Dear wien2k users, We have started force minimization of a material by using PORT minimization method. After 1st SCF it was displayed that the force is not converged. Although charge and energy were converged upto ~ 0.005 in this 1st SCF. We then edit the case.inM file *to change PORT minimization method in NEWT minimization method*. We use the command *min -NI -j 'runsp_lapw -I -i 40 -fc 1.0 '* . We have used the -NI switch as we want to start our calculation from the converged charge density as obtained in 1st SCF (with PORT miniization method). Now my question is ::
(1) Should we start from the scratch (i.e not using -NI switch) when we change the PORT to NEWT? (2) If it happen that initially some structure say case_1.struct, case_2.struct, case_3.struct are obtained through PORT method and then the calculation get stopped due to not getting the convergence of force,.....then should we use -NI switch if we change PORT to NEWT? Any response will be very helpful for us. Thanks in advance. with best regards, -- Shamik Chakrabarti Research Scholar Dept. of Physics & Meteorology Material Processing & Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101103/01f5a410/attachment.htm>