Dear QE users,
In the last process of phonon calculation, I got: "Error in routine
set_irr_sym_new (2022): wrong representation ".
To solve this issue, based on similar discussions in forum, I uncommented "
define __UNIFORM_DISTRIB" in random_matrix.f90 but the m
the cutoff energy for both
wave functions and charge density, turning off the symmetry
(search_sym=.false.), but all of them failed. And then I changed version of QE
from 6.4.1 to 7.1, the error message also changed into “Error in routine
set_irr_sym_new (111): wrong representation”.
So does a
I have been using ph.x very happily for a variety of rhombohedral crystals
with R3c symmetry In only one case, one q point (q=[0.25 0.25 0.25] in
crystal coordinates) ends with an error" Error in routine
set_irr_sym_new (722): wrong representation. "The error occurs
etting an error in phonon calculation for a large super cell with 64
> atoms, but scf works fine.
> Please kindly suggest how to fix it.
>
> Error in routine set_irr_sym_new (3522):
> wrong representation
>
> *Thanks and Regards*
> *Soumendra Kumar Das*
> *Postdoc. Research
Dear QE users,
I am getting an error in phonon calculation for a large super cell with 64
atoms, but scf works fine.
Please kindly suggest how to fix it.
Error in routine set_irr_sym_new (3522):
wrong representation
*Thanks and Regards*
*Soumendra Kumar Das*
*Postdoc. Research Scholar*
*School
in my calculation of2H-NbS2??s phonon, ph.x can't get calculation
rusult. in the end of ph.out, i can see:
%%
Error in routine set_irr_sym_new (822):
wrong representation
trying to compute phonon properties of a garnet (spacegroup Ia-3d)
>>>> structure, and the computation is working perfectly well with version
>>>> 5.3.0, but I have an error message for versions 6.2, 6.3MaX, 6.4 and 6.4.1
>>>> (I did not compile 6.5, yet):
>>>>
he computation is working perfectly well with version
>>> 5.3.0, but I have an error message for versions 6.2, 6.3MaX, 6.4 and 6.4.1
>>> (I did not compile 6.5, yet):
>>>
>>>
>>> %%
>>> Error in routine set_irr_sym_new (1622):
>>>
encouraged me to take a look at the subroutine
set_irr_sym_new and identified the line that was responsible for the error:
if (jpert.ne.ipert .and. abs(wrk)> 1.d-6 ) &
call errore('set_irr_sym_new','wrong
representation',100*irr+10*jper
computation is working perfectly well with version
> 5.3.0, but I have an error message for versions 6.2, 6.3MaX, 6.4 and 6.4.1
> (I did not compile 6.5, yet):
>
>
> %%
> Error in routine set_ir
):
%%
Error in routine set_irr_sym_new (1622):
wrong representation
%%
stopping ...
Would you have an idea on the origin of this error?
the scf input
...@student.ethz.ch>> wrote:
Dear Quantum Espresso community,
I have a structure where the phonon calculation for a single
irreducible q-point fails (it works for all other q-points),
rendering the error:
/Error in routine set_irr_sym_new/
/wrong r
xpected symetry group of your material?
>
> Paolo
>
> On Mon, Sep 24, 2018 at 12:07 AM, Noé Mascello
> wrote:
>
>> Dear Quantum Espresso community,
>>
>> I have a structure where the phonon calculation for a single irreducible
>> q-point fails (it
p 24, 2018 at 12:07 AM, Noé Mascello <mailto:m...@student.ethz.ch>> wrote:
Dear Quantum Espresso community,
I have a structure where the phonon calculation for a single
irreducible q-point fails (it works for all other q-points),
rendering the error:
/Error in rout
reducible
> q-point fails (it works for all other q-points), rendering the error:
>
> *Error in routine set_irr_sym_new*
>
> *wrong representation*
>
> I am using version 6.2.1.
>
> I've seen that this problem has come up before but there wasn't always a
> wor
Dear all QE users and developers,
I've been trying to run a phonon calculation on a zeolite which consists of 72
atoms and I get the following error which I have no clue what to do for. Any
help would be appreciated.
task #99
from set_irr_sym_new : error # 5622
wrong
Dear QE users,
During the phonon calculation in QE 6.0 I got the following error:
Error in routine set_irr_sym_new (1122):
wrong representation
Dear Dr. Lorenzo Paulatto and QE experts,
I have a question about phonon calculation with qe-6.0 for large unit cell.
Recently, I encountered
an error like "Error in routine set_irr_sym_new (1322): wrong representation"
in the phonon calculations
for two compounds, in which th
.com>
> wrote:
>
> > When does this happen? at the beginning of the phonon calculation or
> later?
> >
> > Paolo
> >
> > On Tue, Nov 8, 2016 at 1:22 PM, Antoine JAY <
> antoine@polytechnique.edu
> > > wrote:
> >
> >> Hel
phonons on gamma-boron at 30 GPa (using GGA), I have this
>> message:
>> from set_irr_sym_new : error # 2111
>> wrong representation
>>
>> I send down the atomic positions as I know from previous mail (Lorenzo
>> Paulatto 2012-07-23) t
Tue, Nov 8, 2016 at 1:22 PM, Antoine JAY <antoine@polytechnique.edu
> > wrote:
>
>> Hello community & developers,
>>
>> Performing phonons on gamma-boron at 30 GPa (using GGA), I have this
>> message:
>> from set_irr_sym_new : error # 2111
; message:
> from set_irr_sym_new : error # 2111
> wrong representation
>
> I send down the atomic positions as I know from previous mail (Lorenzo
> Paulatto 2012-07-23) that you need some tests to find a reliable way to
> generate the initial random pseudo-dynamic
Hello community & developers,
Performing phonons on gamma-boron at 30 GPa (using GGA), I have this message:
from set_irr_sym_new : error # 2111
wrong representation
I send down the atomic positions as I know from previous mail (Lorenzo
Paulatto 2012-07-23) that you need some t
;>
>> I want to calculate x photons as described below:
>>
>> first run scf calculation, then a nscf calculation, then a ph.x run for a
>> while and then stopped.
>>
>> the output is below:
>>
>> %%
put is below:
%%
Error in routine set_irr_sym_new (5722):
wrong representation
%%
stopping ...
what should I do?
thank you in advance,
Abdullah
This email a
tion, then a ph.x run for a
> while and then stopped.
>
> the output is below:
>
> %%%
> %%%
> Error in routine set_irr_s
set_irr_sym_new (5722):
wrong representation
%%
stopping ...
what should I do?
thank you in advance,
Abdullah
This email and any files transmitted with it are confidential
%%
Error in routine set_irr_sym_new (5722):
wrong representation
%%
stopping ... )
What do I have to do?
Thank you in advance,
Abdullah
This email and any files transmitted
Hi Paolo,
Thanks for your prompt reply.
I went back to check the code path again.
I was only using -D__LINUX_ESSL never -D__ESSL.
So I made a mistake (sorry for the confusion) in my previous analysis.
Actually, cdiagh_lapack seems causing problems.
Now I set
#if defined (__ESSL) || defined
Hi
as far as I now, you should NOT use "-D__ESSL" on BGQ machines, but
"-D__LINUX_ESSL". Also please not that irreps are build using a stochastic
algorithms so their phases are quite unpredictable. Anyway: if it works for
you, it's fine: the performance penalty should be negligible, or even
Hi all,
When I performed phonon calculation in QE 5.3.0 on BGQ,
I got set_irr_sym_new
%
Error in routine set_irr_sym_new (211):
wrong representation
%
This error doesn't appear all the time but on some specific q points in a
grid
Dear PW community,
I have the following error
Error in routine set_irr_sym_new (511):
wrong representation
That I cannot get rid off while trying to do a phonon calculation.
My PH input
--
recover = .true.,
prefix = 'x',
fildyn = 'x.dyn',
ldisp= .true.,
epsil
:41 AM, Alwaleed Adllan <waleed_abu...@hotmail.com>
wrote:
> Dear quantum espresso users
>
> I am running Phonon calculation for BaF2 324 atoms simple cubic
> supercell. I got the following error
>"Error in routine set_irr_sym_new (8122):
> wrong represent
Dear quantum espresso users
I am running Phonon calculation for BaF2 324 atoms simple cubic
supercell. I got the following error
"Error in routine set_irr_sym_new (8122):
wrong representation"
using quantum espresso-5.0.2
the same calculation is running for scf without
am running Phonon calculation for BaF2 324 atoms simple cubic
> > supercell. I got this error
> > "Error in routine set_irr_sym_new (8122):
> > wrong representation"
> > using quantum espresso-5.2
>
> nonexistent version
>
> P.
>
>
On Sat, 2014-10-18 at 17:01 +0300, Alwaleed Adllan wrote:
>
> I am running Phonon calculation for BaF2 324 atoms simple cubic
> supercell. I got this error
> "Error in routine set_irr_sym_new (8122):
> wrong representation"
> using quantum espresso
Dear quantum espresso group
I am running Phonon calculation for BaF2 324 atoms simple cubic supercell
I got this error
"Error in routine set_irr_sym_new (8122):
wrong representation"
using quantum espresso-5.2
the same calculation is running for scf without any error
any he
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