Dear all, I am working CHNO based molecular compounds. While running scf calculations for my compounds, i am facing same error for all compounds. Here with i am attaching the struct fule, in1 and in2 files for complete details. While running the programme it runs up to 8 to cycles and suddenly stop the calculation with out showing any error. Also, energies are not converged properly.
e.g. :ENE : ********** TOTAL ENERGY IN Ry = -4787.36787351 :ENE : ********** TOTAL ENERGY IN Ry = -4787.02071410 :ENE : ********** TOTAL ENERGY IN Ry = -4785.58607603 :ENE : ********** TOTAL ENERGY IN Ry = -4785.54019487 :ENE : ********** TOTAL ENERGY IN Ry = -4785.41137188 :ENE : ********** TOTAL ENERGY IN Ry = -4785.37900914 :ENE : ********** TOTAL ENERGY IN Ry = -4785.34924239 :ENE : ********** TOTAL ENERGY IN Ry = -4785.34735303 Pls help me in this issue. with regards S,Appalakondaiah -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120729/2987891c/attachment-0001.htm> -------------- next part -------------- A non-text attachment was scrubbed... Name: CHNO.struct Type: application/octet-stream Size: 7135 bytes Desc: not available URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120729/2987891c/attachment-0003.dll> -------------- next part -------------- A non-text attachment was scrubbed... Name: CHNO.in1 Type: application/octet-stream Size: 2260 bytes Desc: not available URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120729/2987891c/attachment-0004.dll> -------------- next part -------------- A non-text attachment was scrubbed... Name: CHNO.in2 Type: application/octet-stream Size: 3684 bytes Desc: not available URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120729/2987891c/attachment-0005.dll>