[QE-users] users Digest, Vol 164, Issue 13
YUHIT GUPTA
yuhitgupta349 at gmail.com
Mon Mar 15 15:36:16 CET 2021
Dear experts
I am calculating the phonon dispersion curves from the couple of months, i
always got negative acoustical phonon frequency even though the compound is
thermodynamically stable. What can be the reason for this negative phonon
frequencies.
On Sun 14 Mar, 2021, 4:30 PM , <users-request at lists.quantum-espresso.org>
wrote:
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> Today's Topics:
>
> 1. Re: Am with DFT+U+SOC (Matteo Cococcioni)
> 2. SCF convergence not achieved after 100 steps (Pausali Nandi)
> 3. Re: Installing QE 670 on AMD EPYC (Tobias Kl?ffel)
> 4. Re: SCF convergence not achieved after 100 steps (Pausali Nandi)
> 5. Re: SCF convergence not achieved after 100 steps (Soumyadeep)
> 6. Re: SCF convergence not achieved after 100 steps (Pausali Nandi)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Sat, 13 Mar 2021 13:44:58 +0100
> From: Matteo Cococcioni <matteo.cococcioni at unipv.it>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] Am with DFT+U+SOC
> Message-ID:
> <
> CAKNx695h22XeP7sD_ukHSo6MiPw060XRB4KsTR3TwLM6so3pPA at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Malte,
>
> unfortunately I don't know how to answer to your question. I don't know
> this specific implementation very well.
> My best guess is that the first 7 entries are for the spin-up component of
> the wfc and the other 7 for spin-down, with non trivial off diagonal terms
> (your L+1/2, L-1/2 scheme). Maybe you can reconstruct what has been done by
> comparing a spin-collinear calculation (nspin = 2) with a non collinear one
> with all the spin along z. They should give the same result (put J = 0 of
> course).
> Perhaps people who contributed the implementation of the DFT+U with
> non-collinear spin can tell you more about this.
>
> Best regards,
>
> Matteo
>
> Il giorno sab 13 mar 2021 alle ore 09:53 Malte Sachs <
> malte.sachs at chemie.uni-marburg.de> ha scritto:
>
> > Dear Matteo,
> >
> > thank you for your reply. I should reformulate my issue. I am not sure
> how
> > to interpret the 14x14 occupation matrix that results from SOC. In scalar
> > relativistic calculations the two 7x7 matrices refer to the 7 spatial
> > orbitals of spin up and down. How it is done with SOC? Do the entries now
> > refer to the L+1/2 and L-1/2 levels? In this case, I would interpret the
> > occupation matrix as having 7 entries with L+1/2 and 7 entries with
> L-1/2.
> > However, in case of j-j splitting the f-orbitals split into 6 j_5/2 and 8
> > j_7/2 states.
> > This is the point, where I am confused. In one case I have 7 L+1/2 and 7
> > L-1/2 states and in the other case 6 and 8, so that I do not know how to
> > set up a starting occupation where all j_5/2 levels are occupied. Where
> is
> > my mistake in thinking?
> >
> > Best regards,
> > Malte
> >
> > Am 12.03.21 um 22:07 schrieb Matteo Cococcioni:
> >
> > Dear Malte,
> >
> > I'm not sure what you mean by "struggling to set initial conditions".
> > I'm not even sure that starting_ns_eigenvalue works in the non_colin
> case.
> > However keep in mind that the occupation matrix 14x14 now (the two spin
> > are treated together).
> > You need to check the eigenvalues of the occupation matrix after the
> first
> > iteration
> > to see how the eigenstates are ordered and whether (and how) you need to
> > adjust it
> > using starting_ns_eigenvalue.
> >
> > HTH
> >
> > Best,
> >
> > Matteo
> >
> >
> > Il giorno ven 12 mar 2021 alle ore 20:05 Malte Sachs <
> > malte.sachs at chemie.uni-marburg.de> ha scritto:
> >
> >> Dear DFT+U experts,
> >>
> >> I want to study metallic Am with DFT+U+SOC. It should be non-magnetic
> >> with the 5f_j5/2 level fully occupied. However, I am struggling to set
> >> this as initial configuration using the starting_ns_eigenvalue option in
> >> QE. Is this possible at all with this option or do I misunderstand
> >> something?
> >>
> >> Best regards,
> >>
> >> Malte
> >>
> >> --
> >> Malte Sachs
> >> Anorganische Chemie, Fluorchemie
> >> Philipps-Universit?t Marburg
> >> Hans-Meerwein-Stra?e 4
> >> 35032 Marburg (Paketpost: 35043 Marburg)
> >> Tel.: +49 (0)6421 28 - 25 68 0
> >> http://www.uni-marburg.de/fb15/ag-kraus/
> >>
> >>
> >> _______________________________________________
> >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> >> users mailing list users at lists.quantum-espresso.org
> >> https://lists.quantum-espresso.org/mailman/listinfo/users
> >
> >
> >
> > --
> > Matteo Cococcioni
> > Department of Physics
> > University of Pavia
> > Via Bassi 6, I-27100 Pavia, Italy
> > tel +39-0382-987485
> > e-mail matteo.cococcioni at unipv.it <lucio.andreani at unipv.it>
> >
> > _______________________________________________
> > Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> > users mailing list users at lists.quantum-espresso.orghttps://
> lists.quantum-espresso.org/mailman/listinfo/users
> >
> >
> > --
> > Malte Sachs
> > Anorganische Chemie, Fluorchemie
> > Philipps-Universit?t Marburg
> > Hans-Meerwein-Stra?e 4
> > 35032 Marburg (Paketpost: 35043 Marburg)
> > Tel.: +49 (0)6421 28 - 25 68 0http://www.uni-marburg.de/fb15/ag-kraus/
> >
> > _______________________________________________
> > Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> > users mailing list users at lists.quantum-espresso.org
> > https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
>
> --
> Matteo Cococcioni
> Department of Physics
> University of Pavia
> Via Bassi 6, I-27100 Pavia, Italy
> tel +39-0382-987485
> e-mail matteo.cococcioni at unipv.it <lucio.andreani at unipv.it>
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> ------------------------------
>
> Message: 2
> Date: Sat, 13 Mar 2021 18:34:09 +0530
> From: Pausali Nandi <pausalinandi at gmail.com>
> To: users at lists.quantum-espresso.org
> Subject: [QE-users] SCF convergence not achieved after 100 steps
> Message-ID:
> <
> CAGZ6fJpCnKwc5FxhQ8QDuJg8aewNZx2MFPpQiZqCqQA5HZ6syw at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Users,
> I am trying to relax the ions and cell parameters of WSe0.94Nb0.06 sample,
> but I am unable to get SCF convergence for the system. Kindly help me with
> this. I am attaching the input file along with this email.
>
> Thanks and Regards,
>
> --
> Pausali Nandi
> M.Tech Functional Materials and Devices
> Department of Physics
> Indian Institute of Technology, Kharagpur
> Kharagpur, West Bengal
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> ------------------------------
>
> Message: 3
> Date: Sat, 13 Mar 2021 17:59:55 +0100
> From: Tobias Kl?ffel <tobias.kloeffel at fau.de>
> To: <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] Installing QE 670 on AMD EPYC
> Message-ID: <01f9d730-5dd7-39b3-bd07-39e508c55316 at fau.de>
> Content-Type: text/plain; charset="utf-8"; Format="flowed"
>
> Hi Chandan,
>
> if AMD does not set any magical compiler settings during compilation you
> should get the same performance. Personally, I just use the precompiled
> binaries.
>
> Best,
> Tobias
>
> On 3/12/21 6:24 AM, Chandan Kumar Choudhury wrote:
> > Thank you @Ye, @Pietro, @Tobias, @Paolo
> >
> > QE successfully installed. Yay!!!
> >
> > @Tobias,
> > I have installed AMD libraries from source (amd-fftw, bliss and
> libFLAME).
> > Will using precompiled fftw + blis, from AMD, called AOCL in QE
> > perform better when compared to libraries installed from scratch?
> >
> > Thank you!
> >
> >
> > Chandan
> > --
> > Chandan Kumar Choudhury,?PhD
> > Senior Scientist?(Computational Science)
> > Prescience.in
> >
> >> On Mar 11, 2021, at 11:42 PM, Ye Luo <xw111luoye at gmail.com
> >> <mailto:xw111luoye at gmail.com>> wrote:
> >>
> >> since you turned on OpenMP. Add libfftw3_omp.a
> >> Ye
> >> ===================
> >> Ye Luo, Ph.D.
> >> Computational Science Division & Leadership Computing Facility
> >> Argonne National Laboratory
> >>
> >>
> >> On Thu, Mar 11, 2021 at 11:58 AM Chandan Kumar Choudhury
> >> <ckchoud at g.clemson.edu <mailto:ckchoud at g.clemson.edu>> wrote:
> >>
> >> Hi Pietro,
> >>
> >> This did help. I guess I am getting closer!!
> >> ?I could proceed further, but still got some error.
> >> Can you please suggest a workaround?
> >> I have compiled FFTW, openmpi, and QE with CC=clang,
> >> CPP=clang-cpp CXX=clang++ and F90=flang.
> >>
> >>
> >>
> >> ? ?pwscf.o? libpw.a ../../Modules/libqemod.a
> >> ../../KS_Solvers/libks_solvers.a ../../upflib/libupf.a
> >> ../../FFTXlib/libqefft.a ../../LAXlib/libqela.a
> >> ../../UtilXlib/libutil.a ../../dft-d3/libdftd3qe.a
> >> /home/chandan_prescience_in/softwares/q-e-qe-6.7.0//clib/clib.a
> >>
> /home/chandan_prescience_in/softwares/q-e-qe-6.7.0//LIBBEEF/libbeef.a
> >> /home/chandan_prescience_in/apps/scalapack/libscalapack.a
> >> /home/chandan_prescience_in/apps/libFLAME/lib/libflame.a
> >> -L/home/chandan_prescience_in/softwares/q-e-qe-6.7.0//FoX/lib?
> >> -lFoX_dom -lFoX_sax -lFoX_wxml -lFoX_common -lFoX_utils
> >> -lFoX_fsys
> >> /home/chandan_prescience_in/apps/amd-fftw/double/lib/libfftw3.a
> >> /home/chandan_prescience_in/apps/blis/lib/libblis.a
> >> -L/home/chandan_prescience_in/apps/openmpi/410/lib
> >> ld.lld: error: undefined symbol: dfftw_cleanup_threads_
> >> >>> referenced by fft_scalar.FFTW3.f90:148
> >> >>> fft_scalar.FFTW3.o:(fft_scalar_fftw3_cft_1z_) in
> archive
> >> ../../FFTXlib/libqefft.a
> >> >>> referenced by fft_scalar.FFTW3.f90:301
> >> >>> fft_scalar.FFTW3.o:(fft_scalar_fftw3_cft_2xy_) in
> archive
> >> ../../FFTXlib/libqefft.a
> >> >>> referenced by fft_scalar.FFTW3.f90:447
> >> >>> fft_scalar.FFTW3.o:(fft_scalar_fftw3_cfft3d_) in
> archive
> >> ../../FFTXlib/libqefft.a
> >> >>> referenced 1 more times
> >>
> >> ld.lld: error: undefined symbol: fftw_init_threads
> >> >>> referenced by fft_scalar.FFTW3.f90:149
> >> >>> fft_scalar.FFTW3.o:(fft_scalar_fftw3_cft_1z_) in
> archive
> >> ../../FFTXlib/libqefft.a
> >> >>> referenced by fft_scalar.FFTW3.f90:302
> >> >>> fft_scalar.FFTW3.o:(fft_scalar_fftw3_cft_2xy_) in
> archive
> >> ../../FFTXlib/libqefft.a
> >> >>> referenced by fft_scalar.FFTW3.f90:448
> >> >>> fft_scalar.FFTW3.o:(fft_scalar_fftw3_cfft3d_) in
> archive
> >> ../../FFTXlib/libqefft.a
> >> >>> referenced 1 more times
> >>
> >> ld.lld: error: undefined symbol: dfftw_plan_with_nthreads_
> >> >>> referenced by fft_scalar.FFTW3.f90:150
> >> >>> fft_scalar.FFTW3.o:(fft_scalar_fftw3_cft_1z_) in
> archive
> >> ../../FFTXlib/libqefft.a
> >> >>> referenced by fft_scalar.FFTW3.f90:303
> >> >>> fft_scalar.FFTW3.o:(fft_scalar_fftw3_cft_2xy_) in
> archive
> >> ../../FFTXlib/libqefft.a
> >> >>> referenced by fft_scalar.FFTW3.f90:449
> >> >>> fft_scalar.FFTW3.o:(fft_scalar_fftw3_cfft3d_) in
> archive
> >> ../../FFTXlib/libqefft.a
> >> >>> referenced 1 more times
> >> clang-11: error: linker command failed with exit code 1 (use -v
> >> to see invocation)
> >> make[2]: *** [Makefile:262: pw.x] Error 1
> >> make[2]: Leaving directory
> >> '/home/chandan_prescience_in/softwares/q-e-qe-6.7.0/PW/src'
> >> make[1]: *** [Makefile:9: pw] Error 1
> >> make[1]: Leaving directory
> >> '/home/chandan_prescience_in/softwares/q-e-qe-6.7.0/PW'
> >> make: *** [Makefile:66: pw] Error 1
> >>
> >>
> >> Thank you!
> >>
> >> Chandan
> >> --
> >> Chandan Kumar Choudhury,?PhD
> >> Senior Scientist?(Computational Science)
> >> Prescience.in
> >>
> >>> On Mar 11, 2021, at 8:52 PM, Pietro Delugas <pdelugas at sissa.it
> >>> <mailto:pdelugas at sissa.it>> wrote:
> >>>
> >>> Dear Chandan
> >>> Fox is probably compiling using a different compiler.
> >>> Check the make.inc file and see if F90 is set to the same
> >>> compiler used by mpif90
> >>> The command
> >>> mpif90? --show
> >>> will tell you ?which compiler is used by mpif90
> >>> set F90 to the same compiler do make clean and then make pw again.
> >>> Removing mod files in never effective because tha make command
> >>> does not check them It check .o files only.
> >>> Do make clean.
> >>> Pietro
> >>> Sent fromMail
> >>> <https://go.microsoft.com/fwlink/?LinkId=550986>for Windows 10
> >>> *From:*Chandan Kumar Choudhury <mailto:ckchoud at g.clemson.edu>
> >>> *Sent:*Thursday, March 11, 2021 3:45 PM
> >>> *To:*Quantum ESPRESSO users Forum
> >>> <mailto:users at lists.quantum-espresso.org>
> >>> *Subject:*Re: [QE-users] Installing QE 670 on AMD EPYC
> >>> Thank you Paolo!
> >>>
> >>>
> >>> I did the following steps:
> >>> make pw
> >>> rm??FoX/finclude/m_common_io.mod
> >>> make clean
> >>> make pw
> >>>
> >>>
> >>> make clean removes the FoX directory and it recreates when we do
> >>> 'make pw?
> >>> So, I still the same error
> >>> mpif90 -O3 -g -fopenmp -cpp -fopenmp -D__FFTW3 -D__MPI
> >>> -D__SCALAPACK -I/home/chandan_prescience_in/apps/blis/include
> >>> -I/home/chandan_prescience_in/apps/libFLAME/include
> >>> -I/home/chandan_prescience_in/apps/amd-fftw/double/include
> >>> -I/home/chandan_prescience_in/softwares/q-e-qe-6.7.0/FoX/finclude
> >>> -I/home/chandan_prescience_in/softwares/q-e-qe-6.7.0/include
> >>> -I/home/chandan_prescience_in/softwares/q-e-qe-6.7.0//upflib
> >>> -I/home/chandan_prescience_in/softwares/q-e-qe-6.7.0//Modules
> >>> -I/home/chandan_prescience_in/softwares/q-e-qe-6.7.0//FFTXlib
> >>> -I/home/chandan_prescience_in/softwares/q-e-qe-6.7.0//LAXlib
> >>> -I/home/chandan_prescience_in/softwares/q-e-qe-6.7.0//UtilXlib
> >>> -I/home/chandan_prescience_in/softwares/q-e-qe-6.7.0//FoX/finclude
> >>> -I../ELPA/src -c fox_init_module.f90
> >>> F90-F-0004-Corrupt or Old Module file
> >>>
> /home/chandan_prescience_in/softwares/q-e-qe-6.7.0/FoX/finclude/m_common_io.mod
> >>> (fox_init_module.f90: 4)
> >>> F90/x86-64 Linux Flang - 1.5 2017-05-01: compilation aborted
> >>> make[1]: *** [../make.inc:16: fox_init_module.o] Error 1
> >>> make[1]: Leaving directory
> >>> '/home/chandan_prescience_in/softwares/q-e-qe-6.7.0/Modules'
> >>> make: *** [Makefile:179: mods] Error 1
> >>>
> >>>
> >>> --
> >>> Chandan Kumar Choudhury,?PhD
> >>> Senior Scientist?(Computational Science)
> >>> Prescience.in
> >>>
> >>> On Mar 11, 2021, at 7:40 PM, Paolo Giannozzi
> >>> <p.giannozzi at gmail.com <mailto:p.giannozzi at gmail.com>> wrote:
> >>> rm FoX/include/delete m_commom_io.mod
> >>> Not enough? "make clean", then "make [what-you-need]"
> >>>
> >>> _______________________________________________
> >>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu
> >>> <http://www.max-centre.eu/>)
> >>> users mailing listusers at lists.quantum-espresso.org
> >>> <mailto:users at lists.quantum-espresso.org>
> >>> https://lists.quantum-espresso.org/mailman/listinfo/users
> >>> <https://lists.quantum-espresso.org/mailman/listinfo/users>
> >>
> >> _______________________________________________
> >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu
> >> <http://www.max-centre.eu/>)
> >> users mailing list users at lists.quantum-espresso.org
> >> <mailto:users at lists.quantum-espresso.org>
> >> https://lists.quantum-espresso.org/mailman/listinfo/users
> >> <https://lists.quantum-espresso.org/mailman/listinfo/users>
> >>
> >> _______________________________________________
> >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu
> >> <http://www.max-centre.eu>)
> >> users mailing list users at lists.quantum-espresso.org
> >> <mailto:users at lists.quantum-espresso.org>
> >> https://lists.quantum-espresso.org/mailman/listinfo/users
> >> <https://lists.quantum-espresso.org/mailman/listinfo/users>
> >
> >
> > _______________________________________________
> > Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> > users mailing list users at lists.quantum-espresso.org
> > https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
> --
> M.Sc. Tobias Kl?ffel
> =======================================================
> HPC (High Performance Computing) group
> Erlangen Regional Computing Center(RRZE)
> Friedrich-Alexander-Universit?t Erlangen-N?rnberg
> Martensstr. 1
> 91058 Erlangen
>
> Room: 1.133
> Phone: +49 (0) 9131 / 85 - 20101
>
> =======================================================
>
> E-mail: tobias.kloeffel at fau.de
>
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> ------------------------------
>
> Message: 4
> Date: Sat, 13 Mar 2021 22:43:36 +0530
> From: Pausali Nandi <pausalinandi at gmail.com>
> To: users at lists.quantum-espresso.org
> Subject: Re: [QE-users] SCF convergence not achieved after 100 steps
> Message-ID:
> <CAGZ6fJpC4u+i_0eqQkEtrL3zL++Q+hLn-KETgb=sub=
> pnYU7Rw at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Requesting Users to kindly help me out with this
>
> On Sat, Mar 13, 2021 at 6:34 PM Pausali Nandi <pausalinandi at gmail.com>
> wrote:
>
> > Dear Users,
> > I am trying to relax the ions and cell parameters of WSe0.94Nb0.06
> sample,
> > but I am unable to get SCF convergence for the system. Kindly help me
> with
> > this. I am attaching the input file along with this email.
> >
> > Thanks and Regards,
> >
> > --
> > Pausali Nandi
> > M.Tech Functional Materials and Devices
> > Department of Physics
> > Indian Institute of Technology, Kharagpur
> > Kharagpur, West Bengal
> >
>
>
> --
> Pausali Nandi
> M.Tech Functional Materials and Devices
> Department of Physics
> Indian Institute of Technology, Kharagpur
> Kharagpur, West Bengal
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> ------------------------------
>
> Message: 5
> Date: Sun, 14 Mar 2021 10:03:30 +0530
> From: Soumyadeep <soumyadeep at rrcat.gov.in>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] SCF convergence not achieved after 100 steps
> Message-ID: <873e74974c5834e85f57385f55be7529 at rrcat.gov.in>
> Content-Type: text/plain; charset=US-ASCII; format=flowed
>
> Dear Pausali,
> Since you are performing a relax calculation, then do either of
> these,
> (a) increase "electron_maxstep" flag (in &ELECTRONS) to 1000 from the
> default value (100)
> (b) you can restart from the end coordinates of the 100th SCF iteration
>
> with best regards
> Soumyadeep
> -------------------------------------------------------------------
> Soumyadeep Ghosh,
> Senior Research Fellow,
> Homi Bhabha National Institute (HBNI),
> Raja Ramanna Centre for Advanced Technology, Indore, India-452013
> Mob: (+91)9424664553
> User Lab: 0731244-2580
> Email: soumyadeepghosh35 at gmail.com, soumyadeep at rrcat.gov.in
> -------------------------------------------------------------------
>
> On 13-03-2021 22:43, Pausali Nandi wrote:
> > Requesting Users to kindly help me out with this
> >
> > On Sat, Mar 13, 2021 at 6:34 PM Pausali Nandi <pausalinandi at gmail.com>
> > wrote:
> >
> >> Dear Users,
> >> I am trying to relax the ions and cell parameters of WSe0.94Nb0.06
> >> sample, but I am unable to get SCF convergence for the system.
> >> Kindly help me with this. I am attaching the input file along with
> >> this email.
> >>
> >> Thanks and Regards,
> >>
> >> --
> >>
> >> Pausali Nandi
> >> M.Tech Functional Materials and Devices
> >> Department of Physics
> >> Indian Institute of Technology, Kharagpur
> >> Kharagpur, West Bengal
> >
> > --
> >
> > Pausali Nandi
> > M.Tech Functional Materials and Devices
> > Department of Physics
> > Indian Institute of Technology, Kharagpur
> > Kharagpur, West Bengal
> > _______________________________________________
> > Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> > users mailing list users at lists.quantum-espresso.org
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> ------------------------------
>
> Message: 6
> Date: Sun, 14 Mar 2021 10:15:28 +0530
> From: Pausali Nandi <pausalinandi at gmail.com>
> To: Soumyadeep <soumyadeep at rrcat.gov.in>
> Cc: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] SCF convergence not achieved after 100 steps
> Message-ID:
> <CAGZ6fJrrRDi5Hje6uZozfAMEF1vW=
> nHEWC_CTT1w9MrTqqnzNQ at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Soumyadeep,
> Thank you for your kind response. I will try to run the calculations with
> the changes as suggested by you.
>
> On Sun, Mar 14, 2021 at 10:01 AM Soumyadeep <soumyadeep at rrcat.gov.in>
> wrote:
>
> > Dear Pausali,
> > Since you are performing a relax calculation, then do either of
> > these,
> > (a) increase "electron_maxstep" flag (in &ELECTRONS) to 1000 from the
> > default value (100)
> > (b) you can restart from the end coordinates of the 100th SCF iteration
> >
> > with best regards
> > Soumyadeep
> > -------------------------------------------------------------------
> > Soumyadeep Ghosh,
> > Senior Research Fellow,
> > Homi Bhabha National Institute (HBNI),
> > Raja Ramanna Centre for Advanced Technology, Indore, India-452013
> > Mob: (+91)9424664553
> > User Lab: 0731244-2580
> > Email: soumyadeepghosh35 at gmail.com, soumyadeep at rrcat.gov.in
> > -------------------------------------------------------------------
> >
> > On 13-03-2021 22:43, Pausali Nandi wrote:
> > > Requesting Users to kindly help me out with this
> > >
> > > On Sat, Mar 13, 2021 at 6:34 PM Pausali Nandi <pausalinandi at gmail.com>
> > > wrote:
> > >
> > >> Dear Users,
> > >> I am trying to relax the ions and cell parameters of WSe0.94Nb0.06
> > >> sample, but I am unable to get SCF convergence for the system.
> > >> Kindly help me with this. I am attaching the input file along with
> > >> this email.
> > >>
> > >> Thanks and Regards,
> > >>
> > >> --
> > >>
> > >> Pausali Nandi
> > >> M.Tech Functional Materials and Devices
> > >> Department of Physics
> > >> Indian Institute of Technology, Kharagpur
> > >> Kharagpur, West Bengal
> > >
> > > --
> > >
> > > Pausali Nandi
> > > M.Tech Functional Materials and Devices
> > > Department of Physics
> > > Indian Institute of Technology, Kharagpur
> > > Kharagpur, West Bengal
> > > _______________________________________________
> > > Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> > > users mailing list users at lists.quantum-espresso.org
> > > https://lists.quantum-espresso.org/mailman/listinfo/users
> >
> >
>
> --
> Pausali Nandi
> M.Tech Functional Materials and Devices
> Department of Physics
> Indian Institute of Technology, Kharagpur
> Kharagpur, West Bengal
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