On Tue, Mar 8, 2022 at 10:00 PM Gerson J. Ferreira
wrote:
>
> I'm sorry, but it works with SOC as well. This is just a basic change of
> basis in group theory notation, it does not matter if we are dealing with
> single group or double group. Two representations are equivalent if they are
> rel
Dear Sir Lorenzo,
Thank you.
So basically, the correct way to tackle my problem is
1. Do VCA for example in GaAs_(0.9)Sb_(0.1).
2. Proceed with pw.x, ph.x and d3q x calculation
3. Consider mass disorder in As and Sb in input.TK by setting
isotopic_disorder=.true.
This is now correct right?
Tha
A quick glance at the code seems to indicate that
cell_dofree='ibrav+something' is implemented only for BFGS minimization,
not for variable-cell molecular dynamics
Paolo
On Mon, Mar 7, 2022 at 5:14 PM Tianhua Wang via users <
users@lists.quantum-espresso.org> wrote:
> Dear Quantum ESPRESSO deve
Hello Kenneth,
a very important factor in the thermal conductivity of such a compound would be
the mass disorder of the B and C phase. This effect is not included in the
simple calculation that you are doing.
The simple possible way to tackle this problem, and one that is actually
implemented in
Btw, I can reproduce this behaviour with the Silicon sample scf input
from PW/examples/example01/.
Roman
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Dear qe and d3q experts,
I have a clarification with the d3q for thermal conductivity.
Supposed I have a system i.e., A2B1-xCx where A,B and C are atoms of a
material and I did a VCA for this atom for x=0.2.
I then do a pw.x, then a ph.x then a d3q.x calculation to get the thermal
k. Is it corre
Hi Paolo,
thank you for your quick answer!
No, both results are reasonable, and qualitatively the same: high values
match with high values, low values with low values, no additional or
missing features. It's just that they are quantitatively different, i.e.
v.7.0 seems to give me higher value
Thank you all for so many hints!
Paolo’s suggestion seems to work, but besides BLAS_LIBS it is necessary to set
LAPACK_LIBS as well, the internal $(TOPDI$)…. lapack
lib is selected otherwise.
Now things seem to work (with exception of unresolved do to some link mismatch
of Intel MKL and PGI Ope
Is one of the two clearly wrong, and the other possibly right?
Unfortunately there is no test for elf.x that can be automatically checked.
As a result, elf.x is subject to quick decay from working to dysfunctional
mode
Paolo
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The error message indicates -lmkl_intel_lp64 failed to find
libmkl_intel_lp64.so file on the default library search path known by the
compiler.
How to fix that? You can either add the directory to the default search
path or specify the search path with -L${DIR}.
1. LDFLAGS=“-L${MKLROOT}/lib/intel64
LD_LIBRARY_PATH should only affect applications at runtime.
Any part of configure/makefile should not rely on it. Otherwise it is a
disaster.
I think QE configure doesn't depend on LD_LIBRARY_PATH and thus won't fix
anything.
Ye
===
Ye Luo, Ph.D.
Computational Science Division & Le
Hi everybody,
recently I used QE v.7.0 to recalculate the 3D electron localization
function (ELF) in a system I had already worked on with QE v.6.5, and
obtained quantitatively quite different results: e.g. for specific 2D
cuts I get differences in the range of 0 to 0.25 (for
ELF(v.7.0)-ELF(v
I'm sorry, but it works with SOC as well. This is just a basic change of
basis in group theory notation, it does not matter if we are dealing with
single group or double group. Two representations are equivalent if they
are related by an unitary transformation as A = U.B.U†, where A are the
represe
ok. Thanks for this tip! I'll compare the sym_band.f90 and
the sym_band_sub.f90 from thermo_pw and base my code on these.
--
Gerson J. Ferreira
Prof. Dr. @ InFis - UFU
--
gjferreira.wordpress.com
Institute of Physics
Federal University of Uberlândia, Braz
On Tue, Mar 8, 2022 at 11:10 AM Hongyi Zhao wrote:
>
> On Tue, Mar 8, 2022 at 1:16 AM Gerson J. Ferreira
> wrote:
> >
> > Thanks Hongyi, this SpaceGroupIrep seems quite interesting. But still, it
> > does not do what I need. At least, reading their documentation, I don't see
> > the feature I n
This (and similar definitions for later nvhpc versions) works for me with
Intel 2020 MKL. No need to follow the suggestion in the two last lines: I
fixed configure some time ago. You may try it anyway.
Paolo
On Tue, Mar 8, 2022 at 1:15 PM Giovanni Cantele <
giovanni.cant...@spin.cnr.it> wrote:
>
On Tue, Mar 8, 2022 at 6:08 PM Gerson J. Ferreira
wrote:
>
> Yes, you are right. The first examples I gave above were 2x2 single group
> matrices, but for the numerical case I only had the spinful double group
> ready to show, but I guess it was clear enough for the discussion.
>
> Yes, I know w
Dear Pietro, I tried both, but it does not work.
My LD_LIBRARY_PATH after sourcing vars.sh is
/nfsexports/intel/oneapi/mkl/2021.1.1/env/../lib/intel64:/nfsexports/nvidia/hpc_sdk/Linux_x86_64/20.11/cuda/lib64:/nfsexports/nvidia/hpc_sdk/Linux_x86_64/20.11/compilers/lib:/nfsexports/nvidia/hpc_sdk/Lin
On Tue, Mar 8, 2022 at 12:47 PM Giovanni Cantele <
giovanni.cant...@spin.cnr.it> wrote:
However, if I try to run the above configure command adding
> LDFLAGS=“-L${MKLROOT}/lib/intel64 -lmkl_intel_ilp64 -lmkl_pgi_thread
> -lmkl_core -pgf90libs -mp -lpthread -lm -ldl”
> the configure stops finding t
dear Giovanni
you could try just adding the /.../mkl/lib/intel64/ to the LD_LIBRARY_PATH or
source of the /mkl//env/vars.sh script and then running the configure
script
Hope this solves your problem
greetings
Pietro
Da: users per conto di Giovanni
Cantele
Invi
Dear all,
I’m trying to configure the compilation of qe-7.0 on GPUs. I’m using the
following script to launch configure:
---
export VERSION=21.3
export VERSION=20.11
export CUDA_VERSION
Yes, you are right. The first examples I gave above were 2x2 single group
matrices, but for the numerical case I only had the spinful double group
ready to show, but I guess it was clear enough for the discussion.
Yes, I know what a non-symmorphic symmetry is. My python code calculates
the matrix
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