[Pw_forum] Advanced error report about vc-relax of pw.x

GAO Zhe flux_ray12 at 163.com
Wed Apr 13 05:48:51 CEST 2011

Thank you very much, Prof. Giannozzi.
I added nr1 = 32, nr2 = 32, nr3 = 32 in the namecard of SYSTEM, then the vc-relax works well.

At 2011-04-12 21:17:11,"Paolo Giannozzi" <giannozz at democritos.it> wrote:

>On Tue, 2011-04-12 at 14:34 +0800, GAO Zhe wrote:
>>      from sym_rho_init_shell : error #         2
>>      lone vector
>this is a consequence of non-local interactions between recent
>changes to the way G-vectors are computed and the final scf step,
>performed in variable-cell optimization only, with G-vectors set 
>for the final cell (and not for the initial cell as it is done during
>the optimization). Apparently in this last step some G-vectors are
>"lost" and the algorithm that collects G-vector shells complains.
>For the time being, waiting for a better solution, increase the
>FFT grid to nr1=32, nr2=32, nr3=32. Also note that you can get the 
>final coordinates and lattice parameters from output and perform
>the final scf calculation (as it used to be done some time ago)
>if you want. The last step is done only to make it clear what
>the result will look like with the final cell.
>Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
>Pw_forum mailing list
>Pw_forum at pwscf.org

CMC Lab, MSE, SNU, Seoul, S.Korea
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