MIKHAIL GUZMAN ARELLANO
Sent: Tuesday, October 1, 2024 19:33
To: Lorenzo Bastonero ; Timrov Iurii
; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] It is neccesary to make a vc-relax in each DFT U+V
calculation?
Dear Iurii and Lorenzo.
I am very grateful for your responses. I have just
-np 4 hp.x -nq 2 -nk 2 -in name.in<http://name.in> > name.out
Is it ok?
Please let me know. I was searching on the internet but I did not find an
example of how to run hp.x in parallel using "q" and "k" levels.
Best regards.
El lun, 30 sept 2024 a las 9:38, Timrov
neccesary to make a vc-relax in each DFT U+V
calculation?
Dear Iurii
Is there any hope to have the ACBN0 pseudo-hybrid functional or its
adapted implementation by Lee and Son you mentioned soon available in
a regular QE version?
Thanks in advance
Giuseppe
Quoting Timrov Iurii :
> Dear Rob
://www.psi.ch/en/lms/people/iurii-timrov
From: ROBERT MIKHAIL GUZMAN ARELLANO
Sent: Saturday, September 28, 2024 02:03
To: Timrov Iurii
Cc: users@lists.quantum-espresso.org
Subject: Re: [QE-users] It is neccesary to make a vc-relax in each DFT U+V
calculation?
Thanks a lot
Dear Robert,
Please have a look at this paper:
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.103.045141
Yes, generally, one should also redo the vc-relax calculations using updated U
and V values using DFT+U+V. But if, for example, one wants to work with the
fixed geometry (e.g. the e
Dear Yin-Ying,
> Why is it not recommended or feasible to employ the Hubbard U parameters
> right from the first SCF calculation?
It is feasible, you can do that. QE contains just one example with starting
U=0.001, but you can use any value.
The pmw.x codes reads the Kohn-Sham wavefunctions (w
14
https://www.psi.ch/en/lms/people/iurii-timrov
From: Simon Imanuel Rombauer
Sent: Thursday, January 25, 2024 17:20
To: Timrov Iurii ; users@lists.quantum-espresso.org
Subject: Re: [QE-users] hp.x Error in routine cdiaghg (270): problems computing
cholesky
Send
Dear Simon,
If you check the output file of the second SCF calculation, you will see this:
highest occupied, lowest unoccupied level (ev):13.2680 12.9953
This means that the system is metallic, and hence your should not use a
two-step SCF procedure. Just perform the first SCF calculation
Dear Eduardo,
Yes, what you said is correct. Then all codes must be recompiled after this
change.
Greetings,
Iurii
From: users on behalf of EDUARDO
ARIEL MENENDEZ PROUPIN
Sent: Friday, January 19, 2024 17:15
To: users@lists.quantum-espresso.org
Subject: Re:
rcell with
120 atoms?
Eduardo A. Menéndez Proupin
Departamento de Física Aplicada I
Universidad de Sevilla
Teléfono: +34 9554 20231
https://personal.us.es/emenendez/
https://personal.us.es/emenendez/docencia/
________
De: Timrov Iurii
Enviado: lunes, 11 de diciembre de
s-h2020.eu/
De : users de la part de Timrov
Iurii
Envoyé : lundi 11 décembre 2023 12:03:32
À : users@lists.quantum-espresso.org
Objet : Re: [QE-users] Thermodynamics with DFT+U
Dear Eduardo,
Your questions are tricky. There is a lot one can say. Please see my comments
below. Maybe someon
Dear Eduardo,
Your questions are tricky. There is a lot one can say. Please see my comments
below. Maybe someone else can have a different viewpoint and comment as well.
* Should we choose one average value, or use the computed value for each
system?
Both options are used in the literatur
Dear Wenlong,
You can compute U for your system using the HP code of Quantum ESPRESSO.
https://www.sciencedirect.com/science/article/pii/S0010465522001746
HTH
Iurii
--
Dr. Iurii TIMROV
Tenure-track scientist
Laboratory for Materials Simula
Dear QE user,
Please sign your posts (you name and surname, affiliation).
* Because I beginner at Quantum Espressso, so I would appreciate it if you
could explain it in as much detail as possible!!
Have a look at one of the QE schools, e.g. this one:
https://indico.ictp.it/event/9616/othe
Dear Chad Junkermeier,
* How do I determine what the U and V values should be without using hp.x?
You can try to compute U and V using supercells and finite differences with the
pw.x code.
HTH
Iurii
--
Dr. Iurii TIMROV
Tenure-track
Dear Anirudh Adavi,
See section "Pseudopotentials" in q-e/Doc/Hubbard_input.pdf.
You need to add labels of the wavefunctions in the pseudopotential file (e.g.
label = "3d"). This is needed for the DFT+U code to work by knowing what is the
Hubbard manifold. Otherwise, you can try older version
anne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
From: Elio Physics
Sent: Friday, June 30, 2023 6:26:17 PM
To: Timrov Iurii; Quantum Espresso users Forum
Subject: Re: Turbo_eels.x crashing for bulk MoS2
Thank you for your time. Please let me know if you
From: Elio Physics
Sent: Friday, June 30, 2023 6:12:46 PM
To: Quantum Espresso users Forum; Timrov Iurii
Subject: Re: Turbo_eels.x crashing for bulk MoS2
Dear Iurri,
Thanks for your quick reply. I am using QE-7.1. I am not sure it is related to
the version of QE. In
Dear Elie,
Which version of Quantum ESPRESSO are you using? Please try the latest one
v7.2. If the problem is still there, please report the input and output files
(via a shared folder, not attachment).
Cheers,
Iurii
--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Ma
Thanks Chris! Ok we will have a look at it.
Best,
Iurii
--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
___
Dear Chris,
Can you share the input and output files and the pseudos? We need to reproduce
the error and check what is wrong. I think that projwfc does not work (not
implemented) with two Hubbard channels per element.
Greetings,
Iurii
--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Si
structures.
Thank you
Bhamu
On Tue, Dec 1, 2020 at 7:15 PM Timrov Iurii
mailto:iurii.tim...@epfl.ch>> wrote:
Dear Bhamu,
Actually it is not a warning, it just tells you which Hubbard manifold in DFT+U
is used (you can have 'atomic' and 'ortho-atomic' orbitals for t
Calculating the dnsbare matrix...
Calculating the dnsorth_cart matrix...
Can I ignore this warning?
Thank you very much
Bhamu
On Tue, Dec 1, 2020 at 6:09 PM Timrov Iurii
mailto:iurii.tim...@epfl.ch>> wrote:
Actually you need to remove this: fildvscf='dvscf'
Also I would remov
41 21 69 34 881
http://people.epfl.ch/265334
From: users on behalf of Timrov
Iurii
Sent: Tuesday, December 1, 2020 1:27:51 PM
To: Quantum Espresso users Forum
Subject: Re: [QE-users] Error in routine diropn (34): can't open a connected
unit
Can you share
Can you share your PW and PH input and output files using Google Drive? Did you
check whether the PW calculation finished successfully?
If the PW calculation finished successfully, then you can try to remove
recover=.true. in the PH input and try again.
Greetings,
Iurii
> Would any pseudo of the ONCV_PBE collection give the same result?
It is possible to regenerate ONCV pseudopotentials and include atomic functions
in the pseudpotential file, and the PW code will work.
> Would any norm-conserving pseudo behave in the same way?
It depends whether those pseud
Dear José,
>V_ONCV_PBE_FR-1.0.upf
This pseudpotential does not contain the atomic functions, I think, and that is
why you have this error message.
Greetings,
Iurii
--
Dr. Iurii TIMROV
Postdoctoral Researcher
STI - IMX - THEOS and NCCR - MARVEL
Swiss Federal Institute of Technology Lau
, 2020 at 1:37 PM Timrov Iurii
mailto:iurii.tim...@epfl.ch>> wrote:
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 ag
e that PAW
results are consistent with NC (norm-conserving pseudopotentials) results.
2) Last time I checked, there is no N PBE pseudo in precision library (it is
actually PBESOL pseudopotential being in PBE library).
Sergey
30.10.2020, 14:25, "Timrov Iurii" :
Dear Sergey,
> Is this reco
Dear Yuvam,
> I wanted to know how do I know in what orbital how much U parameter I should
> provide.
You can compute U from first principles using the hp.x code which is a part of
Quantum ESPRESSO.
> In QE, there's only one option of Hubbard_U and not any orbital specific
> data. But in oth
Iurii,
Thanks. I'm not quite sure where to look at pseudopotential. I checked header:
Is this record "has_wfc = F" relevant?
I used the one from official SG15 library:
http://www.quantum-simulation.org/potentials/sg15_oncv/upf/Mn_ONCV_PBE-1.2.upf
Sergey
30.10.2020, 12
> Could it mean that SG15 pseudopotentials are not suitable for the DFT+U
> calculations?
Some pseudopotentials do not contain the information about atomic wavefunctions
(and hence you get this error). If I am not wrong, this is the case for SG15
(for some old version).
Greetings,
Iurii
_
alues in a lot of studies (including the
correction of O- and N-related bands in oxides and nitrides) and
things are a bit semiempirical, obviously, but still quite improved
with respect to GGA. As long as you motivate what you are doing, I do
not see particular harm in semiempirical U correcti
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 emp
Dear Yogesh Kumar,
Before asking questions on the pw_forum it use useful to browse the pw_forum
archive and check whether same/similar questions were already asked in the
past. I did this exercise for you and I found the solution for your problem:
https://www.mail-archive.com/users@lists.quant
ers Forum
Subject: Re: [QE-users] Calculating U parameter for Ni in LiNiO2 using hp.x
On Wed, Oct 28, 2020 at 7:36 AM Hongyi Zhao wrote:
>
> On Mon, Oct 26, 2020 at 5:24 PM Timrov Iurii wrote:
> >
> > Dear Hongyi Zhao,
> >
> >
> > > So, it would be better if
users Forum
Subject: Re: [QE-users] Calculating U parameter for Ni in LiNiO2 using hp.x
On Thu, Oct 22, 2020 at 6:23 PM Timrov Iurii wrote:
>
> > Is it possiable for me to iterate on the result of the first solution
> > to achieve more precise results?
>
> I do not unders
It there any strategy to accelerate it? Using NCPP? Or USPP?
Thanks!
Best regards,
LIANG Xiongyi
Postdoctoral Fellow
City University of Hong Kong
From: Timrov Iurii<mailto:iurii.tim...@epfl.ch>
Sent: 2020年10月19日 5:33
To: users@lists.quantum-espresso.org<mailto:users@lists.quantum-espress
lating U parameter for Ni in LiNiO2 using hp.x
On Thu, Oct 22, 2020 at 4:41 PM Timrov Iurii wrote:
>
> Dear Mohammad,
>
>
> > Is it related to the diagonalization algorithm?
>
>
> No
>
>
> The problem is in the postprocessing step of the HP calculation. In you
ing:
https://drive.google.com/file/d/1SCNNOfcJGZPAM4gpgXThkTvsibv-ijNv/view?usp=sharing
With best regards,
Mohammad
ShirazU
On Tue, Oct 13, 2020 at 2:32 PM Timrov Iurii
mailto:iurii.tim...@epfl.ch>> wrote:
Dear Mohammad,
> There are 4 q points in hp.out:
Ok. I was looking at the
Dear Liang,
> It is very slow, it is normal?
Yes
> My system consists of 80 atoms...
For such a large system DFPT+U is expected to be very slow, in particular
because the calculation of d2ns_bare matrix (second "bare" derivative of the
occupation matrix ns) is computationally very expensi
000
=-
Best,
Mohammad
ShirazU
On Tue, Oct 13, 2020 at 12:21 PM Timrov Iurii
mailto:iurii.tim...@epfl.ch>> wrote:
Dear Mohammad,
> Based on your recommendations, everything went well for q point #3. However,
> q point #4 did not converge. Requ
tive. It is still
running...
Any help will be greatly appreciated
Best,
Mohammad
ShirazU
On Fri, Sep 18, 2020 at 6:24 PM Timrov Iurii
mailto:iurii.tim...@epfl.ch>> wrote:
Dear Mohammad,
Your system seems to be delicate to converge. So I found that the mixing
parameter alpha_mix n
nput file as follow:
Electron-phonon coefficients for structure
&inputph
tr2_ph=1.0d-14,
prefix = 'structure',
outdir='./',
fildyn='structure.dyn',
alpha_mix(1)=0.1,
trans=.true.,
ldisp=.true.
recover=.true.,
nq1=2, nq2=2, nq3=2
/
Best regards
Dear Mohaddeseh,
Please check the posting guidelines:
https://www.quantum-espresso.org/forum
In particular, you should tell us which version of QE do you use, provide input
and output files (e.g. via Google Drive), tell us how do you run the job (how
many cores, how many k pools, etc.), whic
Dear Poonam Sharma,
You can try the following:
- In the PW input, remove "nbnd=120" - this is not needed
- In the PW input, I suggest to specify "conv_thr" in the range from 1.d-10 to
1.d-15
- In the HP input, reduce the q-mesh from 8x8x8 to 2x2x2 (U must be converged
w.r.t. the q-mesh, so s
-6bw8s5llDm-BYFxM3ndQ/view?usp=sharing
Any help will be greatly appreciated.
Regards,
Mohammad
On Wed, Sep 16, 2020 at 1:00 PM Timrov Iurii
mailto:iurii.tim...@epfl.ch>> wrote:
Dear Mohammad,
> By changing the threshold values you mentioned, nscf calculation finished (no
> &quo
ogle.com/file/d/1TWDQ3X_jG7HsgaVvhUiu3oVWt28g3DNz/view?usp=sharing
Best,
Mohammad
ShirazU
On Sun, Sep 13, 2020 at 2:13 PM Timrov Iurii
mailto:iurii.tim...@epfl.ch>> wrote:
Dear Mohammad,
1.In the SCF input for the supercell you have:
conv_thr = 1.0d-20
This is extremely low! Try
Dear Mohammad,
1.In the SCF input for the supercell you have:
conv_thr = 1.0d-20
This is extremely low! Try some value in-between 1.0d-10 and 1.d-15.
2.In the HP input for the supercell you have:
ethr_nscf = 1.D-14
This is also extremely low! Try the default value of 1.0d-11.
If you still
Hi Lorenzo,
> Restarting this kind of code is always a bit tricky, because it requires
> checking at any point that all output is consistent and has been
> correctly written to disk. In my experience, it is so slow that it is
> preferable to not do restart at all.
In HP there is no restart opti
> Is it enough to put only max_seconds=341000 in the input file and run it with
> hp.x?
> I used max_seconds=341000 in my input, but my job did not stop smoothly.
> Could any one help me with this?
Try to reduce max_seconds
HTH
Iurii
--
Dr. Iurii TIMROV
Postdoctoral Researcher
STI - IMX -
Dear Mohaddeseh,
> 1. In the NiO examples in the HP folder, there are two Ni atoms, namely NI1
> and Ni2. Fortunately, hubbard parameters are obtained the same for both. But
> for my structure Ti1 and Ti2 and Ti3 have different u values.
If you obtain different U values for Ti1, Ti2, and Ti3,
ulational physics
University of Georgia
--
Email:mon...@uga.ed<mailto:mon...@uga.edu>u<mailto:mon...@uga.edu>
Phone: +1-215-906-23-92
From: users on behalf of Timrov
Iurii
Sent: Wednesday, August 26, 2020 6:17 AM
To: Q
o use U
correction. Unfortunately, the material is not well studied, and experimental
paper does not provide much information about electronic structure - just
geometry (cif) and ferroelectric properties are reported.
Thanks,
Sergey Lisenkov
26.08.2020, 12:14, "Timrov Iurii" :
projector
for a given system?
Regards,
Antoine Jay
LAAS-CNRS
Toulouse, France
Le Mercredi, Août 26, 2020 11:13 CEST, Timrov Iurii a
écrit:
Dear Sergey,
As Lorenzo said, yes this is expected. Ab initio U depends on the Hubbard
manifold, i.e. which projector functions are used (e.g.
Dear Sergey,
As Lorenzo said, yes this is expected. Ab initio U depends on the Hubbard
manifold, i.e. which projector functions are used (e.g. atomic, orthogonalized
atomic, Wannier functions, you name it). So it is absolutely important to
report in papers which projector functions were used f
at q=0 there is a metallic
correction which is proportional to the inverse of the DOS at the Fermi
level [see Eq.(79) in Rev. Mod. Phys. 73, 515 (2001)].
I would be happy to hear your comments on this.
Best regards
Mohaddeseh
On Mon, Aug 24, 2020 at 1:22 PM Timrov Iurii
mailto:iurii.tim...@e
Dear Mohaddeseh,
After the second SCF calculation you have this:
> highest occupied, lowest unoccupied level (ev):13.9838 13.4531
So HOMO is higher in energy than LUMO, which means that the system is metallic.
Therefore, you should not use the two-step procedure in this case; instead,
ng 'set_hubbard_l' and 'set_hubbard_l_back' to my
desired values? and this is done in 'Modules/set_hubbard_l.f90'
Cheers
Will
On Tue, Aug 18, 2020 at 8:57 PM Timrov Iurii
mailto:iurii.tim...@epfl.ch>> wrote:
> Note that by default the second Hubbard chan
Dear Soumyadeep,
> Is it possible to recover structural parameters (like a, b, c, angles
> and wykoff positions just like Rietveld fitting) after geometry
> optimization in Quantum espresso?
vc-relax output only gives CELL_PARAMETERS and all ATOMIC_POSITIONS.
It is possible to convert CELL_
Dear Vivek,
If your supercell is large enough, you can try to compute the absorption
spectrum using the turbo_lanczos.x or turbo_davidson.x codes and using only one
k point (k=0). For these codes you need to specify "K_POINTS {gamma}". k point
grids different from k=0 are currently not support
- THEOS and NCCR - MARVEL
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
From: users on behalf of Timrov
Iurii
Sent: Tuesday, August 18, 2020 10:50:28 AM
To: users@lists.quantum-esp
Dear Will,
The implementation of the multi-channel DFT+U and DFT+U+V codes is in the
experimental stage (please use it with caution), we are still working on it to
make it more user-friendly and robust. This is why there is no much
documentation about it yet.
In principle, yes you can use th
0.5
Sb 0.51.01.0
Sb 1.00.51.0
K_POINTS {automatic}
12 12 12 1 1 1
The input for the hp.x is given below:
&inputhp
prefix='tifesb'
outdir='./tmp_tifesb'
nq1=3, nq2=3, nq3=3
conv_thr_chi = 1.0d-5
iverb
0.51.0
K_POINTS {automatic}
12 12 12 1 1 1
The input for the hp.x is given below:
&inputhp
prefix='tifesb'
outdir='./tmp_tifesb'
nq1=3, nq2=3, nq3=3
conv_thr_chi = 1.0d-5
iverbosity = 2
alpha_mix(1)=0.2
/
With regards,
Prasenjit
On Mon, 17 Aug 2020 at 13
ever compute the dielectric
tensor and Born effective charge which you need, instead to get the LO-TO
splittings at Gamma (non analytic part of the dynamical matrix).
Greetings,
Matteo
Il giorno gio 13 ago 2020 alle ore 20:11 Timrov Iurii
mailto:iurii.tim...@epfl.ch>> ha scritto
Dear Prasenjit Ghosh,
> Can someone please indicate other input parameters that can be tuned to reach
> convergence?
You can check the HP documentation, but there are not that many parameters that
can help to converge the HP calculation. Typically, the reason why HP does not
converge is becau
meant the SCF run with noncolin=.false.,
lspinorb=.false., nspin=1 without LDA+U flags/settings. The NSCF run was with
noncolin=.true., lspinorb=.true., nspin=1 without LDA+U flags/settings.
Best regards,
Sergei Butorin
From: users [mailto:users-boun...@lists.quantum-espresso.org] On Behalf Of
ho programmed that because not so many changes are required while for
me as an outsider, it would take some time to figure out all the dependencies
in the code.
Best regards,
Sergei Butorin
From: users [mailto:users-boun...@lists.quantum-espresso.org] On Behalf Of
Timrov Iurii
Sent: Thursday, 1
g magnetic structures
Hi Timrov Iurii,
I have fixed the links so that anyone who has them can see the content. Thank
you for your feedback.
Best,
Hien Vo
Graduate Student @ The Chemistry Department
The University of Chicago
From: Timrov Iurii<mailto:iurii.tim...@epfl.ch>
Sent: Thursday, Augu
e, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
From: users on behalf of Hien Vo
Sent: Thursday, August 13, 2020 5:50:17 PM
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Relaxing magnetic structures
Hi Timrov Iurii,
Thank you so much
Dear Sergei,
Can you provide please the input files of your calculations? This will help us
to understand better what is the problem.
Greetings,
Iurii
--
Dr. Iurii Timrov
Postdoctoral Researcher
STI - IMX - THEOS and NCCR - MARVEL
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-101
Dear Mohaddeseh,
To perform linear response calculations (phonons, calculation of Hubbard
parameters, etc.) for magnetic insulators, I use the procedure described in
q-e/HP/examples/example02/README.
If you have a gapped system, you should not use smearing, because there can be
numerical iss
Dear Hien Vo,
First of all, do not forget to add your affiliation when posting to the
pw_forum. Also, it is useful to specify which version of QE was used. Check the
posting guidelines here: https://www.quantum-espresso.org/forum
> What I notice is the vc-relax would get P to 0 but the final
f Georgia
--
Email:mon...@uga.ed<mailto:mon...@uga.edu>u<mailto:mon...@uga.edu>
Phone: +1-215-906-23-92
From: users on behalf of Timrov
Iurii
Sent: Thursday, August 6, 2020 4:10 AM
To: Quantum ESPRESSO users Forum
Subject: R
Drear Mona Asadi Namin,
I had a quick look at your problem. You defined two types of Nb atoms: "Nb1"
and "Nb". Then you specified only "Hubbard_U(1)=4", which means that the
Hubbard U correction is applied only to "Nb1" and no U correction for "Nb". Is
this really what you want? Why do you def
Dear José,
The code is called "hp.x" and not "hq.x" - there is a mistake in the title.
> WARNING! All Hubbard atoms must be listed first in the
> ATOMIC_POSITIONS card of PWscf
This message explains what is the problem.
In your case you put Hubbard U on Cu and N (do you really want to put U
Dear Mona,
> "When you use linear response theory to determine U, in DFPT there is a
> metallic correction at q=0 that is proportional to the inverse of DOS at the
> Fermi level. (Rev. Mod. Phys. 73, 515 (2001)) and if the Fermi level is too
> small, the Fermi energy shift in DFPT will be very
.true.
/
I hope this will be of help.
Best,
Abhirup
--
Abhirup Patra
Postdoctoral Research Fellow
Department of Chemistry
University of Pennsylvania
On Sat, Jul 25, 2020 at 1:25 AM Timrov Iurii
mailto:i
Could you provide the input and output files for PW and HP calculations?
Greetings,
Iurii
--
Dr. Iurii Timrov
Postdoctoral Researcher
STI - IMX - THEOS and NCCR - MARVEL
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/2653
Dear Sandeep,
> Is it implemented in QE?
No, it is not.
Regards,
Iurii
--
Dr. Iurii Timrov
Postdoctoral Researcher
STI - IMX - THEOS and NCCR - MARVEL
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
_
Dear Andrew,
> From looking into the code a bit it appears to me that it generates a 3x3x3
> supercell with (I am guessing) ±R in each direction of the lattice vectors.
Right
> I see that for the orginal unit cell the indices go 1-nat
Right
> ...but I am unsure on how the indices in the
Dear Andrey,
The transferred momentum is specified in Cartesian coordinates, in units of
2*pi/a, where 'a' is the lattice parameter (please see
q-e/TDDFPT/Doc/INPUT_EELS.txt).
> How to find suitable direction for transferred momentum
You can specify q = (q1, q2, q3) in any direction you wan
l 8, 2020 at 12:46 PM Timrov Iurii
mailto:iurii.tim...@epfl.ch>> wrote:
Dear Abhirup,
Currently the HP code does not support meta-GGA functionals (including SCAN). I
have just added a check in the code, and now it will stop smoothly when one
tries to use HP with meta-GGA. Thank you for
Dear Abhirup,
Currently the HP code does not support meta-GGA functionals (including SCAN). I
have just added a check in the code, and now it will stop smoothly when one
tries to use HP with meta-GGA. Thank you for reporting the issue!
Greetings,
Iurii
--
Dr. Iurii Timrov
Postdoctoral Rese
Dear All,
> As far as I remember you might want to go up to 150-200 eV (if not more for
> some cases) to be converged with respect to sum rule.
Yes, this is the point. Integrations must be done to high energies, and this is
not expensive at all using turbo_spectrum.
Best,
Iurii
--
Dr. Iu
v
Postdoctoral Researcher
STI - IMX - THEOS and NCCR - MARVEL
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
From: baldu...@units.it
Sent: Friday, June 26, 2020 5:55:19 PM
To: Timrov I
Dear Gabriele,
> Things that I have tried (with no joy, and, I must admit, without knowing
> very well what I was doing):
That's the main problem! You should start exactly from this point. You need to
understand every step you do, otherwise what is the point?
I would recommend to go through
nO among other cases (Phys. Rev. X 2015, 5, 011006).
It seems that the ACBN0 implementation "didn't hit the market"... Is
it an active project?
Best
Giuseppe
Quoting Timrov Iurii :
>> ...because the 2 shell is fully occupied
>
>
> because the d shell is fully occupie
> ...because the 2 shell is fully occupied
because the d shell is fully occupied.
Sorry!
Iurii
From: users on behalf of Timrov
Iurii
Sent: Thursday, June 18, 2020 10:08:19 AM
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Problems with h
> Since it's Cu(I) isn't
> that a closed shell, a d10 system aswell? I was wondering why the
> linear-response theory works in this case but not for Zn2+.
Indeed, Cu2O has the same problem as ZnO, because the 2 shell is fully
occupied. In our paper, for Cu2O we obtained U for Cu-3d states of 11.
Dear All,
Giuseppe is right, this is a limitation of the current implementation of the
linear-response theory to compute Hubbard parameters for closed-shell systems
(like ZnO, ZnS, etc.). This "limitation" is known, and there is some comment
about this in q-e/HP/Doc/README. Please check this p
> Does turbo_lanczos work with meta-gga?
No, it does not.
The list of limitations is in the routine "input_sanity" in
TDDFPT/src/lr_readin.f90
Greetings,
Iurii
--
Dr. Iurii Timrov
Postdoctoral Researcher
STI - IMX - THEOS and NCCR - MARVEL
Swiss Federal Institute of Technology Lausanne (E
), &
& spsi1(:,ibnd), 1, sevc1_new(:,ibnd,1), 1)
!
ENDDO
Can you tell from this bit whether it is in Ry or eV? It seems from
lr_readin.f90 that the units aren't converted.
Best wishes,
Michal
On Fri, 5 Jun 2020 at 13:42, Timrov Iurii
mailto:iurii.t
> Is it possible to use the scissor operator in a TDDFT calculation using
> turbo_davidson or turbo_lanczos?
Yes in turbo_lanczos: the keyword is "scissor" in the lr_control namelist. But
I do not remember if it is in Ry or eV.
Cheers,
Iurii
--
Dr. Iurii Timrov
Postdoctoral Researcher
STI
ou refer me to references or a person that possibly can help?
Best regards,
Lun Yue
Louisiana State University
It is now clear to me that "bug" in QE is in the part
Den fre. 15. maj 2020 kl. 04.13 skrev Timrov Iurii
mailto:iurii.tim...@epfl.ch>>:
> Did you mean [J. Chem. P
Sorry for multiple typos in my last email, which are due to autocorrection on
my Mac. I meant "norm-conserving" pseudopotentils in numerous places in my last
email.
Regards,
Iurii
From: users on behalf of Timrov
Iurii
Sent: Friday, May 15, 202
matrix element, but I cannot figure out the
expression.
Best regards,
Lun Yue
Louisiana State University
Den tor. 14. maj 2020 kl. 11.55 skrev Timrov Iurii
mailto:iurii.tim...@epfl.ch>>:
Dear Lun Yue,
The reference is written in the header of that routine.
Greetings,
Iurii
--
erm thats responsible
for the error on QE while calculating matrix elements for PBE+U. But how do I
this back in to the calculation?
Best,
Shivesh Sivakumar
On Thu, May 14, 2020 at 9:54 AM Timrov Iurii
mailto:iurii.tim...@epfl.ch>> wrote:
Dear Lun Yue,
The reference is written in the header
element is implemented in QE?
Obviously the PP/src/compute_ppsi.f90 routine is crucial, but I dunno which
formula is used there. A reference to a paper would be greatly appreciated!
Best regards,
Lun Yue
Louisiana State University
Den ons. 13. maj 2020 kl. 03.06 skrev Timrov Iurii
mailto:iurii.tim
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