Dear unknown user First of all we appreciate posts signed with name and scientific affiliation. To obtain help and advice it is not useful at all to show snapshots of structures. We can help you only if you post complete input and output files, so that we can check your options and variables and we can possibly reproduce errors, when the calculations are not too big. HTH Giuseppe
project way <[email protected]> ha scritto: > Dear QE users > I simulate a cluster of Zn12O12 , but when i want to perform relaxation, > convergence not achieved. > estimated self accuracy energies are large and dont converge. > I adjust mixing beta from 0.2 to 0.7 , and method of diagonalization from > "cg" to "david" but didnt affect. > > the structure image is attached. > > Regards GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob (*preferred*) +39 373 7305625 Tel + 39 06 90672342 - Fax +39 06 90672316 E-mail: <[email protected]> _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
