On 23/01/2017 12:37, Francesco Pelizza wrote: > Hello dear community, > > > Here in strathclyde some colleagues are using QE to relax and than study > some MOF's. > > The problem starts from the beginning, no convergence in the first SCF > cycle before a fixed cell relaxation.
One more, if unrelated - the conv_thr you use is extremely tight (this is not related to your original problem, but it only means that once you have found a robus recipe for convergence, it might be tough to get to such a tight tolerance). This is because, as mentioned in http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html --- Convergence threshold for selfconsistency: estimated energy error < conv_thr (note that conv_thr is extensive, like the total energy). --- it means that if say 1e-6 is a good conv_thr value for a system with a few atoms, if a system is 10 times larger conv_thr should typically be 10 times larger as well (i.e. 1e-5) nicola > > > We took care of spin polarized calculation, switched to non polarized > calculation and many other things, WFC from 50 to 80 Ry and RHO cutoffs > 10 times the WFC, with gamma sampling and 3 x 3 x 3. > > Also checked the smearing, degauss values, nothing seemed to make the > convergence better. > > Here you can find some input files and output files. > > > We used ultrasoft pseudopotentials applying PBE and then vdW-DF > functionals. > > > No success at all. > > > Please some of you have better experience of us in these systems to tell > us what we do wrong? > > > BW > > Francesco Pelizza and Chris Campbell > > > Strathclyde University > > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- ---------------------------------------------------------------------- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL Director, National Centre for Competence in Research NCCR MARVEL, EPFL http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
