[Pw_forum] v.6.1 and v.5.40 results differ

[Bogdan Yavorskyy]

Dear developers, dear users,

by applying v.5.4.0 and v.6.1 of the parallel PW program to the same
input file I got different results.

The spin-polarized
    nspin=2, 
antiferromagnetic
    starting_magnetization(1)=2.0
    starting_magnetization(2)=-2.0
    tot_magnetization=0, 
calculations, using exchange-correlation
    input_dft = 'VDW-DF2', 
were done for the system with 42 atoms (1,1'-diiodoferrocene).

The calculation type was "relax" with nstep=1, i.e. self-consistent
calculations followed by a single step of relaxation.

VDW-DF2,   NSPIN=2

             |  Total energy  | Total force  | Abs.magnetisation
-----------------------------------------------------------------------
ver.5.4  | -1018.91264   |  0.037663   |   7.99
-----------------------------------------------------------------------
ver.6.1  | -1018.88824   |  0.105811   |   5.81

At the same time, results of the non-magnetic calculations,
     nspin=1,
with 
     input_dft = 'VDW-DF2', 
done by the both versions agree well


VDW-DF2,   NSPIN=1

             |  Total energy    |  Total force
-------------------------------------------------
ver.5.4  | -1018.876351  | 0.130138    
------------------------------------------------
ver.6.1  | -1018.876354  | 0.130250

The Input/Output files are in attachment.

Thanks
Bogdan.   
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