Hello Bhabya Darsan, > but at the end the warning comes to reduce conv-threshold > shall there may be some modification to the file
Yes this is exactly the modification you need: Reduce the convergence threshold conv_thr. The force threshold you are using is the default 1d-3 You should not expect precise forces when the energy is calculated almost within the same precision. Also, this issue was previously discussed in the mailing list: http://www.democritos.it/pipermail/pw_forum/2009-March/012104.html cheers emine kucukbenli, phd student, sissa, italy
