Thanks all..<br>and sorry for my sending the mail repeatedly (I kept receiving mails which told me that my mail was not delivered successfully...)<br><br>finally I set the calculation restart mode to "restart"...and it give a result which seems right, at least the total energy<br>
but I have to check the other information.<br><br>-- <br>Haowei Peng<br>Northwestern University<br>Department of Physics & Astronomy<br>2145 Sheridan Rd. <br>Evanston, IL 60208-3112<br>