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<div class="moz-cite-prefix">Hello <br>
conv_thr = 1.d-6 is most likely too high, and forces are not
accurate enough, if it is the case, the program is actually
warning you about this just after reporting the forces, and
suggesting you to decrease the threshold. Check the output. If
it is the case, decrease conv_thr ; I think that 1.d-8 could be
low enough unless you are already close to the minimum. <br>
<br>
<br>
<br>
<br>
On 05/31/2019 12:11 PM, Hassan Ahmed Mohammed wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAKPfy+XtGQXUbsrozPtYiMoPWn0ZfpWP7tpK5GwRPv_cnYf1tg@mail.gmail.com">
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<div dir="ltr">
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<div>Hello Pietro,</div>
<div>I'm sorry that was not clear in my question because i'm
totally new to QE.</div>
<div>Yes, the structural relaxation</div>
<div><br>
</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Fri, May 31, 2019 at 5:00
AM <<a
href="mailto:users-request@lists.quantum-espresso.org"
moz-do-not-send="true">users-request@lists.quantum-espresso.org</a>>
wrote:<br>
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Today's Topics:<br>
<br>
1. Oxygen PAW Pseudopotentials have 3d core electrons.
(Amreen Bano)<br>
2. parallelization of pw.x (Michal Krompiec)<br>
3. Re: parallelization of pw.x (Giuseppe Mattioli)<br>
4. Re: parallelization of pw.x (Pietro Delugas)<br>
5. Re: parallelization of pw.x (Michal Krompiec)<br>
6. Re: Output files for ph.x (Appleton, Robert J)<br>
7. Re: Output files for ph.x (Paolo Giannozzi)<br>
8. Re: higher total energy in the last stage of vc-relax
(Kevin May)<br>
9. Core wavefunction (emin klc)<br>
10. Re: Oxygen PAW Pseudopotentials have 3d core
electrons.<br>
(Paolo Giannozzi)<br>
11. Large input problem (???)<br>
12. Relaxation of CaCO3 (Hassan Ahmed Mohammed)<br>
13. Re: Relaxation of CaCO3 (Pietro Davide Delugas)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Thu, 30 May 2019 08:53:55 -0500<br>
From: Amreen Bano <<a
href="mailto:banoamreen.7@gmail.com" target="_blank"
moz-do-not-send="true">banoamreen.7@gmail.com</a>><br>
To: <a href="mailto:users@lists.quantum-espresso.org"
target="_blank" moz-do-not-send="true">users@lists.quantum-espresso.org</a><br>
Subject: [QE-users] Oxygen PAW Pseudopotentials have 3d core<br>
electrons.<br>
Message-ID:<br>
<CA+VtDcNJCri3s9f=TJk=<a
href="mailto:e0rQK-XPA3WsovVsOEqAyepCYLYO0Q@mail.gmail.com"
target="_blank" moz-do-not-send="true">e0rQK-XPA3WsovVsOEqAyepCYLYO0Q@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear all,<br>
<br>
I am working Oxygen based clusters. After performing the
Pdos calculation i<br>
found that O-3d states are also present. Why this is so? Is
this an error<br>
in the PP file or something else. Kindly suggest me the if
there is any<br>
problem with this PP.<br>
<br>
Thanks in advance.<br>
Amreen.<br>
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------------------------------<br>
<br>
Message: 2<br>
Date: Thu, 30 May 2019 15:42:18 +0100<br>
From: Michal Krompiec <<a
href="mailto:michal.krompiec@gmail.com" target="_blank"
moz-do-not-send="true">michal.krompiec@gmail.com</a>><br>
To: Quantum Espresso users Forum <<a
href="mailto:users@lists.quantum-espresso.org"
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Subject: [QE-users] parallelization of pw.x<br>
Message-ID:<br>
<<a
href="mailto:CAOWoSSPpcqz4nTJirQi30hM5KQNyQRr5e-40U_2ropO2nQXuLw@mail.gmail.com"
target="_blank" moz-do-not-send="true">CAOWoSSPpcqz4nTJirQi30hM5KQNyQRr5e-40U_2ropO2nQXuLw@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Hello,<br>
I am trying to run a calculation on a 2D slab with a bit of
adsorbate (119<br>
atoms in total), and I would like to parallelize it as much
as possible. I<br>
am using a 3 3 1 Monkhorst-Pack grid (so I have 5 k-points).<br>
I tried using -npool 5 -nt 4 using 20 MPI processes and 5
threads per<br>
process but, as it seems, the speedup was just 3.7x:<br>
PWSCF : 1d 4h27m CPU 7h43m WALL<br>
What could have gone wrong, is there anything "obvious" I
can do to<br>
diagnose the problem? I am using QE 6.4rc, compiled with gcc
and OpenMPI,<br>
without ELPA.<br>
<br>
Best regards,<br>
<br>
Michal Krompiec<br>
<br>
Merck KGaA and University of Southampton<br>
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------------------------------<br>
<br>
Message: 3<br>
Date: Thu, 30 May 2019 17:14:44 +0200<br>
From: Giuseppe Mattioli <<a
href="mailto:giuseppe.mattioli@ism.cnr.it" target="_blank"
moz-do-not-send="true">giuseppe.mattioli@ism.cnr.it</a>><br>
To: Quantum ESPRESSO users Forum <<a
href="mailto:users@lists.quantum-espresso.org"
target="_blank" moz-do-not-send="true">users@lists.quantum-espresso.org</a>><br>
Subject: Re: [QE-users] parallelization of pw.x<br>
Message-ID:<br>
<<a
href="mailto:20190530171444.Horde.LA-Caab3_EJI1ko_PWRE3_7@webmail.sic.rm.cnr.it"
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DelSp=Yes<br>
<br>
<br>
Dear Michal<br>
Speed-up wrt what?<br>
<br>
> PWSCF : 1d 4h27m CPU 7h43m WALL<br>
<br>
AFAIK, the sensible quantity is WALL...<br>
HTH<br>
Giuseppe<br>
<br>
Quoting Michal Krompiec <<a
href="mailto:michal.krompiec@gmail.com" target="_blank"
moz-do-not-send="true">michal.krompiec@gmail.com</a>>:<br>
<br>
> Hello,<br>
> I am trying to run a calculation on a 2D slab with a
bit of adsorbate (119<br>
> atoms in total), and I would like to parallelize it as
much as possible. I<br>
> am using a 3 3 1 Monkhorst-Pack grid (so I have 5
k-points).<br>
> I tried using -npool 5 -nt 4 using 20 MPI processes and
5 threads per<br>
> process but, as it seems, the speedup was just 3.7x:<br>
> PWSCF : 1d 4h27m CPU 7h43m WALL<br>
> What could have gone wrong, is there anything "obvious"
I can do to<br>
> diagnose the problem? I am using QE 6.4rc, compiled
with gcc and OpenMPI,<br>
> without ELPA.<br>
><br>
> Best regards,<br>
><br>
> Michal Krompiec<br>
><br>
> Merck KGaA and University of Southampton<br>
<br>
<br>
<br>
GIUSEPPE MATTIOLI<br>
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA<br>
Via Salaria Km 29,300 - C.P. 10<br>
I-00015 - Monterotondo Scalo (RM)<br>
Mob (*preferred*) +39 373 7305625<br>
Tel + 39 06 90672342 - Fax +39 06 90672316<br>
E-mail: <<a href="mailto:giuseppe.mattioli@ism.cnr.it"
target="_blank" moz-do-not-send="true">giuseppe.mattioli@ism.cnr.it</a>><br>
<br>
<br>
<br>
------------------------------<br>
<br>
Message: 4<br>
Date: Thu, 30 May 2019 17:18:46 +0200<br>
From: Pietro Delugas <<a href="mailto:pdelugas@sissa.it"
target="_blank" moz-do-not-send="true">pdelugas@sissa.it</a>><br>
To: <a href="mailto:users@lists.quantum-espresso.org"
target="_blank" moz-do-not-send="true">users@lists.quantum-espresso.org</a><br>
Subject: Re: [QE-users] parallelization of pw.x<br>
Message-ID: <<a
href="mailto:23e09611-c434-c23f-7353-66a3f528c6dc@sissa.it"
target="_blank" moz-do-not-send="true">23e09611-c434-c23f-7353-66a3f528c6dc@sissa.it</a>><br>
Content-Type: text/plain; charset="utf-8"; Format="flowed"<br>
<br>
Dear Michal<br>
<br>
3.7x with respect to what ?<br>
<br>
your cut and paste refers to the wall time and the total cpu
time per <br>
mpi task, they differ because you are using thread
parallelism.<br>
<br>
if you don't have memory issues I would try to increase the
number of <br>
mpi processes decreasing the number of thread and usually
when the <br>
number on MPI tasks is smaller than the dimesions of the fft
grid it is <br>
better to avoid using nt.<br>
<br>
Hope it helps<br>
<br>
regards<br>
<br>
Pietro<br>
<br>
On 30/05/19 16:42, Michal Krompiec wrote:<br>
> Hello,<br>
> I am trying to run a calculation on a 2D slab with a
bit of adsorbate <br>
> (119 atoms in total), and I would like to parallelize
it as much as <br>
> possible. I am using a 3 3 1 Monkhorst-Pack grid (so I
have 5 k-points).<br>
> I tried using -npool 5 -nt 4 using 20 MPI processes and
5 threads per <br>
> process but, as it seems, the speedup was just 3.7x:<br>
> ? ?PWSCF ? ? ? ?: ? 1d 4h27m CPU ? ? ?7h43m WALL<br>
> What could have gone?wrong, is there anything "obvious"
I can do to <br>
> diagnose the problem? I am using QE 6.4rc, compiled
with gcc and <br>
> OpenMPI, without ELPA.<br>
><br>
> Best regards,<br>
><br>
> Michal Krompiec<br>
><br>
> Merck KGaA and University of Southampton<br>
><br>
> _______________________________________________<br>
> Quantum ESPRESSO is supported by MaX (<a
href="http://www.max-centre.eu/quantum-espresso"
rel="noreferrer" target="_blank" moz-do-not-send="true">www.max-centre.eu/quantum-espresso</a>)<br>
> users mailing list <a
href="mailto:users@lists.quantum-espresso.org"
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------------------------------<br>
<br>
Message: 5<br>
Date: Thu, 30 May 2019 16:59:15 +0100<br>
From: Michal Krompiec <<a
href="mailto:michal.krompiec@gmail.com" target="_blank"
moz-do-not-send="true">michal.krompiec@gmail.com</a>><br>
To: Quantum ESPRESSO users Forum <<a
href="mailto:users@lists.quantum-espresso.org"
target="_blank" moz-do-not-send="true">users@lists.quantum-espresso.org</a>><br>
Subject: Re: [QE-users] parallelization of pw.x<br>
Message-ID:<br>
<<a
href="mailto:CAOWoSSMC-dHeHSemUcojbQFeKyYzve0e7NXL-%2BdBhXCVtRP%2BOA@mail.gmail.com"
target="_blank" moz-do-not-send="true">CAOWoSSMC-dHeHSemUcojbQFeKyYzve0e7NXL-+dBhXCVtRP+OA@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear Pietro, dear Giuseppe,<br>
Thanks, indeed my comment on speedup was hasty and didn?t
make sense.<br>
Thanks for the suggestions regarding increasing number of
mpi processes and<br>
not using nt.<br>
Best,<br>
Michal<br>
<br>
On Thu, 30 May 2019 at 16:18, Pietro Delugas <<a
href="mailto:pdelugas@sissa.it" target="_blank"
moz-do-not-send="true">pdelugas@sissa.it</a>> wrote:<br>
<br>
> Dear Michal<br>
><br>
> 3.7x with respect to what ?<br>
><br>
> your cut and paste refers to the wall time and the
total cpu time per mpi<br>
> task, they differ because you are using thread
parallelism.<br>
><br>
> if you don't have memory issues I would try to increase
the number of mpi<br>
> processes decreasing the number of thread and usually
when the number on<br>
> MPI tasks is smaller than the dimesions of the fft grid
it is better to<br>
> avoid using nt.<br>
><br>
> Hope it helps<br>
><br>
> regards<br>
><br>
> Pietro<br>
> On 30/05/19 16:42, Michal Krompiec wrote:<br>
><br>
> Hello,<br>
> I am trying to run a calculation on a 2D slab with a
bit of adsorbate (119<br>
> atoms in total), and I would like to parallelize it as
much as possible. I<br>
> am using a 3 3 1 Monkhorst-Pack grid (so I have 5
k-points).<br>
> I tried using -npool 5 -nt 4 using 20 MPI processes and
5 threads per<br>
> process but, as it seems, the speedup was just 3.7x:<br>
> PWSCF : 1d 4h27m CPU 7h43m WALL<br>
> What could have gone wrong, is there anything "obvious"
I can do to<br>
> diagnose the problem? I am using QE 6.4rc, compiled
with gcc and OpenMPI,<br>
> without ELPA.<br>
><br>
> Best regards,<br>
><br>
> Michal Krompiec<br>
><br>
> Merck KGaA and University of Southampton<br>
><br>
> _______________________________________________<br>
> Quantum ESPRESSO is supported by MaX (<a
href="http://www.max-centre.eu/quantum-espresso"
rel="noreferrer" target="_blank" moz-do-not-send="true">www.max-centre.eu/quantum-espresso</a>)<br>
> users mailing list
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<br>
Message: 6<br>
Date: Thu, 30 May 2019 18:13:18 +0000<br>
From: "Appleton, Robert J" <<a
href="mailto:rapplet@calstatela.edu" target="_blank"
moz-do-not-send="true">rapplet@calstatela.edu</a>><br>
To: Quantum ESPRESSO users Forum <<a
href="mailto:users@lists.quantum-espresso.org"
target="_blank" moz-do-not-send="true">users@lists.quantum-espresso.org</a>><br>
Subject: Re: [QE-users] Output files for ph.x<br>
Message-ID:<br>
<<a
href="mailto:BN8PR06MB624280A0F519C8D2AD13DA48DA180@BN8PR06MB6242.namprd06.prod.outlook.com"
target="_blank" moz-do-not-send="true">BN8PR06MB624280A0F519C8D2AD13DA48DA180@BN8PR06MB6242.namprd06.prod.outlook.com</a>><br>
<br>
Content-Type: text/plain; charset="windows-1252"<br>
<br>
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 <a href="http://ph.in" rel="noreferrer"
target="_blank" moz-do-not-send="true">ph.in</a> 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.<br>
<br>
Robert<br>
<br>
Get Outlook for iOS<<a href="https://aka.ms/o0ukef"
rel="noreferrer" target="_blank" moz-do-not-send="true">https://aka.ms/o0ukef</a>><br>
________________________________<br>
From: users <<a
href="mailto:users-bounces@lists.quantum-espresso.org"
target="_blank" moz-do-not-send="true">users-bounces@lists.quantum-espresso.org</a>>
on behalf of Appleton, Robert J <<a
href="mailto:rapplet@calstatela.edu" target="_blank"
moz-do-not-send="true">rapplet@calstatela.edu</a>><br>
Sent: Tuesday, May 28, 2019 2:50:34 PM<br>
To: <a href="mailto:users@lists.quantum-espresso.org"
target="_blank" moz-do-not-send="true">users@lists.quantum-espresso.org</a><br>
Subject: [QE-users] Output files for ph.x<br>
<br>
Hello,<br>
<br>
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.<br>
<br>
I am still new to quantum espresso and any information could
help.<br>
<br>
Thanks.<br>
<br>
Robert<br>
<br>
Get Outlook for iOS<<a href="https://aka.ms/o0ukef"
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------------------------------<br>
<br>
Message: 7<br>
Date: Thu, 30 May 2019 21:56:39 +0200<br>
From: Paolo Giannozzi <<a
href="mailto:p.giannozzi@gmail.com" target="_blank"
moz-do-not-send="true">p.giannozzi@gmail.com</a>><br>
To: Quantum ESPRESSO users Forum <<a
href="mailto:users@lists.quantum-espresso.org"
target="_blank" moz-do-not-send="true">users@lists.quantum-espresso.org</a>><br>
Subject: Re: [QE-users] Output files for ph.x<br>
Message-ID:<br>
<CAPMgbCsgD9mEcdorWer2a_zNHRp3U=<a
href="mailto:vfx_cMSVgs8AGAVNy-cA@mail.gmail.com"
target="_blank" moz-do-not-send="true">vfx_cMSVgs8AGAVNy-cA@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
On Thu, May 30, 2019 at 8:14 PM Appleton, Robert J <<a
href="mailto:rapplet@calstatela.edu" target="_blank"
moz-do-not-send="true">rapplet@calstatela.edu</a>><br>
wrote:<br>
<br>
> Has anyone had this experience where one of the
dynamical matrices<br>
> produced by ph.x was an empty file?<br>
><br>
<br>
yes, when the code crashes. Have a look at the output.<br>
<br>
Paolo<br>
<br>
I tried adding trans=.true. to the <a href="http://ph.in"
rel="noreferrer" target="_blank" moz-do-not-send="true">ph.in</a>
file but this is the default and<br>
> should of been already included. I executed the ph.x
command but I am<br>
> afraid I will have the same results and the process
takes very long so I<br>
> don?t want to keep running it if it is incorrect. Let
me know if you have<br>
> any suggestions.<br>
><br>
> Robert<br>
><br>
> Get Outlook for iOS <<a href="https://aka.ms/o0ukef"
rel="noreferrer" target="_blank" moz-do-not-send="true">https://aka.ms/o0ukef</a>><br>
> ------------------------------<br>
> *From:* users <<a
href="mailto:users-bounces@lists.quantum-espresso.org"
target="_blank" moz-do-not-send="true">users-bounces@lists.quantum-espresso.org</a>>
on behalf of<br>
> Appleton, Robert J <<a
href="mailto:rapplet@calstatela.edu" target="_blank"
moz-do-not-send="true">rapplet@calstatela.edu</a>><br>
> *Sent:* Tuesday, May 28, 2019 2:50:34 PM<br>
> *To:* <a
href="mailto:users@lists.quantum-espresso.org"
target="_blank" moz-do-not-send="true">users@lists.quantum-espresso.org</a><br>
> *Subject:* [QE-users] Output files for ph.x<br>
><br>
> Hello,<br>
><br>
> After running vc-relax and scf calculations on a
material BaZrS3 I tried<br>
> to run the ph.x command. The ph.out file was created
along with 2 files<br>
> containing the dynamical matrices. The bazrs.dyn0 file
was fine but the<br>
> bazrs.dyn1 file was completely empty. This meant I
could not run q2r.x to<br>
> calculate the IFC?s. Can someone explain why the file
did not contain the<br>
> dynamical matrix? Also I expected more then just the 2
files because an<br>
> example I am following that someone did previously for
a different<br>
> structure they had .dyn0-13 while I only got .dyn0 and
.dyn1 with .dyn1<br>
> being empty.<br>
><br>
> I am still new to quantum espresso and any information
could help.<br>
><br>
> Thanks.<br>
><br>
> Robert<br>
><br>
> Get Outlook for iOS <<a href="https://aka.ms/o0ukef"
rel="noreferrer" target="_blank" moz-do-not-send="true">https://aka.ms/o0ukef</a>><br>
> _______________________________________________<br>
> Quantum ESPRESSO is supported by MaX (<a
href="http://www.max-centre.eu/quantum-espresso"
rel="noreferrer" target="_blank" moz-do-not-send="true">www.max-centre.eu/quantum-espresso</a>)<br>
> users mailing list <a
href="mailto:users@lists.quantum-espresso.org"
target="_blank" moz-do-not-send="true">users@lists.quantum-espresso.org</a><br>
> <a
href="https://lists.quantum-espresso.org/mailman/listinfo/users"
rel="noreferrer" target="_blank" moz-do-not-send="true">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
<br>
<br>
<br>
-- <br>
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e
Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
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------------------------------<br>
<br>
Message: 8<br>
Date: Thu, 30 May 2019 19:54:29 -0400<br>
From: Kevin May <<a href="mailto:kmay@mit.edu"
target="_blank" moz-do-not-send="true">kmay@mit.edu</a>><br>
To: Quantum Espresso users Forum <<a
href="mailto:users@lists.quantum-espresso.org"
target="_blank" moz-do-not-send="true">users@lists.quantum-espresso.org</a>><br>
Subject: Re: [QE-users] higher total energy in the last
stage of<br>
vc-relax<br>
Message-ID:<br>
<CAE9EMVnnEwQXs--FL1WS_Sn0wAZny2VE_=GcJKuWKawcf8x=<a
href="mailto:GA@mail.gmail.com" target="_blank"
moz-do-not-send="true">GA@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Hi Mehrdad,<br>
<br>
Just a few more thoughts:<br>
<br>
1) Which reference state are you using for Fe? Jiang et al.
use ferromagnetic<br>
BCC Fe in Acta Materialia 56, 3236?3244 (2008). This paper
uses constant<br>
volume rather than constant (zero) pressure calculations. I
would<br>
definitely do spin polarized calculations. You mentioned
your current<br>
pseudopotentials are not recommended for spin polarized
calculations--I<br>
would use different ones.<br>
<br>
2) I'm not sure which pseudopotentials you are using
exactly, but I have<br>
had good results using those in the Standard Solid State
Pseudopotentials<br>
(SSSP) tables, which comes from very useful work of a team
at EPFL (<br>
<a href="https://www.materialscloud.org/discover/sssp/"
rel="noreferrer" target="_blank" moz-do-not-send="true">https://www.materialscloud.org/discover/sssp/</a>).
In your case, this would be<br>
from PSLibrary 0.3.1 PAW for Fe and PSLibrary 1.0.0 PAW for
C. Note the<br>
recommended ecutrho is 12*ecutwfc for Fe. The recommended
cutoff there is<br>
90 Ry but you might get away with something smaller if you
test it yourself.<br>
<br>
3) A good reference for defect calculations is Rev. Mod.
Phys. 86, 253<br>
(2014).<br>
<br>
Best,<br>
<br>
Kevin May, PhD<br>
Postdoctoral Associate<br>
Department of Materials Science and Engineering<br>
Massachusetts Institute of Technology<br>
<br>
<br>
<br>
<br>
On Thu, May 30, 2019 at 3:59 AM mehrdad zamzamian <<br>
<a href="mailto:mehrdad.zamzamian@gmail.com" target="_blank"
moz-do-not-send="true">mehrdad.zamzamian@gmail.com</a>>
wrote:<br>
<br>
> Thanks for your attention to my question<br>
> Actually, i defined a supercell (2*2*2), used
USPP-PBE.I adjusted the<br>
> cutoff according to what was proposed for it (~70) and
for ecut_rho (~400).<br>
> for scf convergence, i set conv=1e-6, ant at here, i
set mixing beta~0.04<br>
> (it helped to reach to convergence fast). and also i
set press=0 and its<br>
> threshold to 0.5. I want to calculate the vacancy (lack
of Fe) energy. its<br>
> value must be 1.6 eV but i never give the better than
2.2 eV (The<br>
> ridiculous thing is that with molecular dynamics I got
a very precise<br>
> amount of 1.6! that of course, its interatomic is more
precise than my<br>
> calculation!). according to my PP in this calculation,
it is suggested to<br>
> use non-polarized spin. i really do not know what
parameter can i changed<br>
> to achieve 1.6 eV.<br>
> In addition, your food for the brain is some hard to be
digested!<br>
><br>
> Regards<br>
><br>
> Seyed Mehrdad Zamzamian<br>
> Sharif University of Technology, Tehran, Iran<br>
> Energy engineering department<br>
> E-mail: <a href="mailto:mehrdad.zamzamian@gmail.com"
target="_blank" moz-do-not-send="true">mehrdad.zamzamian@gmail.com</a><br>
><br>
> On Wed, May 29, 2019 at 9:48 PM Kevin May <<a
href="mailto:kmay@mit.edu" target="_blank"
moz-do-not-send="true">kmay@mit.edu</a>> wrote:<br>
><br>
>> Hi Mehrdad,<br>
>><br>
>> If you have a large energy difference between the
end of the vc-relax<br>
>> algorithm and the final scf step, you may be using
a fairly low plane wave<br>
>> cutoff energy for your system, though that may be
fine depending on what<br>
>> quantities you are looking at. An important
question here is: how are you<br>
>> choosing your convergence criteria? In my
experience stresses (vc-relax)<br>
>> require a higher cutoff compared to total energy or
forces (just ionic<br>
>> relaxation).<br>
>><br>
>> This all depends of course on what you are trying
to get out of your<br>
>> calculation. In my case I was comparing different
magnetic ground states<br>
>> that could be very close in energy, where very
small changes in geometry<br>
>> can make a difference. For my specific systems I
would converge plane wave<br>
>> cutoff, k-points and convergence threshold with
respect to unit cell stress<br>
>> using a reference calculation with very high
cutoff, low threshold (10^-9<br>
>> Ry), and dense k-point mesh.<br>
>><br>
>> Just some food for thought. I've definitely seen
papers in the literature<br>
>> where they claim state A has lower energy than
state B. I've reproduced<br>
>> such results using the somewhat lax cutoffs
reported, and then found when<br>
>> you actually do CONVERGED calculations, state B is
actually lower in energy<br>
>> (whoops!). Convergence is important.<br>
>><br>
>> Best,<br>
>><br>
>> Kevin May, PhD<br>
>> Postdoctoral Associate<br>
>> Department of Materials Science and Engineering<br>
>> Massachusetts Institute of Technology<br>
>><br>
><br>
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------------------------------<br>
<br>
Message: 9<br>
Date: Fri, 31 May 2019 14:34:42 +0900<br>
From: emin klc <<a href="mailto:klcmemin@gmail.com"
target="_blank" moz-do-not-send="true">klcmemin@gmail.com</a>><br>
To: <a href="mailto:users@lists.quantum-espresso.org"
target="_blank" moz-do-not-send="true">users@lists.quantum-espresso.org</a><br>
Subject: [QE-users] Core wavefunction<br>
Message-ID:<br>
<CAGkFXWibb818QRgkXnBGCGRG1xu=<a
href="mailto:m5SgmwLNg5bL1X3W7x5Quw@mail.gmail.com"
target="_blank" moz-do-not-send="true">m5SgmwLNg5bL1X3W7x5Quw@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear QE experts,<br>
<br>
I have tried to generate an Ga Pseudopotentials for
theoretical<br>
spectroscopy by ld1.x.<br>
Firstly, I need to have all electron (AE) wave functions
including 1s 2s 2p<br>
3s 3p core states and valence states.<br>
I'm having some troubles since the output file (ld1.wfc)
only gives 2s 2p<br>
3s 3p as a core states except for 1s, but which is important
for K edge<br>
spectroscopy.<br>
I include below my input file for generating all electron
wave functions.<br>
<br>
Could you say what is wrong with my input?<br>
-----------------------<br>
&input<br>
title = 'Ga',<br>
iswitch = 1,<br>
rel = 1,<br>
zed = 31.0,<br>
config = '[Ar] 4s2 4p1 3d10.0',<br>
dft = 'PBE'<br>
------------------------<br>
<br>
Mehmet Emin Kilic, PhD<br>
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<br>
------------------------------<br>
<br>
Message: 10<br>
Date: Fri, 31 May 2019 07:44:56 +0200<br>
From: Paolo Giannozzi <<a
href="mailto:p.giannozzi@gmail.com" target="_blank"
moz-do-not-send="true">p.giannozzi@gmail.com</a>><br>
To: Quantum ESPRESSO users Forum <<a
href="mailto:users@lists.quantum-espresso.org"
target="_blank" moz-do-not-send="true">users@lists.quantum-espresso.org</a>><br>
Subject: Re: [QE-users] Oxygen PAW Pseudopotentials have 3d
core<br>
electrons.<br>
Message-ID:<br>
<<a
href="mailto:CAPMgbCs01kZQgRyoZ6JYiUd54opWz1bhj1UQxh2rNx4vEnn77w@mail.gmail.com"
target="_blank" moz-do-not-send="true">CAPMgbCs01kZQgRyoZ6JYiUd54opWz1bhj1UQxh2rNx4vEnn77w@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Which pseudopotential are you referring to? In any case: no,
it does not<br>
contain "core" 3d states, for sure.<br>
<br>
Paolo<br>
<br>
On Thu, May 30, 2019 at 3:54 PM Amreen Bano <<a
href="mailto:banoamreen.7@gmail.com" target="_blank"
moz-do-not-send="true">banoamreen.7@gmail.com</a>>
wrote:<br>
<br>
> Dear all,<br>
><br>
> I am working Oxygen based clusters. After performing
the Pdos calculation<br>
> i found that O-3d states are also present. Why this is
so? Is this an error<br>
> in the PP file or something else. Kindly suggest me the
if there is any<br>
> problem with this PP.<br>
><br>
> Thanks in advance.<br>
> Amreen.<br>
> _______________________________________________<br>
> Quantum ESPRESSO is supported by MaX (<a
href="http://www.max-centre.eu/quantum-espresso"
rel="noreferrer" target="_blank" moz-do-not-send="true">www.max-centre.eu/quantum-espresso</a>)<br>
> users mailing list <a
href="mailto:users@lists.quantum-espresso.org"
target="_blank" moz-do-not-send="true">users@lists.quantum-espresso.org</a><br>
> <a
href="https://lists.quantum-espresso.org/mailman/listinfo/users"
rel="noreferrer" target="_blank" moz-do-not-send="true">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
<br>
<br>
<br>
-- <br>
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e
Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
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<br>
------------------------------<br>
<br>
Message: 11<br>
Date: Fri, 31 May 2019 14:46:05 +0800 (GMT+08:00)<br>
From: ??? <<a href="mailto:liuzeshi@ict.ac.cn"
target="_blank" moz-do-not-send="true">liuzeshi@ict.ac.cn</a>><br>
To: <a href="mailto:users@lists.quantum-espresso.org"
target="_blank" moz-do-not-send="true">users@lists.quantum-espresso.org</a><br>
Subject: [QE-users] Large input problem<br>
Message-ID: <<a
href="mailto:45c31bad.3575d.16b0ca36d50.Coremail.liuzeshi@ict.ac.cn"
target="_blank" moz-do-not-send="true">45c31bad.3575d.16b0ca36d50.Coremail.liuzeshi@ict.ac.cn</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear QE Developers,<br>
<br>
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 <br>
tens of GB memory footprint. <br>
<br>
Can you give me a hint on how to generate such a input
problem?<br>
Thank you. I appreciate your help.<br>
Zeshi<br>
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<br>
------------------------------<br>
<br>
Message: 12<br>
Date: Fri, 31 May 2019 04:17:15 -0500<br>
From: Hassan Ahmed Mohammed <<a
href="mailto:ahmedmmedm@gmail.com" target="_blank"
moz-do-not-send="true">ahmedmmedm@gmail.com</a>><br>
To: <a href="mailto:users@lists.quantum-espresso.org"
target="_blank" moz-do-not-send="true">users@lists.quantum-espresso.org</a><br>
Subject: [QE-users] Relaxation of CaCO3<br>
Message-ID:<br>
<<a
href="mailto:CAKPfy%2BVfRMw%2BSnxhoHx7HSnC7gZ73Y4SNONpSnHi9DSOToDHyw@mail.gmail.com"
target="_blank" moz-do-not-send="true">CAKPfy+VfRMw+SnxhoHx7HSnC7gZ73Y4SNONpSnHi9DSOToDHyw@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Hello all,<br>
I'm trying to study the adsorption of different compounds on
a calcite<br>
slab. I have been trying to do geometry relaxation for the
calcite using QE<br>
and used burai to generate the input file. It worked for a
long time but it<br>
did not converge. I tried several times with changes such as
using kpoints<br>
instead of gamma, using other pseudopotentials but no luck.<br>
I appreciate any suggestions or ideas that could lead to my
mistake!<br>
Here is my input file<br>
<br>
&CONTROL<br>
calculation = "relax"<br>
forc_conv_thr = 1.00000e-03<br>
max_seconds = 1.72800e+05<br>
nstep = 100<br>
pseudo_dir = "."<br>
tprnfor = .TRUE.<br>
tstress = .TRUE.<br>
/<br>
&SYSTEM<br>
a = 3.30600e+01<br>
b = 1.45800e+01<br>
c = 4.87600e+01<br>
degauss = 1.00000e-02<br>
ecutrho = 2.25000e+02<br>
ecutwfc = 2.50000e+01<br>
ibrav = 8<br>
nat = 480<br>
ntyp = 3<br>
occupations = "smearing"<br>
smearing = "gaussian"<br>
/<br>
&ELECTRONS<br>
conv_thr = 1.00000e-06<br>
electron_maxstep = 200<br>
mixing_beta = 7.00000e-01<br>
startingpot = "atomic"<br>
startingwfc = "atomic+random"<br>
/<br>
&IONS<br>
ion_dynamics = "bfgs"<br>
/<br>
&CELL<br>
/<br>
K_POINTS {gamma}<br>
<br>
ATOMIC_SPECIES<br>
Ca 40.07800 Ca.pbe-nsp-van.UPF<br>
C 12.01070 C.pbe-rrkjus.UPF<br>
O 15.99940 O.pbe-rrkjus.UPF<br>
<br>
ATOMIC_POSITIONS {angstrom}<br>
Ca 25.034002 5.792000 9.889249<br>
.<br>
<br>
.<br>
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<br>
------------------------------<br>
<br>
Message: 13<br>
Date: Fri, 31 May 2019 11:43:23 +0200<br>
From: Pietro Davide Delugas <<a
href="mailto:pdelugas@sissa.it" target="_blank"
moz-do-not-send="true">pdelugas@sissa.it</a>><br>
To: <a href="mailto:users@lists.quantum-espresso.org"
target="_blank" moz-do-not-send="true">users@lists.quantum-espresso.org</a><br>
Subject: Re: [QE-users] Relaxation of CaCO3<br>
Message-ID: <<a
href="mailto:29860796-a485-d05e-6155-e34ebeb1ba61@sissa.it"
target="_blank" moz-do-not-send="true">29860796-a485-d05e-6155-e34ebeb1ba61@sissa.it</a>><br>
Content-Type: text/plain; charset="utf-8"; Format="flowed"<br>
<br>
Hello<br>
did not converge what ? the structural relaxation or the
self consistency ?<br>
<br>
it is hard to say anything without have more information.<br>
Pietro<br>
<br>
<br>
On 05/31/2019 11:17 AM, Hassan Ahmed Mohammed wrote:<br>
><br>
> Hello all,<br>
> I'm trying to study the adsorption of different
compounds on a calcite <br>
> slab. I have been trying to do geometry relaxation for
the calcite <br>
> using QE and used burai to generate the input file. It
worked for a <br>
> long time but it did not converge. I tried several
times with changes <br>
> such as using kpoints instead of gamma, using other
pseudopotentials <br>
> but no luck.<br>
> I appreciate any suggestions or ideas that could lead
to my mistake!<br>
> Here is my input file<br>
><br>
> &CONTROL<br>
> calculation = "relax"<br>
> forc_conv_thr = 1.00000e-03<br>
> max_seconds = 1.72800e+05<br>
> nstep = 100<br>
> pseudo_dir = "."<br>
> tprnfor = .TRUE.<br>
> tstress = .TRUE.<br>
> /<br>
> &SYSTEM<br>
> a = 3.30600e+01<br>
> b = 1.45800e+01<br>
> c = 4.87600e+01<br>
> degauss = 1.00000e-02<br>
> ecutrho = 2.25000e+02<br>
> ecutwfc = 2.50000e+01<br>
> ibrav = 8<br>
> nat = 480<br>
> ntyp = 3<br>
> occupations = "smearing"<br>
> smearing = "gaussian"<br>
> /<br>
> &ELECTRONS<br>
> conv_thr = 1.00000e-06<br>
> electron_maxstep = 200<br>
> mixing_beta = 7.00000e-01<br>
> startingpot = "atomic"<br>
> startingwfc = "atomic+random"<br>
> /<br>
> &IONS<br>
> ion_dynamics = "bfgs"<br>
> /<br>
> &CELL<br>
> /<br>
> K_POINTS {gamma}<br>
><br>
> ATOMIC_SPECIES<br>
> Ca 40.07800 Ca.pbe-nsp-van.UPF<br>
> C 12.01070 C.pbe-rrkjus.UPF<br>
> O 15.99940 O.pbe-rrkjus.UPF<br>
><br>
> ATOMIC_POSITIONS {angstrom}<br>
> Ca 25.034002 5.792000 9.889249<br>
> .<br>
><br>
> .<br>
><br>
><br>
><br>
><br>
><br>
><br>
> _______________________________________________<br>
> Quantum ESPRESSO is supported by MaX (<a
href="http://www.max-centre.eu/quantum-espresso"
rel="noreferrer" target="_blank" moz-do-not-send="true">www.max-centre.eu/quantum-espresso</a>)<br>
> users mailing list <a
href="mailto:users@lists.quantum-espresso.org"
target="_blank" moz-do-not-send="true">users@lists.quantum-espresso.org</a><br>
> <a
href="https://lists.quantum-espresso.org/mailman/listinfo/users"
rel="noreferrer" target="_blank" moz-do-not-send="true">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
<br>
<br>
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