Siesta

Fermid: Iteration has not converged

Bug #1800833 reported by Prithwish Nandi

This bug report was converted into a question: question #675813: Fermid: Iteration has not converged.

6
This bug affects 1 person
Affects Status Importance Assigned to Milestone
Siesta
Invalid
Undecided
Unassigned

Bug Description

Siesta-4.0.2 built with Intel/2018u4 and MKL.

Ran the example Fe.fdf and pseudopotential from https://departments.icmab.es/leem/siesta/Databases/Pseudopotentials/Pseudos_GGA_Abinit/Fe_html/Fe.psf

The calculation aborts with the following message:

Setting up quadratic distribution...
ExtMesh (bp) on 0 = 56 x 54 x 54 = 163296
PhiOnMesh: Number of (b)points on node 0 = 16
PhiOnMesh: nlist on node 0 = 1483

stepf: Fermi-Dirac step function
Fermid: Iteration has not converged.
Fermid: Iteration has not converged.
Fermid: Iteration has not converged.
Fermid: Iteration has not converged.
Fermid: Iteration has not converged.
Stopping Program from Node: 1

Revision history for this message
Prithwish Nandi (prithwish) wrote :

I am new to Siesta. I find a similar question on Smeagol support and it is mentioned as a bug there to rectify it with a patch. No such patch available with Siesta-4.0.2.

Changed in siesta:
status: New → Invalid
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