How to interface quantum espresso and wannier90?
> Send users mailing list submissions to > [email protected] > > 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 > [email protected] > > You can reach the person managing the list at > [email protected] > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of users digest..." > > > Today's Topics: > > 1. Re: users Digest, Vol 148, Issue 3 (Hussain Ali) > 2. Re: DFT + U not working on Sn 4d (Matteo Cococcioni) > 3. ERROR(FoX), Cannot open file (Ben Comer) > 4. Re: ERROR(FoX), Cannot open file (Pietro Davide Delugas) > 5. Re: users Digest, Vol 148, Issue 3 (Pietro Davide Delugas) > 6. Re: ERROR(FoX), Cannot open file (Ben Comer) > 7. Re: ERROR(FoX), Cannot open file (Paolo Giannozzi) > 8. Re: Fw: Problem with SOC (David Kostov) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Mon, 4 Nov 2019 17:53:55 +0500 > From: Hussain Ali <[email protected]> > To: [email protected] > Subject: Re: [QE-users] users Digest, Vol 148, Issue 3 > Message-ID: > <CALLjSMkauLwV8d2HdHka893hAUSuM8yf0QEh7jjkWr9C8k=g...@mail.gmail.com> > Content-Type: text/plain; charset="utf-8" > > subject: problem in cppp.x executable > <https://lists.quantum-espresso.org/pipermail/developers/2011-February/000102.html> > Dear QE Developers, > > I am getting an error while post processing using cppp.x > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > Error in routine cppp (1): > Cannot open file ./tmp//h2o_51.save/data-file.xml > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > > Hussain > MS student > QAU, Islamabad Pakistan. > > On Mon, Nov 4, 2019 at 4:01 PM <[email protected]> > wrote: > >> Send users mailing list submissions to >> [email protected] >> >> 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 >> [email protected] >> >> You can reach the person managing the list at >> [email protected] >> >> When replying, please edit your Subject line so it is more specific >> than "Re: Contents of users digest..." >> >> >> Today's Topics: >> >> 1. relation between Hubbard-U and core charge? (Malte Sachs) >> 2. Re: DFT + U not working on Sn 4d (Ari P Seitsonen) >> 3. Re: Error in interploation of IFCs by matdyn.x (Lorenzo Paulatto) >> 4. Plotting a 3D band plot using Quantum Espresso (Vasilios Passias) >> 5. Re: How to plot phonon band structure with LO-TO splitting >> (Lorenzo Paulatto) >> 6. compiling GPU enabled version of QE: >> q-e-gpu-qe-gpu-6.4.1a1.tar.gz (Mohammad Moaddeli) >> 7. Re: How to plot phonon band structure with LO-TO splitting >> (Dr. K. C. Bhamu) >> 8. Re: How to plot phonon band structure with LO-TO splitting >> (Lorenzo Paulatto) >> 9. Re: How to plot phonon band structure with LO-TO splitting >> (Dr. K. C. Bhamu) >> >> >> ---------------------------------------------------------------------- >> >> Message: 1 >> Date: Sun, 3 Nov 2019 14:59:47 +0100 >> From: Malte Sachs <[email protected]> >> To: Quantum Espresso users Forum <[email protected]> >> Subject: [QE-users] relation between Hubbard-U and core charge? >> Message-ID: >> <[email protected]> >> Content-Type: text/plain; charset="utf-8"; Format="flowed" >> >> Dear DFT+U experts, >> >> I am testing the hp.x code of the QE 6.4.1 version by calculating the >> Hubbard-U of simple binary actinides compounds in a "self-consistent"? >> way. Within the same crystal structure and the same counter ions I find >> a perfect linear dependency of the U on the core charge Z of the >> actinide ions. I am a little bit surprised about this result. However, I >> am not sure if this is surprising at all. I would thankful for any help >> or hints regarding this issue. >> >> Best regards, >> >> Malte Sachs >> >> -- >> 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/ >> >> >> -------------- next part -------------- >> A non-text attachment was scrubbed... >> Name: smime.p7s >> Type: application/pkcs7-signature >> Size: 5418 bytes >> Desc: S/MIME Cryptographic Signature >> URL: < >> http://lists.quantum-espresso.org/pipermail/users/attachments/20191103/60adc5d9/attachment-0001.p7s >> > >> >> ------------------------------ >> >> Message: 2 >> Date: Sun, 3 Nov 2019 15:56:34 +0100 (CET) >> From: Ari P Seitsonen <[email protected]> >> To: Quantum ESPRESSO users Forum <[email protected]> >> Subject: Re: [QE-users] DFT + U not working on Sn 4d >> Message-ID: <[email protected]> >> Content-Type: text/plain; charset="utf-8"; Format="flowed" >> >> >> Dear ?, (please read the instructions about posting to this Forum, >> signing >> and affiliation) >> >> Does your pseudo potential or PAW data set include the d orbital in >> the >> valence of the atomic species? If yes, did you check in the file >> 'Modules/set_hubbard_l.f90' that the l for the element in question is >> set? >> At least in version 6.4 of QE I did not find 'Sn'. If needed, please >> modify the file, recompile and try again. >> >> Well, I am just guessing... >> >> Greetings, >> >> apsi >> >> >> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- >> Ari Paavo Seitsonen / [email protected] / >> http://www.iki.fi/~apsi/ >> Ecole Normale Sup?rieure (ENS), D?partement de Chimie, Paris >> Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935 >> >> >> On Sat, 2 Nov 2019, ?? ??? wrote: >> >> > >> > Hello, >> > >> > As indicated in the literature (for example >> https://www.sciencedirect.com/science/article/pii/S0927025616300672) >> people apply a Hubbard potential around 8 >> > or 9 eV to correct the band gap of pure SnS2 from around 1.3 eV with >> only GGA to around 2 eV after applying U. >> > >> > Knowing that Sn d orbital is closed shell orbital (d10), I applied U >> of >> 9 eV but band gap is not changing unlike what is reported in the >> literature, is it >> > because it is closed shell, if so why it worked for other people ? >> > >> > I'm attaching the result of the calculation with and without U, and >> the >> density of states for both which look the same. >> > >> > Best >> > >> > [mdnform?OpenForm&[email protected]&receiver= >> [email protected]&key=E455F3F7280BDC0A492584A6004F55D7] >> > >> >> ------------------------------ >> >> Message: 3 >> Date: Sun, 3 Nov 2019 16:17:48 +0100 >> From: Lorenzo Paulatto <[email protected]> >> To: [email protected] >> Subject: Re: [QE-users] Error in interploation of IFCs by matdyn.x >> Message-ID: <[email protected]> >> Content-Type: text/plain; charset=gbk; format=flowed >> >> It could be a problem in the conversion script, I only tested it on the >> examples that I used it for. If you send me the data required to >> reproduce your calculation I can have a look >> >> cheers >> >> On 11/1/19 5:36 AM, Hao Gao wrote: >> > Dear all, >> > >> > l am working on calculating anharmonic superconducting Tc. I have >> > obtained anharmonic 2nd-order IFCs in phonopy's format. Then I use >> > import_phonopy_qe.py in d3q to convert phonopy's IFC to QE format and >> > phonon dispersions can be calculated by matdyn.x in QE. For 2x2x2 >> > supercell, the dispersions calculated by phonopy and matdyn.x are >> same. >> > However, for 3x3x3 supercell, there are lager imaginary modes after >> > matdyn.x's interpolation while the phononpy's results are OK. How to >> > solve the issue? >> > >> > I have attached the phonon dispersions. >> > >> > Sincerely, >> > Hao Gao >> > >> > >> > >> > >> > >> > >> > _______________________________________________ >> > Quantum ESPRESSO is supported by MaX >> (www.max-centre.eu/quantum-espresso >> ) >> > users mailing list [email protected] >> > https://lists.quantum-espresso.org/mailman/listinfo/users >> > >> >> -- >> Lorenzo Paulatto - Paris >> >> >> ------------------------------ >> >> Message: 4 >> Date: Sun, 3 Nov 2019 20:52:47 -0600 >> From: Vasilios Passias <[email protected]> >> To: [email protected] >> Subject: [QE-users] Plotting a 3D band plot using Quantum Espresso >> Message-ID: >> <CA+BV=ck=ZVAtDiuoR+JahGr4sRE5XpMXszUQ+8Ecn= >> [email protected]> >> Content-Type: text/plain; charset="utf-8" >> >> Hello everyone. >> >> I want to plot a 3D band structure, by which I mean I want to plot the >> Energy vs (kx,ky), using Quantum Espresso. I have the following band >> calculation and band post-processing input files attached in this >> message. >> >> Everything works fine when I run these two files. As expected I get a >> file >> for each band (302 in total). >> >> After merging all of these files into a single >> file, Na3Bi_100_nlayer3_vac8A.bands.dat, I try to run plotband.x with >> this >> file there's an error: (STOP Error reading file header). I believe that >> this file does not have the right format to be used in plotband.x. >> >> Is there a standard way to obtain a 3D plot band using these input >> files? >> -------------- next part -------------- >> An HTML attachment was scrubbed... >> URL: < >> http://lists.quantum-espresso.org/pipermail/users/attachments/20191103/a376a389/attachment-0001.html >> > >> -------------- next part -------------- >> &CONTROL >> calculation = 'bands', >> restart_mode = 'from_scratch', >> pseudo_dir = '/home/passias2/qe-6.3/pseudo/' >> verbosity = 'high', >> / >> &SYSTEM >> ibrav = 0, >> nat = 24, >> ntyp = 2, >> occupations = 'smearing', >> smearing = 'gaussian', >> degauss = 1.0d-4 >> ecutwfc = 40.0, >> ecutrho = 160.0, >> nbnd = 302, >> noncolin = .true. >> lspinorb = .true. >> / >> &ELECTRONS >> conv_thr = 1.0d-8, >> mixing_beta = 0.1 >> / >> >> ATOMIC_SPECIES >> Bi 208.980 Bi.rel-pbe-dn-kjpaw_psl.1.0.0.UPF >> Na 22.989 Na.rel-pbe-spn-kjpaw_psl.0.2.UPF >> >> CELL_PARAMETERS angstrom >> 5.44800000000000 0.00000000000000 0.00000000000000 >> 0.00000000000000 9.65500000000000 0.00000000000000 >> 0.00000000000000 0.00000000000000 20.58161706618033 >> >> ATOMIC_POSITIONS angstrom >> Na 0.0000000000 2.4137500000 4.0000000000 >> Na 0.0000000000 7.2412500000 4.0000000000 >> Na 2.7240000000 5.6288650000 5.5727021333 >> Na 0.0000000000 0.8013650000 7.1454042665 >> Na 0.0000000000 4.0261350000 7.1454042665 >> Na 2.7240000000 8.8536350000 5.5727021333 >> Bi 2.7240000000 2.4137500000 5.5727021333 >> Bi 0.0000000000 7.2412500000 7.1454042665 >> Na 2.7240000000 2.4137500000 8.7181063998 >> Na 2.7240000000 7.2412500000 8.7181063998 >> Na 0.0000000000 5.6288650000 10.2908085331 >> Na 2.7240000000 0.8013650000 11.8635106664 >> Na 2.7240000000 4.0261350000 11.8635106664 >> Na 0.0000000000 8.8536350000 10.2908085331 >> Bi 0.0000000000 2.4137500000 10.2908085331 >> Bi 2.7240000000 7.2412500000 11.8635106664 >> Na 0.0000000000 2.4137500000 13.4362127996 >> Na 0.0000000000 7.2412500000 13.4362127996 >> Na 2.7240000000 5.6288650000 15.0089149329 >> Na 0.0000000000 0.8013650000 16.5816170662 >> Na 0.0000000000 4.0261350000 16.5816170662 >> Na 2.7240000000 8.8536350000 15.0089149329 >> Bi 2.7240000000 2.4137500000 15.0089149329 >> Bi 0.0000000000 7.2412500000 16.5816170662 >> >> K_POINTS crystal_c >> 4 >> 0.5 0.295368 0.0 10 >> 0.0 0.0 0.0 10 >> 0.66667 0.0 0.0 10 >> 0.0 0.0 0.0 10 >> -------------- next part -------------- >> &BANDS >> prefix = 'pwscf' >> outdir = '.' >> plot_2d = .true. >> filband = 'Na3Bi_100_nlayer3_vac8A.bands.dat' >> / >> >> >> ------------------------------ >> >> Message: 5 >> Date: Mon, 4 Nov 2019 09:15:38 +0100 >> From: Lorenzo Paulatto <[email protected]> >> To: [email protected] >> Subject: Re: [QE-users] How to plot phonon band structure with LO-TO >> splitting >> Message-ID: <[email protected]> >> Content-Type: text/plain; charset=utf-8; format=flowed >> >> > Could someone please guide me how to plot phonon band structure with >> the >> > LO-TO splitting? >> >> LO-TO splitting is automatically included if you do the phonon >> calculation for an insulator (i.e. no smearing in pw.x) >> >> kind regards >> >> -- >> Lorenzo Paulatto - Paris >> >> >> ------------------------------ >> >> Message: 6 >> Date: Mon, 4 Nov 2019 12:00:10 +0330 >> From: Mohammad Moaddeli <[email protected]> >> To: Quantum ESPRESSO users Forum <[email protected]> >> Subject: [QE-users] compiling GPU enabled version of QE: >> q-e-gpu-qe-gpu-6.4.1a1.tar.gz >> Message-ID: >> < >> canfjyhr1ojfblo+c9tq3qpbjfmzmaz0ijvqdu_44pjf9+92...@mail.gmail.com> >> Content-Type: text/plain; charset="utf-8" >> >> Dear all, >> >> Thanks to the discussions with Pietro, I could successfully install QE >> on a >> supermicro x10, xeon E5-2650, NVIDIA GTX 1080 ti system (CentOS 7.7) >> with >> following steps: >> >> 1) download the graphic card driver from NVIDIA website (version 430 for >> me) and install it. >> 2) type "nvidia-smi" and " pgaccelinfo " in terminal to check if the >> driver >> is installed correctly. >> 3) install PGI compiler with all of its components. (for me, the 19.4 >> version is installed) >> 4) install CUDA (PGI has cuda itself, but I downloaded CUDA 10.1 from >> NVIDIA website and installed it separately because it did not respond, >> and >> I do not know the reason). >> 5) download the GPU-enable of QE code (for me, >> q-e-gpu-qe-gpu-6.4.1a1.tar.gz). >> 6) run ./configure ,for me: >> ./install/configure FC=pgf90 --with-cuda=/usr/local/cuda-10.1 >> --with-cuda-runtime=10.1 --with-cuda-cc=60 --enable-openmp >> --with-scalapack=no >> p.s.: set "--with-cuda-cc= " from the output of pgaccelinfo. >> 7) make ... >> >> >> Mohammad Moaddeli >> Shiraz University >> -------------- next part -------------- >> An HTML attachment was scrubbed... >> URL: < >> http://lists.quantum-espresso.org/pipermail/users/attachments/20191104/74ae184b/attachment-0001.html >> > >> >> ------------------------------ >> >> Message: 7 >> Date: Mon, 4 Nov 2019 13:59:11 +0530 >> From: "Dr. K. C. Bhamu" <[email protected]> >> To: Quantum ESPRESSO users Forum <[email protected]> >> Subject: Re: [QE-users] How to plot phonon band structure with LO-TO >> splitting >> Message-ID: >> <CAJYci+Q=RGjmGuQKFK+5-KxE=+ >> [email protected]> >> Content-Type: text/plain; charset="utf-8" >> >> Dear Lorenzo, >> >> My motive is to plot phonon band structure with and without LO-TO >> splitting in a single plot and I would run (may be wrong but giving it >> a >> try) two separate gamma calculation one with epsil=.false. and other >> with >> . >> true. for this. >> >> If you have any previous experience then you can save my computational >> time. >> >> regards >> Bhamu >> >> >> On Mon, Nov 4, 2019 at 1:46 PM Lorenzo Paulatto <[email protected]> >> wrote: >> >> > > Could someone please guide me how to plot phonon band structure with >> the >> > > LO-TO splitting? >> > >> > LO-TO splitting is automatically included if you do the phonon >> > calculation for an insulator (i.e. no smearing in pw.x) >> > >> > kind regards >> > >> > -- >> > Lorenzo Paulatto - Paris >> > _______________________________________________ >> > Quantum ESPRESSO is supported by MaX >> (www.max-centre.eu/quantum-espresso >> ) >> > users mailing list [email protected] >> > https://lists.quantum-espresso.org/mailman/listinfo/users >> > >> -------------- next part -------------- >> An HTML attachment was scrubbed... >> URL: < >> http://lists.quantum-espresso.org/pipermail/users/attachments/20191104/c4b1bd9c/attachment-0001.html >> > >> >> ------------------------------ >> >> Message: 8 >> Date: Mon, 4 Nov 2019 09:44:41 +0100 >> From: Lorenzo Paulatto <[email protected]> >> To: [email protected] >> Subject: Re: [QE-users] How to plot phonon band structure with LO-TO >> splitting >> Message-ID: <[email protected]> >> Content-Type: text/plain; charset=utf-8; format=flowed >> >> you can just edit by hand the dyn1 file and remove the dielectric >> constants and effective charges, then rerun q2r >> >> regards >> >> On 11/4/19 9:29 AM, Dr. K. C. Bhamu wrote: >> > Dear Lorenzo, >> > >> > My motive is to plot phonon band structure with and without LO-TO >> > splitting in a single plot and I would run (may be ?wrong but giving >> it >> > a try)two separate gamma calculation one with epsil=.false. and other >> > with .true.for this. >> > >> > If you have any previous experiencethen you can save my computational >> time. >> > >> > regards >> > Bhamu >> > >> > >> > On Mon, Nov 4, 2019 at 1:46 PM Lorenzo Paulatto <[email protected] >> > <mailto:[email protected]>> wrote: >> > >> > > Could someone please guide me how to plot phonon band structure >> with the >> > > LO-TO splitting? >> > >> > LO-TO splitting is automatically included if you do the phonon >> > calculation for an insulator (i.e. no smearing in pw.x) >> > >> > kind regards >> > >> > -- >> > Lorenzo Paulatto - Paris >> > _______________________________________________ >> > Quantum ESPRESSO is supported by MaX >> > (www.max-centre.eu/quantum-espresso >> > <http://www.max-centre.eu/quantum-espresso>) >> > users mailing list [email protected] >> > <mailto:[email protected]> >> > https://lists.quantum-espresso.org/mailman/listinfo/users >> > >> > >> > _______________________________________________ >> > Quantum ESPRESSO is supported by MaX >> (www.max-centre.eu/quantum-espresso >> ) >> > users mailing list [email protected] >> > https://lists.quantum-espresso.org/mailman/listinfo/users >> > >> >> -- >> Lorenzo Paulatto - Paris >> >> >> ------------------------------ >> >> Message: 9 >> Date: Mon, 4 Nov 2019 14:14:38 +0530 >> From: "Dr. K. C. Bhamu" <[email protected]> >> To: Quantum ESPRESSO users Forum <[email protected]> >> Subject: Re: [QE-users] How to plot phonon band structure with LO-TO >> splitting >> Message-ID: >> < >> cajyci+rzspai2am8osjkkeghbcjfizmktzzegxutx22b-rk...@mail.gmail.com> >> Content-Type: text/plain; charset="utf-8" >> >> Thank you very much Dear Lorenzo. >> I will do it. >> >> Regards >> Bhamu >> >> >> On Mon, Nov 4, 2019 at 2:15 PM Lorenzo Paulatto <[email protected]> >> wrote: >> >> > you can just edit by hand the dyn1 file and remove the dielectric >> > constants and effective charges, then rerun q2r >> > >> > regards >> > >> > On 11/4/19 9:29 AM, Dr. K. C. Bhamu wrote: >> > > Dear Lorenzo, >> > > >> > > My motive is to plot phonon band structure with and without LO-TO >> > > splitting in a single plot and I would run (may be wrong but giving >> it >> > > a try)two separate gamma calculation one with epsil=.false. and >> other >> > > with .true.for this. >> > > >> > > If you have any previous experiencethen you can save my >> computational >> > time. >> > > >> > > regards >> > > Bhamu >> > > >> > > >> > > On Mon, Nov 4, 2019 at 1:46 PM Lorenzo Paulatto <[email protected] >> > > <mailto:[email protected]>> wrote: >> > > >> > > > Could someone please guide me how to plot phonon band >> structure >> > with the >> > > > LO-TO splitting? >> > > >> > > LO-TO splitting is automatically included if you do the phonon >> > > calculation for an insulator (i.e. no smearing in pw.x) >> > > >> > > kind regards >> > > >> > > -- >> > > Lorenzo Paulatto - Paris >> > > _______________________________________________ >> > > Quantum ESPRESSO is supported by MaX >> > > (www.max-centre.eu/quantum-espresso >> > > <http://www.max-centre.eu/quantum-espresso>) >> > > users mailing list [email protected] >> > > <mailto:[email protected]> >> > > https://lists.quantum-espresso.org/mailman/listinfo/users >> > > >> > > >> > > _______________________________________________ >> > > Quantum ESPRESSO is supported by MaX ( >> www.max-centre.eu/quantum-espresso >> > ) >> > > users mailing list [email protected] >> > > https://lists.quantum-espresso.org/mailman/listinfo/users >> > > >> > >> > -- >> > Lorenzo Paulatto - Paris >> > _______________________________________________ >> > Quantum ESPRESSO is supported by MaX >> (www.max-centre.eu/quantum-espresso >> ) >> > users mailing list [email protected] >> > https://lists.quantum-espresso.org/mailman/listinfo/users >> -------------- next part -------------- >> An HTML attachment was scrubbed... >> URL: < >> http://lists.quantum-espresso.org/pipermail/users/attachments/20191104/69625bd9/attachment-0001.html >> > >> >> ------------------------------ >> >> Subject: Digest Footer >> >> _______________________________________________ >> users mailing list >> [email protected] >> https://lists.quantum-espresso.org/mailman/listinfo/users >> >> ------------------------------ >> >> End of users Digest, Vol 148, Issue 3 >> ************************************* >> > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > <http://lists.quantum-espresso.org/pipermail/users/attachments/20191104/e4f6975a/attachment-0001.html> > > ------------------------------ > > Message: 2 > Date: Mon, 4 Nov 2019 14:12:02 +0100 > From: Matteo Cococcioni <[email protected]> > To: Quantum ESPRESSO users Forum <[email protected]> > Subject: Re: [QE-users] DFT + U not working on Sn 4d > Message-ID: > <caknx69655gcy9mq8thfl3hmfr1s4qmmj9xiggg2fqgmrbd1...@mail.gmail.com> > Content-Type: text/plain; charset="utf-8" > > In addition to what Ari wrote, are you sure you are using the same > settings > in the two calculations? Why are PAW-related terms of the energy zero when > using +U? > The Hubbard energy is very little. that is probably related to the fact > that Sn is d10. Are you sure you are doing what other people are doing in > literature? > > Best, > > Matteo > > Il giorno dom 3 nov 2019 alle ore 08:54 ?? ??? <[email protected]> ha > scritto: > >> Hello, >> >> As indicated in the literature (for example >> https://www.sciencedirect.com/science/article/pii/S0927025616300672) >> people apply a Hubbard potential around 8 or 9 eV to correct the band >> gap >> of pure SnS2 from around 1.3 eV with only GGA to around 2 eV after >> applying >> U. >> >> Knowing that Sn d orbital is closed shell orbital (d10), I applied U of >> 9 >> eV but band gap is not changing unlike what is reported in the >> literature, >> is it because it is closed shell, if so why it worked for other people ? >> >> I'm attaching the result of the calculation with and without U, and the >> density of states for both which look the same. >> >> Best >> _______________________________________________ >> Quantum ESPRESSO is supported by MaX >> (www.max-centre.eu/quantum-espresso) >> users mailing list [email protected] >> https://lists.quantum-espresso.org/mailman/listinfo/users > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > <http://lists.quantum-espresso.org/pipermail/users/attachments/20191104/c6676d35/attachment-0001.html> > > ------------------------------ > > Message: 3 > Date: Mon, 4 Nov 2019 15:56:18 +0000 > From: Ben Comer <[email protected]> > To: "[email protected]" > <[email protected]> > Subject: [QE-users] ERROR(FoX), Cannot open file > Message-ID: <[email protected]> > Content-Type: text/plain; charset="utf-8" > > Hello, > > Since I've switched from espresso 5 to espresso 6.4.1 I've gotten the > "ERROR(FoX) Cannot open file" error when running across nodes. I see in > the mailing list that the prescribed fix for this is to recompile with > the "--enable-xml=no" flag in the "./configure" step. However, when I do > this I get a warning saying that the flag was not recognized and I > continue to get the error after compilation. Is there any new fix for > this issue? > > Thanks, > > Ben Comer > Georgia Tech > > > ------------------------------ > > Message: 4 > Date: Mon, 4 Nov 2019 17:08:05 +0100 > From: Pietro Davide Delugas <[email protected]> > To: [email protected] > Subject: Re: [QE-users] ERROR(FoX), Cannot open file > Message-ID: <[email protected]> > Content-Type: text/plain; charset=utf-8; format=flowed > > Dear Ben Comer. > The flag is not valid any more. In fact It was not a fix just a > configure option to select the old file format rather than the new one. > > The old format is no longer supported, that is why the option is not > recognized by the configure anymore. > > Cannot? open file means that the program is not finding some file. Could > you give more details on how you are running the code in order to > understand why the error issues? > > best regards - Pietro > > > > On 11/4/19 4:56 PM, Ben Comer wrote: >> Hello, >> >> Since I've switched from espresso 5 to espresso 6.4.1 I've gotten the >> "ERROR(FoX) Cannot open file" error when running across nodes. I see in >> the mailing list that the prescribed fix for this is to recompile with >> the "--enable-xml=no" flag in the "./configure" step. However, when I do >> this I get a warning saying that the flag was not recognized and I >> continue to get the error after compilation. Is there any new fix for >> this issue? >> >> Thanks, >> >> Ben Comer >> Georgia Tech >> >> _______________________________________________ >> Quantum ESPRESSO is supported by MaX >> (www.max-centre.eu/quantum-espresso) >> users mailing list [email protected] >> https://lists.quantum-espresso.org/mailman/listinfo/users > > > > > ------------------------------ > > Message: 5 > Date: Mon, 4 Nov 2019 17:14:00 +0100 > From: Pietro Davide Delugas <[email protected]> > To: [email protected] > Subject: Re: [QE-users] users Digest, Vol 148, Issue 3 > Message-ID: <[email protected]> > Content-Type: text/plain; charset="utf-8"; Format="flowed" > > Hi > the issue has been fixed in the developement version. > you can? download the the develop version of QE from gitlab > > https://gitlab.com/QEF/q-e > > or github. > > https://github.com/QEF/q-e/tree/develop > > > hope it helps > best regards - Pietro > > On 11/4/19 1:53 PM, Hussain Ali wrote: >> subject: problem in cppp.x executable >> <https://lists.quantum-espresso.org/pipermail/developers/2011-February/000102.html> >> Dear QE Developers, >> >> I am getting an error while post processing using cppp.x >> >> >> ?%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> ? ? ?Error in routine ?cppp (1): >> ? ? ? Cannot open file ./tmp//h2o_51.save/data-file.xml >> >> ?%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> >> >> Hussain >> MS student >> QAU, Islamabad Pakistan. >> >> On Mon, Nov 4, 2019 at 4:01 PM >> <[email protected] >> <mailto:[email protected]>> wrote: >> >> Send users mailing list submissions to >> [email protected] >> <mailto:[email protected]> >> >> 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 >> [email protected] >> <mailto:[email protected]> >> >> You can reach the person managing the list at >> [email protected] >> <mailto:[email protected]> >> >> When replying, please edit your Subject line so it is more specific >> than "Re: Contents of users digest..." >> >> >> Today's Topics: >> >> ? ?1. relation between Hubbard-U and core charge? (Malte Sachs) >> ? ?2. Re: DFT + U not working on Sn 4d (Ari P Seitsonen) >> ? ?3. Re: Error in interploation of IFCs by matdyn.x (Lorenzo >> Paulatto) >> ? ?4. Plotting a 3D band plot using Quantum Espresso (Vasilios >> Passias) >> ? ?5. Re: How to plot phonon band structure with LO-TO splitting >> ? ? ? (Lorenzo Paulatto) >> ? ?6. compiling GPU enabled version of QE: >> ? ? ? q-e-gpu-qe-gpu-6.4.1a1.tar.gz (Mohammad Moaddeli) >> ? ?7. Re: How to plot phonon band structure with LO-TO splitting >> ? ? ? (Dr. K. C. Bhamu) >> ? ?8. Re: How to plot phonon band structure with LO-TO splitting >> ? ? ? (Lorenzo Paulatto) >> ? ?9. Re: How to plot phonon band structure with LO-TO splitting >> ? ? ? (Dr. K. C. Bhamu) >> >> >> ---------------------------------------------------------------------- >> >> Message: 1 >> Date: Sun, 3 Nov 2019 14:59:47 +0100 >> From: Malte Sachs <[email protected] >> <mailto:[email protected]>> >> To: Quantum Espresso users Forum <[email protected] >> <mailto:[email protected]>> >> Subject: [QE-users] relation between Hubbard-U and core charge? >> Message-ID: >> ? ? ? ? >> <[email protected] >> <mailto:[email protected]>> >> Content-Type: text/plain; charset="utf-8"; Format="flowed" >> >> Dear DFT+U experts, >> >> I am testing the hp.x code of the QE 6.4.1 version by calculating >> the >> Hubbard-U of simple binary actinides compounds in a >> "self-consistent"? >> way. Within the same crystal structure and the same counter ions I >> find >> a perfect linear dependency of the U on the core charge Z of the >> actinide ions. I am a little bit surprised about this result. >> However, I >> am not sure if this is surprising at all. I would thankful for any >> help >> or hints regarding this issue. >> >> Best regards, >> >> Malte Sachs >> >> -- >> 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/ >> >> >> -------------- next part -------------- >> A non-text attachment was scrubbed... >> Name: smime.p7s >> Type: application/pkcs7-signature >> Size: 5418 bytes >> Desc: S/MIME Cryptographic Signature >> URL: >> >> <http://lists.quantum-espresso.org/pipermail/users/attachments/20191103/60adc5d9/attachment-0001.p7s> >> >> ------------------------------ >> >> Message: 2 >> Date: Sun, 3 Nov 2019 15:56:34 +0100 (CET) >> From: Ari P Seitsonen <[email protected] >> <mailto:[email protected]>> >> To: Quantum ESPRESSO users Forum <[email protected] >> <mailto:[email protected]>> >> Subject: Re: [QE-users] DFT + U not working on Sn 4d >> Message-ID: >> <[email protected] >> <mailto:[email protected]>> >> Content-Type: text/plain; charset="utf-8"; Format="flowed" >> >> >> Dear ?, (please read the instructions about posting to this Forum, >> signing >> ? ? ? ? ? and affiliation) >> >> ? ?Does your pseudo potential or PAW data set include the d >> orbital in the >> valence of the atomic species? If yes, did you check in the file >> 'Modules/set_hubbard_l.f90' that the l for the element in question >> is set? >> At least in version 6.4 of QE I did not find 'Sn'. If needed, please >> modify the file, recompile and try again. >> >> ? ?Well, I am just guessing... >> >> ? ? ?Greetings, >> >> ? ? ? ? apsi >> >> >> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- >> ? ?Ari Paavo Seitsonen / [email protected] >> <mailto:[email protected]> / http://www.iki.fi/~apsi/ >> ? ? ?Ecole Normale Sup?rieure (ENS), D?partement de Chimie, Paris >> ? ? ?Mobile (F) : +33 789 37 24 25? ? (CH) : +41 79 71 90 935 >> >> >> On Sat, 2 Nov 2019, ?? ??? wrote: >> >> > >> > Hello, >> > >> > As indicated in the literature (for example >> https://www.sciencedirect.com/science/article/pii/S0927025616300672) >> people apply a Hubbard potential around 8 >> > or 9 eV to correct the band gap of pure SnS2 from around 1.3 eV >> with only GGA to around 2 eV after applying U. >> > >> > Knowing that Sn d orbital is closed shell orbital (d10), I >> applied U of 9 eV but band gap is not changing unlike what is >> reported in the literature, is it >> > because it is closed shell, if so why it worked for other people ? >> > >> > I'm attaching the result of the calculation with and without U, >> and the density of states for both which look the same. >> > >> > Best >> > >> > [mdnform?OpenForm&[email protected] >> <mailto:[email protected]>&[email protected] >> >> <mailto:[email protected]>&key=E455F3F7280BDC0A492584A6004F55D7] >> > >> >> ------------------------------ >> >> Message: 3 >> Date: Sun, 3 Nov 2019 16:17:48 +0100 >> From: Lorenzo Paulatto <[email protected] >> <mailto:[email protected]>> >> To: [email protected] >> <mailto:[email protected]> >> Subject: Re: [QE-users] Error in interploation of IFCs by matdyn.x >> Message-ID: <[email protected] >> <mailto:[email protected]>> >> Content-Type: text/plain; charset=gbk; format=flowed >> >> It could be a problem in the conversion script, I only tested it >> on the >> examples that I used it for. If you send me the data required to >> reproduce your calculation I can have a look >> >> cheers >> >> On 11/1/19 5:36 AM, Hao Gao wrote: >> > Dear all, >> > >> > l am working on calculating anharmonic superconducting Tc. I have >> > obtained anharmonic 2nd-order IFCs in phonopy's format. Then I use >> > import_phonopy_qe.py in d3q to convert phonopy's IFC to QE >> format and >> > phonon dispersions can be calculated by matdyn.x in QE. For 2x2x2 >> > supercell, the dispersions calculated by phonopy and matdyn.x >> are same. >> > However, for 3x3x3 supercell, there are lager imaginary modes >> after >> > matdyn.x's interpolation while the phononpy's results are OK. >> How to >> > solve the issue? >> > >> > I have attached the phonon dispersions. >> > >> > Sincerely, >> > Hao Gao >> > >> > >> > >> > >> > >> > >> > _______________________________________________ >> > Quantum ESPRESSO is supported by MaX >> (www.max-centre.eu/quantum-espresso >> <http://www.max-centre.eu/quantum-espresso>) >> > users mailing list [email protected] >> <mailto:[email protected]> >> > https://lists.quantum-espresso.org/mailman/listinfo/users >> > >> >> -- >> Lorenzo Paulatto - Paris >> >> >> ------------------------------ >> >> Message: 4 >> Date: Sun, 3 Nov 2019 20:52:47 -0600 >> From: Vasilios Passias <[email protected] >> <mailto:[email protected]>> >> To: [email protected] >> <mailto:[email protected]> >> Subject: [QE-users] Plotting a 3D band plot using Quantum Espresso >> Message-ID: >> ? ? ? ? >> <CA+BV=ck=ZVAtDiuoR+JahGr4sRE5XpMXszUQ+8Ecn=gvzrb...@mail.gmail.com >> <mailto:[email protected]>> >> Content-Type: text/plain; charset="utf-8" >> >> Hello everyone. >> >> I want to plot a 3D band structure, by which I mean I want to plot >> the >> Energy vs (kx,ky), using Quantum Espresso.? I have the following >> band >> calculation and band post-processing input files attached in this >> message. >> >> Everything works fine when I run these two files.? As expected I >> get a file >> for each band (302 in total). >> >> After merging all of these files into a single >> file, Na3Bi_100_nlayer3_vac8A.bands.dat, I try to run plotband.x >> with this >> file there's an error: (STOP Error reading file header).? I >> believe that >> this file does not have the right format to be used in plotband.x. >> >> Is there a standard way to obtain a 3D plot band using these input >> files? >> -------------- next part -------------- >> An HTML attachment was scrubbed... >> URL: >> >> <http://lists.quantum-espresso.org/pipermail/users/attachments/20191103/a376a389/attachment-0001.html> >> -------------- next part -------------- >> &CONTROL >> ?calculation = 'bands', >> ?restart_mode = 'from_scratch', >> ?pseudo_dir = '/home/passias2/qe-6.3/pseudo/' >> ?verbosity = 'high', >> / >> &SYSTEM >> ?ibrav = 0, >> ?nat = 24, >> ?ntyp = 2, >> ?occupations = 'smearing', >> ?smearing = 'gaussian', >> ?degauss = 1.0d-4 >> ?ecutwfc = 40.0, >> ?ecutrho = 160.0, >> ?nbnd = 302, >> ?noncolin = .true. >> ?lspinorb = .true. >> / >> &ELECTRONS >> ?conv_thr = 1.0d-8, >> ?mixing_beta = 0.1 >> / >> >> ATOMIC_SPECIES >> ?Bi 208.980 Bi.rel-pbe-dn-kjpaw_psl.1.0.0.UPF >> ?Na 22.989 Na.rel-pbe-spn-kjpaw_psl.0.2.UPF >> >> CELL_PARAMETERS angstrom >> 5.44800000000000 0.00000000000000 0.00000000000000 >> 0.00000000000000 9.65500000000000 0.00000000000000 >> 0.00000000000000 0.00000000000000 20.58161706618033 >> >> ATOMIC_POSITIONS angstrom >> Na 0.0000000000 2.4137500000 4.0000000000 >> Na 0.0000000000 7.2412500000 4.0000000000 >> Na 2.7240000000 5.6288650000 5.5727021333 >> Na 0.0000000000 0.8013650000 7.1454042665 >> Na 0.0000000000 4.0261350000 7.1454042665 >> Na 2.7240000000 8.8536350000 5.5727021333 >> Bi 2.7240000000 2.4137500000 5.5727021333 >> Bi 0.0000000000 7.2412500000 7.1454042665 >> Na 2.7240000000 2.4137500000 8.7181063998 >> Na 2.7240000000 7.2412500000 8.7181063998 >> Na 0.0000000000 5.6288650000 10.2908085331 >> Na 2.7240000000 0.8013650000 11.8635106664 >> Na 2.7240000000 4.0261350000 11.8635106664 >> Na 0.0000000000 8.8536350000 10.2908085331 >> Bi 0.0000000000 2.4137500000 10.2908085331 >> Bi 2.7240000000 7.2412500000 11.8635106664 >> Na 0.0000000000 2.4137500000 13.4362127996 >> Na 0.0000000000 7.2412500000 13.4362127996 >> Na 2.7240000000 5.6288650000 15.0089149329 >> Na 0.0000000000 0.8013650000 16.5816170662 >> Na 0.0000000000 4.0261350000 16.5816170662 >> Na 2.7240000000 8.8536350000 15.0089149329 >> Bi 2.7240000000 2.4137500000 15.0089149329 >> Bi 0.0000000000 7.2412500000 16.5816170662 >> >> K_POINTS crystal_c >> ?4 >> ? 0.5 0.295368 0.0 10 >> ? 0.0 0.0 0.0 10 >> ? 0.66667 0.0 0.0 10 >> ? 0.0 0.0 0.0 10 >> -------------- next part -------------- >> &BANDS >> ?prefix = 'pwscf' >> ?outdir = '.' >> ?plot_2d = .true. >> ?filband = 'Na3Bi_100_nlayer3_vac8A.bands.dat' >> / >> >> >> ------------------------------ >> >> Message: 5 >> Date: Mon, 4 Nov 2019 09:15:38 +0100 >> From: Lorenzo Paulatto <[email protected] >> <mailto:[email protected]>> >> To: [email protected] >> <mailto:[email protected]> >> Subject: Re: [QE-users] How to plot phonon band structure with LO-TO >> ? ? ? ? splitting >> Message-ID: <[email protected] >> <mailto:[email protected]>> >> Content-Type: text/plain; charset=utf-8; format=flowed >> >> > Could someone please guide me how to plot phonon band structure >> with the >> > LO-TO splitting? >> >> LO-TO splitting is automatically included if you do the phonon >> calculation for an insulator (i.e. no smearing in pw.x) >> >> kind regards >> >> -- >> Lorenzo Paulatto - Paris >> >> >> ------------------------------ >> >> Message: 6 >> Date: Mon, 4 Nov 2019 12:00:10 +0330 >> From: Mohammad Moaddeli <[email protected] >> <mailto:[email protected]>> >> To: Quantum ESPRESSO users Forum <[email protected] >> <mailto:[email protected]>> >> Subject: [QE-users] compiling GPU enabled version of QE: >> ? ? ? ? q-e-gpu-qe-gpu-6.4.1a1.tar.gz >> Message-ID: >> ? ? ? ? >> <canfjyhr1ojfblo+c9tq3qpbjfmzmaz0ijvqdu_44pjf9+92...@mail.gmail.com >> >> <mailto:canfjyhr1ojfblo%2bc9tq3qpbjfmzmaz0ijvqdu_44pjf9%[email protected]>> >> Content-Type: text/plain; charset="utf-8" >> >> Dear all, >> >> Thanks to the discussions with Pietro, I could successfully >> install QE on a >> supermicro x10, xeon E5-2650, NVIDIA GTX 1080 ti system (CentOS >> 7.7) with >> following steps: >> >> 1) download the graphic card driver from NVIDIA website (version >> 430 for >> me) and install it. >> 2) type "nvidia-smi" and " pgaccelinfo " in terminal to check if >> the driver >> is installed correctly. >> 3) install PGI compiler with all of its components. (for me, the >> 19.4 >> version is installed) >> 4) install CUDA (PGI has cuda itself, but I downloaded CUDA 10.1 >> from >> NVIDIA website and installed it separately because it did not >> respond, and >> I do not know the reason). >> 5) download the GPU-enable of QE code (for me, >> q-e-gpu-qe-gpu-6.4.1a1.tar.gz). >> 6) run ./configure ,for me: >> ./install/configure FC=pgf90 --with-cuda=/usr/local/cuda-10.1 >> --with-cuda-runtime=10.1 --with-cuda-cc=60 --enable-openmp >> --with-scalapack=no >> p.s.: set? "--with-cuda-cc= " from the output of pgaccelinfo. >> 7) make ... >> >> >> Mohammad Moaddeli >> Shiraz University >> -------------- next part -------------- >> An HTML attachment was scrubbed... >> URL: >> >> <http://lists.quantum-espresso.org/pipermail/users/attachments/20191104/74ae184b/attachment-0001.html> >> >> ------------------------------ >> >> Message: 7 >> Date: Mon, 4 Nov 2019 13:59:11 +0530 >> From: "Dr. K. C. Bhamu" <[email protected] >> <mailto:[email protected]>> >> To: Quantum ESPRESSO users Forum <[email protected] >> <mailto:[email protected]>> >> Subject: Re: [QE-users] How to plot phonon band structure with LO-TO >> ? ? ? ? splitting >> Message-ID: >> ? ? ? ? >> <CAJYci+Q=RGjmGuQKFK+5-KxE=+pgvtgw-bngdvz4owgakdq...@mail.gmail.com >> <mailto:[email protected]>> >> Content-Type: text/plain; charset="utf-8" >> >> Dear Lorenzo, >> >> My motive? is to plot phonon band structure with and without LO-TO >> splitting in a single plot and I would run (may be? wrong but >> giving it a >> try)? two separate gamma calculation one with epsil=.false. and >> other with . >> true. for this. >> >> If you have any previous experience then you can save my >> computational time. >> >> regards >> Bhamu >> >> >> On Mon, Nov 4, 2019 at 1:46 PM Lorenzo Paulatto <[email protected] >> <mailto:[email protected]>> wrote: >> >> > > Could someone please guide me how to plot phonon band >> structure with the >> > > LO-TO splitting? >> > >> > LO-TO splitting is automatically included if you do the phonon >> > calculation for an insulator (i.e. no smearing in pw.x) >> > >> > kind regards >> > >> > -- >> > Lorenzo Paulatto - Paris >> > _______________________________________________ >> > Quantum ESPRESSO is supported by MaX >> (www.max-centre.eu/quantum-espresso >> <http://www.max-centre.eu/quantum-espresso>) >> > users mailing list [email protected] >> <mailto:[email protected]> >> > https://lists.quantum-espresso.org/mailman/listinfo/users >> > >> -------------- next part -------------- >> An HTML attachment was scrubbed... >> URL: >> >> <http://lists.quantum-espresso.org/pipermail/users/attachments/20191104/c4b1bd9c/attachment-0001.html> >> >> ------------------------------ >> >> Message: 8 >> Date: Mon, 4 Nov 2019 09:44:41 +0100 >> From: Lorenzo Paulatto <[email protected] >> <mailto:[email protected]>> >> To: [email protected] >> <mailto:[email protected]> >> Subject: Re: [QE-users] How to plot phonon band structure with LO-TO >> ? ? ? ? splitting >> Message-ID: <[email protected] >> <mailto:[email protected]>> >> Content-Type: text/plain; charset=utf-8; format=flowed >> >> you can just edit by hand the dyn1 file and remove the dielectric >> constants and effective charges, then rerun q2r >> >> regards >> >> On 11/4/19 9:29 AM, Dr. K. C. Bhamu wrote: >> > Dear Lorenzo, >> > >> > My motive is to plot phonon band structure with and without LO-TO >> > splitting in a single plot and I would run (may be ?wrong but >> giving it >> > a try)two separate gamma calculation one with epsil=.false. and >> other >> > with .true.for this. >> > >> > If you have any previous experiencethen you can save my >> computational time. >> > >> > regards >> > Bhamu >> > >> > >> > On Mon, Nov 4, 2019 at 1:46 PM Lorenzo Paulatto >> <[email protected] <mailto:[email protected]> >> > <mailto:[email protected] <mailto:[email protected]>>> wrote: >> > >> >? ? ?> Could someone please guide me how to plot phonon band >> structure with the >> >? ? ?> LO-TO splitting? >> > >> >? ? ?LO-TO splitting is automatically included if you do the phonon >> >? ? ?calculation for an insulator (i.e. no smearing in pw.x) >> > >> >? ? ?kind regards >> > >> >? ? ?-- >> >? ? ?Lorenzo Paulatto - Paris >> >? ? ?_______________________________________________ >> >? ? ?Quantum ESPRESSO is supported by MaX >> >? ? ?(www.max-centre.eu/quantum-espresso >> <http://www.max-centre.eu/quantum-espresso> >> >? ? ?<http://www.max-centre.eu/quantum-espresso>) >> >? ? ?users mailing list [email protected] >> <mailto:[email protected]> >> >? ? ?<mailto:[email protected] >> <mailto:[email protected]>> >> > https://lists.quantum-espresso.org/mailman/listinfo/users >> > >> > >> > _______________________________________________ >> > Quantum ESPRESSO is supported by MaX >> (www.max-centre.eu/quantum-espresso >> <http://www.max-centre.eu/quantum-espresso>) >> > users mailing list [email protected] >> <mailto:[email protected]> >> > https://lists.quantum-espresso.org/mailman/listinfo/users >> > >> >> -- >> Lorenzo Paulatto - Paris >> >> >> ------------------------------ >> >> Message: 9 >> Date: Mon, 4 Nov 2019 14:14:38 +0530 >> From: "Dr. K. C. Bhamu" <[email protected] >> <mailto:[email protected]>> >> To: Quantum ESPRESSO users Forum <[email protected] >> <mailto:[email protected]>> >> Subject: Re: [QE-users] How to plot phonon band structure with LO-TO >> ? ? ? ? splitting >> Message-ID: >> ? ? ? ? >> <cajyci+rzspai2am8osjkkeghbcjfizmktzzegxutx22b-rk...@mail.gmail.com >> >> <mailto:cajyci%[email protected]>> >> Content-Type: text/plain; charset="utf-8" >> >> Thank you very much Dear Lorenzo. >> I will do it. >> >> Regards >> Bhamu >> >> >> On Mon, Nov 4, 2019 at 2:15 PM Lorenzo Paulatto <[email protected] >> <mailto:[email protected]>> wrote: >> >> > you can just edit by hand the dyn1 file and remove the dielectric >> > constants and effective charges, then rerun q2r >> > >> > regards >> > >> > On 11/4/19 9:29 AM, Dr. K. C. Bhamu wrote: >> > > Dear Lorenzo, >> > > >> > > My motive is to plot phonon band structure with and without >> LO-TO >> > > splitting in a single plot and I would run (may be wrong but >> giving it >> > > a try)two separate gamma calculation one with epsil=.false. >> and other >> > > with .true.for this. >> > > >> > > If you have any previous experiencethen you can save my >> computational >> > time. >> > > >> > > regards >> > > Bhamu >> > > >> > > >> > > On Mon, Nov 4, 2019 at 1:46 PM Lorenzo Paulatto >> <[email protected] <mailto:[email protected]> >> > > <mailto:[email protected] <mailto:[email protected]>>> wrote: >> > > >> > >? ? ?> Could someone please guide me how to plot phonon band >> structure >> > with the >> > >? ? ?> LO-TO splitting? >> > > >> > >? ? ?LO-TO splitting is automatically included if you do the >> phonon >> > >? ? ?calculation for an insulator (i.e. no smearing in pw.x) >> > > >> > >? ? ?kind regards >> > > >> > >? ? ?-- >> > >? ? ?Lorenzo Paulatto - Paris >> > >? ? ?_______________________________________________ >> > >? ? ?Quantum ESPRESSO is supported by MaX >> > >? ? ?(www.max-centre.eu/quantum-espresso >> <http://www.max-centre.eu/quantum-espresso> >> > >? ? ?<http://www.max-centre.eu/quantum-espresso>) >> > >? ? ?users mailing list [email protected] >> <mailto:[email protected]> >> > >? ? ?<mailto:[email protected] >> <mailto:[email protected]>> >> > > https://lists.quantum-espresso.org/mailman/listinfo/users >> > > >> > > >> > > _______________________________________________ >> > > Quantum ESPRESSO is supported by MaX >> (www.max-centre.eu/quantum-espresso >> <http://www.max-centre.eu/quantum-espresso> >> > ) >> > > users mailing list [email protected] >> <mailto:[email protected]> >> > > https://lists.quantum-espresso.org/mailman/listinfo/users >> > > >> > >> > -- >> > Lorenzo Paulatto - Paris >> > _______________________________________________ >> > Quantum ESPRESSO is supported by MaX >> (www.max-centre.eu/quantum-espresso >> <http://www.max-centre.eu/quantum-espresso>) >> > users mailing list [email protected] >> <mailto:[email protected]> >> > https://lists.quantum-espresso.org/mailman/listinfo/users >> -------------- next part -------------- >> An HTML attachment was scrubbed... >> URL: >> >> <http://lists.quantum-espresso.org/pipermail/users/attachments/20191104/69625bd9/attachment-0001.html> >> >> ------------------------------ >> >> Subject: Digest Footer >> >> _______________________________________________ >> users mailing list >> [email protected] >> <mailto:[email protected]> >> https://lists.quantum-espresso.org/mailman/listinfo/users >> >> ------------------------------ >> >> End of users Digest, Vol 148, Issue 3 >> ************************************* >> >> >> _______________________________________________ >> Quantum ESPRESSO is supported by MaX >> (www.max-centre.eu/quantum-espresso) >> users mailing list [email protected] >> https://lists.quantum-espresso.org/mailman/listinfo/users > > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > <http://lists.quantum-espresso.org/pipermail/users/attachments/20191104/45b7747f/attachment-0001.html> > > ------------------------------ > > Message: 6 > Date: Mon, 4 Nov 2019 16:21:18 +0000 > From: Ben Comer <[email protected]> > To: "[email protected]" > <[email protected]> > Subject: Re: [QE-users] ERROR(FoX), Cannot open file > Message-ID: <[email protected]> > Content-Type: text/plain; charset="utf-8" > > Pietro, > > I am running quantum espresso with 56 cores across 2 nodes (28 cores per > node) when I receive this error. The error does not appear when I am > running on a single node (I've tested 1,2,4,8,16, and 28 cores on a > single node.) However, all runs that involve more than one node do have > this issue. Previous messages implied that this was because the nodes > did not share a common file system, which is the case for our cluster. > Each node has it's own /tmp directory located on each node. Please let > me know if I can provide more information. > > On 11/4/19 11:08 AM, Pietro Davide Delugas wrote: >> Dear Ben Comer. >> The flag is not valid any more. In fact It was not a fix just a >> configure option to select the old file format rather than the new one. >> >> The old format is no longer supported, that is why the option is not >> recognized by the configure anymore. >> >> Cannot? open file means that the program is not finding some file. >> Could you give more details on how you are running the code in order >> to understand why the error issues? >> >> best regards - Pietro >> >> >> >> On 11/4/19 4:56 PM, Ben Comer wrote: >>> Hello, >>> >>> Since I've switched from espresso 5 to espresso 6.4.1 I've gotten the >>> "ERROR(FoX) Cannot open file" error when running across nodes. I see in >>> the mailing list that the prescribed fix for this is to recompile with >>> the "--enable-xml=no" flag in the "./configure" step. However, when I >>> do >>> this I get a warning saying that the flag was not recognized and I >>> continue to get the error after compilation. Is there any new fix for >>> this issue? >>> >>> Thanks, >>> >>> Ben Comer >>> Georgia Tech >>> >>> _______________________________________________ >>> Quantum ESPRESSO is supported by MaX >>> (www.max-centre.eu/quantum-espresso) >>> users mailing list [email protected] >>> https://lists.quantum-espresso.org/mailman/listinfo/users >> >> >> _______________________________________________ >> Quantum ESPRESSO is supported by MaX >> (www.max-centre.eu/quantum-espresso) >> users mailing list [email protected] >> https://lists.quantum-espresso.org/mailman/listinfo/users > > ------------------------------ > > Message: 7 > Date: Mon, 4 Nov 2019 18:22:04 +0100 > From: Paolo Giannozzi <[email protected]> > To: Quantum ESPRESSO users Forum <[email protected]> > Subject: Re: [QE-users] ERROR(FoX), Cannot open file > Message-ID: > <capmgbcvjuj+ta7rueky2qhms53zbdl1lpmtr-shrs9mkju4...@mail.gmail.com> > Content-Type: text/plain; charset="utf-8" > > Try the development version, that no longer assumes that all files are > readable by all processors. > > Paolo > > On Mon, Nov 4, 2019 at 5:22 PM Ben Comer <[email protected]> wrote: > >> Pietro, >> >> I am running quantum espresso with 56 cores across 2 nodes (28 cores per >> node) when I receive this error. The error does not appear when I am >> running on a single node (I've tested 1,2,4,8,16, and 28 cores on a >> single node.) However, all runs that involve more than one node do have >> this issue. Previous messages implied that this was because the nodes >> did not share a common file system, which is the case for our cluster. >> Each node has it's own /tmp directory located on each node. Please let >> me know if I can provide more information. >> >> On 11/4/19 11:08 AM, Pietro Davide Delugas wrote: >> > Dear Ben Comer. >> > The flag is not valid any more. In fact It was not a fix just a >> > configure option to select the old file format rather than the new >> one. >> > >> > The old format is no longer supported, that is why the option is not >> > recognized by the configure anymore. >> > >> > Cannot open file means that the program is not finding some file. >> > Could you give more details on how you are running the code in order >> > to understand why the error issues? >> > >> > best regards - Pietro >> > >> > >> > >> > On 11/4/19 4:56 PM, Ben Comer wrote: >> >> Hello, >> >> >> >> Since I've switched from espresso 5 to espresso 6.4.1 I've gotten the >> >> "ERROR(FoX) Cannot open file" error when running across nodes. I see >> in >> >> the mailing list that the prescribed fix for this is to recompile >> with >> >> the "--enable-xml=no" flag in the "./configure" step. However, when I >> do >> >> this I get a warning saying that the flag was not recognized and I >> >> continue to get the error after compilation. Is there any new fix for >> >> this issue? >> >> >> >> Thanks, >> >> >> >> Ben Comer >> >> Georgia Tech >> >> >> >> _______________________________________________ >> >> Quantum ESPRESSO is supported by MaX >> >> (www.max-centre.eu/quantum-espresso) >> >> users mailing list [email protected] >> >> https://lists.quantum-espresso.org/mailman/listinfo/users >> > >> > >> > _______________________________________________ >> > Quantum ESPRESSO is supported by MaX >> (www.max-centre.eu/quantum-espresso >> ) >> > users mailing list [email protected] >> > https://lists.quantum-espresso.org/mailman/listinfo/users >> _______________________________________________ >> Quantum ESPRESSO is supported by MaX >> (www.max-centre.eu/quantum-espresso) >> users mailing list [email protected] >> https://lists.quantum-espresso.org/mailman/listinfo/users > > > > -- > 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 > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > <http://lists.quantum-espresso.org/pipermail/users/attachments/20191104/cc67709c/attachment-0001.html> > > ------------------------------ > > Message: 8 > Date: Tue, 5 Nov 2019 10:20:49 +0000 (UTC) > From: David Kostov <[email protected]> > To: Quantum ESPRESSO users Forum <[email protected]> > Subject: Re: [QE-users] Fw: Problem with SOC > Message-ID: <[email protected]> > Content-Type: text/plain; charset="utf-8" > > Dear Guido > Thank you for your valuable comment. I tried your advises and could get > the system get converged in the x direction magnetization with following > options. > > > &SYSTEM > ??? nat = 6, > ??? ntyp = 2, > ??? degauss = 0.12, > ??? ibrav = 0, > ??? ecutwfc = 140, > ??? nbnd=50, > ??? occupations = 'smearing', > ??? smearing = 'mp', > ??? starting_magnetization(1)=0.1, > ??? starting_magnetization(2)=0.0, > ??? constrained_magnetization= 'atomic', > ??? angle1=90, > ??? angle2=0, > ??? noncolin= .true. > ??? lspinorb= .true. > ?/ > > > However I have got to know from previous pw_forum's posts that with such a > constrained calculation, the constrained energy in the convergence needs > to be very close to zero. But in my case it is not. (last iteration in the > vc-relaxed run copied below) > > ???? total magnetization?????? =???? 5.77???? 0.00???? 0.00 Bohr mag/cell > ???? absolute magnetization??? =???? 5.86 Bohr mag/cell > ???? lambda??????????????????? =?????? 1.00 Ry > > ???? iteration # 24???? ecut=?? 140.00 Ry???? beta=0.30 > ???? Davidson diagonalization with overlap > ???? ethr =? 1.00E-13,? avg # of iterations =? 2.1 > ???? constraint energy (Ryd) =???? 11.31368053 > > Can you/someone else please let me know whether I can go forward with this > configuration or it needs to change. > > I do not have any idea what to do to reduce constrained energy in this > system, please advice me. > Thank youDavid?PhD student > Okayama University > > > > On Saturday, November 2, 2019, 6:23:28 a.m. CST, Guido Menichetti > <[email protected]> wrote: > > Dear Kostov > First of all, please add your signature (affiliation/university/position) > About the difference between SP and SOC calculation:The magnetism in SOC > calculation in non-collinear so if you give to the code just the magnitude > of the magnetic moments it could not be enough to reach the right/desired > magnetic configuration. If you look for a specific magnetic configuration > you could also try the "constrained magnetization". > Try to add a guess on the starting angles (of the magnetic moments) > About the? vc-relax: It could happen if the relaxed structure is far from > the starting one. > Are you in the same magnetic configuration?Try the relaxation again. > HTHBestG. > Il giorno sab 2 nov 2019 alle ore 03:31 David Kostov <[email protected]> ha > scritto: > > I am still waiting for a reply for this issue. Thank you in advance. > > > > > ----- Forwarded Message ----- From: David Kostov <[email protected]>To: > Quantum ESPRESSO Users Forum <[email protected]>Sent: > Wednesday, October 30, 2019, 2:43:25 p.m. CSTSubject: Problem with SOC > Dear QE community > I want to study my FM system with and without SOC included. Thus I tried > geometry optimization, vc-relax, for the two cases. > In the FM without SOC, I got the following magnetization. In my system, > there are two magnetic atoms. So I think one atom will have 6.48/2= 3.24 > Bohr mag/cell. > ? total magnetization?????? =???? 6.37 Bohr mag/cell > ? absolute magnetization??? =???? 6.48 Bohr mag/cell > > However, in the FM+SOC, the magnetization results for the final structure > in the vc-relax process is zero. > > total magnetization?????? =??? -0.00??? -0.00???? 0.00 Bohr > mag/cellabsolute magnetization??? =???? 0.00 Bohr mag/cell > > I am little bit not clear with this situation. Can someone please clarify > me what this results tells me? in the FM+SOC case ? (is this converging to > a NM case? I mean since absolute mag=0?) > But in the input script, I defined in a way the system is FM. > input in the FM+SOC................................. > ?&SYSTEM > ??? nat = 6, > ??? ntyp = 2, > ??? degauss = 0.12, > ??? ibrav = 0, > ??? ecutwfc = 140, > ???? nbnd=50, > ??? occupations = 'smearing', > ??? smearing = 'mp', > ??? starting_magnetization(1)=0.1, > ??? starting_magnetization(2)=0.0, > ??? noncolin= .true. > ??? lspinorb= > .true............................................................................................. > > > The other problem I am facing is when I check the scf calculation with the > converged final lattice and atomic coordinates (of course with the same > input SYSTEM data above), the pressure is very high at the end, around > 40GPa. I m not sure what is wrong with the calculation. > Thank you in advance > D. > > > > > > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users > > > -- > *************************************** > > Guido Menichetti > Post-Doc researcher in Condensed matter physics > Istituto Italiano di Tecnologia > Theory and technology of 2D materials > Address: Via Morego, 30, 16163 Genova > Email:? [email protected]?????????? ? > [email protected]??????? > ?? ? ????? ? [email protected] > ****************************************_______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > <http://lists.quantum-espresso.org/pipermail/users/attachments/20191105/937a6e30/attachment-0001.html> > > ------------------------------ > > Subject: Digest Footer > > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users > > ------------------------------ > > End of users Digest, Vol 148, Issue 4 > ************************************* > Mayuri Bora INSPIRE Fellow Advanced Functional Material Laboratory Tezpur University Napaam http://www.tezu.ernet.in/afml/ * * * D I S C L A I M E R * * * This e-mail may contain privileged information and is intended solely for the individual named. 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