[gpaw-users] density matrix problem

[paresh rout]

Dear GPAW users and developers,

I am facing some problem while generating the density matrix for a molecule
of 282 atoms. It replays without any problem , but when comes to the
writing point of  "fdm.ulm" it just stops without normal termination. I am
able to generate the density matrix for the example given in the GPAW
website. The codes stops as ...
...
....
iter: 1405  09:41:50    11240.00     -11.7
iter: 1406  09:42:51    11248.00     -11.7
iter: 1407  09:43:46    11256.00     -11.7
iter: 1408  09:44:43    11264.00     -11.7
iter: 1409  09:45:40    11272.00     -11.7
iter: 1410  09:46:37    11280.00     -11.7
iter: 1411  09:47:34    11288.00     -11.7
The  iter: 1411 is the last iteration of my propagation. Any suggestions
regarding this would be highly appreciating.


Kind Regards,
Paresh
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