[Wien] restart

2012-09-25 Thread ding
Dear all, What does restart in the case.dayfile mean as is shown in the following: :ENERGY convergence: 1 0.1 .00185000 :CHARGE convergence: 1 0.1 -.052 restart stop Best wishes! Mingcui Tongji university,China -- next part --

[Wien] restart

2012-09-25 Thread Gavin Abo
There is an option described in the UG for run_lapw: -r NUMBER - restart after NUMBER (99) iterations (rm *.broyd*) This option is used to remove the broyd files every n cycle, where n is given by the NUMBER. The restart means that the broyd files were removed as you reached the specified