Dear All,
I am getting following error during Raman spectroscopy calculation in
QE-6.4.1,
forrtl: severe (24): end-of-file during read, unit 40, file
/home2/soumya/qe-6.3/TEST/122/Ba22_prim/raman/RAMAN/./122.a2Fsave
Error occurs when I use electron_phonon = 'interpolated' but
i have perturbed the molecule with the 3 surface atoms. Also i tried 9 surface
atoms connected to it (currently running), however i got the same negative
frequencies. Does the frequencies, shown below, have the same order of
perturbed atoms ? i.e. the ( 1 - 1) correspond to the first atom,
Hello all, I tried to use DFT+U with SG15 pseudopotentials (from SG15 library, 2020 version). First element in my structure is "Mn". I immediately got this error message: %% Error in routine offset_atom_wfc (1):
Hi,
I got a segmentation fault when I tried to parallelize over k-points using
localization_thr > 0 when they are specified in crystal. Works fine with
automatic. Is this the expected behavior?
Here is an input file for reproducing. I tried -nk 2 in both cases, -nk 4 gives
an error even with
Dear Giuseppe,
Thank you for your comment!
> In principle you are right, but if you try to compute, e.g., formation
> heats or formation energy of defects by using different U values (I
> did it long time ago in the case of TiO2 related studies for metallic
> Ti, for TiO2, for Ti2O3) you fall
Dear Iurii
In principle you are right, but if you try to compute, e.g., formation
heats or formation energy of defects by using different U values (I
did it long time ago in the case of TiO2 related studies for metallic
Ti, for TiO2, for Ti2O3) you fall sometimes very far from experimental
Dear Malte,
This is not an easy question. Let me express my opinion.
> I read many times in papers that I should not compare total energies of
> DFT+U calculations with different U values.
Can you give some references please?
Well the problem is that in literature often people still use
Very insightful ideas , i will try it , then i will let you know the results
Sent from Yahoo Mail for iPhone
On Thursday, October 29, 2020, 3:52 PM, Tamas Karpati
wrote:
Dear Omer,
Very well, your simulation completes successfully.
Negative (ie. imaginary) eigenvalues indicate for
Dear Yogesh,
I assume you are trying to use PSLibrary ultrasoft PPs.
The one you've listed is spdn, meaning no 4f in valence.
PSLibrary's lanthanides with 4f (spdfn) require crazy high plane wave
cutoffs.
As long as you are using +U anyway, I recommend Topsakal's PAWs.
Dear Dr. Tamasi tried "nogg", and it does work. However, the frequencies are
negative for the perturbed molecule atoms (HS) . I only perturbed the
molecule.Given that the molecule is stable, i.e. not a transition state.Below
are the output & input files:
output:
Mode symmetry, C_1 (1)
Dear Malte
I suppose that, as a trivial rule of thumb, if U values are not so
different then you can use some average value for all systems.
HTH
Giuseppe
Quoting Malte Sachs :
Dear all,
I read many times in papers that I should not compare total energies
of DFT+U calculations with
Dear all,
I read many times in papers that I should not compare total energies of
DFT+U calculations with different U values. What should I do in case of
complex hull calculations of a phase diagram? With QE it is now possible
to calculate the U values for each composition by the hp.x code.
Thank you very much for this valuable information.
I wanted to know how do I know in what orbital how much U parameter I
should provide.
In QE, there's only one option of Hubbard_U and not any orbital specific
data. But in other programs like SIESTA, I had to put U and J value for
each orbital,
Dear Omer,
Very well, your simulation completes successfully.
Negative (ie. imaginary) eigenvalues indicate for all-atom
perturbations that your system is not in a local minimum conformation.
In such an overlimited situation, however, these numbers are probably
meaningless. To see what is behind,
Dear all,
I gave my contribution (which is below) to this topic yesterday, but
unintentionally I forgot to set the subject properly.
I apologize for that.
Bests,
* Marcelo Albuquerque*
* Ph.D. Student*
* Physics Institute*
*Universidade Federal Fluminense (UFF)*
*
Hi Sitangshu,
Indeed the syntax is incorrect as Paolo said. You missed a “-L” in the LIBS
It should be:
./configure CC=pgcc F77=pgf90 FC=pgf90 F90=pgf90 MPIF90=mpif90
--with-cuda=/usr/local/cuda/bin --with-cuda-runtime=9.2 --with-cuda-cc=70
--enable-openmp LIBS=-L/usr/local/cuda/lib64/stubs/
did you try nogg=.true. ?
if not, i suggest you to apply the minimum necessary amount of
parameters in your input file.
On Wed, Oct 28, 2020 at 3:14 PM Omer Mutasim wrote:
>
> I just tried but i got the following error message:
>
> "
> Error in routine phq_readin (1):
> gamma_gamma
You run
> ./install/configure CC=pgcc F77=pgf90 FC=pgf90 F90=pgf90 MPIF90=mpif90
--with-cuda=/usr/local/cuda --with-cuda-runtime=9.2 --with-cuda-cc=70
--enable-openmp LIBS=/usr/local/cuda/lib64/stubs/
but LIBS should point to a library, not to a directory
On Thu, Oct 29, 2020 at 6:44 AM
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