Dear users
i am runing one system spin polarized calculation with 50 atoms in unit cell and after initialization. i start scf calculation with energy and charge convergence criteria 0.0001. after that when i checked energy convergence it gives me this output hashumi at spin4:/data2/hashumi/WIEN2k/surface> grep :ENE surface.scf :ENE? : ********** TOTAL ENERGY IN Ry =?????? -55315.67384248 :ENE? : ********** TOTAL ENERGY IN Ry =?????? -55314.24034583 :ENE? : ********** TOTAL ENERGY IN Ry =?????? -55314.52132919 :ENE? : ********** TOTAL ENERGY IN Ry =?????? -55316.48345901 :ENE? : ********** TOTAL ENERGY IN Ry =?????? -55432.05989024 :ENE? : ********** TOTAL ENERGY IN Ry =?????? -55430.52242887 :ENE? : ********** TOTAL ENERGY IN Ry =?????? -55428.57990260 :ENE? : ********** TOTAL ENERGY IN Ry =?????? -55437.52596792 :ENE? : ********** TOTAL ENERGY IN Ry =?????? -55426.85161714 :ENE? : ********** TOTAL ENERGY IN Ry =?????? -55427.41590069 :ENE? : ********** TOTAL ENERGY IN Ry =?????? -55427.38273416 :ENE? : ********** TOTAL ENERGY IN Ry =?????? -55426.92578091 :ENE? : ********** TOTAL ENERGY IN Ry =?????? -55428.42583421 :ENE? : ********** TOTAL ENERGY IN Ry =?????? -55427.66314614 :ENE? : ********** TOTAL ENERGY IN Ry =?????? -55427.05242747 :ENE? : *WARNING** TOTAL ENERGY IN Ry =?????? -55427.40781306 :ENE? : ********** TOTAL ENERGY IN Ry =?????? -55426.86950455 :ENE? : ********** TOTAL ENERGY IN Ry =?????? -55426.85763062 :ENE? : ********** TOTAL ENERGY IN Ry =?????? -55426.94293458 :ENE? : ********** TOTAL ENERGY IN Ry =?????? -55426.83774846 :ENE? : ********** TOTAL ENERGY IN Ry =?????? -55428.34704833 ? My question is this in energy convergence why it indicate warning and what is the meaning of this warning. i will be very grateful to you. Best Regards Arqum Hashmi -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120315/8ac23703/attachment.htm>
