Send users mailing list submissions to
[email protected]
To subscribe or unsubscribe via the World Wide Web, visit
https://lists.quantum-espresso.org/mailman/listinfo/users
or, via email, send a message with subject or body 'help' to
[email protected]
You can reach the person managing the list at
[email protected]
When replying, please edit your Subject line so it is more specific
than "Re: Contents of users digest..."
Today's Topics:
1. Convergence issue with the mbJ TB09 functional (Banhi Chatterjee)
2. Regarding dos under the application of transverse electric
field (Satyasiban Dash ph19d005)
3. Re: Convergence issue with the mbJ TB09 functional
(Fabrizio Ferrari Ruffino)
4. Re: Alpha_mix not resolving ph.x convergence failure
(Jessica Johnson)
5. difference in lattice parameters with USPP and ONCV NC PPs
(Jos? Xavier)
6. Re: Proper scf input file for study SOC effect on magnetic
insulator (Nuttachai Jutong)
----------------------------------------------------------------------
Message: 1
Date: Mon, 11 Jul 2022 16:45:25 +0200
From: Banhi Chatterjee <[email protected]>
To: [email protected]
Subject: [QE-users] Convergence issue with the mbJ TB09 functional
Message-ID: <[email protected]>
Content-Type: text/plain; charset="us-ascii"
Dear uses and developers,
I am trying to run a calculation (with QE v 6.7 ) with the mbJ
functional using the following input:
&SYSTEM
degauss = 1.0049585400d-02
ecutrho = 6.0000000000d+02
ecutwfc = 6.0000000000d+01
ibrav = 0
nat = 16
nosym = .false.
ntyp = 3
occupations = 'smearing'
smearing = 'm-v'
input_dft = 'tb09'
/
However, I end up with the error:
Error in routine cdiaghg (121):
eigenvectors failed to converge
The calculation converges with the vDW functional.
I have seen a discussion on a similar issue in the following post.
https://lists.quantum-espresso.org/pipermail/users/2019-November/043591.html
However, the solution as suggested by Fabrizio: "
I added some lines in the attached file 'Modules/xc_mgga_drivers.f90'
so
that, by replacing it with the original one, you should be able to set
the
c parameter in tb09."
I cannot find the attached file to proceed with this anymore. I would
appreciate any help on this issue.
Regards
Banhi
--
Dr. Banhi Chatterjee
Post-doctoral researcher
Jozef stefan Institute, Ljubljana, Slovenia
e-mail: [email protected]
[email protected]
-------------- next part --------------
An HTML attachment was scrubbed...
URL:
<http://lists.quantum-espresso.org/pipermail/users/attachments/20220711/69350b1c/attachment-0001.html>
------------------------------
Message: 2
Date: Mon, 11 Jul 2022 20:18:55 +0530
From: Satyasiban Dash ph19d005 <[email protected]>
To: Quantum ESPRESSO users Forum <[email protected]>
Subject: [QE-users] Regarding dos under the application of transverse
electric field
Message-ID:
<cak6dtvcw--edjtks38dggkfxicmy2pcep5zqois4yl3eaop...@mail.gmail.com>
Content-Type: text/plain; charset="utf-8"
Dear Users,
I am trying to study the variation of density of states of a slab model
with the application of an electric field. When I calculated PDOS and
DOS
with the field I get the variation but the whole dos is shifting by
some
amount even after subtracting fermi energy. Is it okay if there is
shift
throughout the dos even after subtracting fermi energy both the case?
Thank You.
Satya
PhD Scholar
IIT Madras
-------------- next part --------------
An HTML attachment was scrubbed...
URL:
<http://lists.quantum-espresso.org/pipermail/users/attachments/20220711/8a2d1746/attachment-0001.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: 11.jpg
Type: image/jpeg
Size: 129369 bytes
Desc: not available
URL:
<http://lists.quantum-espresso.org/pipermail/users/attachments/20220711/8a2d1746/attachment-0001.jpg>
------------------------------
Message: 3
Date: Mon, 11 Jul 2022 15:02:20 +0000
From: Fabrizio Ferrari Ruffino <[email protected]>
To: Quantum ESPRESSO users Forum <[email protected]>
Subject: Re: [QE-users] Convergence issue with the mbJ TB09 functional
Message-ID:
<vi1pr07mb5757c2b17f28094360a2279fa5...@vi1pr07mb5757.eurprd07.prod.outlook.com>
Content-Type: text/plain; charset="us-ascii"
Dear Banhi,
this is the file you were looking for. However, I strongly suggest you
to get a newer (ideally the latest) QE release, since there have been
a lot of changes in the dft part since v6.7, including the management
of the libxc external parameters which now should be simpler (you can
have a look at the libxc section in the user_guide).
Cheers,
Fabrizio
________________________________
From: users <[email protected]> on behalf of
Banhi Chatterjee <[email protected]>
Sent: Monday, July 11, 2022 4:45 PM
To: [email protected] <[email protected]>
Subject: [QE-users] Convergence issue with the mbJ TB09 functional
Dear uses and developers,
I am trying to run a calculation (with QE v 6.7 ) with the mbJ
functional using the following input:
&SYSTEM
degauss = 1.0049585400d-02
ecutrho = 6.0000000000d+02
ecutwfc = 6.0000000000d+01
ibrav = 0
nat = 16
nosym = .false.
ntyp = 3
occupations = 'smearing'
smearing = 'm-v'
input_dft = 'tb09'
/
However, I end up with the error:
Error in routine cdiaghg (121):
eigenvectors failed to converge
The calculation converges with the vDW functional.
I have seen a discussion on a similar issue in the following post.
https://lists.quantum-espresso.org/pipermail/users/2019-November/043591.html
However, the solution as suggested by Fabrizio: "
I added some lines in the attached file 'Modules/xc_mgga_drivers.f90'
so
that, by replacing it with the original one, you should be able to set
the
c parameter in tb09."
I cannot find the attached file to proceed with this anymore. I would
appreciate any help on this issue.
Regards
Banhi
--
Dr. Banhi Chatterjee
Post-doctoral researcher
Jozef stefan Institute, Ljubljana, Slovenia
e-mail: [email protected]<mailto:[email protected]>
[email protected]<mailto:[email protected]>
-------------- next part --------------
An HTML attachment was scrubbed...
URL:
<http://lists.quantum-espresso.org/pipermail/users/attachments/20220711/229a1d34/attachment-0001.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: xc_mgga_drivers.f90
Type: text/x-fortran
Size: 14187 bytes
Desc: xc_mgga_drivers.f90
URL:
<http://lists.quantum-espresso.org/pipermail/users/attachments/20220711/229a1d34/attachment-0001.bin>
------------------------------
Message: 4
Date: Mon, 11 Jul 2022 19:41:46 +0000
From: Jessica Johnson <[email protected]>
To: "[email protected]"
<[email protected]>
Subject: Re: [QE-users] Alpha_mix not resolving ph.x convergence
failure
Message-ID:
<bl0pr14mb36021af42c892142f5ce952eb1...@bl0pr14mb3602.namprd14.prod.outlook.com>
Content-Type: text/plain; charset="us-ascii"
Hello,
I wanted to follow up on this thread with a solution to my previous
issue and a related, but new issue.
For the system I posted about previously, (the 1T phase of MoS2 with H
adsorption), I was able to get the phonons calculation to converge by
reducing conv_thr in the scf calculation even further. It was 1e-10;
lowering it to 1e-16 led my subsequent phonons calculation to
complete.
I am also looking at the 1H phase of MoS2. I am racking my brain, but
I cannot figure out what I am doing wrong. I've tried: 1) adjusting
alpha_mix(i), 2) lowering the convergence threshold in the scf step,
3) gaussian smearing or no gaussian smearing, 4) increasing the
threshold in the ph.x step, 5) repeating the relaxation step with a
tighter conv_thr, 6) increasing "maxter" in .f90 file, and possibly
some other parameters I am forgetting at the moment.
I am using the norm-conserving, scalar relativistic PBE potential from
pseudo dojo (was my choice in pp or functional the mistake?). Please
find my input files below:
&CONTROL
calculation = 'scf'
prefix = '1H_0'
pseudo_dir = '.'
title = '1H layers'
verbosity = 'high'
/
&SYSTEM
A = 6.385866
B = 6.385866
C = 14
cosAB = -0.5
cosAC = 0
cosBC = 0
!degauss = 0.005
ecutrho = 368
ecutwfc = 92
ibrav = 4
input_dft = 'BEEF-vdW'
nat = 12
ntyp = 2
!occupations = 'smearing'
!smearing = 'gaussian'
/
&ELECTRONS
conv_thr = 5e-15
/
&IONS
/
&CELL
cell_dofree = 'epitaxial_ab'
/
ATOMIC_SPECIES
Mo 95.95 Mo_HER.upf
S 32.066 S_HER.upf
ATOMIC_POSITIONS (crystal)
Mo -0.0000000000 -0.0000000000 0.2500001541
S 0.1666664325 0.3333333650 0.3617461091
S 0.1666664465 0.3333333930 0.1382538265
Mo 0.0000001753 0.5000000876 0.2499999935
S 0.1666664325 0.8333335675 0.3617461091
S 0.1666664465 0.8333335535 0.1382538265
Mo 0.4999999124 -0.0000001753 0.2499999935
S 0.6666665000 0.3333335000 0.3617463074
S 0.6666665000 0.3333335000 0.1382537513
Mo 0.4999999124 0.5000000876 0.2499999935
S 0.6666666350 0.8333335675 0.3617461091
S 0.6666666070 0.8333335535 0.1382538265
K_POINTS (automatic)
8 8 1 0 0 0
=============================================================
Phonon calculation 1H_0
&inputph
prefix = '1H_0'
fildyn = '1H_0.1.G'
tr2_ph = 1.0d-12
alpha_mix(1) = .4
alpha_mix(10) = .2
alpha_mix(15) = .1
/
0.0 0.0 0.0
Thank you again for your insights.
Jessica Johnson
graduate student
Materials Science and Engineering Department
Rutgers University, New Brunswick, New Jersey
________________________________
From: Jessica Johnson <[email protected]>
Sent: Monday, May 16, 2022 3:46 PM
To: [email protected] <[email protected]>
Subject: Re: [QE-users] Alpha_mix not resolving ph.x convergence
failure
I see- that may do the trick. My university platform will be down for
a couple of days for scheduled maintenance, but I will implement this
suggestion as soon as it is back up.
Thank you very much for your help,
Jessica
________________________________
From: users <[email protected]> on behalf of
Pietro Davide Delugas <[email protected]>
Sent: Friday, May 13, 2022 2:46 AM
To: [email protected] <[email protected]>
Subject: Re: [QE-users] Alpha_mix not resolving ph.x convergence
failure
Hello
many times it works better if you reduce alpha_mix gradually. For
example with
alpha_mix(10) = 0.3
and
alpha_mix (15) = 0.1
you use default value for alpha_mix in first 10 iterations, then you
reduce it to 0.3, and to 0.1 after 15th iteration.
Pietro
On 5/13/22 00:06, Jessica Johnson wrote:
Hello QE users,
I am having trouble converging a phonons calculation. The archives
indicate that many users were able to solve this problem reducing the
default value of alpha_mix(1) to .1 or .2. I have tried many values
from .01 - .9 and I end up with the calculation being unable to
converge. In addition, I have lowered the convergence threshold for
the scf calculation thinking that would set up the phonons calculation
to converge more easily. I have also varied the nq1, nq2, k1 and k2
values. Neither of the latter two changes made much difference
I am using espresso + d3q (version number I am unsure of, however the
release date is Dec. 12, 2021).
My ultimate goal is to use the d3_q2r.x and d3_qha.x executables to
compute adsorption of H onto MoS2 layers.
Here are my pw.x and ph.x input files for H adsorbed onto the Mo site:
________________________________________________________
&CONTROL
calculation = 'scf'
prefix = '1T_H_Mo_0'
pseudo_dir = '.'
title = '1T layers'
verbosity = 'high'
/
&SYSTEM
A = 6.385866
B = 6.385866
C = 14
cosAB = -0.5
cosAC = 0
cosBC = 0
degauss = 0.005
ecutrho = 368
ecutwfc = 92
ibrav = 4
input_dft = 'BEEF-vdW'
nat = 13
ntyp = 3
occupations = 'smearing'
smearing = 'gaussian'
/
&ELECTRONS
conv_thr = 1e-10
/
&IONS
/
&CELL
cell_dofree = 'epitaxial_ab'
/
ATOMIC_SPECIES
Mo 95.95 Mo_HER.upf
S 32.066 S_HER.upf
H 1.00794 H_HER.upf
ATOMIC_POSITIONS crystal
Mo 0.0000010000 -0.0000010000 0.2432527978
S 0.3387936710 0.1693960855 0.1415931532
S 0.1716523937 0.3433032874 0.3652990281
H -0.0000005000 0.0000000000 0.3685376338
Mo 0.4770138961 -0.0459752078 0.2481206178
S 0.8306049145 0.1693960855 0.1415931532
S 0.6666670000 0.3333325000 0.3420643699
Mo 0.4770138961 0.5229861039 0.2481206178
S 0.8306049145 0.6612073290 0.1415931532
S 0.6566962126 0.8283471063 0.3652990281
Mo 0.0459752078 0.5229861039 0.2481206178
S 0.3333345000 0.6666665000 0.1232508011
S 0.1716523937 0.8283471063 0.3652990281
K_POINTS automatic
4 4 1 0 0 0
_____________________________________________________________
Phonon calculation 1T_H_Mo_0
&inputph
prefix = '1T_H_Mo_0'
fildyn = '1T_H_Mo_0.1.G'
tr2_ph = 1.0d-14
alpha_mix(1) = .1
ldisp = .true.
nq1 = 4
nq2 = 4
nq3 = 1
/
___________________________________________________________
Thank you in advance for your help on this matter, as it is one of the
tougher ones I have encountered using QE.
Jessica Johnson
graduate student
Materials Science and Engineering Department
Rutgers University, New Brunswick, New Jersey
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX
(www.max-centre.eu<https://nam02.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.max-centre.eu%2F&data=05%7C01%7Cjj611%40soe.rutgers.edu%7C57bc9cfdd4cb48b300c708da34ac64ce%7Cb92d2b234d35447093ff69aca6632ffe%7C1%7C0%7C637880212705115756%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=ashc21r4MAZKHTA2u1H9UAHdnEkhp7OxFlw%2FSpgAocM%3D&reserved=0>)
users mailing list
[email protected]<mailto:[email protected]>
https://lists.quantum-espresso.org/mailman/listinfo/users<https://nam02.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.quantum-espresso.org%2Fmailman%2Flistinfo%2Fusers&data=05%7C01%7Cjj611%40soe.rutgers.edu%7C57bc9cfdd4cb48b300c708da34ac64ce%7Cb92d2b234d35447093ff69aca6632ffe%7C1%7C0%7C637880212705115756%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=3dcqIXC0jHqSnK78RlTrnkoXCq6wO%2B6%2BsZTEYxtB5N8%3D&reserved=0>
-------------- next part --------------
An HTML attachment was scrubbed...
URL:
<http://lists.quantum-espresso.org/pipermail/users/attachments/20220711/a18f30ab/attachment-0001.html>
------------------------------
Message: 5
Date: Mon, 11 Jul 2022 23:22:37 +0000 (UTC)
From: Jos? Xavier <[email protected]>
To: Quantum ESPRESSO Users Forum <[email protected]>
Subject: [QE-users] difference in lattice parameters with USPP and
ONCV NC PPs
Message-ID: <[email protected]>
Content-Type: text/plain; charset=UTF-8
Dear users,
I'm trying to obtain the properties of the crystal of a drug (ibrav =
-12). At the beginning of this work, I was using the ONCV NC PPs from
the SG15 database and PseudoDojo (PBE), but both PPs gave me lattice
parameters shorter than the crystal values, after optimization. These
values were <2% shorter, but most of the literature shows that GGA
functionals give lattice parameters longer than experimental ones. So,
I changed to the US PPs downloaded from the QE website (also PBE), and
most of the values obtained after VC-relax were longer (<1%) than the
experimental (as I expected from the literature).
Since I want to perform calculations to get the optical and
vibrational properties of the crystal, I should use the NC PPs.
However, I'm afraid it could give me the wrong vibrational/optical
results. So, I would like to make some questions.
1- The input file was the same, So what could be the reason for that
(small) difference?
2- Despite the small difference between ONCV NC PPs and US PPs for my
lattice parameters, continuing using the first PP could give me a
wrong result in the next calculations?
3- Is it "wrong" to use the USPPs to perform the vc-relax calculation
and the ONCVNC for the other calculations?
4- Are there other ways to perform optical/vibrational/thermodynamic
calculations by using the USPP or PAW PPs? I read superficially about
BoltzTrap, but I don't know if it is possible.
Thanks for your time and help.
Sincerelly,
Jos? Xavier
UFRN - Brazil
------------------------------
Message: 6
Date: Tue, 12 Jul 2022 12:36:21 +0700
From: Nuttachai Jutong <[email protected]>
To: [email protected]
Subject: Re: [QE-users] Proper scf input file for study SOC effect on
magnetic insulator
Message-ID:
<CAPZ8uw3M5K+Cyu20JjH2c+CAWNKqyU3GyvV=-no5emd_p+p...@mail.gmail.com>
Content-Type: text/plain; charset="UTF-8"
Dear Iurii,
Thank you very much now everything is clear. The two-step procedures
don't need. Actually, this calculation aims to extract the model
Hamiltonian from MLWF implemented in wannier90. After that, the
topological spin structure will be calculated to study the topological
Hall effect/Skyrmion in EuO, EuS, and its heterostructure.
Thank you very much.
Best regards,
Nuttachai
------------------------------
Subject: Digest Footer
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples.
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
------------------------------
End of users Digest, Vol 180, Issue 9
*************************************
