Hi there,
Your input is Q-CHEM, not QE. QCHEM snd QE are totally different.
Regards,
Nhan
On Fri., 4 Sep. 2020, 2:05 am Francesco Pietra,
wrote:
> Sorry for the confusion. Unfortunately AVOGADRO has no option to build the
> input for QE making a first attempt difficult. I am ORCA user and I
Hi all,
I am having a problem while restarting a phonon job with "recover =
.true.".
I have a supercell with 26 atoms.
I am calculating phonons by splitting a job on each q-points. Out of 6
q-points, all are done within the time limit of my cluster except one
(q-point_5).
For the interrupted q-
Sorry for the confusion. Unfortunately AVOGADRO has no option to build the
input for QE making a first attempt difficult. I am ORCA user and I
suspect a bug there with my molecules ("bond" breaking while OPT).
Therefore I wanted to try OPT+FREQ on another code.
On Thu, Sep 3, 2020 at 5:55 PM Gius
It looks like you're using the wrong code... :-D
Your input does not resemble at all a QE input.
HTH
Giuseppe
Quoting Francesco Pietra :
New to QE I am trying a geom optimization at low level.
INPUT
$rem
JOBTYPE Opt
EXCHANGE M062X
BASIS 3-21G
GUI=2
$end
$comment
Title
$end
$mo
New to QE I am trying a geom optimization at low level.
INPUT
$rem
JOBTYPE Opt
EXCHANGE M062X
BASIS 3-21G
GUI=2
$end
$comment
Title
$end
$molecule
1 1
C1.905400.47370 -0.07550
H2.25410 -1.41240 -0.86170
$end
JOB (SLUR
Dear QE Experts,
I am doing a spin polarised calculations. I have 3 types of atoms in my
system in which two I am taking as s spin polarised. During Wannier_ham.x
calculations, I am getting the wrong projection of the Wannier function for
one type of atom that is spin unpolarised. This thing is ha
Hi there, Stephen.
I do not know if I got your point, but the k-grid does not depend on the
atomic basis. It depends on the crystal lattice itself.
In QE you can define the Monkhorst-Pack k-point sampling by just setting
the option automatic after the card K_POINTS (
https://www.quantum-espresso.
