Dear Giuseppe, thanks for the reply. Yes, I kept the xdm and removed lspinorb. I do have small problems of visualization because the web-based J-ICE visualizer is not working any more with 5.1.1, however, Yes, the 50/400 Ry converged to the final volume cell of 1686 (a.u.)^3 (experimental 1835). The xdm + pbesol seems to overestimate the attractive forces, while pbesol underestimate them. Cheers, Carlo
2015-02-09 15:18 GMT+01:00 Giuseppe Mattioli <[email protected]>: > > > > nervi@chpc111 $ awk '/unit-cell/' ULOKUB_ecut50 > > Is it 50/400 Ry? Is it a converged value? > > > unit-cell volume = 1685.3884 (a.u.)^3 >
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
