Siesta

Fermid: Iteration has not converged

Asked by Prithwish Nandi

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

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This question was originally filed as bug #1800833.

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Prithwish Nandi (prithwish) said : 		#1

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.

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Nick Papior (nickpapior) said : 		#2

Did you run Tests/fe/ example? Otherwise I don't know which Fe.fdf you are talking about?

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Prithwish Nandi (prithwish) said : 		#3

Yes, I tried to run Tests/fe/ example as supplied with siesta-4.0.2 tarball.

PP used from: https://departments.icmab.es/leem/siesta/Databases/Pseudopotentials/Pseudos_GGA_Abinit/Fe_html/Fe.psf

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Launchpad Janitor (janitor) said : 		#4

This question was expired because it remained in the 'Open' state without activity for the last 15 days.