tstress= .true.
tprnfor= .true.
outdir = '/home/user/cao.oct/'
pseudo_dir = '/home/user/cao.oct/pseudo/'
/
ibrav = 2,
celldm(1) = 9.1334,
nat = 2,
ntyp = 2,
ecutwfc
I want to calculate energy due to vacancy. I opened the following input
file in x-crysden.
calculation = 'scf',
prefix = '9.1334'
tstress= .true.
tprnfor= .true.
outdir = '/home/user/cao.oct/'
pseudo_dir = '/home/user/cao.oct/pseudo/'
/
ibrav = 2,
celldm(1) = 9.1334,
nat = 2,
ntyp = 2,
ecutwfc
Happy New Year all.
I'm speccing up a new workstation to replace my old dual V1 Xeon system
that runs GPU-accelerated and non-accelerated QE-6.4.1 and 6.5. Recent
developments from AMD make the choice of platform more difficult than just
a few months ago for an office-based Linux/Windows
Dear Chris,
one more thing: all these options are just a first approximation.
Looking at the
STMpw tool you cited you'll see that there are more advanced option.
One step further would be including the STM tip, next could be the wave
function
matching ("Bardeen" in that tool), next would be
Thank you Dominik Sir,
Yesterday, I have seen that step-by-step explains from the link and
realised the mistake.
My input parameters "emaxpos, eopreg" was creating the problem.
Now I have a nice plots.
>From the attached file, you can see that trend of the plot is almost
similar.
Dear Rekha,
since I'm too late to check your input files I can only assume what the
problem is.
But what you're describing sounds like you have a system with a
non-vanishing dipole density. You can use the dipole correction of Quantum
ESPRESSO to get rid of the gradient of the electrostatic
