Thank you very much Nicola, I am going to set the runs immediately and I will let you know if the problem persist.
Grazie mille !! On 23/01/17 11:53, Nicola Marzari wrote: > 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 >> _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
