[QE-users] users Digest, Vol 150, Issue 21
Poonam Kaushik
poonamkaushik40 at gmail.com
Wed Jan 22 20:24:05 CET 2020
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>
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)
> 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>
> To: barunachalam <barunachalam at cdac.in>, Quantum ESPRESSO users Forum
> <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>
> 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> 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
> >
> > [image: 150th Anniversary Mahatma Gandhi]
> >
> >
> ------------------------------------------------------------------------------------------------------------
> >
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> > _______________________________________________
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> > users mailing list 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
> To: 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>
> 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>
> To: 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>
> 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>
> To: "users at lists.quantum-espresso.org"
> <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] NiO band structure and density of states
> Message-ID: <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> on behalf of
> Poonam Kaushik <poonamkaushik40 at gmail.com>
> Sent: Wednesday, January 22, 2020 6:48:50 AM
> To: 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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> ------------------------------
>
> Subject: Digest Footer
>
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>
> End of users Digest, Vol 150, Issue 21
> **************************************
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