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. |
inout.tar.gz
Description: GNU Zip compressed data
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