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" <paolo.gianno...@uniud.it>:
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 wrote:
Dear users,
I encountered the following problem:
sсf calculation works correctly, but when I try to run nscf
calculation
I get the following error:
Atomic positions and unit cell read from directory:
./out/KFeS2.save/
Message from routine qes_read:symmetriesType:
error reading nsym
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine qes_read: matrixType (10):
required attribute rank not found, can't read further,
stopping
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
However all tests in test-suite passed.
QE version 7.3.1
I'll be very grateful for reply!
Sincerely,
Kuznetsov Maksim,
Masters student,
Kazan Federal University.
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216
Sincerely,
Kuznetsov Maksim,
Masters student,
Kazan Federal University.
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216
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