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