[QE-users] sternheimer_kernel: root not converged in phonon calculation

[RABONE Jeremy]

Hello again,


  After some further tests (and attempts to calculated electronic band structure), there seems to be something spectacularly broken in calculations where series of q-points (phonon) or k-points (bands) are used. The points where failures occur all work fine if they are calculated as single points, but calculations along a line or over the Brillouin zone always throw one or other of the errors to do with diagonalisation (too many bands unconverged or loss of positive definiteness or root not converged) at some point. The failures all happen at the same point in any given calculation but what is weird is that one can, for example, do a band calculation with 7 k-points with 10 points along each line and it will fail at point 23 but doing the same calculation with just the line between the first 2 k-points it fails on the 4th point...

Is it the case that the wavefunctions from the previous calculation are used as starting point for the next one ? If so is there a way to stop this and always restart from random wavefunctions ?

Kind regards,

Jeremy


________________________________
De : users <users-bounces at lists.quantum-espresso.org> de la part de RABONE Jeremy <jeremy.rabone at get.omp.eu>
Envoyé : mardi 19 mars 2024 15:25
À : users at lists.quantum-espresso.org
Objet : [QE-users] sternheimer_kernel: root not converged in phonon calculation


Hello,

  I seem to be having a similar problem to one previously reported in 2022 where phonon calculation fails to converge with huge errors for a particular q point having worked fine for the gamma point. The exchange seemed to conclude that the math libraries (mkl) of a particular machine were at fault, and I'm wondering if this is also the case with the cluster I'm using. Has there been any conclusive identification of mkl libraries causing problems (I'm using intel 17.0.1.132) ?

Kind regards,

Jeremy

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