Are you using the released 6.8 version?
On Thu, Oct 28, 2021 at 4:46 AM Jibiao Li wrote:
> Dear All,
>
> I am using a workstation with one API environment (2021.3) for intel
> fortran compiler and mpi library. I tried to compile QE 6.8 on it but
> catastrophic errors appeared:
> Have any idea to
Sir,
I tried coupling using cmake.
Versions used: Lammps - 31Aug2021 and QE version - 6.6
The following steps were followed and errors encountered.
1. Goto Lammps-31-Aug-2021 folder: used commands:
mkdir build-qmmm
cd build-qmmm
cmake -C …/cmake/presets/basic.cmake -D PKG_QMMM=yes
-D BUILD
Dear All,
I am using a workstation with one API environment (2021.3) for intel fortran
compiler and mpi library. I tried to compile QE 6.8 on it but
catastrophic errors appeared:
Have any idea to resolve this problem?
...
test_memcpy_async.f90(401): error #6285: There is no matching specif
Dear Iurii,
the problem was the 'eels' flag. It should be set to .TRUE., which was missing
in my input. The "chi" and "eps" files were correctly produced.
One more thing: I just want to make sure that to get the absorption spectrum
using EELS , we have to set any one of the qs in the eels in
Could you try to run with Quantum ESPRESSO v6.8? Are you sure that calculations
using pw.x and turbo_eels.x finished successfully? If yes, could you share your
input and output files using Google Drive?
HTH
Iurii
--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materia
Dear all,
I am using the turbo_wwls.x and turbo_spectrum.x to obtain the absorption of a
structure I have. I have successfully run the pw.x and the turbo_ells.x
executables. However, when running the turbo_spectrum.x , I have obtained the
following error:
Dear researchers??
Hello, everyone. Let me ask you a question about EPW.
First??this is the pw, EPW version and phonon version I use??
Program PWSCF v.6.8 starts on 19Oct2021 at 10:47:42
Program EPW v.5.4 starts on 19Oct2021 at 10:41:49
Program PHONON v.6.8 starts on 19Oct2021 at 10:42:21
Dear Sir,
I did a vc-relax calculation once to obtain the equilibrium parameters at
zero pressure. Will surely try the way you suggested. But is it possible to
compute E(V), if yes, then how should I be varying the lattice parameters
A, B and C? Attached below is my input file.
Regards.
On Wed, Oc
Thank you. It helped.
On Wed, Oct 27, 2021 at 3:35 PM Davide Ceresoli
wrote:
> Dear Pooya Vyas,
> for perovskites, it is customary to report the volume per
> unit formula, in order to compare different polymorphs.
> The Pbnm, Pnma etc... have 4 unit formula. Pm-3m has 1 unit
> formula, etc...
>
Instead of doing a constant volume relaxation (calculation='relax'),
do a constant pressure relaxation (calculation='vc-relax', press=).
This way you will obtain E(V) where E=E(P), V=V(P) and the enthalpy
H(P) = E(P) + P*V(P).
HTH.
D.
On 10/27/21 11:05 AM, Pooja Vyas wrote:
Dear users,
I
Dear Pooya Vyas,
for perovskites, it is customary to report the volume per
unit formula, in order to compare different polymorphs.
The Pbnm, Pnma etc... have 4 unit formula. Pm-3m has 1 unit
formula, etc...
Best.
D.C.
On 10/26/21 12:19 PM, Pooja Vyas wrote:
Then according to it, shouldn't I be
Dear users,
I have obtained equilibrium parameters for my orthorhombic system which has
ibrav=8 and lattice constants A, B and C in Angstroms. Now, I need energy
vs. lattice constant curve, for which I require to change the lattice
constant. For a cubic system only 'a' is used and hence only 'a' us
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