Re: [QE-users] Error during compilation in the step of make all command

Dear Paolo Giannozzi, Thanks for the reply. I do use the command of make clean, but still cannot compile completely. Best, Sheng-Chih > Paolo Giannozzi 於 2019年9月19日 下午2:29 寫道： > > Fortran ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu

Re: [QE-users] Error during compilation in the step of make all command

On Thu, Sep 19, 2019 at 2:12 AM 林聖智 wrote: *f951:* *Warning:* Nonexistent include directory '*../ELPA/src*' [ > *-Wmissing-include-dirs*] > this is irrelevant *fox_init_module.f90:5:4:* > > USE m_common_io, ONLY: setup_io, io_err, io_eor, io_eof > *1* > *Fatal Error:* Cannot read module f

[QE-users] Unfolding Band Structure using BandUp

Hi Guys, I am trying unfold the band structure of WS2 supercell with the held of BandUp. I am getting following error: ERROR (read_qe_evc_file): Problems opening the XML data-file "../step_3_get_SC_wavefunctions_to_be_used_for_unfolding/outdir/bulk_Si_exmpl2_BandUP.save/data-file.xml"! I have a

[QE-users] Error during compilation in the step of make all command

Dear all users, When I carried out calculation of si.vc_relax using q-e-6.3, I ended up receiving the crash message. Then, I realized the cause of it was the absence of ‘ibrav’ for the cell_dofree description in &cell section in q-e-6.3. So, I was trying to update the version to q-e-6.41. Howe

Re: [QE-users] 回复: Plasmons

On Wed, Sep 18, 2019 at 6:59 PM Kwaoallan Blaze wrote: > Error in routine read_cards (1): > species Fe1 in ATOMIC_POSITIONS is nonexistent. > what of this > "what of this" what? the message is 100% clear > On Wed, Sep 18, 2019 at 4:47 PM Kwaoallan Blaze > wrote: > >> Okay >> >> On Wed, S

Re: [QE-users] 回复: Plasmons

Error in routine read_cards (1): species Fe1 in ATOMIC_POSITIONS is nonexistent. what of this On Wed, Sep 18, 2019 at 4:47 PM Kwaoallan Blaze wrote: > Okay > > On Wed, Sep 18, 2019, 3:48 PM Oleksandr Motornyi < > oleksandr.motor...@polytechnique.edu> wrote: > >> This has nothing to do with

Re: [QE-users] 回复: Plasmons

Okay On Wed, Sep 18, 2019, 3:48 PM Oleksandr Motornyi < oleksandr.motor...@polytechnique.edu> wrote: > This has nothing to do with QE - it means that your job on the cluster was > running longer than the time you asked/the maximum walltime allowed. You > should either use more processors either a

Re: [QE-users] 回复: Plasmons

This has nothing to do with QE - it means that your job on the cluster was running longer than the time you asked/the maximum walltime allowed. You should either use more processors either ask for more walltime. Alternatively you should look if your system and parallelization parameters are opt

Re: [QE-users] 回复: Plasmons

PBS: job killed: walltime 172840 exceeded limit 172800 On Wed, Sep 18, 2019 at 3:42 PM Kwaoallan Blaze wrote: > can you please help me with this error. > > On Wed, Sep 18, 2019 at 10:02 AM Oleksandr Motornyi < > oleksandr.motor...@polytechnique.edu> wrote: > >> I would start with turbo_eels.x c

Re: [QE-users] 回复: Plasmons

can you please help me with this error. On Wed, Sep 18, 2019 at 10:02 AM Oleksandr Motornyi < oleksandr.motor...@polytechnique.edu> wrote: > I would start with turbo_eels.x code of TDDFT module that is distributed > with QE. Of course you have to cautious while dealing with a 2D system > (i.e. ch

Re: [QE-users] 回复: Plasmons

I would start with turbo_eels.x code of TDDFT module that is distributed with QE. Of course you have to cautious while dealing with a 2D system (i.e. check convergence w.r.t to vacuum and etc) but in principle you can obtain momentum-dependent dielectric function. Best regards Oleksandr Motor

[QE-users] 回复: Plasmons

I doubt if you can obtain this from QE or not. The plot is essentially the -Im\epsilon_Q{\omega}^{-1}. You can have a look at the Yambo tutail for computing this object from QE DFT calculations. http://www.yambo-code.org/index.php YAMBO code - The Yambo project