Dear all,
I have been running some calculations on a supercomputer with some constraints
on the number of processors I can run QE. I am faced with the error:
%%
Error in routine fft_type_set (6):
there are proces
uantum ESPRESSO users Forum
Subject: Re: [QE-users] The pencil decomposition option
Dear Elie,
You were almost there! Try adding literally what is suggested, i.e. “-pd .true.”
Best,
Lorenzo Bastonero
Inviato da iPhone
Il giorno 9 nov 2022, alle ore 15:08, Elio Physics ha
scritto:
Dear all,
om: Paolo Giannozzi
Sent: Wednesday, November 9, 2022 12:58 PM
To: Quantum ESPRESSO users Forum ; Elio
Physics
Subject: Re: [QE-users] The pencil decomposition option
On 11/9/22 15:07, Elio Physics wrote:
>there are processes with no planes. Use pencil decomposition (-pd .true.)
>
>
Dear all,
I am trying to perform HSE calculations for a transition metal dichalcogenide
system. When the first scf run finishes, the code crashes with an error:
Error in routine ZPOTRF (1):
Cholesky failed in invchol.
Dear all,
I have performed some calculations on a structure, the spacegroup (SG) of which
is 62 (Pnma).
This spacegroup is also found by QE (confirmed using the verbosity ='high' flag
in an scf run and running a thermo_pw.x to determine the SG and the special
points in the reciprocal Brillouin
Dear all,
I have performed some calculations on a structure, the spacegroup (SG) of which
is 62 (Pnma).
This spacegroup is also found by QE (confirmed using the verbosity ='high' flag
in an scf run and running a thermo_pw.x to determine the SG and the special
points in the reciprocal Brilloui
Dear all,
This post concerns the "d3q" and "thermal2" codes:
I am trying to test the d3q code by reproducing the results for Silicon.
Everything went fine except when I execute the d3_q2r.x flag which applies to
the 2nd order dynamical matrices. The dynamical matrices for the 8 points in
the
g d3_q2r.x
Hello Elio,
I copy-pasted your input and it works for me.
The error must be elsewhere (are you sure you're not calli d3_r2q.x instead?)
kind regards
On 6/9/23 03:59, Elio Physics wrote:
Dear all,
I am trying to test the d3q code by reproducing the results for Silicon.
Every
ne
Regards
________
From: Paolo Giannozzi
Sent: Friday, June 9, 2023 11:37 AM
To: Elio Physics
Cc: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] [D3q-discuss] Error executing d3_q2r.x
Unrelated: you should not run so many OpenMP threads (48), it is very
inefficie
_
From: Paolo Giannozzi
<mailto:paolo.gianno...@uniud.it>
Sent: Friday, June 9, 2023 11:37 AM
To: Elio Physics <mailto:elio-phys...@live.com>
Cc: Quantum ESPRESSO users Forum
<mailto:users@lists.quantum-espresso.org>
Subject: Re: [QE-users] [D3q-discuss] Error
Dear all (and specifically Professor Paulatto),
Sorry to bother you again with another question regarding the d3q code. To
calculate the lattice thermal conductivity for 2D materials, we need to define
a volume_factor =H/V. H is defined as the interlayer distance for the
corresponding bulk mate
Dear all (and specifically Professor Paulatto),
Sorry to bother you again with another question regarding the d3q code. To
calculate the lattice thermal conductivity for 2D materials, we need to define
a volume_factor =H/V. H is defined as the interlayer distance for the
corresponding bulk mate
be required.
Cheets
On June 15, 2023 8:48:16 p.m. GMT+02:00, Elio Physics
wrote:
Dear all (and specifically Professor Paulatto),
Sorry to bother you again with another question regarding the d3q code. To
calculate the lattice thermal conductivity for 2D materials, we need to define
a
time being.
Regards
From: users on behalf of Lorenzo
Paulatto
Sent: Friday, June 16, 2023 8:06 AM
To: users@lists.quantum-espresso.org
Subject: Re: [QE-users] A question on the volume_factor flag in d3_tk.x
On 6/15/23 21:12, Elio Physics wrote:
Dear professor
Dear all,
Once again I am writing regarding the D3Q code. When I run the d3q.x executable
to compute the number of triplets on which the calculation of mat3R will be
performed, I get:
Looking for irreducible triplets out of 16 possibilities:
1: ( 0. 0. 0. )
Dear all,
I am trying to run the turbo_eels.x executable for bulk MoS2. In the scf
caluclation , I have included the van der Waals corrections as
vdw_corr='DFT-D'. However the EE;LS calculation crashes with a segmentation
fault error:
forrtl: severe (174): SIGSEGV, segmentation fault occurred
From: users on behalf of Elio
Physics
Sent: Friday, June 30, 2023 3:59:37 PM
To: Quantum Espresso users Forum
Subject: [QE-users] Turbo_eels.x crashing for bulk MoS2
Dear all,
I am trying to run the turbo_eels.x executable for bulk MoS2. In the scf
caluclation
Thank you for your time. Please let me know if you find anything.
I will try QE-7.2 as well.
Regards
From: Timrov Iurii
Sent: Friday, June 30, 2023 2:16 PM
To: Elio Physics ; Quantum Espresso users Forum
Subject: Re: Turbo_eels.x crashing for bulk MoS2
Ok
Dear all,
I have a quick question regarding the dielectric function's TDDFPT expressions
of the imaginary (epsinlon_2)and real (epsilon_1) parts.
Is there an explicit dependence (inversely proportional to) on volume for
epsilon_2 like in the Independent particle approximation (IPA)?
What is t
Dear all,
There have been several papers discussing the use of the so-called Born-Huang
and Huang invariance conditions to soothe the possible negative frequencies
that may arise in the long wavelength limit (q->0, near the G point) in the
phonon dispersion of 2D and 1D material.
Is there a sp
ntum-espresso.org/Doc/INPUT_MATDYN.html) this is the
option 'all'.
Not sure about q2r - should be there as well, but I do not see it - but
maybe I'm missing something?
nicola
On 25/10/2023 16:44, Elio Physics wrote:
Dear all,
There have been several papers discussing the use o
Dear all,
I have a naive question (only to make sure) regarding the format of the phonon
eigenvector at a certain point q, produced in the .eig or (matdyn.modes)
file(s).
Let us take a phonon wave vector:
q = (0.00041 -0.288465197 0.0 )
Chiara Cignarella
PhD THEOS-EPFL
Switzerland
On 25 Jan 2024, at 15:33, Elio Physics wrote:
Dear all,
I have a naive question (only to make sure) regarding the format of the phonon
eigenvector at a certain point q, produced in the .eig or (matdyn.modes)
file(s).
Let us take a phonon wave
Dear all,
I have constructed a norm conserving pseudpotential with spin orbit coupling
using the ld1.x executable of QE version 6.6. Everything went fine. However
when I started an 'scf' calculation, the code stopped with the following
message in the 'error file'
"Error in arraytorealdp
Too
Dear all,
I have constructed a norm conserving pseudpotential with spin orbit coupling
using the ld1.x executable of QE version 6.6. Everything went fine. However
when I started an 'scf' calculation, the code stopped with the following
message in the 'error file'
"Error in arraytorealdp
Too
Dear all,
I am trying to perform an nscf calculation where the points in KPOINTS are
produced from kmesh.pl utility. I have realized that when list of number of
points exceeds a certain value (I am using 2304 points with the crystal
option), the code crashes with an error:
from card_
hat your data file contains the
correct syntax and the correct number of k-points. Also please try whether
"pw.x -in data-file" and "pw.x < data.file" give the same problem
Paolo
On Sun, Mar 14, 2021 at 11:54 PM Elio Physics
mailto:elio-phys...@live.com>> wrote:
Dear
Dear all,
I am trying to use the turbo_eels.x and turbo_spectrum.x to obtain the optical
properties of a 2D material I am working on.
I have run the 'Al' example and it went smoothly. However when applied to my
system, the code crashes with the message:
%%%
May 12, 2021 2:19:15 AM
To: Quantum ESPRESSO users Forum
Cc: Elio Physics
Subject: Re: [QE-users] error in turbo_eels.x
Dear Elie Moujaes,
you changed prefix, in pw calculation you used the default variable
('pwscf'), so you have to use the same in the eels input.
And maybe outdir too, b
Dear all,
I have two questions regarding the electron-phonon calculations in QE:
1- How to manually obtain the integrated electron phonon coupling lambda(w) in
QE? What i tried to do is to compute 2* a2F(w)/w and summed these terms up to
the value at which, lambda(w) is computed: for instance
Dear all,
I am studying the contribution of the orbitals to the bands of a structure, in
the presence of spin orbit coupling. At the beginning of the projwfc.x output
file, I got:
state # 1: atom 1 (S ), wfc 1 (l=0 j=0.5 m_j=-0.5)
state # 2: atom 1 (S ), wfc 1 (l=0 j=0.5 m
Dear all,
I am studying the contribution of the orbitals to the bands of a structure, in
the presence of spin orbit coupling. At the beginning of the projwfc.x output
file, I got:
state # 1: atom 1 (S ), wfc 1 (l=0 j=0.5 m_j=-0.5)
state # 2: atom 1 (S ), wfc 1 (l=0 j=0.5 m
pt for the discussion I need.
Regards
From: Thomas Brumme
Sent: Sunday, July 4, 2021 10:24 AM
To: Quantum ESPRESSO users Forum ; Elio
Physics
Subject: Re: [QE-users] How to extract the px, py, pz, dz2, contributions
with SOC from projdos out
Dear Elie,
wn along z).
You just have to open the xml restart file ( the one inside the prefix.save
directory) look for the output element and, inside it, the magnetization
element,
there change the element from true to false.
hope this helps
Pietro
On 7/4/21 8:37 PM, Elio Physics wrote:
Dear Thomas
ere change the element from true to false.
hope this helps
Pietro
On 7/4/21 8:37 PM, Elio Physics wrote:
Dear Thomas,
Thank you for the generous and detailed answer. Indeed, what made me confused
is that some papers still use the terminology "dz2' ,for example, even in the
pr
Dear all,
I am trying to extract the partial density of states of a system in the
presence of the spin orbit coupling (SOC). For example in the j=3/2 file, we
have four columns as expected:
pdos(E)_1 pdos(E)_2 pdos(E)_3 pdos(E)_4
0.000E+00 0.000E+00 0.000E+00 0.000E+00
0.
users Forum ; Elio
Physics
Subject: Re: [QE-users] order of the quantum number mj in the pDOS output
Dear Elie,
looking at the beginning of one of my outputs of projwfc.x I can see that the
states are always ordered
ascending, i.e., beginning the lowest m_j. Thus, I guess that the order is
Dear all,
I am doing some hybrid calculations to compute a precise bandgaps for some
structures I have. Whilst checking the convergence of the electronic grids (I
set nqx1=1,nqx2=1,nqx2=1), the code runs aroynd 12 scf steps but then exits
with an error:
ZPOTRF exited with INFO= 25
Dear all
I am trying to to get the phonon dispersion using the image technique. I am
running:
1)the scf with 'np' processors and npools=2
2) the phonosn with 2*np processors (2=number of images), nimage=2 and npools=2
3) the last step with np processors and no images with the option
recover=.t
Dear professor Paulo,
Thank you for your help. The version is 6.7Max. The 'exact' error I am getting
in the error file is :
At line 965 of file xmltools.f90
Fortran runtime error: Sequential READ or WRITE not allowed after EOF marker,
possibly use REWIND or BACKSPACE
---
Dear all,
I am trying to calculate the absorption spectrum using the turbo_eels.x toolset
. My system is metallic and has noncollinear spin-orbit coupling switched on,
which means I cannot use neither turbo_davidson nor turbo_lanczos. For that
matter , my turbo_eels input is :
&lr_input
prefi
m
Subject: Re: [QE-users] Turbo_eels.x crashing
Dear Elie,
Can you provide please your input file for the pw.x code?
Greetings,
Iurii
--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne,
IMROV
Sent: Monday, October 4, 2021 11:55 AM
To: Elio Physics ; Quantum ESPRESSO users Forum
Subject: Re: Turbo_eels.x crashing
> ecutwfc=0
The kinetic-energy cutoff cannot be zero.
Try the QE input generator and then adjust the input to your needs (add
noncolin=.true., lspinorb=.true. etc.)
at is going on.
Any clue would be highly appreciated.
Regards
From: users on behalf of Elio
Physics
Sent: Monday, October 4, 2021 12:10 PM
To: Iurii TIMROV ; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Turbo_eels.x crashing
The ecutwfc is not zero
ds
____
From: Iurii TIMROV
Sent: Tuesday, October 5, 2021 6:16 AM
To: Elio Physics ; Quantum ESPRESSO users Forum
Subject: Re: Turbo_eels.x crashing
1. Which version of Quantum ESPRESSO do you use? Can you try the latest
version (v6.8)?
2. Which compiler
From: Iurii TIMROV
Sent: Wednesday, October 6, 2021 11:54 AM
To: Elio Physics ; Iurii TIMROV ;
Quantum ESPRESSO users Forum
Subject: Re: Turbo_eels.x crashing
Dear Elio,
> The problem is due to the fact that you use k-points pools for the pw.x run
> but you don't use k-point
ROV
Sent: Wednesday, October 6, 2021 11:54 AM
To: Elio Physics ; Iurii TIMROV ;
Quantum ESPRESSO users Forum
Subject: Re: Turbo_eels.x crashing
Dear Elio,
> The problem is due to the fact that you use k-points pools for the pw.x run
> but you don't use k-points pools for the turbo_eels
Thank you for your help and patience . Will download the QE-6.8 version and
perform the calculations.
Regards
Get Outlook for iOS<https://aka.ms/o0ukef>
From: Iurii TIMROV
Sent: Thursday, October 7, 2021 11:54:05 AM
To: Elio Physics ; Quantum ESPRESSO
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:
ry 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
____
From: users on behalf of Elio
Physics
Sent: Wednesday, October 27, 2021 6:03:27 PM
To: Quantum Esp
Thank you
From: Iurii TIMROV
Sent: Thursday, October 28, 2021 5:25 AM
To: Elio Physics ; Quantum ESPRESSO users Forum
Subject: Re: Error using turbo_spectrum.x
Dear Elio,
> One more thing: I just want to make sure that to get the absorption spect
Dear all,
As is well known in electron-phonon calculations, one has to do a self
consistent (scf) calculation over a dense electronic grid followed by an scf
calculation on a coarse grid.
The electron phonon calculation is usually performed after calculation the
vibrational frequencies for each
ource somewhere, correct?
nicola
> regards
>
> --
> Lorenzo Paulatto - Paris
> On Dec 6 2021, at 3:27 am, Elio Physics wrote:
>
> Dear all,
>
> As is well known in electron-phonon calculations, one has to do a
> self consistent (scf) c
Dear all,
I am working on Carbon quantum dots (CQD) systems. As is well known, these are
0D systems, that is the motion of the electrons are confined in the three
directions. In my understanding, they are confined to a single point the k=0
(Gamma point).
1. How do we simulate CQD in QE?
Dear all,
I am working on Carbon quantum dots (CQD) systems. As is well known, these are
0D systems, that is the motion of the electrons are confined in the three
directions. In my understanding, they are confined to a single point the k=0
(Gamma point).
1. How do we simulate CQD in QE?
Dear all,
I have asked this question a week ago but did not get an answer. I am asking it
again ; maybe it got missed.
I am working on Carbon quantum dots (CQD) systems. As is well known, these are
0D systems, that is the motion of the electrons are confined in the three
directions. In my under
Dear all,
I am trying to calculate the Helmholtz free energy at different temperatures,
for the system I am working on, using the THERMO_PW package; however I am
getting completely different results using two different calculation schemes:
1. Using the elastic constants calculation, more s
Dear all,
I am trying to obtain the bands for bulk MoS2 using Wannier functions. I was
able to:
1. obtain the nnkp file by applying wannier90.x -pp mos2 (input win file)
2. obtain the "amn" "mmn" and "eig" files by applying pw2wannier90.x
However when applying wannier90.x again to get th
Dear all,
I have a question regarding the momentum transfer q in a TDDFPT calculation.
Let us say I want to calculate how the plasmon peak frequency changes along the
Gamma-K path in a hexagonal lattice.
How do we set the (q1,q2,q3) variables in the turbo_eels.x input to point to
that specific p
wiss 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 Elio
Physics
Sent: Sunday, May 8, 2022 12:49:39 AM
To: Quantum Espresso users Forum
Subject: [QE-users] An
Dear QE users,
I am relaxing a molecule in QE. I have used a vacuum distance of 13A in all
directions and the flag assume_isolated='martyna-tuckerman'. I have also added
the Van der Waals corrections.
Other than endless fluctuations in the forces, the molecule got distorted and
some atoms "fle
st if in the output there is any warning about the
> accuracy of the forces; it may happen if the convergency threshold
> is too hight.
>
> Pietro
>
>
>
> ________
> Da: users per conto di
> Elio Physics
> Inviato: venerdì 13 maggio 2022 22:
hight.
Pietro
Da: users per conto di Elio Physics
Inviato: venerdì 13 maggio 2022 22:36
A: Quantum Espresso users Forum
Oggetto: [QE-users] molecule dismantled during 'relax'
Dear QE users,
I am relaxing a molecule in QE. I have used a vacu
Dear QE users,
I am performing some absorption calculations using the turbo_eels.x and
turbo_spectrum.x executables at q1=0.0001, q2=0.0, q3=0.0, as is advised by the
developers of these toolsets.
The reason I am not using the tubo_lanczos.x is because I am not using a
supercell and I have inc
mented). So I would give it a try.
HTH
Greetings,
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 QE users,
I am trying to perform some molecular dynamics (MD) calculations on some 2D
system I am working on. The unit cell has two atoms per unit cell. I have
created a 3x3x1 supercell (18 atoms) , which will be the target of the MD job.
However, whatever I do, I keep on getting the famou
ietro
Da: users per conto di Elio Physics
Inviato: lunedì 8 agosto 2022 03:02
A: Quantum Espresso users Forum
Oggetto: [QE-users] Molecular dynamics calculation crashing
Dear QE users,
I am trying to perform some molecular dynamics (MD) calculations on some 2D
system I am worki
Dear all,
I am trying to check the stability of a 1D sulfur chain. However I am getting
weird dispersion branches (see attached figure with 11 q-grid point). this
remains even with a denser q grid.
The K grid is well converged and ecutwfc was chosen to be 100Ry A.so tr2_ph is
set to 10^(-20).
Dear All,
I am trying to do some electron phonon/ phonon calculations using QE ;
Everything works pretty well and calculations proceed for a few phonons then
the code stops with the following complaint:
"stopping ...
%%
Dear All,
I am trying to do some electron phonon/ phonon calculations using QE ;
Everything works pretty well and calculations proceed for a few phonons then
the code stops with the following complaint:
"stopping ...
%%
Prof. Giannozzi,
Thanks for your reply.
Elio
> From: paolo.giannozzi at uniud.it
> To: pw_forum at pwscf.org
> Date: Thu, 17 Oct 2013 17:57:25 +0200
> Subject: Re: [Pw_forum] Error in routine Broyden
>
> On Wed, 2013-10-16 at 15:49 +0300, Elio Physics wrote:
>
> >
Dear all,
I want to calculate the electron phonon coefficient (lambda) and the
superconducting temperature Tc of my system. However I have several questions:
(a) when the electron phonon coefficient is being calculated in ph.x, for every
point in the phonon space, it is calculated for several val
Dear all,
I want to calculate the electron phonon coefficient (lambda) and the
superconducting temperature Tc of my system. However I have several questions:
(a) when the electron phonon coefficient is being calculated in ph.x, for every
point in the phonon space, it is calculated for several val
Dear all,
My goal is to calculate the electron phonon coupling (lambda) for a system. In
the guide it says that using lambda.x with dos=.true. will produce phonon DOS
and output the value of lambda. However when I apply matdyn.x with dos=.true.
and la2F=.true.,the calculations start but then t
Dear all,
When I apply matdyn.x with dos=.true. and la2F=.true.,the calculations start
but then the code stops with the error (without outputting the value of lambda!)
"Max |d(i,j)-d*(j,i)|/|d(i,j)|: % Max |d(i,j)-d*(j,i)| = 0.004615
Max |d(i,j)-d*(j,i)|/|d(i,j)|: %
Hello all,
(A) I have sent a few e-mails regarding some questions I have..but I got no
response. Please I do not need some help in this as I tried to resolve on my
own but in vain. I am trying to calculate the electron phonon coefficient
lambda using matdyn.x with the option dos=.true.. I used p
Hello all,
I have encountered an old post about q2r.x with ibravais=0 in espresso-5.0.1. I
have read that q2r.x has problems reading the 'dyn' files..I am getting an
error:
"%%
Error in routine init (1): nc alre
Hello all,
I have done an scf calculation on a structure and obtained that the pressure is
-16Kbar. I tried to relax it using 'vc-relax' requiring that the pressure be
0.0. I was able to get the new coordinates of the atoms (lattice constant did
not change!) and the pressure was -0.01 KBHowe
Thank you Professor Paolo
> From: paolo.giannozzi at uniud.it
> To: pw_forum at pwscf.org
> Date: Fri, 28 Mar 2014 10:29:53 +0100
> Subject: Re: [Pw_forum] Vc-relax issue
>
> On Thu, 2014-03-27 at 22:05 +0300, Elio Physics wrote:
>
> > I have done an scf calculation
Hello all,
I am still having a problem with relaxing a structure (hexagonal).. The initial
pressure was calculated to be -12 kbars. I managed to reduce the pressure to
0.02 and the total force to 0.0007 using vc-relax. However when I ran a scf
calculation on the relaxed structure , the pressure
Hello All,
I am trying to relax a system such that the force on each atom is less than 1
x10^(-4) and P=0.0. I have succeeded in reducing P to zero by playing with the
lattice parameter alat; however the force on few atoms is still large
(10^(-2)). I have 'vc-relaxed' the system but when I ru
Hello all,
I am doing electron phonon calculations and I would like to ask two questions:
(1) I have realized that supposidely for the Gamma point, the calculations
gave:
lambda( 1)= 0. gamma=0.00 GHz lambda( 2)= 0. gamma=
0.00 GHz lambda( 3)= 0. gamma=0.
Thanks Prof Paulo for your help
ElioUniversidade Federal de RondoniaBrasil
> From: paolo.giannozzi at uniud.it
> To: pw_forum at pwscf.org
> Date: Mon, 23 Jun 2014 18:21:30 +0200
> Subject: Re: [Pw_forum] Restarting of phonon calculations
>
> On Mon, 2014-06-23 at 18:40 +0300,
Hello everyone; whenever i am trying to execute q2r.x, I get the following
error when it starts reading file "elphag2ga.dyn16".
q= 0. -0.19245009 0. q= -0. 0.19245009 0.
reading force constants from file elphag2ga.dyn16rank 0 in job 1 caused
collective a
An update on the error: when I looked in the .err file, the message displayed
was:
forrtl: severe (59): list-directed I/O syntax error, unit 1, file
/home_cluster/./elph-alphag2-PBE-NEW/elphag2ga.dyn16Image
PCRoutineLineSourceq2r.x
Hello all,
I have calculated the electron phonon interaction of a system I am working on
and got the following results:
Electron-phonon coupling constant, lambda
Broadening 0.0050 lambda 0.0004 dos(Ef) 0.0038 Broadening 0.0100
lambda 0.0630 dos(Ef) 0.5291 Broadening 0.0150 l
Hello everyone. I still have some confusion regarding the convergence of the
calculations of the electron phonon coupling, lambda.
I have tested this for a simple system such as bilayer graphene... I have
chosen a cutoff energy of 60Ry and a cutoff density ecutrho of 540 Ry ( 9 times
the value
Hello everyone. I still have some confusion regarding the convergence of the
calculations of the electron phonon coupling, lambda.I have tested this for a
simple system such as bilayer graphene... I have chosen a cutoff energy of 60Ry
and a cutoff density ecutrho of 540 Ry ( 9 times the value o
Dear all,
I am trying to optimize a structure I am working on. Firstly, I try to find
what is the lattice constant that gives the minimum energy. When this value is
used and an scf calculation is performed, The pressure is not exactly zero ( ~
- 2.45 Kbars) and the forces on individual atoms are
Dear all,I have a question about how to plot a2F(w) versus w. In fact just a
confirmation: To plot w versus a2F total, does it mean i have to plot the 3rd
column versus the 2nd? The columns seem intertwined together. Please can anyone
clarify this. A part of one of the a2F.dos files is:
# Elia
Dear all,
I want to use lambda.x to calculate the electron phonon coupling and Tc. Some
of my phonon grids defined by (nq1, nq2, nq3) have odd number of points such as
3, 7, 13, 21 . My question is how can I define the grid in kpoints.x to produce
3, 7, 13 or 21 points?
If it is not possibl
Dear all,
I want to use lambda.x to calculate the electron phonon coupling and Tc. Some
of my phonon grids defined by (nq1, nq2, nq3) have odd number of points such as
3, 7, 13, 21 . My question is how can I define the grid in kpoints.x to produce
3, 7, 13 or 21 points?
If it is not possibl
Dear all, I am trying to plot The Eliashberg function and the electron phonon
parameter in terms of the frequencies. I know that matdyn.x produces these two
files and that alpha^2F data is found in a2FDos.X files .
1- Where can I find the lambda (w) information?
2- How can I plot these graphs
okyo.ac.jp
--
From: users On Behalf Of Elio
Physics
Sent: Monday, May 28, 2018 9:19 AM
To: Quantum Espresso users Forum
Subject: [QE-users] alpha^2F (w) and lambda (w)
Dear all, I am trying to plot The Eliashberg function and the elect
ot be used.
Best regards,
Mitsuaki Kawamura
From: users On Behalf Of Elio
Physics
Sent: Tuesday, May 29, 2018 10:02 PM
To: Quantum Espresso users Forum
Subject: Re: [QE-users] alpha^2F (w) and lambda (w)
Dear Mitsuaki,
Thanks for your reply. I just want to add more question regards the points
p
Dear all,
I am trying to produce the Hamiltonian of bcc Fe using wannier_ham.x
executable. However I am facing an error:
"Wannier orthogonalization failed on k-point..."
I know that this error is due to not having enough bands for all kpoints.
However I find it difficult to get this informatio
Dear all,
I am trying to produce the Hamiltonian of bcc Fe using wannier_ham.x
executable. However I am facing an error:
"Wannier orthogonalization failed on k-point..."
I know that this error is due to not having enough bands for all kpoints.
However I find it difficult to get this informatio
Dear all,
I am trying to perform some calculations on Black Phosphorus (BP). To get the
atomic positions I used the Crystal Builder, where I have chosen the lattice
type to be base centered orthorhombic. The "builder" produced a set of
cartesian and fractional (in terms of the primitive cel
-0.10168 1.10168 0.08056
P -0.60168 0.60168 0.41944
P -0.39832 1.39832 0.58056
P 0.39832 0.60168 0.41944
These two atom positions have the same coordinate. This could be the problem.
Duc-Long
On 1/12/2016 6:44 AM, Elio Physics wrote:
Dear all,
I am trying to perform some calculations on Black
!!!
That was also why pwscf showed that error.
Duc-Long
On 1/12/2016 7:46 AM, Elio Physics wrote:
Dear Duc-Long,
thanks for your response. I do not think they have the same coordinate. The "y"
coordinate of one is 0.10168 while that of the 2nd is 1.10168, that is a
difference of 1 a
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