I don't see how what you describe may happen, unless:
- you are reading data files produced by earlier code versions, or
- you are using some exotic, little-tested option.
Please provide the input data and maybe also the xml data produced in
the scf run
Paolo
On 3/24/24 19:30, Максим Кузнецов
No. SB
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Stefano Baroni, Trieste -- http://stefano.baroni.me
On 25 Mar 2024, at 07:15, KRISHNENDU MUKHERJEE wrote:
Dear all,
Can I compute the binding energy of a nano-crystal from the interatomic force
constant ?
Thanking you,
Best regards,
Krishnendu
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25.03.2024, 11:02, "Paolo Giannozzi" :I don't see how what you describe may happen, unless:- you are reading data files produced by earlier code versions, or- you are using some exotic, little-tested option.Please provide the input data and maybe also the xml data produced inthe scf runPaoloOn 3/
I am afraid (for you) that the origin of your problem is in your
compiler. There is nothing wrong in your xml file: it looks exactly like
the one that I generate and subsequently read
Paolo
On 3/25/24 09:33, Максим Кузнецов wrote:
25.03.2024, 11:02, "Paolo Giannozzi" :
I don't see how wha
I had this sort of errors with the flang-based compilers, maybe the new
Intel ifx could also cause this ?
On 3/25/24 11:05, Paolo Giannozzi wrote:
I am afraid (for you) that the origin of your problem is in your
compiler. There is nothing wrong in your xml file: it looks exactly
like the one
Hello users,
I have done some calculations using QE (used pw.x, dos.x, bands.x,
pp.x). I want to make sure that my results are reproducible. In this
case, which data files should I keep forever? So far I am keeping all
the data files in the outdir directory. I noticed that inside the
outdir,
