25.03.2024, 11:02, "Paolo Giannozzi" <[email protected]>:
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.
Kuznetsov Maksim,
Masters student,
Kazan Federal University.
<<attachment: Files.zip>>
_______________________________________________ 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
