Dear WIEN developers, I started using the new optimization scheme that is in mixer (MSR1a). In one calculation I had lines :FSUM : Sum of forces Fx,Fy,Fz 0.00000 0.00000 0.00000 (and it worked well)
Another calculation has lines like (1): :FSUM : Sum of forces Fx,Fy,Fz 0.00000 0.00000 -1466.20200 and in addtion some remark just after :RTO lines (2): Note: symmetry trapping I do not know yet whether it works good as the process is going on. Energy is decreasing, but forces still not. What these 1 and 2 mean and aren't they bad? Best regards Lyudmila Dobysheva ------------------------------------------------------------------ Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA ------------------------------------------------------------------ Tel.:7(3412) 442118 (home), 218988(office), 250614(Fax) E-mail: lyu at otf.pti.udm.ru lyuka17 at mail.ru lyu at otf.fti.udmurtia.su http://fti.udm.ru/content/view/25/103/lang,english/ ------------------------------------------------------------------