Re: [QE-users] How to find suitable direction for transferred momentum qi in turbo_eels.x code

/in/andrey-chibisov-98625355/ ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Oleksandr Motornyi PhD, Data Scientist

Re: [QE-users] memory problem

ps://lists.quantum-espresso.org/mailman/listinfo/users -- Oleksandr Motornyi PhD, Data Scientist France ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-es

Re: [QE-users] Sum rule violation - turbo_eels

-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Oleksandr Motornyi PhD, Data Scientist France ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users

Re: [QE-users] Issues in restart_mode = 'restart'

u/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Oleksandr Motornyi PhD, Data Scientist France ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espr

Re: [QE-users] ` make doc ` failed for git develop version of q-e.

"/home/werner/Public/hpc/q-e/q-e.git/dev-tools/helpdoc.d/../../GUI/Guib/lib/tclUtils.tcl" line 41) invoked from within "source /home/werner/Public/hpc/q-e/q-e.git/dev-tools/helpdoc.d/../../GUI/Guib/lib/tclUtils.tcl" ("package ifneeded tclu 0.9" script)

Re: [QE-users] safe to enable "k-point algorithm" in turbo_lanczos?

://lists.quantum-espresso.org/mailman/listinfo/users ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Oleksa

Re: [QE-users] Band unfolding code recommendations

Quantum ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Oleksandr Motornyi PhD Laboratoire de Solides Irradies Ecole

Re: [QE-users] Unfolding Band Structure using BandUp

.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Oleksandr Motornyi PhD candidate Laboratoire de Solides Irradies Ecole Polytechnique (Palaiseau, France) ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing

Re: [QE-users] 回复: Plasmons

cuum and etc) but in principle you can obtain momentum-dependent dielectric function. Best regards Oleksandr Motornyi On 18/09/2019 11:56, Zhou Jianqiang wrote: I doubt if you can obtain this from QE or not. The plot is essentially the -Im\epsilon_Q{\omega}^{

Re: [QE-users] 回复: Plasmons

resso.org/mailman/listinfo/users -- Oleksandr Motornyi PhD candidate Laboratoire de Solides Irradies Ecole Polytechnique (Palaiseau, France) ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-es

Re: [QE-users] Software and Tutorials Input for Surface Calculation

://lists.quantum-espresso.org/mailman/listinfo/users -- Oleksandr Motornyi PhD candidate Laboratoire de Solides Irradies Ecole Polytechnique (Palaiseau, France) ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list

Re: [QE-users] Problems computing cholesky error in Ni-MoS2 system

rted by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Oleksandr Motornyi PhD Laboratoire de Solides Irradies Ecole Polytechnique (Palaiseau, France)

Re: [QE-users] No symmetry found

espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Oleksandr Motornyi PhD candidate Laboratoire de Solides Irradies Ecole Polytechnique (Palaiseau, France) ___ Quantum ESPRESSO

Re: [QE-users] pw.x stuck.

ists.quantum-espresso.org/mailman/listinfo/users GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob (*preferred*) +39 373 7305625 Tel + 39 06 90672342 - Fax +39 06 90672316 E-mail: _

Re: [QE-users] 2D band surface plot

What does look strange to me is scale on your plot. SCF in/out files would actually be more helpful here as so far we have little idea about your system. Oleksandr On 30/04/19 08:50, elch...@auth.gr wrote: Quoting Oleksandr Motornyi : Hello Eleni Could you please provide an input

Re: [QE-users] 2D band surface plot

Hello Eleni Could you please provide an input as well as the strange outputs? It is hard to give any advice or example without knowing what are you dealing with exactly. Regards, Oleksandr Oleksandr Motornyi PhD Laboratoire des Solides Irradies Ecole Polytechnique (Palaiseau, France

Re: [QE-users] Si Band Calculation

Quantum Espresso is supported by MaX (www.max-centre.eu/quantum-espresso <http://www.max-centre.eu/quantum-espresso>) users mailing list users@lists.quantum-espresso.org <mailto:users@lists.quantum-espresso.org> https://

Re: [QE-users] Error - Projwfc

value to 'low', 'medium' or 'high'. The description of this input variable can be found in pw.x input description. Best regards, Oleksandr Motornyi PhD Laboratoire des Solides Irradies Ecole Polytechnique (Palaiseau, France) On 02/27/2019 04:56 PM, Paolo Costa wrote: Dear QE users, I want

Re: [QE-users] Problem with tetrahedra method: from tetra_init : error # 26, cannot remap grid on k-point list

, but it is a different story. Regards, Oleksandr Oleksandr Motornyi PhD Laboratoire des Solides Irradies Ecole Polytechnique (Palaiseau, France) On 02/14/2019 08:58 AM, Pietro Davide Delugas wrote: Hello Pacome using qe-6.3  you can actually run the nscf  calculation without specifying occupation

Re: [QE-users] How to decide value of TDDFPT variables

ers ( i.e. too low kinetic energy cutoff with respect to the amount of Lanczos recursion iterations you want). Best regards, Oleksandr Motornyi On 12/03/2018 11:11 AM, Timrov Iurii wrote: Dear M. Inukai, 1. num_eign = number of eigenstates (excitations) which will be computed. This para

[QE-users] DFPT of thin metal layer: convergence has not been achieved

, Oleksandr Motornyi ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users