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<p>Dear <span>Poonam Sharma</span>,</p>
<p><br>
</p>
<p><span>> The paper that you suggested to me, in that paper, they are using GGA+U but i need LDA +U calculation, i want to use this calculation further.</span><br>
</p>
<p><br>
</p>
<p>I suggested the paper J. Phys.: Condens. Matter 22, 055602 (2010) for you as a reference, i.e. so that you try to reproduce the results using the same value of U, the same pseudopotentials, k points, cutoff, etc. etc. This would clarify whether you are doing
all properly. Then you can change GGA to LDA, change U (it is recommended to compute it from first principles), change pseudos (check the SSSP library) and all the rest, and do what you want to do.
<br>
</p>
<p><br>
</p>
<p>Regards,</p>
<p>Iurii<br>
</p>
<p><br>
</p>
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<font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
Dr. Iurii Timrov<br>
Postdoctoral Researcher<br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Poonam Kaushik <poonamkaushik40@gmail.com><br>
<b>Sent:</b> Wednesday, January 22, 2020 8:24:05 PM<br>
<b>To:</b> users@lists.quantum-espresso.org<br>
<b>Subject:</b> Re: [QE-users] users Digest, Vol 150, Issue 21</font>
<div> </div>
</div>
<div>
<div dir="ltr">Hello Sir,
<div>Thank you so much for your suggestion. I changed the degauss value 0.05 to 0.01 and i observed a clear bandgap in the density of states but still, there is a difference between the bandgap observed by band structure and by the dos calculation.</div>
<div>I am attaching my results also. One thing that is confusing is that i hardly found this type of bandstructure in any paper, i am not sure is this result is correct because the experimental value of bandgap is 4.0 ev?</div>
<div>The maximum bandgap that i m getting is 2.4 here.</div>
<div>The paper that you suggested to me, in that paper, they are using GGA+U but i need LDA +U calculation, i want to use this calculation further.so what can i do further suggest me something?<br clear="all">
<div>
<div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature">
<div dir="ltr">
<div>
<div dir="ltr">
<div>
<div dir="ltr">
<div>
<div dir="ltr">
<div>
<div dir="ltr"><br>
</div>
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</div>
<div dir="ltr"><br>
</div>
<div dir="ltr"><br>
</div>
<div dir="ltr">-------------------------------------------------------------------------------------------------<br>
</div>
<div dir="ltr">Poonam Sharma
<div>Research Scholar </div>
<div>Department of Physics</div>
<div>Indian Institute of <span>Technology Bombay</span></div>
<div>
<div>Mumbai - 400076<br>
</div>
India.<br>
</div>
<div><br>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
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<br>
</div>
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<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Wed, Jan 22, 2020 at 4:32 PM <<a href="mailto:users-request@lists.quantum-espresso.org">users-request@lists.quantum-espresso.org</a>> wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
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Today's Topics:<br>
<br>
1. Re: QE 6.4 Error signal SIGSEGV: Segmentation fault invalid<br>
memory reference - Pt12-Rh cluster relax calculation (Paolo Giannozzi)<br>
2. mod value in polarization calculation with Berry phase<br>
(<a href="mailto:michel@if.usp.br" target="_blank">michel@if.usp.br</a>)<br>
3. NiO band structure and density of states (Poonam Kaushik)<br>
4. Re: NiO band structure and density of states (Timrov Iurii)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Tue, 21 Jan 2020 14:30:30 +0100<br>
From: Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>><br>
To: barunachalam <<a href="mailto:barunachalam@cdac.in" target="_blank">barunachalam@cdac.in</a>>, Quantum ESPRESSO users Forum<br>
<<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
Subject: Re: [QE-users] QE 6.4 Error signal SIGSEGV: Segmentation<br>
fault invalid memory reference - Pt12-Rh cluster relax calculation<br>
Message-ID:<br>
<CAPMgbCsAReYy=<a href="mailto:woK8SbTsG5J995WcDhPsLEooECePLNfSY6BfA@mail.gmail.com" target="_blank">woK8SbTsG5J995WcDhPsLEooECePLNfSY6BfA@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
It seems to be a problem that occurs when the data file is written at the<br>
end of a non-converged run. I vaguely remember that something similar was<br>
corrected some time ago. You should try a more recent version.<br>
<br>
Paolo<br>
<br>
<br>
On Tue, Jan 21, 2020 at 7:20 AM barunachalam <<a href="mailto:barunachalam@cdac.in" target="_blank">barunachalam@cdac.in</a>> wrote:<br>
<br>
> Dear Sir,<br>
><br>
> I am getting the error *Program received signal SIGSEGV: Segmentation<br>
> fault - invalid memory reference, *during relax calculation of Pt12-Rh<br>
> structure. However, in case Pt12-Au structure, there is no error and it is<br>
> converging fully.<br>
><br>
> I would like to know whether, the issue with &control, &electron, &ion<br>
> configuration or any software issue.<br>
><br>
> Thanks and Regards,<br>
><br>
> B.Arunachalam<br>
><br>
> Research Scholar,<br>
><br>
> NIT Trichy<br>
><br>
><br>
><br>
> *Configuration sample*<br>
><br>
> &system<br>
><br>
> ibrav = 1, celldm(1) =30.0, nat= 13, ntyp= 2,<br>
><br>
> ecutwfc = 30.0,ecutrho = 300.0,<br>
><br>
> report=1,<br>
><br>
> occupations='smearing', smearing='marzari-vanderbilt', degauss=0.05,<br>
><br>
> noncolin = .false.,<br>
><br>
> nspin=2,<br>
><br>
> nbnd=69,<br>
><br>
> starting_magnetization(1) = 0.5<br>
><br>
> starting_magnetization(2) = 0.5<br>
><br>
> /<br>
><br>
> &electrons<br>
><br>
> mixing_beta = 0.7<br>
><br>
> conv_thr = 1.0d-08<br>
><br>
> electron_damping=0.001,<br>
><br>
> ortho_max=100,<br>
><br>
> emass=500,<br>
><br>
> emass_cutoff=3.,<br>
><br>
> electron_velocities='zero',<br>
><br>
> /<br>
><br>
> &ions<br>
><br>
> ion_dynamics='damp',<br>
><br>
> ion_velocities='zero',<br>
><br>
> ion_radius(1)=1.0,<br>
><br>
> ion_damping=0.01<br>
><br>
> *Error information*<br>
><br>
> total energy = -9255.91088445 Ry<br>
><br>
> Harris-Foulkes estimate = -9255.91088451 Ry<br>
><br>
> estimated scf accuracy < 0.00000002 Ry<br>
><br>
> total magnetization = 0.02 Bohr mag/cell<br>
><br>
> absolute magnetization = 0.15 Bohr mag/cell<br>
><br>
> End of self-consistent calculation<br>
><br>
> convergence NOT achieved after 100 iterations: stopping<br>
><br>
> Writing output data file PtRu_pbe.save/<br>
><br>
> *Program received signal SIGSEGV: Segmentation fault - invalid memory<br>
> reference.*<br>
><br>
> Backtrace for this error:<br>
><br>
> #0 0x7F34E6A1E697<br>
><br>
> #1 0x7F34E6A1ECDE<br>
><br>
> #2 0x7F34E5F1A2EF<br>
><br>
> #3 0xA2324C in __fox_m_fsys_format_MOD_real_dp_str at<br>
> fox_m_fsys_format.F90:?<br>
><br>
> #4 0xA22029 in __fox_m_fsys_format_MOD_str_real_dp_fmt at<br>
> fox_m_fsys_format.F90:?<br>
><br>
> #5 0xA20F05 in __fox_m_fsys_format_MOD_str_real_dp_array_fmt at<br>
> fox_m_fsys_format.F90:?<br>
><br>
> #6 0xA20BA5 in __fox_m_fsys_format_MOD_str_real_dp_array_fmt_chk<br>
><br>
> #7 0x9D909F in __m_wxml_overloads_MOD_charactersarrayrealdp<br>
><br>
> #8 0x74661D in __qes_write_module_MOD_qes_write_matrix.part.2 at<br>
> qes_write_module.f90:2462<br>
><br>
> #9 0x75112A in qes_write_matrix at qes_write_module.f90:320<br>
><br>
> #10 0x4F2679 in __pw_restart_new_MOD_pw_write_schema at<br>
> pw_restart_new.f90:659<br>
><br>
> #11 0x4E5BAE in punch_ at punch.f90:66 (discriminator 1)<br>
><br>
> #12 0x50B1F9 in run_pwscf_ at run_pwscf.f90:142<br>
><br>
> #13 0x409243 in MAIN__ at pwscf.f90:98<br>
><br>
><br>
> ===================================================================================<br>
><br>
> = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES<br>
><br>
> = PID 417219 RUNNING AT ssl_hn<br>
><br>
> = EXIT CODE: 139<br>
><br>
> = CLEANING UP REMAINING PROCESSES<br>
><br>
> = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES<br>
><br>
><br>
> ===================================================================================<br>
><br>
><br>
> ===================================================================================<br>
><br>
> = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES<br>
><br>
> = PID 417219 RUNNING AT ssl_hn<br>
><br>
> = EXIT CODE: 11<br>
><br>
> = CLEANING UP REMAINING PROCESSES<br>
><br>
> = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES<br>
><br>
><br>
> ===================================================================================<br>
><br>
> Intel(R) MPI Library troubleshooting guide:<br>
><br>
> <a href="https://software.intel.com/node/561764" rel="noreferrer" target="_blank">https://software.intel.com/node/561764</a><br>
> ===================================================================================<br>
><br>
><br>
><br>
> For assimilation and dissemination of knowledge, visit <a href="http://cakes.cdac.in" rel="noreferrer" target="_blank">
cakes.cdac.in</a><br>
><br>
> [image: 150th Anniversary Mahatma Gandhi]<br>
><br>
> ------------------------------------------------------------------------------------------------------------<br>
><br>
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> Facebook: <a href="https://www.facebook.com/CDACINDIA" rel="noreferrer" target="_blank">
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<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: 2<br>
Date: Tue, 21 Jan 2020 17:19:32 -0300<br>
From: <a href="mailto:michel@if.usp.br" target="_blank">michel@if.usp.br</a><br>
To: <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
Subject: [QE-users] mod value in polarization calculation with Berry<br>
phase<br>
Message-ID:<br>
<<a href="mailto:20200121171932.Horde.c8i76EnTLV90m3I15Hqg7Bi@correio2.if.usp.br" target="_blank">20200121171932.Horde.c8i76EnTLV90m3I15Hqg7Bi@correio2.if.usp.br</a>><br>
Content-Type: text/plain; charset=utf-8; format=flowed; DelSp=Yes<br>
<br>
Dear users and developers,<br>
<br>
I calculated the electric polarization of two structures, Ca3Mn2O7 and <br>
Ca3Ti2O7, and I need some help to make sense of the results, <br>
particularly the polarization quantum.<br>
<br>
At the output file for Ca3Ti2O7, where QE summarizes the results, it <br>
is printed a mod 2:<br>
<br>
TOTAL PHASE: -0.53697 (mod 2)<br>
<br>
In this case, the polarization quantum is twice what it should be <br>
(using the analytical expression). For Ca3Mn2O7, it prints mod 1 and <br>
the polarization is the same as the one calculated analytically.<br>
<br>
What is this mod and why this diference? What is the correct <br>
polarization quantum of Ca3Ti2O7: the one printed by QE or this value <br>
divided by 2?<br>
<br>
Thanks in advance for your help!<br>
<br>
Michel L. Marcondes<br>
Post-doctoral Research Scientist<br>
University of Sao Paulo<br>
<br>
<br>
<br>
------------------------------<br>
<br>
Message: 3<br>
Date: Wed, 22 Jan 2020 11:18:50 +0530<br>
From: Poonam Kaushik <<a href="mailto:poonamkaushik40@gmail.com" target="_blank">poonamkaushik40@gmail.com</a>><br>
To: <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
Subject: [QE-users] NiO band structure and density of states<br>
Message-ID:<br>
<CAESGd6m13h5H67B=MMGSC7jj=<a href="mailto:jcuqXy7vxXLWDJ2NPBiw2EYjw@mail.gmail.com" target="_blank">jcuqXy7vxXLWDJ2NPBiw2EYjw@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
I calculated the bandgap and density of states of NiO by using LDA+U but i<br>
m not getting the same bandgap in the density of states and in<br>
bandstructure also i m not sure this band structure is correct or not. I m<br>
a new user in quantum espresso. I attached my input file and band structure<br>
also. I m confused what can i do further?<br>
<br>
<br>
<br>
<br>
-------------------------------------------------------------------------------------------------<br>
Poonam Sharma<br>
Research Scholar<br>
Department of Physics<br>
Indian Institute of Technology Bombay<br>
Mumbai - 400076<br>
India.<br>
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<br>
------------------------------<br>
<br>
Message: 4<br>
Date: Wed, 22 Jan 2020 09:38:10 +0000<br>
From: Timrov Iurii <<a href="mailto:iurii.timrov@epfl.ch" target="_blank">iurii.timrov@epfl.ch</a>><br>
To: "<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>"<br>
<<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
Subject: Re: [QE-users] NiO band structure and density of states<br>
Message-ID: <<a href="mailto:64b3bec0406746758c41c86650c5c195@epfl.ch" target="_blank">64b3bec0406746758c41c86650c5c195@epfl.ch</a>><br>
Content-Type: text/plain; charset="us-ascii"<br>
<br>
Dear Poonam Sharma,<br>
<br>
<br>
> ...i m not sure this band structure is correct or not.<br>
<br>
<br>
Check the literature, there are many studies of NiO using DFT+U. For example, see Fig. 2(b) in Campo and Cococcioni, J. Phys.: Condens. Matter 22, 055602 (2010). You can try to use exactly the same parameters of calculations as in that paper and try to reproduce
Fig. 2(b).<br>
<br>
Note also that in the latest versions of Quantum ESPRESSO there is a code (the HP code, hp.x) which can be used to compute Hubbard U from first principles.<br>
<br>
The broadening parameter 0.05 Ry is large, I think you should reduce it. For magnetic insulators I suggest to use the procedure described in q-e/HP/examples/example02/README.<br>
<br>
<br>
> I m a new user in quantum espresso<br>
<br>
<br>
There are many tutorials based on Quantum ESPRESSO, it would be very useful to check them:
<a href="https://www.quantum-espresso.org/news-events/complete-qe-schools-workshops-and-tutorials" rel="noreferrer" target="_blank">
https://www.quantum-espresso.org/news-events/complete-qe-schools-workshops-and-tutorials</a><br>
<br>
<br>
HTH<br>
<br>
<br>
Cheers,<br>
<br>
Iurii<br>
<br>
<br>
--<br>
Dr. Iurii Timrov<br>
Postdoctoral Researcher<br>
STI - IMX - THEOS and NCCR - MARVEL<br>
Swiss Federal Institute of Technology Lausanne (EPFL)<br>
CH-1015 Lausanne, Switzerland<br>
+41 21 69 34 881<br>
<a href="http://people.epfl.ch/265334" rel="noreferrer" target="_blank">http://people.epfl.ch/265334</a><br>
________________________________<br>
From: users <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a>> on behalf of Poonam Kaushik <<a href="mailto:poonamkaushik40@gmail.com" target="_blank">poonamkaushik40@gmail.com</a>><br>
Sent: Wednesday, January 22, 2020 6:48:50 AM<br>
To: <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
Subject: [QE-users] NiO band structure and density of states<br>
<br>
I calculated the bandgap and density of states of NiO by using LDA+U but i m not getting the same bandgap in the density of states and in bandstructure also i m not sure this band structure is correct or not. I m a new user in quantum espresso. I attached
my input file and band structure<br>
also. I m confused what can i do further?<br>
<br>
<br>
<br>
<br>
-------------------------------------------------------------------------------------------------<br>
Poonam Sharma<br>
Research Scholar<br>
Department of Physics<br>
Indian Institute of Technology Bombay<br>
Mumbai - 400076<br>
India.<br>
<br>
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