Dear All,
I try to perform el-ph calculations using ph.x (current developer version) with
the input below, but the calculations stopped and exited just before the
initiation of electron-phonon interaction calculations. Is this a bug of
ph.x ? Any solution to this issue? I look forward to
Hi,
I obtain the following error (only in the gpu version) when I change my ONCV
pseudopotential to fully relativistic:
FIO-F-225/list-directed read/internal file/lexical error-- unknown token type.
In source file xmltools.f90, at line number 107
It seems to be due to the pseudopotential file
Dear all,
in case it can be of interest, we have 2 positions at EPFL on data
analytics, data integration, and simulation/machine-learning workflows -
QE experience would be particularly precious. All info on applications
(deadline Nov 6) at the link below.
nicola
>From the ATOMPAW side,I will be very happy to adjust the output for
Quantum Espresso as necessary to accommodate any new UPF formatting.
Thanks, Natalie
N. A. W. Holzwarth email:
nata...@wfu.edu
Department of Physics
On Thu, Oct 22, 2020 at 5:16 PM Sergey Lisenkov wrote:
I encountered a problem with my PAW pseudopotentials from ATOMPAW:
>
> mismatch mesh
>
> that comes from upflib/read_upf_new.f90
>
> I checked my UPF file and I see that meshes are different in some places
> of the file, however v.6.6 is OK
Dear all, I noticed that in developing version of QE several bugs related to DFT+U were fixed so I tried to use the latest snapshot. However, I encountered a problem with my PAW pseudopotentials from ATOMPAW: mismatch mesh that comes from upflib/read_upf_new.f90 I checked my UPF file and I see
On Thu, Oct 22, 2020 at 4:36 PM lorenzo bastonero <
lorenzo.baston...@edu.unito.it> wrote:
> I need to calculate several bands (i.e. 8000) for GW calculations.
it's not "several bands", it's "a lot of bands". QE is not optimized for
such a case (and I don't think it will ever be).
The printout
Hi,
I’m currently running on Marconi100 nscf calculations (qe v 6.6) for the
interface of two monolayers (which I already studied separately and got no
issues).
I need to calculate several bands (i.e. 8000) for GW calculations. Running on 2
nodes with npool 2, the dynamical RAM per process is
Dear all
I am so sorry for this trivial question.
I am using the quantum Espresso.6.4 (turbo_laczos.x program) for studying
the optical properties of graphene quantum dots. Is the list of functionals
available for PWscf on the QE home page include B3LYP hybrid potentials.
Also , what is the
On Thu, Oct 22, 2020 at 6:23 PM Timrov Iurii wrote:
>
> > Is it possiable for me to iterate on the result of the first solution
> > to achieve more precise results?
>
> I do not understand your question.
Sorry for my unclear/erroneous/misleading description.
You said the following,
> The
Thanks a lot Dr. Antoine Jay for your help.
I've went through your paper, r-ART is by far more faster & precise than NEB, i
will try it.
On Wednesday, October 21, 2020, 11:48:33 PM GMT+4, Antoine Jay
wrote:
Dear Omar,
After your pre-converged step, you can copy all the intermediate
> Is it possiable for me to iterate on the result of the first solution
> to achieve more precise results?
I do not understand your question.
Please do not forget to add your affiliation.
Iurii
--
Dr. Iurii TIMROV
Postdoctoral Researcher
STI - IMX - THEOS and NCCR - MARVEL
Swiss Federal
On Thu, Oct 22, 2020 at 4:41 PM Timrov Iurii wrote:
>
> Dear Mohammad,
>
>
> > Is it related to the diagonalization algorithm?
>
>
> No
>
>
> The problem is in the postprocessing step of the HP calculation. In your
> calculation you perturbed only one Ni atom, and then the HP code tries to
>
sorry I thought the execution of PW went fine.
It seems you have compiled the program for serial execution and then
linked to parallel libraries.
you should configure for parallel execution and recompile the codes.
if it doesn't work, could you send me the make.inc file for checking ?
Dear Mohammad,
> Is it related to the diagonalization algorithm?
No
The problem is in the postprocessing step of the HP calculation. In your
calculation you perturbed only one Ni atom, and then the HP code tries to
reconstruct the whole response matrix chi [see Eq. (21) in PRB 98, 085127
On Thu, Oct 22, 2020 at 10:17 AM Thanh-Nam Huynh
wrote:
> When I set OMP_NUM_THREADS=64 and ran
> mpirun -np 2 ...
> in the output, the first lines were printed out twice.
>
Meanwhile, when I set OMP_NUM_THREADS=1 and ran
> mpirun -np 40 ...
> every line was printed out 40 times in the output
Dear Pietro and Marcelo Albuquerque,
I followed your instructions and the job has done greatly. However. there
is something weird in the output file. When I set OMP_NUM_THREADS=64 and ran
mpirun -np 2 ...
in the output, the first lines were printed out twice.
Meanwhile, when I set
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