On 27/11/2024 16:34, Lorenzo Bastonero wrote:
Dear QE Users and Developers,I am currently testing QE v7.4 installed via conda (conda-forge channel). It seems that ph.x is computing epsilon infinity (and Born effective charges) when fixed occupations have been used in the PW calculation and even if in the input file one explicitly asks not to do so.
It is indeed the case, if you use ldisp=.true., Can be fixed easily, but beware of side effects.
Here a sample of the PH input: ``` &INPUTPH tr2_ph=1.0e-16, prefix='pwscf', verbosity='high', epsil=.false. zeu=.false. zue=.false. alpha_mix(1)=0.4 trans=.true. ldisp=.true. nq1=2 nq2=2 nq3=2 / ``` Is there something obvious I am missing, or is this unexpected? Best, Lorenzo ******************************** Lorenzo Bastonero PhD Student U Bremen Excellence Chair, Bremen Center for Computational Materials Science, and MAPEX Center for Materials and Processes University of Bremen Faculty of Production Engineering TAB-Building, Room 3.32 Am Fallturm 1 28359 Bremen, DE http://www.hmi.uni-bremen.de/ _______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
-- Dr. Lorenzo Paulatto IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université phone: +33 (0)1 442 79822 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/ 23-24/423 B115, 4 place Jussieu 75252 Paris CX 05
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
