Hello all,
I am trying to calculate the phonon dispersion of a monolayer MXene
structure, Ti3C2O2. My input files roughly follow the recipe laid out in
the following publication: *Phys. Chem. Chem. Phys., 2015, 17, 9997--10003*,
with the exception that I am trying to use Perturbation theory rather
Please provide an example in support of your claim
Paolo
On Tue, Nov 14, 2017 at 9:22 AM, Malte Sachs <
malte.sa...@chemie.uni-marburg.de> wrote:
> Hello everyone,
>
> I have started to test scf calculations with HSE hybrid functionals using
> QE 6.2 which should have the ACE algorithm by defaul
Ok... Then the problem might be with the environment or something.
I will contact my HPC admin.
Thank you so much Dr. Andrea.
On Mon, Nov 13, 2017 at 5:06 PM, Andrea Ferretti wrote:
>
> Dear Bhushan,
>
> I've re-run your scf+nscf using both qe-6.0 and 6.2 and both result in the
> same amount o
Hi,
It might be because you have not geometry optimized your system completely.
I recommend you to run a relax calculation with following parameters changed,
they might seem overkill but they work:
in CONTROL
etot_conv_thr = 1.0D-6,
forc_conv_thr = 1.0D-5,
in
Hello All,
I am trying to calculate the phonons for monolayer phosphorene and I used
5*5*1 q points. And 10*10*1 k points in the scf calculations.
After calculating the force constants from q2r.x, when I run matdyn.x i get
the following error.
*Error in routine frc_blk (1): wrong total_wei
Hi,
It might be because you have not geometry optimized your system completely.
I recommend you to run a relax calculation with following parameters changed,
they might seem overkill but they work:
in CONTROL
etot_conv_thr = 1.0D-6,
forc_conv_thr = 1.0D-5,
in
Hello Punit
In you are input, in the control section, you are setting restart_mode
variable to "restart", which assumes that you had run a first
calculation and this new one should restart upon the previous results.
For this reason the program tries to read the the older calculation data
f
Hello,
> K_POINTS automatic
> 27 27 3 0 0 0
If I understand correctly your material is a monolayer, in this case I
would not use more than one k-point in the z direction, as there isn't
interaction between periodic copies
Also, if your material has a Dirac cone or similar feature in the
ele
Dear Gautam,
Try to open the file PW/src/wsweight.f90 and change the value of
parameter nx from 2 to 3, or maybe increase eps to 1.d-5
parameter (eps=1.0d-6,nx=2)
then recompile pw and ph.
If this does not work, please provide a full input/output and dynamical
matrix files so we can have a lo
It is something that occasionally happens with low-dimensional materials (I
never managed to figure out why)
Paolo
On Sun, Nov 19, 2017 at 7:45 PM, Gautam Gaddemane
wrote:
> Hello All,
> I am trying to calculate the phonons for monolayer phosphorene and I used
> 5*5*1 q points. And 10*10*1 k po
The last part of this message:
https://www.mail-archive.com/pw_forum@pwscf.org/msg33028.html
may be of interest for you. I also remember hard-to-converge phonons with
some pseudopotentials, both ultrasoft (notably old Vanderbilt USPP) and
norm-conserving (N and O may be very hard)
Paolo
On Thu, N
Thank you Lorenzo.
GAUTAM GADDEMANE
DEPARTMENT OF MATERIALS SCIENCE AND ENGINEERING
UNIVERSITY OF TEXAS AT DALLAS
On Mon, Nov 20, 2017 at 5:58 AM, Lorenzo Paulatto wrote:
> Dear Gautam,
> Try to open the file PW/src/wsweight.f90 and change the value of
> parameter nx from 2 to 3, or maybe incre
Dear Francesco,
to follow up on Paolo's advice, I would do this:
1) freeze the molecule - i.e. do not relax it.
2) tighten the 2 thresholds a lot - conv_thr
and tr2_ph (i.e. make them smaller by one order of magnitude, two, etc...).
3) use sssp pseudos: http://materialscloud.org/sssp/
The
Dear All,
I want to calculate the magnetization along z-axis in a Chromium droped
graphene system. There are two elements in the system: Cr and C. Here attatched
the spin related part of input file:
=
&system
ibrav=12,
celldm(1)=27.886706758, ce
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