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-requ...@lists.quantum-espresso.org> wrote: > Send users mailing list submissions to > users@lists.quantum-espresso.org > > To subscribe or unsubscribe via the World Wide Web, visit > https://lists.quantum-espresso.org/mailman/listinfo/users > or, via email, send a message with subject or body 'help' to > users-requ...@lists.quantum-espresso.org > > You can reach the person managing the list at > users-ow...@lists.quantum-espresso.org > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of users digest..." > > > 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.cococci...@unipv.it> > To: Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org> > Subject: Re: [QE-users] Am with DFT+U+SOC > Message-ID: > < > caknx695h22xep7sd_ukhso6mipw060xrb4kstr3twlm6so3...@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.sa...@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.sa...@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@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.cococci...@unipv.it <lucio.andre...@unipv.it> > > > > _______________________________________________ > > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > > users mailing list users@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@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.cococci...@unipv.it <lucio.andre...@unipv.it> > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20210313/b0e08a91/attachment-0001.html > > > > ------------------------------ > > Message: 2 > Date: Sat, 13 Mar 2021 18:34:09 +0530 > From: Pausali Nandi <pausalina...@gmail.com> > To: users@lists.quantum-espresso.org > Subject: [QE-users] SCF convergence not achieved after 100 steps > Message-ID: > < > cagz6fjpcnkwc5fxhq8qdujg8aewnzx2mfppqizqcqqa5hz6...@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 > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20210313/18fc5e16/attachment-0001.html > > > -------------- next part -------------- > A non-text attachment was scrubbed... > Name: WSeNb_vc_relax.in > Type: application/octet-stream > Size: 9568 bytes > Desc: not available > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20210313/18fc5e16/attachment-0001.obj > > > > ------------------------------ > > Message: 3 > Date: Sat, 13 Mar 2021 17:59:55 +0100 > From: Tobias Kl?ffel <tobias.kloef...@fau.de> > To: <users@lists.quantum-espresso.org> > Subject: Re: [QE-users] Installing QE 670 on AMD EPYC > Message-ID: <01f9d730-5dd7-39b3-bd07-39e508c55...@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 <xw111lu...@gmail.com > >> <mailto:xw111lu...@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 > >> <ckch...@g.clemson.edu <mailto:ckch...@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 <pdelu...@sissa.it > >>> <mailto:pdelu...@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:ckch...@g.clemson.edu> > >>> *Sent:*Thursday, March 11, 2021 3:45 PM > >>> *To:*Quantum ESPRESSO users Forum > >>> <mailto:users@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.gianno...@gmail.com <mailto:p.gianno...@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 listus...@lists.quantum-espresso.org > >>> <mailto:users@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@lists.quantum-espresso.org > >> <mailto:users@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@lists.quantum-espresso.org > >> <mailto:users@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@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.kloef...@fau.de > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20210313/092ede9a/attachment-0001.html > > > > ------------------------------ > > Message: 4 > Date: Sat, 13 Mar 2021 22:43:36 +0530 > From: Pausali Nandi <pausalina...@gmail.com> > To: users@lists.quantum-espresso.org > Subject: Re: [QE-users] SCF convergence not achieved after 100 steps > Message-ID: > <CAGZ6fJpC4u+i_0eqQkEtrL3zL++Q+hLn-KETgb=sub= > pnyu...@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 <pausalina...@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 > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20210313/2ef0a660/attachment-0001.html > > > > ------------------------------ > > Message: 5 > Date: Sun, 14 Mar 2021 10:03:30 +0530 > From: Soumyadeep <soumyad...@rrcat.gov.in> > To: Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org> > Subject: Re: [QE-users] SCF convergence not achieved after 100 steps > Message-ID: <873e74974c5834e85f57385f55be7...@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: soumyadeepghos...@gmail.com, soumyad...@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 <pausalina...@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@lists.quantum-espresso.org > > https://lists.quantum-espresso.org/mailman/listinfo/users > > > > ------------------------------ > > Message: 6 > Date: Sun, 14 Mar 2021 10:15:28 +0530 > From: Pausali Nandi <pausalina...@gmail.com> > To: Soumyadeep <soumyad...@rrcat.gov.in> > Cc: Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org> > Subject: Re: [QE-users] SCF convergence not achieved after 100 steps > Message-ID: > <CAGZ6fJrrRDi5Hje6uZozfAMEF1vW= > nhewc_ctt1w9mrtqqn...@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 <soumyad...@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: soumyadeepghos...@gmail.com, soumyad...@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 <pausalina...@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@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 > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20210314/00c17389/attachment-0001.html > > > > ------------------------------ > > Subject: Digest Footer > > _______________________________________________ > users mailing list > users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users > > ------------------------------ > > End of users Digest, Vol 164, Issue 13 > ************************************** >
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