[CPMD-list] problems with wannier center

[Axel Kohlmeyer]

On Tue, 28 Aug 2007, Hui-Hsu Gavin Tsai wrote:

GT> Dear axel,

dear gavin,


GT> The detailed input, output, and IONS+CENTERS.xyz files are attached
GT> with this email. The job was tested with 2 nodes (ppn is set to 4).
GT> The same input file work fine with 4 nodes.

i have some doubts. your system is disintegrating fast
(due to the inadequately low plane wave cutoff of 15 ry).

the input reads coordinates from the restart (if present),
so with every new test you start from a worse initial set 
of coordinates. please just visualize those coordinates
from GEOMETRY.xyz...

the speed with which EKINC grows (and TEMPP, too) is
also an indication, that this calculation is crashing
because of the lack of a reasonably wavefunction.

i see no proof of this being related to the wannier 
localization problem at all, as i would expect the 
_same_ crash without wannier localization. please 
delete the restart and try with/without wannier localization
and with different number or nodes. 

axel.

GT> 
GT>   Gavin Tsai
GT>   Department of Chemistry
GT>   National Central University
GT>   Taiwan
GT> 

-- 
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
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