[QE-users] DVSCF files reading in case of different systems/compilers

[Paolo Giannozzi]

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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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
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