[QE-users] Applying assume_isolated="2D" to modified anatase surface

.207513983 0.567892849 H0.359959849 0.088820581 0.604398345 CELL_PARAMETERS {alat} 0.000 3.000 0.000 1.000 -0.000 -2.539341738883929 8.551 0.000 0.000 K_POINTS {au

Re: [QE-users] Applying assume_isolated="2D" to modified anatase surface

this would be very useful for me as I also have had other problems which would have been resolved if my cell was orthogonal… Kind regards, Léon Luntadila Lufungula PhD student University of Antwerp ___ The Quantum ESPRESSO community stands by the

[QE-users] Correct procedure: CIF to slab with convergence tests

Dear QE users, I want to construct an anatase (101) slab starting from the experimental CIF file of anatase (obtained from the American Mineralogist Crystal Structure Database) but I am unsure of the correct procedure with the associated convergence tests of the parameters of the QE calculation

[QE-users] Convergence tests for slabs

is situation! Thanks in advance and kind regards, Léon Luntadila Lufungula Structural Chemistry group University of Antwerp ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects

Re: [QE-users] Convergence tests for slabs

isolated = '2D' flag enabled, while freezing the atoms in the bottom row of my slab to their bulk positions to simulate the bulk. Kind regards, Léon Luntadila Lufungula Structural Chemistry group University of Antwerp ___ The Quantum ES

[QE-users] Convergence testing for charge density

to get some help on the subject! Thanks in advance and happy holidays, Léon Luntadila Lufungula Structural Chemistry Group University of Antwerp Belgium ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the

[QE-users] Finding the optimal parallelization parameters

f I would want to use this level of parallelization, I would have to make sure that the number of processors in a pool is lower than or equal to the number of processors on a single node right? Any help on the subject would be greatly appreciated! Thanks in advance, Léon

[QE-users] Switching to a larger unit cell of the "same" system

require me to recalculate all previous structures obtained in the smaller unit cell? Thank you in advance. Kind regards, Léon Luntadila Lufungula Master student University of Antwerp P.S. This is my first time using the mailing list so feel free to point out any of the posting etiquette I may have

[QE-users] How to handle slab calculations

a straight answer which is best or what the differences are. 4. What about the calculations I have already performed? Are they useless without applying a dipole and/or coulomb correction? Thanks in advance! Léon Luntadila Lufungula Master student University of Antwerp

Re: [QE-users] How to handle slab calculations (Leon Luntadila Lufungula)

Dear Kazume, First of all, thanks for the quick reply! The explanation on why the dipole correction is needed really helped me understand the problem better. In my system the surface consists of three trilayers with the bottom layer ’s positions fixed and situated at the bottom of the unit cell