Hello Pietro,
I'm sorry that was not clear in my question because i'm totally new to QE.
Yes, the structural relaxation
On Fri, May 31, 2019 at 5:00 AM
<[email protected]
<mailto:[email protected]>> wrote:
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Today's Topics:
1. Oxygen PAW Pseudopotentials have 3d core electrons. (Amreen
Bano)
2. parallelization of pw.x (Michal Krompiec)
3. Re: parallelization of pw.x (Giuseppe Mattioli)
4. Re: parallelization of pw.x (Pietro Delugas)
5. Re: parallelization of pw.x (Michal Krompiec)
6. Re: Output files for ph.x (Appleton, Robert J)
7. Re: Output files for ph.x (Paolo Giannozzi)
8. Re: higher total energy in the last stage of vc-relax (Kevin
May)
9. Core wavefunction (emin klc)
10. Re: Oxygen PAW Pseudopotentials have 3d core electrons.
(Paolo Giannozzi)
11. Large input problem (???)
12. Relaxation of CaCO3 (Hassan Ahmed Mohammed)
13. Re: Relaxation of CaCO3 (Pietro Davide Delugas)
----------------------------------------------------------------------
Message: 1
Date: Thu, 30 May 2019 08:53:55 -0500
From: Amreen Bano <[email protected]
<mailto:[email protected]>>
To: [email protected]
<mailto:[email protected]>
Subject: [QE-users] Oxygen PAW Pseudopotentials have 3d core
electrons.
Message-ID:
<CA+VtDcNJCri3s9f=TJk=e0rqk-xpa3wsovvsoeqayepcyly...@mail.gmail.com
<mailto:[email protected]>>
Content-Type: text/plain; charset="utf-8"
Dear all,
I am working Oxygen based clusters. After performing the Pdos
calculation i
found that O-3d states are also present. Why this is so? Is this
an error
in the PP file or something else. Kindly suggest me the if there
is any
problem with this PP.
Thanks in advance.
Amreen.
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Message: 2
Date: Thu, 30 May 2019 15:42:18 +0100
From: Michal Krompiec <[email protected]
<mailto:[email protected]>>
To: Quantum Espresso users Forum <[email protected]
<mailto:[email protected]>>
Subject: [QE-users] parallelization of pw.x
Message-ID:
<caowossppcqz4ntjirqi30hm5kqnyqrr5e-40u_2ropo2nqx...@mail.gmail.com
<mailto:caowossppcqz4ntjirqi30hm5kqnyqrr5e-40u_2ropo2nqx...@mail.gmail.com>>
Content-Type: text/plain; charset="utf-8"
Hello,
I am trying to run a calculation on a 2D slab with a bit of
adsorbate (119
atoms in total), and I would like to parallelize it as much as
possible. I
am using a 3 3 1 Monkhorst-Pack grid (so I have 5 k-points).
I tried using -npool 5 -nt 4 using 20 MPI processes and 5 threads per
process but, as it seems, the speedup was just 3.7x:
PWSCF : 1d 4h27m CPU 7h43m WALL
What could have gone wrong, is there anything "obvious" I can do to
diagnose the problem? I am using QE 6.4rc, compiled with gcc and
OpenMPI,
without ELPA.
Best regards,
Michal Krompiec
Merck KGaA and University of Southampton
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Message: 3
Date: Thu, 30 May 2019 17:14:44 +0200
From: Giuseppe Mattioli <[email protected]
<mailto:[email protected]>>
To: Quantum ESPRESSO users Forum <[email protected]
<mailto:[email protected]>>
Subject: Re: [QE-users] parallelization of pw.x
Message-ID:
<20190530171444.horde.la-caab3_eji1ko_pwre...@webmail.sic.rm.cnr.it
<mailto:20190530171444.horde.la-caab3_eji1ko_pwre...@webmail.sic.rm.cnr.it>>
Content-Type: text/plain; charset=utf-8; format=flowed; DelSp=Yes
Dear Michal
Speed-up wrt what?
> PWSCF : 1d 4h27m CPU 7h43m WALL
AFAIK, the sensible quantity is WALL...
HTH
Giuseppe
Quoting Michal Krompiec <[email protected]
<mailto:[email protected]>>:
> Hello,
> I am trying to run a calculation on a 2D slab with a bit of
adsorbate (119
> atoms in total), and I would like to parallelize it as much as
possible. I
> am using a 3 3 1 Monkhorst-Pack grid (so I have 5 k-points).
> I tried using -npool 5 -nt 4 using 20 MPI processes and 5
threads per
> process but, as it seems, the speedup was just 3.7x:
> PWSCF : 1d 4h27m CPU 7h43m WALL
> What could have gone wrong, is there anything "obvious" I can do to
> diagnose the problem? I am using QE 6.4rc, compiled with gcc and
OpenMPI,
> without ELPA.
>
> Best regards,
>
> Michal Krompiec
>
> Merck KGaA and University of Southampton
GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <[email protected]
<mailto:[email protected]>>
------------------------------
Message: 4
Date: Thu, 30 May 2019 17:18:46 +0200
From: Pietro Delugas <[email protected] <mailto:[email protected]>>
To: [email protected]
<mailto:[email protected]>
Subject: Re: [QE-users] parallelization of pw.x
Message-ID: <[email protected]
<mailto:[email protected]>>
Content-Type: text/plain; charset="utf-8"; Format="flowed"
Dear Michal
3.7x with respect to what ?
your cut and paste refers to the wall time and the total cpu time per
mpi task, they differ because you are using thread parallelism.
if you don't have memory issues I would try to increase the number of
mpi processes decreasing the number of thread and usually when the
number on MPI tasks is smaller than the dimesions of the fft grid
it is
better to avoid using nt.
Hope it helps
regards
Pietro
On 30/05/19 16:42, Michal Krompiec wrote:
> Hello,
> I am trying to run a calculation on a 2D slab with a bit of
adsorbate
> (119 atoms in total), and I would like to parallelize it as much as
> possible. I am using a 3 3 1 Monkhorst-Pack grid (so I have 5
k-points).
> I tried using -npool 5 -nt 4 using 20 MPI processes and 5
threads per
> process but, as it seems, the speedup was just 3.7x:
> ? ?PWSCF ? ? ? ?: ? 1d 4h27m CPU ? ? ?7h43m WALL
> What could have gone?wrong, is there anything "obvious" I can do to
> diagnose the problem? I am using QE 6.4rc, compiled with gcc and
> OpenMPI, without ELPA.
>
> Best regards,
>
> Michal Krompiec
>
> Merck KGaA and University of Southampton
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX
(www.max-centre.eu/quantum-espresso
<http://www.max-centre.eu/quantum-espresso>)
> users mailing list [email protected]
<mailto:[email protected]>
> https://lists.quantum-espresso.org/mailman/listinfo/users
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Message: 5
Date: Thu, 30 May 2019 16:59:15 +0100
From: Michal Krompiec <[email protected]
<mailto:[email protected]>>
To: Quantum ESPRESSO users Forum <[email protected]
<mailto:[email protected]>>
Subject: Re: [QE-users] parallelization of pw.x
Message-ID:
<caowossmc-dhehsemucojbqfekyyzve0e7nxl-+dbhxcvtrp...@mail.gmail.com
<mailto:caowossmc-dhehsemucojbqfekyyzve0e7nxl-%2bdbhxcvtrp%[email protected]>>
Content-Type: text/plain; charset="utf-8"
Dear Pietro, dear Giuseppe,
Thanks, indeed my comment on speedup was hasty and didn?t make sense.
Thanks for the suggestions regarding increasing number of mpi
processes and
not using nt.
Best,
Michal
On Thu, 30 May 2019 at 16:18, Pietro Delugas <[email protected]
<mailto:[email protected]>> wrote:
> Dear Michal
>
> 3.7x with respect to what ?
>
> your cut and paste refers to the wall time and the total cpu
time per mpi
> task, they differ because you are using thread parallelism.
>
> if you don't have memory issues I would try to increase the
number of mpi
> processes decreasing the number of thread and usually when the
number on
> MPI tasks is smaller than the dimesions of the fft grid it is
better to
> avoid using nt.
>
> Hope it helps
>
> regards
>
> Pietro
> On 30/05/19 16:42, Michal Krompiec wrote:
>
> Hello,
> I am trying to run a calculation on a 2D slab with a bit of
adsorbate (119
> atoms in total), and I would like to parallelize it as much as
possible. I
> am using a 3 3 1 Monkhorst-Pack grid (so I have 5 k-points).
> I tried using -npool 5 -nt 4 using 20 MPI processes and 5
threads per
> process but, as it seems, the speedup was just 3.7x:
> PWSCF : 1d 4h27m CPU 7h43m WALL
> What could have gone wrong, is there anything "obvious" I can do to
> diagnose the problem? I am using QE 6.4rc, compiled with gcc and
OpenMPI,
> without ELPA.
>
> Best regards,
>
> Michal Krompiec
>
> Merck KGaA and University of Southampton
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX
(www.max-centre.eu/quantum-espresso
<http://www.max-centre.eu/quantum-espresso>)
> users mailing list
[email protected]https://lists.quantum-espresso.org/mailman/listinfo/users
<http://lists.quantum-espresso.org/mailman/listinfo/users>
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX
(www.max-centre.eu/quantum-espresso
<http://www.max-centre.eu/quantum-espresso>)
> users mailing list [email protected]
<mailto:[email protected]>
> https://lists.quantum-espresso.org/mailman/listinfo/users
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Message: 6
Date: Thu, 30 May 2019 18:13:18 +0000
From: "Appleton, Robert J" <[email protected]
<mailto:[email protected]>>
To: Quantum ESPRESSO users Forum <[email protected]
<mailto:[email protected]>>
Subject: Re: [QE-users] Output files for ph.x
Message-ID:
<bn8pr06mb624280a0f519c8d2ad13da48da...@bn8pr06mb6242.namprd06.prod.outlook.com
<mailto:bn8pr06mb624280a0f519c8d2ad13da48da...@bn8pr06mb6242.namprd06.prod.outlook.com>>
Content-Type: text/plain; charset="windows-1252"
Has anyone had this experience where one of the dynamical matrices
produced by ph.x was an empty file? I tried adding trans=.true. to
the ph.in <http://ph.in> file but this is the default and should
of been already included. I executed the ph.x command but I am
afraid I will have the same results and the process takes very
long so I don?t want to keep running it if it is incorrect. Let me
know if you have any suggestions.
Robert
Get Outlook for iOS<https://aka.ms/o0ukef>
________________________________
From: users <[email protected]
<mailto:[email protected]>> on behalf of
Appleton, Robert J <[email protected]
<mailto:[email protected]>>
Sent: Tuesday, May 28, 2019 2:50:34 PM
To: [email protected]
<mailto:[email protected]>
Subject: [QE-users] Output files for ph.x
Hello,
After running vc-relax and scf calculations on a material BaZrS3 I
tried to run the ph.x command. The ph.out file was created along
with 2 files containing the dynamical matrices. The bazrs.dyn0
file was fine but the bazrs.dyn1 file was completely empty. This
meant I could not run q2r.x to calculate the IFC?s. Can someone
explain why the file did not contain the dynamical matrix? Also I
expected more then just the 2 files because an example I am
following that someone did previously for a different structure
they had .dyn0-13 while I only got .dyn0 and .dyn1 with .dyn1
being empty.
I am still new to quantum espresso and any information could help.
Thanks.
Robert
Get Outlook for iOS<https://aka.ms/o0ukef>
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Message: 7
Date: Thu, 30 May 2019 21:56:39 +0200
From: Paolo Giannozzi <[email protected]
<mailto:[email protected]>>
To: Quantum ESPRESSO users Forum <[email protected]
<mailto:[email protected]>>
Subject: Re: [QE-users] Output files for ph.x
Message-ID:
<CAPMgbCsgD9mEcdorWer2a_zNHRp3U=vfx_cmsvgs8agavny...@mail.gmail.com
<mailto:[email protected]>>
Content-Type: text/plain; charset="utf-8"
On Thu, May 30, 2019 at 8:14 PM Appleton, Robert J
<[email protected] <mailto:[email protected]>>
wrote:
> Has anyone had this experience where one of the dynamical matrices
> produced by ph.x was an empty file?
>
yes, when the code crashes. Have a look at the output.
Paolo
I tried adding trans=.true. to the ph.in <http://ph.in> file but
this is the default and
> should of been already included. I executed the ph.x command but
I am
> afraid I will have the same results and the process takes very
long so I
> don?t want to keep running it if it is incorrect. Let me know if
you have
> any suggestions.
>
> Robert
>
> Get Outlook for iOS <https://aka.ms/o0ukef>
> ------------------------------
> *From:* users <[email protected]
<mailto:[email protected]>> on behalf of
> Appleton, Robert J <[email protected]
<mailto:[email protected]>>
> *Sent:* Tuesday, May 28, 2019 2:50:34 PM
> *To:* [email protected]
<mailto:[email protected]>
> *Subject:* [QE-users] Output files for ph.x
>
> Hello,
>
> After running vc-relax and scf calculations on a material BaZrS3
I tried
> to run the ph.x command. The ph.out file was created along with
2 files
> containing the dynamical matrices. The bazrs.dyn0 file was fine
but the
> bazrs.dyn1 file was completely empty. This meant I could not run
q2r.x to
> calculate the IFC?s. Can someone explain why the file did not
contain the
> dynamical matrix? Also I expected more then just the 2 files
because an
> example I am following that someone did previously for a different
> structure they had .dyn0-13 while I only got .dyn0 and .dyn1
with .dyn1
> being empty.
>
> I am still new to quantum espresso and any information could help.
>
> Thanks.
>
> Robert
>
> Get Outlook for iOS <https://aka.ms/o0ukef>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX
(www.max-centre.eu/quantum-espresso
<http://www.max-centre.eu/quantum-espresso>)
> users mailing list [email protected]
<mailto:[email protected]>
> https://lists.quantum-espresso.org/mailman/listinfo/users
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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Message: 8
Date: Thu, 30 May 2019 19:54:29 -0400
From: Kevin May <[email protected] <mailto:[email protected]>>
To: Quantum Espresso users Forum <[email protected]
<mailto:[email protected]>>
Subject: Re: [QE-users] higher total energy in the last stage of
vc-relax
Message-ID:
<CAE9EMVnnEwQXs--FL1WS_Sn0wAZny2VE_=GcJKuWKawcf8x=g...@mail.gmail.com
<mailto:[email protected]>>
Content-Type: text/plain; charset="utf-8"
Hi Mehrdad,
Just a few more thoughts:
1) Which reference state are you using for Fe? Jiang et al. use
ferromagnetic
BCC Fe in Acta Materialia 56, 3236?3244 (2008). This paper uses
constant
volume rather than constant (zero) pressure calculations. I would
definitely do spin polarized calculations. You mentioned your current
pseudopotentials are not recommended for spin polarized
calculations--I
would use different ones.
2) I'm not sure which pseudopotentials you are using exactly, but
I have
had good results using those in the Standard Solid State
Pseudopotentials
(SSSP) tables, which comes from very useful work of a team at EPFL (
https://www.materialscloud.org/discover/sssp/). In your case, this
would be
from PSLibrary 0.3.1 PAW for Fe and PSLibrary 1.0.0 PAW for C.
Note the
recommended ecutrho is 12*ecutwfc for Fe. The recommended cutoff
there is
90 Ry but you might get away with something smaller if you test it
yourself.
3) A good reference for defect calculations is Rev. Mod. Phys. 86, 253
(2014).
Best,
Kevin May, PhD
Postdoctoral Associate
Department of Materials Science and Engineering
Massachusetts Institute of Technology
On Thu, May 30, 2019 at 3:59 AM mehrdad zamzamian <
[email protected] <mailto:[email protected]>>
wrote:
> Thanks for your attention to my question
> Actually, i defined a supercell (2*2*2), used USPP-PBE.I
adjusted the
> cutoff according to what was proposed for it (~70) and for
ecut_rho (~400).
> for scf convergence, i set conv=1e-6, ant at here, i set mixing
beta~0.04
> (it helped to reach to convergence fast). and also i set press=0
and its
> threshold to 0.5. I want to calculate the vacancy (lack of Fe)
energy. its
> value must be 1.6 eV but i never give the better than 2.2 eV (The
> ridiculous thing is that with molecular dynamics I got a very
precise
> amount of 1.6! that of course, its interatomic is more precise
than my
> calculation!). according to my PP in this calculation, it is
suggested to
> use non-polarized spin. i really do not know what parameter can
i changed
> to achieve 1.6 eV.
> In addition, your food for the brain is some hard to be digested!
>
> Regards
>
> Seyed Mehrdad Zamzamian
> Sharif University of Technology, Tehran, Iran
> Energy engineering department
> E-mail: [email protected]
<mailto:[email protected]>
>
> On Wed, May 29, 2019 at 9:48 PM Kevin May <[email protected]
<mailto:[email protected]>> wrote:
>
>> Hi Mehrdad,
>>
>> If you have a large energy difference between the end of the
vc-relax
>> algorithm and the final scf step, you may be using a fairly low
plane wave
>> cutoff energy for your system, though that may be fine
depending on what
>> quantities you are looking at. An important question here is:
how are you
>> choosing your convergence criteria? In my experience stresses
(vc-relax)
>> require a higher cutoff compared to total energy or forces
(just ionic
>> relaxation).
>>
>> This all depends of course on what you are trying to get out of
your
>> calculation. In my case I was comparing different magnetic
ground states
>> that could be very close in energy, where very small changes in
geometry
>> can make a difference. For my specific systems I would converge
plane wave
>> cutoff, k-points and convergence threshold with respect to unit
cell stress
>> using a reference calculation with very high cutoff, low
threshold (10^-9
>> Ry), and dense k-point mesh.
>>
>> Just some food for thought. I've definitely seen papers in the
literature
>> where they claim state A has lower energy than state B. I've
reproduced
>> such results using the somewhat lax cutoffs reported, and then
found when
>> you actually do CONVERGED calculations, state B is actually
lower in energy
>> (whoops!). Convergence is important.
>>
>> Best,
>>
>> Kevin May, PhD
>> Postdoctoral Associate
>> Department of Materials Science and Engineering
>> Massachusetts Institute of Technology
>>
>
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Message: 9
Date: Fri, 31 May 2019 14:34:42 +0900
From: emin klc <[email protected] <mailto:[email protected]>>
To: [email protected]
<mailto:[email protected]>
Subject: [QE-users] Core wavefunction
Message-ID:
<CAGkFXWibb818QRgkXnBGCGRG1xu=m5sgmwlng5bl1x3w7x5...@mail.gmail.com
<mailto:[email protected]>>
Content-Type: text/plain; charset="utf-8"
Dear QE experts,
I have tried to generate an Ga Pseudopotentials for theoretical
spectroscopy by ld1.x.
Firstly, I need to have all electron (AE) wave functions including
1s 2s 2p
3s 3p core states and valence states.
I'm having some troubles since the output file (ld1.wfc) only
gives 2s 2p
3s 3p as a core states except for 1s, but which is important for K
edge
spectroscopy.
I include below my input file for generating all electron wave
functions.
Could you say what is wrong with my input?
-----------------------
&input
title = 'Ga',
iswitch = 1,
rel = 1,
zed = 31.0,
config = '[Ar] 4s2 4p1 3d10.0',
dft = 'PBE'
------------------------
Mehmet Emin Kilic, PhD
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Message: 10
Date: Fri, 31 May 2019 07:44:56 +0200
From: Paolo Giannozzi <[email protected]
<mailto:[email protected]>>
To: Quantum ESPRESSO users Forum <[email protected]
<mailto:[email protected]>>
Subject: Re: [QE-users] Oxygen PAW Pseudopotentials have 3d core
electrons.
Message-ID:
<capmgbcs01kzqgryoz6jyiud54opwz1bhj1uqxh2rnx4venn...@mail.gmail.com
<mailto:capmgbcs01kzqgryoz6jyiud54opwz1bhj1uqxh2rnx4venn...@mail.gmail.com>>
Content-Type: text/plain; charset="utf-8"
Which pseudopotential are you referring to? In any case: no, it
does not
contain "core" 3d states, for sure.
Paolo
On Thu, May 30, 2019 at 3:54 PM Amreen Bano
<[email protected] <mailto:[email protected]>> wrote:
> Dear all,
>
> I am working Oxygen based clusters. After performing the Pdos
calculation
> i found that O-3d states are also present. Why this is so? Is
this an error
> in the PP file or something else. Kindly suggest me the if there
is any
> problem with this PP.
>
> Thanks in advance.
> Amreen.
> _______________________________________________
> Quantum ESPRESSO is supported by MaX
(www.max-centre.eu/quantum-espresso
<http://www.max-centre.eu/quantum-espresso>)
> users mailing list [email protected]
<mailto:[email protected]>
> https://lists.quantum-espresso.org/mailman/listinfo/users
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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Message: 11
Date: Fri, 31 May 2019 14:46:05 +0800 (GMT+08:00)
From: ??? <[email protected] <mailto:[email protected]>>
To: [email protected]
<mailto:[email protected]>
Subject: [QE-users] Large input problem
Message-ID:
<[email protected]
<mailto:[email protected]>>
Content-Type: text/plain; charset="utf-8"
Dear QE Developers,
I'm working on accelerating the QM/MM lib (especially the QE part
of the lib), and need a large input problem that can generate
tens of GB memory footprint.
Can you give me a hint on how to generate such a input problem?
Thank you. I appreciate your help.
Zeshi
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Message: 12
Date: Fri, 31 May 2019 04:17:15 -0500
From: Hassan Ahmed Mohammed <[email protected]
<mailto:[email protected]>>
To: [email protected]
<mailto:[email protected]>
Subject: [QE-users] Relaxation of CaCO3
Message-ID:
<cakpfy+vfrmw+snxhohx7hsnc7gz73y4snonpsnhi9dsotod...@mail.gmail.com
<mailto:cakpfy%2bvfrmw%[email protected]>>
Content-Type: text/plain; charset="utf-8"
Hello all,
I'm trying to study the adsorption of different compounds on a calcite
slab. I have been trying to do geometry relaxation for the calcite
using QE
and used burai to generate the input file. It worked for a long
time but it
did not converge. I tried several times with changes such as using
kpoints
instead of gamma, using other pseudopotentials but no luck.
I appreciate any suggestions or ideas that could lead to my mistake!
Here is my input file
&CONTROL
calculation = "relax"
forc_conv_thr = 1.00000e-03
max_seconds = 1.72800e+05
nstep = 100
pseudo_dir = "."
tprnfor = .TRUE.
tstress = .TRUE.
/
&SYSTEM
a = 3.30600e+01
b = 1.45800e+01
c = 4.87600e+01
degauss = 1.00000e-02
ecutrho = 2.25000e+02
ecutwfc = 2.50000e+01
ibrav = 8
nat = 480
ntyp = 3
occupations = "smearing"
smearing = "gaussian"
/
&ELECTRONS
conv_thr = 1.00000e-06
electron_maxstep = 200
mixing_beta = 7.00000e-01
startingpot = "atomic"
startingwfc = "atomic+random"
/
&IONS
ion_dynamics = "bfgs"
/
&CELL
/
K_POINTS {gamma}
ATOMIC_SPECIES
Ca 40.07800 Ca.pbe-nsp-van.UPF
C 12.01070 C.pbe-rrkjus.UPF
O 15.99940 O.pbe-rrkjus.UPF
ATOMIC_POSITIONS {angstrom}
Ca 25.034002 5.792000 9.889249
.
.
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Message: 13
Date: Fri, 31 May 2019 11:43:23 +0200
From: Pietro Davide Delugas <[email protected]
<mailto:[email protected]>>
To: [email protected]
<mailto:[email protected]>
Subject: Re: [QE-users] Relaxation of CaCO3
Message-ID: <[email protected]
<mailto:[email protected]>>
Content-Type: text/plain; charset="utf-8"; Format="flowed"
Hello
did not converge what ? the structural relaxation or the self
consistency ?
it is hard to say anything without have more information.
Pietro
On 05/31/2019 11:17 AM, Hassan Ahmed Mohammed wrote:
>
> Hello all,
> I'm trying to study the adsorption of different compounds on a
calcite
> slab. I have been trying to do geometry relaxation for the calcite
> using QE and used burai to generate the input file. It worked for a
> long time but it did not converge. I tried several times with
changes
> such as using kpoints instead of gamma, using other
pseudopotentials
> but no luck.
> I appreciate any suggestions or ideas that could lead to my mistake!
> Here is my input file
>
> &CONTROL
> calculation = "relax"
> forc_conv_thr = 1.00000e-03
> max_seconds = 1.72800e+05
> nstep = 100
> pseudo_dir = "."
> tprnfor = .TRUE.
> tstress = .TRUE.
> /
> &SYSTEM
> a = 3.30600e+01
> b = 1.45800e+01
> c = 4.87600e+01
> degauss = 1.00000e-02
> ecutrho = 2.25000e+02
> ecutwfc = 2.50000e+01
> ibrav = 8
> nat = 480
> ntyp = 3
> occupations = "smearing"
> smearing = "gaussian"
> /
> &ELECTRONS
> conv_thr = 1.00000e-06
> electron_maxstep = 200
> mixing_beta = 7.00000e-01
> startingpot = "atomic"
> startingwfc = "atomic+random"
> /
> &IONS
> ion_dynamics = "bfgs"
> /
> &CELL
> /
> K_POINTS {gamma}
>
> ATOMIC_SPECIES
> Ca 40.07800 Ca.pbe-nsp-van.UPF
> C 12.01070 C.pbe-rrkjus.UPF
> O 15.99940 O.pbe-rrkjus.UPF
>
> ATOMIC_POSITIONS {angstrom}
> Ca 25.034002 5.792000 9.889249
> .
>
> .
>
>
>
>
>
>
> _______________________________________________
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