Thank you very much for reply. Today, downloading is OK.best regards
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1) rm -rf ${VASP_DIR}
2) wget qe-6.2.tar.gz
3) Compile and compute
;)
Well, my guess is that this is a cell - for example hexagonal - where
the k point grid better contain the Gamma point (or at least [0,0,k_z]
laterally), because otherwise the initial Monkhorst-Pack grid of k points
has
I think that if there are two unstable directions at the saddle point this
means there is another saddle point with a lower Activation energy nearby. Just
slide the neb downhill stefano
Sent from my Samsung Galaxy smartphone.
Original message From: Pascal Boulet
Date: 13/11/2
Hello,
My guess: you have to remove one of the imaginary frequencies (most probably
the smallest one) by following the corresponding eigenvector (=moving the atoms
accordingly). Then, you will have to make sure that the transition state
connects the reactants and products you are interested in.
I think I figured out the origin of the problem. Array "tetra" passed to
"qexml_read_occ" in line 2010 of routine PW/src/pw_restart.f90 is not
allocated. For obscure reasons, sometimes the code decides that unallocated
== not present (tetra is an optional variable) and continues. Tetrahedra
are all
Wrong mailing list? :-
Best
Giuseppe
Quoting pachineela rambabu :
> Hi,
>I am trying to run the bandstructure of Bi2Se3 with VASP5.4.1 compiled
> with wannier90-1.2. In INCAR file I added "LWANNIER90=.TRUE.. However I am
> getting the following error:
>
>
>
> KPOINTS: Kpoints for band s
Hi,
I am trying to run the bandstructure of Bi2Se3 with VASP5.4.1 compiled
with wannier90-1.2. In INCAR file I added "LWANNIER90=.TRUE.. However I am
getting the following error:
KPOINTS: Kpoints for band structure
interpolating k-points between supplied coordinates
k-points in reciproca
Dear all,
I have been using NEB to obtain the Delta E and phonon DOS at
begining/end/saddle point to properly evaluate the vibrationnal entropy
contribution in the transition state theory.
Commonly, one frequency in "negative" at the saddle point, the one that is
"responssible" of the transitio
Dear Bhushan,
I've re-run your scf+nscf using both qe-6.0 and 6.2 and both result in the
same amount of disk usage (about 1GB for scf and 23 GB for nscf), which
sounds reasonable given the size of the problem you are running (you have
relatively large cell*nkpt parameters)
take care
Andrea
Dear Jeames,
the fact that tetraheadra are used in the nscf run before dos.x seems to
resonate with a bug that has been pointed out recently:
https://www.mail-archive.com/pw_forum@pwscf.org/msg32918.html
that is mostly related to the use of QEXML fmt in 6.0 and 6.1.
QE-6.2, using by defaul
This question has been answered many times:
www.quantum-espresso.org/faq/phonons
Paolo
On Mon, Nov 13, 2017 at 9:18 AM, 方子明 <201721140...@mail.bnu.edu.cn> wrote:
> Dear Experts,
> Recently, I have done some phonon calculations about NaFeAs, I noted that
> some negative frequencies appears at Gam
Dear Akmal,
Lorenzo is right: forces and stresses with LDA+U on orthogonalized wave
functions require an extra (non trivial) implementation in the code to compute
the derivative of the overlap matrix (between atomic wfc’s of different atoms)
with respect to atomic positions and strains, and in
Thank You..
Is it necessary to use this parameter during relaxation..What if this is
used later in scf calculation when forces and stress are already implented
during relaxation..?
On Mon, Nov 13, 2017 at 2:03 PM, Lorenzo Paulatto wrote:
> Dear Akmal, you have three alternatives :
>
> 1. Imple
On Mon, 2017-11-13 at 13:33 +0800, balabi wrote:
> Dear Developers,
> The pwtk program on this downloading page(http://pwtk.quantum-esp
> resso.org/download.html) seems corrupted.
> The package downloaded from http://qe-
> forge.org/gf/download/frsrelease/246/1123/pwtk-0.99.7rc1.tar.gz is
>
>
> input that can be run in a reasonable time and an exact description of
> compilation options (serial, parallel MPI, parallel MPI+OpenMP) and kind of
> execution (number of processors etc.)
Good day Paolo,
Okay, so here are the input files for the tests I did on parallel
MPI+OpenMP. Please le
Dear Akmal, you have three alternatives :
1. Implement them yourself
2. Offer a sufficient incentive for someone else to implement them for you
3. Pay a student or postdoc to implement them for you (result may vary)
Kind regards
--
Lorenzo Paulatto
Written on a virtual keyboard with real finger
Dear QE users and experts,
the orthogonalization of the atomic wave functions is
controlled from input through the parameter U_projection_type equal to
“ortho-atomic”. But then forces and stress are not implemented during
relaxation in LDA+U calculation.How can we orthogonalize wave
It's not corrupted, it's the usual disk full problem of qe-forge.org
On Mon, Nov 13, 2017 at 6:33 AM, balabi wrote:
> Dear Developers,
> The pwtk program on this downloading page(http://pwtk.quantum-
> espresso.org/download.html) seems corrupted.
> The package downloaded from http://qe-f
On Sun, Nov 12, 2017 at 6:41 AM, Wilbert James Futalan <
wilbert.james.futa...@gmail.com> wrote:
this problem really gets on my nerves
>
> reports of problems without needed information get on MY nerves. Please
provide an input that can be run in a reasonable time and an exact
description of compi
Dear Developers, The pwtk program on this downloading page(http://pwtk.quantum-espresso.org/download.html) seems corrupted. The package downloaded from http://qe-forge.org/gf/download/frsrelease/246/1123/pwtk-0.99.7rc1.tar.gz is only 1KB. Please check that.best regards
Dear Experts,
Recently, I have done some phonon calculations about NaFeAs, I noted that some
negative frequencies appears at Gamma point.
I have also done calculationphonon dispersion for LiFeAs, and again I found
some negative frequencies.
My input files are attached with mail.
Thanking in ant
Dear Experts,
Recently, I have done some phonon calculations about NaFeAs, I noted that some
negative frequencies appears at Gamma point.
I have also done calculationphonon dispersion for LiFeAs, and again I found
some negative frequencies.
My input files are attached with mail.
Thanking in ant
Dear Experts,
Recently, I have done some phonon calculations about NaFeAs, I noted that some
negative frequencies appears at Gamma point.
I have also done calculationphonon dispersion for LiFeAs, and again I found
some negative frequencies.
My input files are attached with mail.
Thanking in ant
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