Hi Mostaffa
To close the loop here, I appreciate your response, though I am familiar with
the Modern Theory and agree that the dipole from any particular cell is not
useful in isolation. However, the calculated dipole numbers should not jump
from e.g. -10 to +5 in the last iteration as the
My question is: how far can you trust the overall accuracy of a numerical dft
calculation to that extreme limit? SB
___
Stefano Baroni, Trieste -- http://stefano.baroni.me
> On 26 Jan 2021, at 18:24, Zahra Khatibi wrote:
>
>
> Dear all,
>
>
> I am currency using ncsf calculation to
You can definitely use libxc, but with version 5.0.0 you need to pay
attention to the f03 interfaces, which have been removed and then restored
after v5.0.0. In the user guide in doc folder, in the section 'libxc
library' you will find everything you need to know, especially in the 'note
for libxc
Dear QE Users
I have a problem with spn files. I prepared calculations with various version
of QE (6.6, 6.5, 6.2.1) with p2wannier90 and wannier90 (version 3.1).
Everything seems to be ok, expect, when I run postwannier90 app I got error:
* Energy bands in eV, coloured by SHC
* Berry
Dear Fabrizio,
I am compiling with libxc 5.0.0, which I installed previously. But
because the first attempt was not successful, I used the followig
recipe, that I found sometime ago:
- run configure without any libxc flag
- go to the make.inc file and, by following the comments inside, add
Hello,
are you compiling with libxc? Which version?
Fabrizio
On Tue, Jan 26, 2021 at 6:39 PM José Carlos Conesa Cegarra <
jccon...@icp.csic.es> wrote:
> Dear all,
>
> I tried compiling qe-6.7. The compilation fails with a number of
> messages like these:
>
> funct.f90(40): error #7002: Error in
Dear all,
I tried compiling qe-6.7. The compilation fails with a number of
messages like these:
funct.f90(40): error #7002: Error in opening the compiled module file.
Check INCLUDE paths. [XC_F03_LIB_M]
USE xc_f03_lib_m
--^
funct.f90(424): error #6457: This derived type name has
Dear all,
I am currency using ncsf calculation to produce band dispersion. I need to
generate high precision eigenvalues, e.g. as small as 0.01 meV. I managed
to increase the number of decimal digits shown after the decimal point in
the standard output by modifying subroutine
Hello,
My system is an organic molecular crystal (atoms C, H, N, O). The cutoff is
chosen so there is 2 meV/atom error for SCF energy. The k-point grid 3x2x3
(off-centered) yields perfectly converged SCF energy. But to get faster with
the vc-relax, I lowered it to 2x1x2 (off-centered), which
Dear Pietro,
Thank you very much for the fast answer, it was very useful.
Best regards,
Sandra
-Original Message-
From: users [mailto:users-boun...@lists.quantum-espresso.org] On Behalf Of
Pietro Bonfa'
Sent: Tuesday, January 26, 2021 2:14 PM
To: users@lists.quantum-espresso.org
Dear Sandra,
unfortunately PW still doesn't predict the amount of GPU memory to be
used during the simulation, but the estimate for RAM is also a good
guess for the GPU memory.
The error message that you see is actually a failed allocation on the
GPU side, not on the RAM.
Even if you had
Dear Community,
I have compiled Quantum ESPRESSO (Program PWSCF v.6.7MaX) for GPU acceleration
(hybrid MPI/OpenMP) with the next options:
module load compiler/intel/2020.1
module load hpc_sdk/20.9
./configure F90=pgf90 CC=pgcc MPIF90=mpif90
Please see
PHonon/examples/GRID_example
and
PHonon/examples/GRID_recover_example
regards
LP
--
Lorenzo Paulatto - Paris
On Jan 26 2021, at 7:48 am, Бунтов Евгений Александрович
wrote:
>
> Dear all,
>
>
> I try to calculate Raman frequencies for a 64-atom slab with ph.x in QE
> v.6.4.1.
> I had
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