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
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_______________________________________________
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
