[QE-users] users Digest, Vol 150, Issue 21
Timrov Iurii
iurii.timrov at epfl.ch
Thu Jan 23 10:18:03 CET 2020
Dear Poonam Sharma,
> 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.
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.
Regards,
Iurii
--
Dr. Iurii Timrov
Postdoctoral Researcher
STI - IMX - THEOS and NCCR - MARVEL
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Poonam Kaushik <poonamkaushik40 at gmail.com>
Sent: Wednesday, January 22, 2020 8:24:05 PM
To: users at lists.quantum-espresso.org
Subject: Re: [QE-users] users Digest, Vol 150, Issue 21
Hello Sir,
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.
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?
The maximum bandgap that i m getting is 2.4 here.
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?
-------------------------------------------------------------------------------------------------
Poonam Sharma
Research Scholar
Department of Physics
Indian Institute of Technology Bombay
Mumbai - 400076
India.
On Wed, Jan 22, 2020 at 4:32 PM <users-request at lists.quantum-espresso.org<mailto:users-request at lists.quantum-espresso.org>> wrote:
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Today's Topics:
1. Re: QE 6.4 Error signal SIGSEGV: Segmentation fault invalid
memory reference - Pt12-Rh cluster relax calculation (Paolo Giannozzi)
2. mod value in polarization calculation with Berry phase
(michel at if.usp.br<mailto:michel at if.usp.br>)
3. NiO band structure and density of states (Poonam Kaushik)
4. Re: NiO band structure and density of states (Timrov Iurii)
----------------------------------------------------------------------
Message: 1
Date: Tue, 21 Jan 2020 14:30:30 +0100
From: Paolo Giannozzi <p.giannozzi at gmail.com<mailto:p.giannozzi at gmail.com>>
To: barunachalam <barunachalam at cdac.in<mailto:barunachalam at cdac.in>>, Quantum ESPRESSO users Forum
<users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>>
Subject: Re: [QE-users] QE 6.4 Error signal SIGSEGV: Segmentation
fault invalid memory reference - Pt12-Rh cluster relax calculation
Message-ID:
<CAPMgbCsAReYy=woK8SbTsG5J995WcDhPsLEooECePLNfSY6BfA at mail.gmail.com<mailto:woK8SbTsG5J995WcDhPsLEooECePLNfSY6BfA at mail.gmail.com>>
Content-Type: text/plain; charset="utf-8"
It seems to be a problem that occurs when the data file is written at the
end of a non-converged run. I vaguely remember that something similar was
corrected some time ago. You should try a more recent version.
Paolo
On Tue, Jan 21, 2020 at 7:20 AM barunachalam <barunachalam at cdac.in<mailto:barunachalam at cdac.in>> wrote:
> Dear Sir,
>
> I am getting the error *Program received signal SIGSEGV: Segmentation
> fault - invalid memory reference, *during relax calculation of Pt12-Rh
> structure. However, in case Pt12-Au structure, there is no error and it is
> converging fully.
>
> I would like to know whether, the issue with &control, &electron, &ion
> configuration or any software issue.
>
> Thanks and Regards,
>
> B.Arunachalam
>
> Research Scholar,
>
> NIT Trichy
>
>
>
> *Configuration sample*
>
> &system
>
> ibrav = 1, celldm(1) =30.0, nat= 13, ntyp= 2,
>
> ecutwfc = 30.0,ecutrho = 300.0,
>
> report=1,
>
> occupations='smearing', smearing='marzari-vanderbilt', degauss=0.05,
>
> noncolin = .false.,
>
> nspin=2,
>
> nbnd=69,
>
> starting_magnetization(1) = 0.5
>
> starting_magnetization(2) = 0.5
>
> /
>
> &electrons
>
> mixing_beta = 0.7
>
> conv_thr = 1.0d-08
>
> electron_damping=0.001,
>
> ortho_max=100,
>
> emass=500,
>
> emass_cutoff=3.,
>
> electron_velocities='zero',
>
> /
>
> &ions
>
> ion_dynamics='damp',
>
> ion_velocities='zero',
>
> ion_radius(1)=1.0,
>
> ion_damping=0.01
>
> *Error information*
>
> total energy = -9255.91088445 Ry
>
> Harris-Foulkes estimate = -9255.91088451 Ry
>
> estimated scf accuracy < 0.00000002 Ry
>
> total magnetization = 0.02 Bohr mag/cell
>
> absolute magnetization = 0.15 Bohr mag/cell
>
> End of self-consistent calculation
>
> convergence NOT achieved after 100 iterations: stopping
>
> Writing output data file PtRu_pbe.save/
>
> *Program received signal SIGSEGV: Segmentation fault - invalid memory
> reference.*
>
> Backtrace for this error:
>
> #0 0x7F34E6A1E697
>
> #1 0x7F34E6A1ECDE
>
> #2 0x7F34E5F1A2EF
>
> #3 0xA2324C in __fox_m_fsys_format_MOD_real_dp_str at
> fox_m_fsys_format.F90:?
>
> #4 0xA22029 in __fox_m_fsys_format_MOD_str_real_dp_fmt at
> fox_m_fsys_format.F90:?
>
> #5 0xA20F05 in __fox_m_fsys_format_MOD_str_real_dp_array_fmt at
> fox_m_fsys_format.F90:?
>
> #6 0xA20BA5 in __fox_m_fsys_format_MOD_str_real_dp_array_fmt_chk
>
> #7 0x9D909F in __m_wxml_overloads_MOD_charactersarrayrealdp
>
> #8 0x74661D in __qes_write_module_MOD_qes_write_matrix.part.2 at
> qes_write_module.f90:2462
>
> #9 0x75112A in qes_write_matrix at qes_write_module.f90:320
>
> #10 0x4F2679 in __pw_restart_new_MOD_pw_write_schema at
> pw_restart_new.f90:659
>
> #11 0x4E5BAE in punch_ at punch.f90:66 (discriminator 1)
>
> #12 0x50B1F9 in run_pwscf_ at run_pwscf.f90:142
>
> #13 0x409243 in MAIN__ at pwscf.f90:98
>
>
> ===================================================================================
>
> = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
>
> = PID 417219 RUNNING AT ssl_hn
>
> = EXIT CODE: 139
>
> = CLEANING UP REMAINING PROCESSES
>
> = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
>
>
> ===================================================================================
>
>
> ===================================================================================
>
> = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
>
> = PID 417219 RUNNING AT ssl_hn
>
> = EXIT CODE: 11
>
> = CLEANING UP REMAINING PROCESSES
>
> = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
>
>
> ===================================================================================
>
> Intel(R) MPI Library troubleshooting guide:
>
> https://software.intel.com/node/561764
> ===================================================================================
>
>
>
> For assimilation and dissemination of knowledge, visit cakes.cdac.in<http://cakes.cdac.in>
>
> [image: 150th Anniversary Mahatma Gandhi]
>
> ------------------------------------------------------------------------------------------------------------
>
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> _______________________________________________
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> users mailing list users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>
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--
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: 2
Date: Tue, 21 Jan 2020 17:19:32 -0300
From: michel at if.usp.br<mailto:michel at if.usp.br>
To: users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>
Subject: [QE-users] mod value in polarization calculation with Berry
phase
Message-ID:
<20200121171932.Horde.c8i76EnTLV90m3I15Hqg7Bi at correio2.if.usp.br<mailto:20200121171932.Horde.c8i76EnTLV90m3I15Hqg7Bi at correio2.if.usp.br>>
Content-Type: text/plain; charset=utf-8; format=flowed; DelSp=Yes
Dear users and developers,
I calculated the electric polarization of two structures, Ca3Mn2O7 and
Ca3Ti2O7, and I need some help to make sense of the results,
particularly the polarization quantum.
At the output file for Ca3Ti2O7, where QE summarizes the results, it
is printed a mod 2:
TOTAL PHASE: -0.53697 (mod 2)
In this case, the polarization quantum is twice what it should be
(using the analytical expression). For Ca3Mn2O7, it prints mod 1 and
the polarization is the same as the one calculated analytically.
What is this mod and why this diference? What is the correct
polarization quantum of Ca3Ti2O7: the one printed by QE or this value
divided by 2?
Thanks in advance for your help!
Michel L. Marcondes
Post-doctoral Research Scientist
University of Sao Paulo
------------------------------
Message: 3
Date: Wed, 22 Jan 2020 11:18:50 +0530
From: Poonam Kaushik <poonamkaushik40 at gmail.com<mailto:poonamkaushik40 at gmail.com>>
To: users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>
Subject: [QE-users] NiO band structure and density of states
Message-ID:
<CAESGd6m13h5H67B=MMGSC7jj=jcuqXy7vxXLWDJ2NPBiw2EYjw at mail.gmail.com<mailto:jcuqXy7vxXLWDJ2NPBiw2EYjw at mail.gmail.com>>
Content-Type: text/plain; charset="utf-8"
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
also. I m confused what can i do further?
-------------------------------------------------------------------------------------------------
Poonam Sharma
Research Scholar
Department of Physics
Indian Institute of Technology Bombay
Mumbai - 400076
India.
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------------------------------
Message: 4
Date: Wed, 22 Jan 2020 09:38:10 +0000
From: Timrov Iurii <iurii.timrov at epfl.ch<mailto:iurii.timrov at epfl.ch>>
To: "users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>"
<users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>>
Subject: Re: [QE-users] NiO band structure and density of states
Message-ID: <64b3bec0406746758c41c86650c5c195 at epfl.ch<mailto:64b3bec0406746758c41c86650c5c195 at epfl.ch>>
Content-Type: text/plain; charset="us-ascii"
Dear Poonam Sharma,
> ...i m not sure this band structure is correct or not.
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).
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.
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.
> I m a new user in quantum espresso
There are many tutorials based on Quantum ESPRESSO, it would be very useful to check them: https://www.quantum-espresso.org/news-events/complete-qe-schools-workshops-and-tutorials
HTH
Cheers,
Iurii
--
Dr. Iurii Timrov
Postdoctoral Researcher
STI - IMX - THEOS and NCCR - MARVEL
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
________________________________
From: users <users-bounces at lists.quantum-espresso.org<mailto:users-bounces at lists.quantum-espresso.org>> on behalf of Poonam Kaushik <poonamkaushik40 at gmail.com<mailto:poonamkaushik40 at gmail.com>>
Sent: Wednesday, January 22, 2020 6:48:50 AM
To: users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>
Subject: [QE-users] NiO band structure and density of states
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
also. I m confused what can i do further?
-------------------------------------------------------------------------------------------------
Poonam Sharma
Research Scholar
Department of Physics
Indian Institute of Technology Bombay
Mumbai - 400076
India.
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