No conduction band allowed for inteqp

Submitted by Christopher on Sun, 07/09/2017 - 21:30

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Hi, degeneracy check for WFN_fi shows that there is no conduction band allowed for inteqp. I tried to increase the submatrix_energy_cutoff and number_bands in paratec, but it's still the same. I wonder how do people deal with this?

Reading eigenvalues from file WFN_fi
Number of spins: 1
Number of bands: 13
Number of k-points: 158

== Degeneracy-allowed numbers of bands (for epsilon and sigma) ==
1
2
Note: cannot assess whether or not highest band 13 is degenerate.

== Degeneracy-allowed numbers of valence bands (for inteqp, kernel, and absorption) ==
7
8

== Degeneracy-allowed numbers of conduction bands (for inteqp, kernel, and absorption) ==
Note: cannot assess whether or not highest conduction band 4 is degenerate.

Submitted by Christopher on Sat, 07/29/2017 - 00:03

Hi, degeneracy check for WFN_fi shows that there is no conduction band allowed for inteqp. I tried to increase the submatrix_energy_cutoff and number_bands in paratec, but it's still the same. I wonder how do people deal with this?

Reading eigenvalues from file WFN_fi
Number of spins: 1
Number of bands: 13
Number of k-points: 158

== Degeneracy-allowed numbers of bands (for epsilon and sigma) ==
1
2
Note: cannot assess whether or not highest band 13 is degenerate.

== Degeneracy-allowed numbers of valence bands (for inteqp, kernel, and absorption) ==
7
8

== Degeneracy-allowed numbers of conduction bands (for inteqp, kernel, and absorption) ==
Note: cannot assess whether or not highest conduction band 4 is degenerate.

jdeslip's picture

Submitted by jdeslip on Thu, 08/24/2017 - 14:37

You can use degeneracy_check_override flag and just give a few extra bands than you need to make sure the states you want are converged.

Jack