Error Messages

Purpose


This page documents some of the error messages that can appear in the Questaal suite.

Fatal errors typically begin with a message Exit -1 routine-name indicating where the program failed.

Sometimes non-fatal, warning messages are given. Usually the message has  “(warning)“  or something similar.

Table of Contents


Band codes


(warning): non-integral number of electrons — possible band crossing at E_f
Problem: In finding a Fermi level the integrator assigns weights to each state. This message is prineted when the sum of weights don’t add up to an integral number of electrons. This can happen when using the tetrahedron method and two bands cross near the Fermi level. The tetrahdron integrator doesn’t know how to smoothly interpolate the bands and mixes them up. The larger the system with a denser mesh of bands, the likely this problem appears.

It can also appear if you use a non-integral nuclear charge, or add background charge to the system. This is not an error, and you can disregard the warning.

Solution: As you proceed to self-consistency it may go away. If not, you need to modify your k mesh, or switch to sampling. It is important the the number of electrons be correctly counted.

Exit -1 zhev: zhegv cannot find all evals
Problem: The diagonalizer was unable to calculate all of the eigenvalues. This can happen for several reasons.
  • The diagonalizer sometimes uses inverse iteration to diagonalize the tridiagonal form of the matrix after the Householder transformation.

    Solution: Set [BZ_INVIT] to false; another algorithm will be used. If this is the problem it will usually disappear with some tiny change, e.g. the density is updated.

The most common reason for this error is that the overlap matrix is not positive definite.

  • Especially in the ASA, this can happen if spheres overlap too much or the potential is very poor. Change the input conditions.

  • If this occurs when using the lmf code, it may be that convergence parameters are too loose.

    Especially the PMT method can produce nearly singular overlap matrices when both the LMTO and APW basis are sizeable. This is because they are spanning nearly the same Hilbert space (this is the primary drawback to the method)

    Solutions:

    • tighten the Ewald tolerance (EWALD_TOL) and the tolerance in the plane-wave expansion of envelope functions (HAM_TOL).
    • Reduce HAM_PWEMAX
    • remove orbitals from the LMTO basis or set EH more negative.
    • Set HAM_OVEPS to a small number, e.g. 1e-6.

Exit -1 rdsigm: Bloch sum deviates more than allowed tolerance
Problem: A failure to carry out an inverse Bloch sum of the QSGW self-energy to sufficient accuracy.

Example:

   i   j      diff              bloch sum                file value
   1   1    0.000133      0.059085   -0.000000      0.059218    0.000000

 Exit -1 rdsigm: Bloch sum deviates more than allowed tolerance (tol=5e-6)

If the range for inverse Bloch-summed Σ0(q) is not sufficiently large, not enough pairs needed to recover all the Fourier components of the will found. It will be indicated from some preceding output:

hft2rs: found 479 connecting vectors out of 512 possible for FFT

When the first number (479) is less than the number of k points, the inverse Bloch transform is inexact.

Solution: increase HAM_RSRNGE (at a slight increase in cost) or HAM_RSSTOL (at an loss in accuracy).
HAM_RSRNGE defaults to 5 (in units of the lattice constant); HAM_RSSTOL defaults to 5×10−6.


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