In simple tests I get consistent results across different versions with spin-polarized vdw-DF2 . Notice that also in your tests the numbers are the same at the beginning. It seems to me more likely that your system is a nasty one, with different local minima for spin, so depending on how the computer wakes up in the morning you end up into a different minimum.
By the way: starting_magnetization should be < 1. Paolo On Tue, Aug 29, 2017 at 1:40 PM, Bogdan Yavorskyy < [email protected]> wrote: > 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. > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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