Hi, Eyvaz, > >Why you think about a local minima?
Because in my previous unconvergent run total energy had ever reached -5865 Ry, much lower than that of current convergent run. My co-worker used annealing method in a MD run with CPMD to calculate the same system and got a total engergy of about -5820 Ry. > >For test purpose, I assume, you can check lower >conv_thr, too. I'll try that:-) > > > Probably, I need to start the calculation from > > another point to avoid > > the local minimum. How can we do this in PWScf? > > >Not so clear what what do you want. Please clarify. I was comparing scf calculation with an optimization problem of multivariable function. Mathematically, when we got problem to reach a global minima, usually we need to change a little our initial guess to start the search from a different point in the relevant parameter space and see if it makes any difference. Best regards, Yang, Jun-jun _________________________________________________________________ Express yourself instantly with MSN Messenger! Download today - it's FREE! http://messenger.msn.click-url.com/go/onm00200471ave/direct/01/
