Thanks a lot for your comment, Ilya. It was precisely my point that it is "typical for the variable-cell optimization". But it is great to have confirmation that the final structure can be reused without any problems.
Best, Leonid On 10/15/2017 04:41 PM, Ilya Ryabinkin wrote: > 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 <leonid.ka...@epfl.ch> 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 >> Pw_forum@pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum > > _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum