[Pw_forum] eigenvectors failed to converge in development pw.x

[Paolo Giannozzi]

On Thu, 2015-04-09 at 16:00 -0500, Peter Scherpelz wrote:

> I encountered a strange error

actually it is not strange but it is an error. I made a mistake while
trying to speed up calculations. See the latest commit 11474,
http://qe-forge.org/gf/project/q-e/scmsvn/ . Thank you for reporting
this

Paolo

>  that I wanted to report in case it affects current development, in
> which an scf calculation fails in the nightly development (#19173) but
> succeeds in 5.1.2. Both are compiled on a multi-core linux desktop.
> 
> When noncollinear calculation is specified, and a potential from the
> sg15 database is used
> ( http://fpmd.ucdavis.edu/qso/potentials/sg15_oncv/ ), in the newest
> development version only I get an error right after "starting wfc are
> random" is printed:
>      Error in routine cdiaghg (7):
>      eigenvectors failed to converge
> 
> The calculation proceeds normally with a separate NC pseudopotential
> from D. Ceresoli's library, and proceeds normally in 5.1.2.
> I've created a tarball with stripped-down inputs and outputs that
> exhibit the successful and unsuccessful runs, in case that helps:
> https://dl.dropboxusercontent.com/u/2715514/qe_conv_test.tar.gz
> 
> Best,
> Peter
> 
> 
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-- 
 Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
 Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
 Phone +39-0432-558216, fax +39-0432-558222