Hi Leonid: you error is typical for the variable-cell optimization: the problem is in the size of PW basis for the fixed energy cutoff. If the size of a cell is changing, there are more/fewer basis plane waves (G vectors)for the same energy cutoff. Just ignore this error and re-run SCF calculations with new cell parameters. Alternatively, to make sure that everything is fine, restart vc-relaxation with new cell parameters, it should converge very quickly with no errors.
-- Ilya On Sat, Oct 14, 2017 at 3:04 AM, Leonid Kahle <[email protected]> wrote: > Dear developers, > > There are frequent problems with the "final scf" after the convergence of a > vc-relaxation with the recalculated G-vectors. > In this case, the volume grows during the vc-relax by 3.5%, and G-vectors > are assigned from > > sticks: dense smooth PW G-vecs: dense smooth PW > Min 77 38 11 1889 668 114 > Max 78 39 12 1891 671 118 > Sum 1393 685 211 34015 12039 2085 > > to: > > sticks: dense smooth PW G-vecs: dense smooth PW > Min 78 38 11 1973 689 115 > Max 79 39 12 1977 693 120 > Sum 1417 701 211 35557 12429 2109 > > > for the final scf. The final scf-calculation crashes with the following > error: > > Error in routine ggen (78): > smooth g-vectors missing ! > > Before I get told about strange input: > > - The input is 2 atoms (LiI) in a reasonable cell (and the vc-relax goes > fine) > - 10x10x10 kpoints, dense enough for an insulator > > Furthermore, this is QE6.0 compiled with Intel. I run on 18 cores on a Cray > XC40, with no command line switches. > > If I'm doing something wrong, please let me know. > But regardless, I would be happy to see the final scf in a vc-relax being > optional. As said, this is happening frequently for all kinds of systems. > I've attached input, submission script, and a (shortened for size > limitations) output file for this mentioned case. > > Thanks a lot and best regards, > > Leonid Kahle > > -- > > Doctoral Assistant > EPFL STI IMX THEOS > ME-D2 1019 (Bâtiment ME) > Station 9 > CH-1015 Lausanne (Switzerland) > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- ******************************************************* Ilya Ryabinkin Postdoctoral Scholar Physical and Environmental Sciences University of Toronto Scarborough http://www.utsc.utoronto.ca/~aizmaylov/Members.html ******************************************************* _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
