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 mentioned error still
On Thu, Mar 17, 2022 at 8:12 AM alexander de la Luz
wrote:
Error in routine phq_readin (1):
The phonon code with DFT-D3 not yet available
looks perfectly clear to me.
Paolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine,
Dears QE users
I have a problem when I try to calculate an infrared using the versions 6.6 and
7.0 of QE.
1.- I used pw.x to optimizar the geometry of a arcille (Montmorillonite)
calculation = 'vc-relax',
restart_mode='from_scratch',
prefix='motmo60'
pseudo_dir =
(EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
From: users on behalf of deepti
rajpoot
Sent: Monday, February 28, 2022 12:15:32 PM
To: users@lists.quantum-espresso.org
Subject: [QE-users] Error in ph.x calculation
Dear Users
I am
Dear Users
I am facing a problem during phonon calculation at gamma point as well as
in phonon dispersion for 20 atom cell with Hubbard U corrections using QE
6.5/6.6/7.0. It is printing d2ns_bare matrix as bellow
Calculating the d2ns_bare matrix. It might take a while!
k point # 1
Dear Satyasiban Dash,
If you're a Unix user, you can run dos2unix via terminal (command
line shell). There's also other ways to do that. See the link below:
https://support.microfocus.com/kb/doc.php?id=7014821
Hope it helps.
Best wishes,
Marcelo Albuquerque
Ph.D. Candidate
Institute of
There is nothing visibly wrong in your input file (it works for me), but
please consider that invisible or barely visible special characters, e.g.
characters, tabulators, non-standard windows ' and " characters,
may produce errors on read
Paolo
On Thu, Jun 17, 2021 at 7:42 PM Satyasiban Dash
Dear members,
I have been trying to calculate phonon spectra using qe-6.7 .Although I am
able to calculate scf , I am facing a namelist error in case of ph.x .
Please point out what's going wrong
scf file
calculation = 'scf'
etot_conv_thr = 4.00d-05
forc_conv_thr =
D :
https://orcid.org/-0002-9474-2181 中国散裂中子源 | CSNS 中子科学部 | Dongguan Neutron
Science Center 中国广东省东莞市 | Dongguan, Guangdong, P. R. China
-Original Messages-
From:"Paolo Giannozzi"
Sent Time:2020-10-13 16:23:03 (Tuesday)
To: "Quantum ESPRESSO users Forum"
Cc:
Subject
nt Time:*2020-10-13 15:55:32 (Tuesday)
> *To:* "Quantum ESPRESSO users Forum"
> *Cc:*
> *Subject:* Re: [QE-users] Error in ph.x
>
> Note however that gfortran 4.8.3 is very old and may not be able to
> compile QE (but it should be recognized by configure)
>
&
-9474-2181 中国散裂中子源 | CSNS 中子科学部 | Dongguan Neutron
Science Center 中国广东省东莞市 | Dongguan, Guangdong, P. R. China
-Original Messages-
From:"Paolo Giannozzi"
Sent Time:2020-10-13 15:55:32 (Tuesday)
To: "Quantum ESPRESSO users Forum"
Cc:
Subject: Re: [QE-users] Error in
;
> > Best regards,
> >
> > LIANG Xiongyi
> >
> > Postdoctoral Fellow
> >
> > City University of Hong Kong
> >
> > *From: *LEUNG Clarence <mailto:liangxy...@hotmail.com>
> > *Sent: *2020年10月13日11:29
> > *To: *Quantum ESPRESSO users Forum u
-espresso.org
Subject: Re: [QE-users] Error in ph.x
You can compile qe 6.6 in exactly the same way as 6.3. If someone else
did it for you ask him/her for help.
kind regards
On 10/13/20 5:43 AM, LEUNG Clarence wrote:
> I also have mpiifor:
>
> which mpiifort
>
!
Best regards,
LIANG Xiongyi
Postdoctoral Fellow
City University of Hong Kong
*From: *LEUNG Clarence <mailto:liangxy...@hotmail.com>
*Sent: *2020年10月13日11:29
*To: *Quantum ESPRESSO users Forum <mailto:users@lists.quantum-espresso.org>
*Subject: *Re: [QE-users] Error in ph.x
Dear Lore
PRESSO users Forum<mailto:users@lists.quantum-espresso.org>
Subject: Re: [QE-users] Error in ph.x
Dear Lorenzo,
Thanks for your suggestion. When I compile QE6.6, an error happens as follows:
configure error fortran could not compile .f90 files
I have checked the gfortran in my PC:
GNU Fortran
,
Clarence
From: Lorenzo Paulatto<mailto:paul...@gmail.com>
Sent: 2020年10月13日 1:00
To: users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org>
Subject: Re: [QE-users] Error in ph.x
use qe6.5 or 6.6
regards
On 10/12/20 6:52 PM, LEUNG Clarence wrote:
> The Versi
use qe6.5 or 6.6
regards
On 10/12/20 6:52 PM, LEUNG Clarence wrote:
The Version of QE I used is QE630. Thanks.
Original message
From: LEUNG Clarence
Date: 13/10/2020 00:50 (GMT+08:00)
To: users@lists.quantum-espresso.org
Subject: [QE-users] Error in ph.x
Dear QEuser
The Version of QE I used is QE630. Thanks.
Original message
From: LEUNG Clarence
Date: 13/10/2020 00:50 (GMT+08:00)
To: users@lists.quantum-espresso.org
Subject: [QE-users] Error in ph.x
Dear QEuser,
Recently, I come across a problem in runing ph.x as follow
Dear QEuser,
Recently, I come across a problem in runing ph.x as follow:
%%
Error in routine phq_readin (1):
The phonon code with LDA+U is not yet available
Thank you. I had to use 'cg' because I was running into problems during
EPW calculations if I used Davidson.
Am 26.09.2018 um 09:18 schrieb Paolo Giannozzi:
Please see here: https://gitlab.com/QEF/q-e/issues/64 . Workaround:
use Wyckoff positions if you know them. Thank you for reporting this
Please see here: https://gitlab.com/QEF/q-e/issues/64 . Workaround: use
Wyckoff positions if you know them. Thank you for reporting this problem
Paolo
PS: don't use 'cg' unless you have good reasons to: it is usually much
slower than Davidson
On Tue, Sep 25, 2018 at 12:24 PM, Noé Mascello
Hi Paolo
It should be P4/ncc (#130). I checked it with FINDSYM from the ISOTROPY
suite.
Regards,
Noé
Am 25.09.2018 um 10:38 schrieb Paolo Giannozzi:
It might be yet another case of "quasi-symmetric" system. What is the
expected symetry group of your material?
Paolo
On Mon, Sep 24, 2018
It might be yet another case of "quasi-symmetric" system. What is the
expected 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
Dear QE users,
I meet an unexpected error in ph.x
Alpha used in Ewald sum = 2.8000
negative rho (up, down): 6.879E-05 8.897E-05
PHONON : 1d 11h27m CPU1d 13h41m WALL
Representation #196 mode # 196
Self-consistent Calculation
Dear QE users,
I meet an unexpected error in ph.x
Alpha used in Ewald sum = 2.8000
negative rho (up, down): 6.879E-05 8.897E-05
PHONON : 1d 11h27m CPU1d 13h41m WALL
Representation #196 mode # 196
Self-consistent Calculation
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