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

[Kliavinek, Sergei]

Great, thank you a lot for the answer!

Best, 
Sergei

> 19 авг. 2024 г., в 13:23, Paolo Giannozzi <paolo.giannozzi at uniud.it> 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
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> Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
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