Dear all,
I have calculated the band structure for Si with 8 atoms in the UC
(conventional standard from MP) using QE6.4.
My input is:
/&control//
// calculation = 'bands'//
// prefix='Si_mp-149_conventional_standard'//
// tstress = .true.//
// tprnfor = .true.//
// pseudo_dir='/rwthfs/rz/cluster/home/cs825852/DFT/UPF_Ressources_NSCF/NC'//
// outdir='tmp'//
// disk_io='low'//
// wf_collect=.true.//
/// //
//&system//
// ibrav =0,//
// nat=8//
// ntyp=1//
// ecutwfc = 100//
// ecutrho = 400//
// occupations = 'fixed'//
// nbnd = 24//
/// //
//&electrons//
// mixing_beta = 0.2//
// conv_thr = 1.0d-10//
/// //
//ATOMIC_SPECIES//
//Si 28.086 Si.upf//
//ATOMIC_POSITIONS {crystal}//
//Si 0.25 0.75 0.25//
//Si -0.0 -0.0 0.5//
//Si 0.25 0.25 0.75//
//Si -0.0 0.5 0.0//
//Si 0.75 0.75 0.75//
//Si 0.5 0.0 0.0//
//Si 0.75 0.25 0.25//
//Si 0.5 0.5 0.5//
//CELL_PARAMETERS//
//10.334398 0.0 0.0//
//0.0 10.334398 0.0//
//0.0 0.0 10.334398//
//K_POINTS {crystal_b}//
//12//
//0.0 0.0 0.0 20.0//
//0.5 0.0 0.5 20.0//
//0.5 0.25 0.75 20.0//
//0.375 0.375 0.75 20.0//
//0.0 0.0 0.0 20.0//
//0.5 0.5 0.5 20.0//
//0.625 0.25 0.625 20.0//
//0.5 0.25 0.75 20.0//
//0.5 0.5 0.5 20.0//
//0.375 0.375 0.75 20.0//
//0.625 0.25 0.625 20.0//
//0.5 0.0 0.5 20.0/
My bands.x output however states:
//
/high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 0.0000//
// high-symmetry point: 0.5000 0.0000 0.5000 x coordinate 0.7071//
// high-symmetry point: 0.5000 0.2500 0.7500 x coordinate 1.0607//
// high-symmetry point: 0.3750 0.3750 0.7500 x coordinate 1.2374//
// high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 1.2374//
// high-symmetry point: 0.5000 0.5000 0.5000 x coordinate 2.1035//
// high-symmetry point: 0.6250 0.2500 0.6250 x coordinate 2.4096//
// high-symmetry point: 0.5000 0.2500 0.7500 x coordinate 2.5864//
// high-symmetry point: 0.5000 0.5000 0.5000 x coordinate 2.9400//
// high-symmetry point: 0.3750 0.3750 0.7500 x coordinate 3.2462//
// high-symmetry point: 0.6250 0.2500 0.6250 x coordinate 3.5524//
// high-symmetry point: 0.5000 0.0000 0.5000 x coordinate 3.8585/
As you can see, the fourth and fifth KPoint have the same x coordinate,
while they are not identical.
The .gnu output seems to state the correct energies, while the
x-coordinate just stays identical for this range:
/ 1.2198 -4.4150//
// 1.2286 -4.4160//
// 1.2374 -4.4163//
// 1.2374 -4.4466//
// 1.2374 -4.4594//
// 1.2374 -4.4544//
// 1.2374 -4.4316//
// 1.2374 -4.3909/
/..../
I had the same issue occur with Cu (mp-30).
While I have found some outputs with the same problem (?) online, it was
the topic of the discussion.
Is this a bug, or am I missing/misunderstanding some intended behavior?
Thanks and best,
Carl-Friedrich Schön, PhD Student, RWTH Aachen
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
