[QE-users] Relaxation of CaCO3

Pietro Davide Delugas pdelugas at sissa.it
Fri May 31 13:38:04 CEST 2019


Hello
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.




On 05/31/2019 12:11 PM, Hassan Ahmed Mohammed wrote:
> 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 
> <users-request at lists.quantum-espresso.org 
> <mailto:users-request at lists.quantum-espresso.org>> wrote:
>
>     Send users mailing list submissions to
>     users at lists.quantum-espresso.org
>     <mailto:users at lists.quantum-espresso.org>
>
>     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
>     users-request at lists.quantum-espresso.org
>     <mailto:users-request at lists.quantum-espresso.org>
>
>     You can reach the person managing the list at
>     users-owner at lists.quantum-espresso.org
>     <mailto:users-owner at lists.quantum-espresso.org>
>
>     When replying, please edit your Subject line so it is more specific
>     than "Re: Contents of users digest..."
>
>
>     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 <banoamreen.7 at gmail.com
>     <mailto:banoamreen.7 at gmail.com>>
>     To: users at lists.quantum-espresso.org
>     <mailto:users at lists.quantum-espresso.org>
>     Subject: [QE-users] Oxygen PAW Pseudopotentials have 3d core
>             electrons.
>     Message-ID:
>            
>     <CA+VtDcNJCri3s9f=TJk=e0rQK-XPA3WsovVsOEqAyepCYLYO0Q at mail.gmail.com
>     <mailto:e0rQK-XPA3WsovVsOEqAyepCYLYO0Q at mail.gmail.com>>
>     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.
>     -------------- next part --------------
>     An HTML attachment was scrubbed...
>     URL:
>     <http://lists.quantum-espresso.org/pipermail/users/attachments/20190530/b606eb62/attachment-0001.html>
>
>     ------------------------------
>
>     Message: 2
>     Date: Thu, 30 May 2019 15:42:18 +0100
>     From: Michal Krompiec <michal.krompiec at gmail.com
>     <mailto:michal.krompiec at gmail.com>>
>     To: Quantum Espresso users Forum <users at lists.quantum-espresso.org
>     <mailto:users at lists.quantum-espresso.org>>
>     Subject: [QE-users] parallelization of pw.x
>     Message-ID:
>            
>     <CAOWoSSPpcqz4nTJirQi30hM5KQNyQRr5e-40U_2ropO2nQXuLw at mail.gmail.com
>     <mailto:CAOWoSSPpcqz4nTJirQi30hM5KQNyQRr5e-40U_2ropO2nQXuLw at 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
>     -------------- next part --------------
>     An HTML attachment was scrubbed...
>     URL:
>     <http://lists.quantum-espresso.org/pipermail/users/attachments/20190530/f37e3940/attachment-0001.html>
>
>     ------------------------------
>
>     Message: 3
>     Date: Thu, 30 May 2019 17:14:44 +0200
>     From: Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it
>     <mailto:giuseppe.mattioli at ism.cnr.it>>
>     To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org
>     <mailto:users at lists.quantum-espresso.org>>
>     Subject: Re: [QE-users] parallelization of pw.x
>     Message-ID:
>            
>     <20190530171444.Horde.LA-Caab3_EJI1ko_PWRE3_7 at webmail.sic.rm.cnr.it
>     <mailto:20190530171444.Horde.LA-Caab3_EJI1ko_PWRE3_7 at 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 <michal.krompiec at gmail.com
>     <mailto:michal.krompiec at gmail.com>>:
>
>     > 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: <giuseppe.mattioli at ism.cnr.it
>     <mailto:giuseppe.mattioli at ism.cnr.it>>
>
>
>
>     ------------------------------
>
>     Message: 4
>     Date: Thu, 30 May 2019 17:18:46 +0200
>     From: Pietro Delugas <pdelugas at sissa.it <mailto:pdelugas at sissa.it>>
>     To: users at lists.quantum-espresso.org
>     <mailto:users at lists.quantum-espresso.org>
>     Subject: Re: [QE-users] parallelization of pw.x
>     Message-ID: <23e09611-c434-c23f-7353-66a3f528c6dc at sissa.it
>     <mailto:23e09611-c434-c23f-7353-66a3f528c6dc at sissa.it>>
>     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 users at lists.quantum-espresso.org
>     <mailto:users at lists.quantum-espresso.org>
>     > https://lists.quantum-espresso.org/mailman/listinfo/users
>     -------------- next part --------------
>     An HTML attachment was scrubbed...
>     URL:
>     <http://lists.quantum-espresso.org/pipermail/users/attachments/20190530/1a49c580/attachment-0001.html>
>
>     ------------------------------
>
>     Message: 5
>     Date: Thu, 30 May 2019 16:59:15 +0100
>     From: Michal Krompiec <michal.krompiec at gmail.com
>     <mailto:michal.krompiec at gmail.com>>
>     To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org
>     <mailto:users at lists.quantum-espresso.org>>
>     Subject: Re: [QE-users] parallelization of pw.x
>     Message-ID:
>            
>     <CAOWoSSMC-dHeHSemUcojbQFeKyYzve0e7NXL-+dBhXCVtRP+OA at mail.gmail.com
>     <mailto:CAOWoSSMC-dHeHSemUcojbQFeKyYzve0e7NXL-%2BdBhXCVtRP%2BOA at mail.gmail.com>>
>     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 <pdelugas at sissa.it
>     <mailto:pdelugas at sissa.it>> 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
>     users at lists.quantum-espresso.orghttps://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 users at lists.quantum-espresso.org
>     <mailto:users at lists.quantum-espresso.org>
>     > https://lists.quantum-espresso.org/mailman/listinfo/users
>     -------------- next part --------------
>     An HTML attachment was scrubbed...
>     URL:
>     <http://lists.quantum-espresso.org/pipermail/users/attachments/20190530/28d91b43/attachment-0001.html>
>
>     ------------------------------
>
>     Message: 6
>     Date: Thu, 30 May 2019 18:13:18 +0000
>     From: "Appleton, Robert J" <rapplet at calstatela.edu
>     <mailto:rapplet at calstatela.edu>>
>     To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org
>     <mailto:users at lists.quantum-espresso.org>>
>     Subject: Re: [QE-users] Output files for ph.x
>     Message-ID:
>            
>     <BN8PR06MB624280A0F519C8D2AD13DA48DA180 at BN8PR06MB6242.namprd06.prod.outlook.com
>     <mailto:BN8PR06MB624280A0F519C8D2AD13DA48DA180 at 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 <users-bounces at lists.quantum-espresso.org
>     <mailto:users-bounces at lists.quantum-espresso.org>> on behalf of
>     Appleton, Robert J <rapplet at calstatela.edu
>     <mailto:rapplet at calstatela.edu>>
>     Sent: Tuesday, May 28, 2019 2:50:34 PM
>     To: users at lists.quantum-espresso.org
>     <mailto:users at lists.quantum-espresso.org>
>     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>
>     -------------- next part --------------
>     An HTML attachment was scrubbed...
>     URL:
>     <http://lists.quantum-espresso.org/pipermail/users/attachments/20190530/02204210/attachment-0001.html>
>
>     ------------------------------
>
>     Message: 7
>     Date: Thu, 30 May 2019 21:56:39 +0200
>     From: Paolo Giannozzi <p.giannozzi at gmail.com
>     <mailto:p.giannozzi at gmail.com>>
>     To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org
>     <mailto:users at lists.quantum-espresso.org>>
>     Subject: Re: [QE-users] Output files for ph.x
>     Message-ID:
>            
>     <CAPMgbCsgD9mEcdorWer2a_zNHRp3U=vfx_cMSVgs8AGAVNy-cA at mail.gmail.com
>     <mailto:vfx_cMSVgs8AGAVNy-cA at mail.gmail.com>>
>     Content-Type: text/plain; charset="utf-8"
>
>     On Thu, May 30, 2019 at 8:14 PM Appleton, Robert J
>     <rapplet at calstatela.edu <mailto:rapplet at calstatela.edu>>
>     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 <users-bounces at lists.quantum-espresso.org
>     <mailto:users-bounces at lists.quantum-espresso.org>> on behalf of
>     > Appleton, Robert J <rapplet at calstatela.edu
>     <mailto:rapplet at calstatela.edu>>
>     > *Sent:* Tuesday, May 28, 2019 2:50:34 PM
>     > *To:* users at lists.quantum-espresso.org
>     <mailto:users at lists.quantum-espresso.org>
>     > *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 users at lists.quantum-espresso.org
>     <mailto:users at lists.quantum-espresso.org>
>     > 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
>     -------------- next part --------------
>     An HTML attachment was scrubbed...
>     URL:
>     <http://lists.quantum-espresso.org/pipermail/users/attachments/20190530/0b77ca62/attachment-0001.html>
>
>     ------------------------------
>
>     Message: 8
>     Date: Thu, 30 May 2019 19:54:29 -0400
>     From: Kevin May <kmay at mit.edu <mailto:kmay at mit.edu>>
>     To: Quantum Espresso users Forum <users at lists.quantum-espresso.org
>     <mailto:users at lists.quantum-espresso.org>>
>     Subject: Re: [QE-users] higher total energy in the last stage of
>             vc-relax
>     Message-ID:
>     <CAE9EMVnnEwQXs--FL1WS_Sn0wAZny2VE_=GcJKuWKawcf8x=GA at mail.gmail.com
>     <mailto:GA at mail.gmail.com>>
>     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 <
>     mehrdad.zamzamian at gmail.com <mailto:mehrdad.zamzamian at gmail.com>>
>     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: mehrdad.zamzamian at gmail.com
>     <mailto:mehrdad.zamzamian at gmail.com>
>     >
>     > On Wed, May 29, 2019 at 9:48 PM Kevin May <kmay at mit.edu
>     <mailto:kmay at mit.edu>> 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
>     >>
>     >
>     -------------- next part --------------
>     An HTML attachment was scrubbed...
>     URL:
>     <http://lists.quantum-espresso.org/pipermail/users/attachments/20190530/936f57dc/attachment-0001.html>
>
>     ------------------------------
>
>     Message: 9
>     Date: Fri, 31 May 2019 14:34:42 +0900
>     From: emin klc <klcmemin at gmail.com <mailto:klcmemin at gmail.com>>
>     To: users at lists.quantum-espresso.org
>     <mailto:users at lists.quantum-espresso.org>
>     Subject: [QE-users] Core wavefunction
>     Message-ID:
>            
>     <CAGkFXWibb818QRgkXnBGCGRG1xu=m5SgmwLNg5bL1X3W7x5Quw at mail.gmail.com
>     <mailto:m5SgmwLNg5bL1X3W7x5Quw at mail.gmail.com>>
>     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
>     -------------- next part --------------
>     An HTML attachment was scrubbed...
>     URL:
>     <http://lists.quantum-espresso.org/pipermail/users/attachments/20190531/90c25c6d/attachment-0001.html>
>
>     ------------------------------
>
>     Message: 10
>     Date: Fri, 31 May 2019 07:44:56 +0200
>     From: Paolo Giannozzi <p.giannozzi at gmail.com
>     <mailto:p.giannozzi at gmail.com>>
>     To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org
>     <mailto:users at lists.quantum-espresso.org>>
>     Subject: Re: [QE-users] Oxygen PAW Pseudopotentials have 3d core
>             electrons.
>     Message-ID:
>            
>     <CAPMgbCs01kZQgRyoZ6JYiUd54opWz1bhj1UQxh2rNx4vEnn77w at mail.gmail.com
>     <mailto:CAPMgbCs01kZQgRyoZ6JYiUd54opWz1bhj1UQxh2rNx4vEnn77w at 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
>     <banoamreen.7 at gmail.com <mailto:banoamreen.7 at gmail.com>> 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 users at lists.quantum-espresso.org
>     <mailto:users at lists.quantum-espresso.org>
>     > 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
>     -------------- next part --------------
>     An HTML attachment was scrubbed...
>     URL:
>     <http://lists.quantum-espresso.org/pipermail/users/attachments/20190531/033fb76a/attachment-0001.html>
>
>     ------------------------------
>
>     Message: 11
>     Date: Fri, 31 May 2019 14:46:05 +0800 (GMT+08:00)
>     From: ??? <liuzeshi at ict.ac.cn <mailto:liuzeshi at ict.ac.cn>>
>     To: users at lists.quantum-espresso.org
>     <mailto:users at lists.quantum-espresso.org>
>     Subject: [QE-users] Large input problem
>     Message-ID:
>     <45c31bad.3575d.16b0ca36d50.Coremail.liuzeshi at ict.ac.cn
>     <mailto:45c31bad.3575d.16b0ca36d50.Coremail.liuzeshi at ict.ac.cn>>
>     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
>     -------------- next part --------------
>     An HTML attachment was scrubbed...
>     URL:
>     <http://lists.quantum-espresso.org/pipermail/users/attachments/20190531/b66b5b99/attachment-0001.html>
>
>     ------------------------------
>
>     Message: 12
>     Date: Fri, 31 May 2019 04:17:15 -0500
>     From: Hassan Ahmed Mohammed <ahmedmmedm at gmail.com
>     <mailto:ahmedmmedm at gmail.com>>
>     To: users at lists.quantum-espresso.org
>     <mailto:users at lists.quantum-espresso.org>
>     Subject: [QE-users] Relaxation of CaCO3
>     Message-ID:
>            
>     <CAKPfy+VfRMw+SnxhoHx7HSnC7gZ73Y4SNONpSnHi9DSOToDHyw at mail.gmail.com
>     <mailto:CAKPfy%2BVfRMw%2BSnxhoHx7HSnC7gZ73Y4SNONpSnHi9DSOToDHyw at mail.gmail.com>>
>     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
>     .
>
>     .
>     -------------- next part --------------
>     An HTML attachment was scrubbed...
>     URL:
>     <http://lists.quantum-espresso.org/pipermail/users/attachments/20190531/be2eb6de/attachment-0001.html>
>
>     ------------------------------
>
>     Message: 13
>     Date: Fri, 31 May 2019 11:43:23 +0200
>     From: Pietro Davide Delugas <pdelugas at sissa.it
>     <mailto:pdelugas at sissa.it>>
>     To: users at lists.quantum-espresso.org
>     <mailto:users at lists.quantum-espresso.org>
>     Subject: Re: [QE-users] Relaxation of CaCO3
>     Message-ID: <29860796-a485-d05e-6155-e34ebeb1ba61 at sissa.it
>     <mailto:29860796-a485-d05e-6155-e34ebeb1ba61 at sissa.it>>
>     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
>     > .
>     >
>     > .
>     >
>     >
>     >
>     >
>     >
>     >
>     > _______________________________________________
>     > Quantum ESPRESSO is supported by MaX
>     (www.max-centre.eu/quantum-espresso
>     <http://www.max-centre.eu/quantum-espresso>)
>     > users mailing list users at lists.quantum-espresso.org
>     <mailto:users at lists.quantum-espresso.org>
>     > https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
>     -------------- next part --------------
>     An HTML attachment was scrubbed...
>     URL:
>     <http://lists.quantum-espresso.org/pipermail/users/attachments/20190531/f33321c4/attachment-0001.html>
>
>     ------------------------------
>
>     Subject: Digest Footer
>
>     _______________________________________________
>     users mailing list
>     users at lists.quantum-espresso.org
>     <mailto:users at lists.quantum-espresso.org>
>     https://lists.quantum-espresso.org/mailman/listinfo/users
>
>     ------------------------------
>
>     End of users Digest, Vol 142, Issue 30
>     **************************************
>
>
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20190531/ead51d31/attachment.html>


More information about the users mailing list