Re: [QE-users] dvscf file from a grid ph.x run

Thanks a lot Thomas. This helps a lot. Thanks, Ankit Jain From: Dr. Thomas Brumme Sent: Wednesday, July 10, 2019 9:23:54 AM To: Quantum ESPRESSO users Forum; Ankit Jain Subject: Re: [QE-users] dvscf file from a grid ph.x run Dear Ankit, this discussion

[QE-users] dvscf file from a grid ph.x run

can point to piece of source code where these files are written so that I can attempt to read and combine these files. Thank You, Ankit Jain Denmark Technical University ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso

Re: [QE-users] PWCOND: NAN/ SIGSEGV

Hello Subrata, setting 'ulimit -u unlimited' does not help. Thanks, Ankit Jain On 31 Aug 2018, at 11.17, Subrata Jana mailto:subrata.j...@niser.ac.in>> wrote: Hi, This error was also observed when a different version of a compiler was loaded than that used to compile the cod

[QE-users] PWCOND: NAN/ SIGSEGV

Thank You, Ankit Jain Postdoctroal Scholar, DTU Physics, Denmark. scf.in Description: scf.in scf.out Description: scf.out pwcond.in Description: pwcond.in pwcond.out Description: pwcond.out ___ users mailing list users@lists.quantum

Re: [Pw_forum] Bader analysis: CRITIC2

time and response. Thank You, Ankit Jain Postdoctoral Researcher, Stanford University On Wed, Jul 26, 2017 at 12:32 AM, Alberto Otero de la Roza < aoterodelar...@gmail.com> wrote: > Hi Ankit, > > > 1. If I am extracting the right charge density from QE using pp.x in > >

[Pw_forum] Bader analysis: CRITIC2

or 17? Also I need to specify total_density (rho_with_core.cube in above case) as the argument to integrable? Thank You, Ankit Jain Stanford University. ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Postdoctoral Fellowship in Computational Materials Science for Renewable Fuels and Feedstocks

Dear Subscribers to QE Mailing List We welcome applications for the position below at University of Toronto ( http://light.utoronto.ca). *Postdoctoral Fellowship in Computational Materials Science for Renewable Fuels and Feedstocks* *Description*: We invite applications to a postdoctoral fellows

[Pw_forum] ph.x Grid for dvscf

need dvscf files for my further calculations for each q-point. Thanks You, Ankit Jain Postdoctoral Fellow University of Toronto ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Fwd: Phonon dispersion from using matdyn.x

remove one extra debugging parameter in the input file. Thanks, Ankit Jain On Mon, Sep 1, 2014 at 1:25 AM, Vincenzo Verdolino < vincenzo.verdolino at gmail.com> wrote: > So in this case it's obvious that is a q mash issue. I would try as it > follows: > > 1)make an homogene

[Pw_forum] Fwd: Phonon dispersion from using matdyn.x

(repeating them couple of times). I am attaching my pw.out file with this mail to get the idea of forces and stress. Thanks, ANkit Jain On Sun, Aug 31, 2014 at 2:57 PM, Vincenzo Verdolino < vincenzo.verdolino at gmail.com> wrote: > Hi Ankit Jain, > > Germanium > &inputph >

[Pw_forum] Fwd: Phonon dispersion from using matdyn.x

y kgrid is 14*12*1 in the pw.in file. Thanks, Ankit Jain On Sun, Aug 31, 2014 at 1:13 PM, Vincenzo Verdolino < vincenzo.verdolino at gmail.com> wrote: > Dear, > > I have similar issues so i am not sure to be able to help you. First thing > that i would try is to check if phon

[Pw_forum] Fwd: Phonon dispersion from using matdyn.x

understanding these results and hoping someone could help. Thank You, Ankit Jain PhD Candidate IIT India -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140831/de8d7368/attachment.html -- next part

[Pw_forum] calculation of lifetime due to anharmonic 3rd order IFC

-difference on DFT supercell forces to calculate the 3rd order FCs. For phonon-phonon lifetime, I am not aware of any implementation in QE code. Thanks, Ankit Jain On Thu, Jun 19, 2014 at 7:06 AM, Prasad Matukumilli < prasadchoudary at gmail.com> wrote: > Dear Mr.Sridhar, > > D3.x

[Pw_forum] Phonon Dispersion using matdyn.x

with q-points less than 0.1. I am using NORMCONS PP, electron k-grid = 1*1*12, with ecutwfc = 100 Ry, conv_thr=1.0d-12, tr2_ph = 1.0d-14, zasr/asr='one-dim' I am attaching my pw.in, ph.in, q2r.in and matdyn.in files with this mail. Thanks, Ankit Jain IIT Indore, India --

[Pw_forum] negative phonon frequencies for 1-D polymer chain

Hello Andrea, I am not using 5.0.3 patch to QE 5.0.2 right now and I guess this is the issue. I will try using it today and will see how things go. Thanks a lot, Ankit Jain On Mon, Apr 14, 2014 at 3:24 AM, Andrea Dal Corso wrote: > Did you apply the 5.0.3 patch to QE 5.0.2? Without the pa

[Pw_forum] negative phonon frequencies for 1-D polymer chain

Hello Prasenjit, Please find the output file for vc-relax attached. I had rerun my calculations so this file has slightly different coordinate from what is reported in pw.in. Thanks, Ankit Jain On Mon, Apr 14, 2014 at 2:12 AM, Sanjeev Gupta wrote: > good. > can you take one more t

[Pw_forum] negative phonon frequencies for 1-D polymer chain

change the pseudo and see. May be I am > wrong but see. > > > > > > > On Sun, Apr 13, 2014 at 11:02 PM, ankit jain gmail.com>wrote: > >> I have tried acoustic sum rule and it does not change negative >> frequencies. >> I have rerun calculations

[Pw_forum] negative phonon frequencies for 1-D polymer chain

wrote: > Did you try using the acoustic sum rule and see whether the imaginary > frequencies are still there? Also can I have a look at the vc-relax output > file? > > Prasenjit > > > On 14 April 2014 11:10, ankit jain wrote: > >> Hello Prasenjit, >> >>

[Pw_forum] negative phonon frequencies for 1-D polymer chain

otational mode. >> 4. I tried changing number of k points from 6 to 12 in z direction but >> this is also not the cause. >> >> I am really stuck here and not sure about the cause of negative >> frequencies. With vc-relax, my structure is getting relaxed which I

[Pw_forum] negative phonon frequencies for 1-D polymer chain

se. >> >> I am really stuck here and not sure about the cause of negative >> frequencies. With vc-relax, my structure is getting relaxed which I >> guess means my structure is stable. But then I am not sure why I am >> getting negative frequencies. >> >> I r