[QE-users] High symmetry point overlap problem.

[Vasilios Passias]

Hello.  After running a band calculation for Bismuth Selenide, I
encountered a problem with the high symmetry points:  two distinct high
symmetry points, K and \Gamma, have the same x-coordinate value (i.e. the
value on the horizontal axis on bandstructure plot) :

[image: image.png]

The k-space path I used was Γ→A→Γ→K→M.   I have the band input here:

*&control*
* calculation = 'bands',*
* restart_mode = 'from_scratch',*
* pseudo_dir = '/home/passias2/qe-6.3/pseudo/',*
*/*
*&system*
* ibrav = 4,*
* celldm(1) = 7.81969,*
* celldm(3) = 6.92122,*
* nat = 15,*
* ntyp = 2,*
* ecutwfc = 300.0,*
* ecutrho = 1200.0,*
* nbnd = 130*
*/*
*&electrons*
* conv_thr = 1.0d-8,*
* mixing_beta = 0.1*
*/*
*ATOMIC_SPECIES*
* Bi 208.980 Bi.pbe-dn-kjpaw_psl.1.0.0.UPF*
* Se 78.971 Se.pbe-n-kjpaw_psl.0.2.UPF*

*ATOMIC_POSITIONS crystal*
* Se 0.00 0.00 0.00*
* Bi 0.333333 0.666667 0.066*
* Se 0.666667 0.333333 0.127*
* Se 0.00 0.00 0.206*
* Bi 0.333333 0.666667 0.267*
* Se 0.666667 0.333333 0.333*
* Bi 0.00 0.00 0.399*
* Se 0.333333 0.666667 0.46*
* Se 0.666667 0.333333 0.539*
* Bi 0.00 0.00 0.6*
* Se 0.333333 0.666667 0.666*
* Bi 0.666667 0.333333 0.732*
* Se 0.00 0.00 0.793*
* Se 0.333333 0.666667 0.872*
* Bi 0.666667 0.333333 0.933*

*K_POINTS crystal_b*
* 5*
*  0.0 0.0 0.0 30*
*  0.0 0.0 0.5 30*
*  0.0 0.0 0.0 30*
*  0.66667 -0.3333 0.0 30*
*  0.5 0.0 0.0 30*

Could this error be from choosing a point outside of the irreducible
Brillouin zone?

Thank you for your time.
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