Dear Willem
I will describe the procedure I used :
I use this input file for pw.x (scf.in):
calculation = 'scf',
pseudo_dir = '.',
title = ' 1 -1 2 2 -2 -1 2 -1 0fcc SL' ,
wf_collect = .true.,
/
ibrav = 0,
celldm(1) =10.2631064800 ,
Dear Carlos and Quantum Espresso friends,
I’m very happy to help you as I am grateful to the support
I receive from this mailing list.
However, I have a small request to you.
Could you elaborate a bit on exactly what you did.
As far as I understood you created the file, let’s say
“thermo.inp”
Dear Willem
Thank you very much for your suggestion of themo_pw.
This package has a nice feature that does exactly what I want.
I ran thermo_pw with this control file
_THERMO
find_ibrav=.TRUE.
what='scf',
/
using a pw.x input file with ibrav=0 , unit cell vectors and atomic
positions
Dear Carlos and Quantum Espresso friends,
In the past, I had severe problems with symmetry detection by Quantum Espresso.
I’m studying stepped surfaces, such as Pt(221) and Pt(533) with S_2 symmetry.
Depending on how I define the unit cell and the positions of the slab atoms
therein,
QE could or
Dear Paolo
Thank you very much for your feedback.
Is there any tool that I can use to convert the unit cell vectors and
atomic positions in a format so that q-e recognize the correct symmetry and
generates the appropriate input for q-e?
Best regards,
Carlos Reis.
On Mon, Mar 22, 2021 at 8:50
Well, no, it's the same problem that was reported some time ago. Your
lattice has a higher symmetry (tetragonal I) than triclinic (ibrav=14):
ibrav = 7, celldm(1) = 16.22739617, celldm(3) = 0.6324556
corresponding to crystal axes (alat units)
a(1) = ( 0.50
Very strange. I have opened an item in the "Issues" section:
https://gitlab.com/QEF/q-e/-/issues/301
Paolo
On Tue, Mar 16, 2021 at 7:26 PM Carlos Reis
wrote:
> Hello
>
> I use this file to perform a scf calculation
>
>
> calculation = 'scf',
>pseudo_dir = '.',
>wf_collect =
Hello
I use this file to perform a scf calculation
calculation = 'scf',
pseudo_dir = '.',
wf_collect = .true.,
/
ibrav = 14,
celldm(1) = 16.22739617
celldm(2) = 1.
celldm(3) = 0.77459667
celldm(4) = 0.64549723
celldm(5) = 0.64549723
half of Shenli
Zhang
Sent: Wednesday, November 13, 2019 5:46:27 PM
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Problem using ph.x with DFPT+U in QE 6.4.(1)
Dear Iurii and Paolo,
Thank you so much for all the advice! It works for me now. And I’ve tested a
bit to see which factor mat
on behalf of Timrov
Iurii
Reply-To: Quantum ESPRESSO users Forum
Date: Wednesday, November 13, 2019 at 4:54 AM
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Problem using ph.x with DFPT+U in QE 6.4.(1)
Dear Shenli and Paolo,
I changed a bit the input for PW and PH and it did not crash
On Wed, Nov 13, 2019 at 11:54 AM Timrov Iurii wrote:
Paolo: I do not know what to say why you obtain NaN's...
>
nor do I, since the NaN's have disappeared after I recompiled with debug
flags!
Paolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle
tum ESPRESSO users Forum
mailto:users@lists.quantum-espresso.org>>
Date: Tuesday, November 12, 2019 at 11:31 AM
To: "users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org>"
mailto:users@lists.quantum-espresso.org>>
Subject: Re: [QE-users] Problem usin
>
>
> *From: *users on behalf of
> Timrov Iurii
> *Reply-To: *Quantum ESPRESSO users Forum >
> *Date: *Tuesday, November 12, 2019 at 11:31 AM
> *To: *"users@lists.quantum-espresso.org" >
> *Subject: *Re: [QE-users] Problem using ph.x with DFPT+U in QE 6.4.(1)
>
Engineering
The University of Chicago
5640 South Ellis Avenue, Chicago, IL 60637
From: users on behalf of Timrov
Iurii
Reply-To: Quantum ESPRESSO users Forum
Date: Tuesday, November 12, 2019 at 11:31 AM
To: "users@lists.quantum-espresso.org"
Subject: Re: [QE-users] Problem using ph.x w
users@lists.quantum-espresso.org
Subject: [QE-users] Problem using ph.x with DFPT+U in QE 6.4.(1)
Dear all,
I’m testing phonon calculations using ph.x with DFPT+U in QE 6.4 and QE 6.4.1,
however the calculation always stops at the line “Calculating the dnsorth_cart
matrix…” with an output error “
Dear all,
I’m testing phonon calculations using ph.x with DFPT+U in QE 6.4 and QE 6.4.1,
however the calculation always stops at the line “Calculating the dnsorth_cart
matrix…” with an output error “forrtl: severe (174): SIGSEGV, segmentation
fault occurred”
I ran my system without U
Dear all,
I’m testing phonon calculations using ph.x with DFPT+U from QE 6.4, however the
calculation always stops at the line “Calculating the dnsorth_cart matrix…”
with an output error “forrtl: severe (174): SIGSEGV, segmentation fault
occurred” (Input and output attached).
I ran my system
As explained more than once: if you heavily rely upon symmetry, you should
provide your structure using the bravais lattice index and symmetric
positions with many significant digits, or better, with Wyckoff positions
Paolo
On Mon, Jun 10, 2019 at 5:33 PM Gopalan, Sanjay
wrote:
> Dear all,
>
>
Dear all,
I have been trying to calculate el-ph coupling constant for monolayer MoTe2
using QE and EPW.
While calculating the phonon energies using ph.x I get error as
task # 3
from divide_class : error # 1
Wrong classes for C_3v
But when I add the tag
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