Re: [QE-users] Problem with ph.x

Dear Carlos and Quantum Espresso friends, I’m very happy to help you as I am grateful to the support I receive from this mailing list. However, I have a small request to you. Could you elaborate a bit on exactly what you did. As far as I understood you created the file, let’s say “thermo.inp”

Re: [QE-users] K-point in neb.x

Dear Clarence, An energy barrier should represent a local event, ie, not periodically repeted. For these reason, the Kpoint mesh should not affect the energy barrier. I conclude from your results that you have long range interactions and that your supercell is  too small along xy to represent an

Re: [QE-users] [neb.x] How to lessen I/O?

Thank you Giannozzi, I will watch the issue at gitlab. ---Sender--- Takahiro Chiba Undergraduate at Hokkaido University Expected graduation date: Mar. 2021 Expected to be a graduate student at HU from Apr. 2021 takahiro_ch...@eis.hokudai.ac.jp - 2021年3月22日(月) 21:48 Paolo Giannozzi : > > Yes,

Re: [QE-users] 0.0000 in QHA outputs

Dear KC, the QHA package has not been maintained in a while, but there are otehr QHA packages that can easily interface with QE. One, written by me, is included in the D3Q code

Re: [QE-users] 0.0000 in QHA outputs

Dear Lorenzo, Thank you for the information. I don't have good experience with thermo_pw. Let me try D3Q code. Thank you Bhamu On Wed, Mar 24, 2021, 17:52 Lorenzo Paulatto wrote: > > Dear KC, > the QHA package has not been maintained in a while, but there are otehr > QHA packages that can easi

Re: [QE-users] 0.0000 in QHA outputs

> Let me try D3Q code. > If you can compile your own version of QE, you may want to use a recent snapshot of espresso+d3q, as I have added a few features recently. https://mycore.core-cloud.net/index.php/s/1RxbPmcxvHunFVF (https://link.getmailspring.com/link/d84d3ddc-75e3-404b-a829-e30c74fb1...

Re: [QE-users] Problem with ph.x

Dear Willem I will describe the procedure I used : I use this input file for pw.x (scf.in): &CONTROL calculation = 'scf', pseudo_dir = '.', title = ' 1 -1 2 2 -2 -1 2 -1 0fcc SL' , wf_collect = .true., / &SYSTEM ibrav = 0, celldm(1) =10.26310

[QE-users] Quantum Espresso Compilation error

Dear Quantum Espresso, I tried to compile Quantum Espresso, but got following error: ... mpif90 -O3 -g -cpp -D__FFTW3 -D__MPI -I/home/loffermw/tmp/q-e//include -I/home/loffermw/tmp/q-e//FoX/finclude -I/home/loffermw/tmp/q-e//upflib -I/home/loffermw/tmp/q-e//Modules -I/home/loffermw/tmp/q-e/

Re: [QE-users] Quantum Espresso Compilation error

On Wed, Mar 24, 2021 at 1:24 PM Offermans Willem wrote: > I tried to compile Quantum Espresso > well, no: you tried to compile a modified version. There is no "embedding_electrostatic.f90" (or embedding_electrostatic.c) in Quantum ESPRESSO. /usr/bin/ld: ../../Modules/libqemod.a(embedding_elec

Re: [QE-users] pp.x calculation very slow

On Tue, Mar 23, 2021 at 10:28 PM Lenz Fiedler wrote: So if I understand you correctly, you did something like >mpirun -np 18 pp.x -in Fe.pp.ldos.in > on the nscf data wirh 14x14x14 and got the 560 cube files in 30 minutes? > I computed only ONE cube file, I don't remember for which k-point g

Re: [QE-users] pp.x calculation very slow

Dear Professor Giannozzi, I understand. Then this half an hour is consistent with my calculations and I will simply have to deal with the computation time Thanks again! Kind regards Lenz Am Mi., 24. März 2021 um 14:51 Uhr schrieb Paolo Giannozzi < p.gianno...@gmail.com>: > On Tue, Mar 23, 20

Re: [QE-users] Symmetry detection by pw.x

As explained more than once (MUCH more than once): a criterion is needed in order to decide whether a rotation, or rotation+fractional translation, is a symmetry or not. The current criterion is quite strict: approx. 5 significant digits. If you increase the parameter 'accep' in PW/src/symm_base.f9