Great, thank you a lot for the answer! Best, Sergei
> 19 авг. 2024 г., в 13:23, Paolo Giannozzi <[email protected]> > написал(а): > > On 15/08/2024 19:23, Kliavinek, Sergei wrote: >> Dear QE developers, >> I have questions related to the dvscf binaries that result from ph.x. >> 1. Is there any easy way to read these files to understand better what their >> structure is and what they consist of? > > if you know the structure of variables containing real-space quantities in > QE, and if you know the basis of irreps used to compute phonon modes, it is > easy: a dvscf file contains \Delta V_{SCF}(r) (only the screening part: > Hartree and exchange-correlation) for all irreps. If you don't ... well, it > may take some time to figure out both > >> 2. Are these files transferable to other systems (for example, when >> transferring from a machine with GNU compilers to a machine with Intel >> compilers)? Is there any option to transfer/read these files correctly >> regardless of the system? > > Fortran binary files are in principle compiler-dependent and thus not > transferable. In practice, for at least the two compilers you mention, they > are. > > Paolo > >> Best, >> Sergei >> _______________________________________________ >> 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 > > -- > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, > Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216 > X SCUOLA ENERGIE RINNOVABILI 16-21/9/2024 - PRE-ISCRIZIONE > https://agenda.infn.it/event/39573/ _______________________________________________ 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
