[xcrysden] k-point generation problem

[Jin Chang]

Hi All,

I'm a new user of Xcrysden.
I have a question about the k-point generation using Xcrysden. When I click
the "k-path selection" below tool menu, a window pop out, saying "the
guessed bravais lattice type: not-supported (the XSF's group number is 1)".
I tried a few structures, they all gave this message. Does this mean I
can't get the special k-points from Xcrysden? Following is an input file I
opened, could anyone help me to generate the special k-points? Thank you!


&CONTROL

calculation = 'scf',

restart_mode = 'from_scratch',

pseudo_dir = "/pkg/suse11/quantum/5.0/pseudo",

outdir = "/home/n7388683/QE/tmp",

prefix = "100scf",

tstress = .true

tprnfor = .true

/

&SYSTEM

ibrav = 8,

celldm(1) = 12.42306308591684,

celldm(2) = 1.61271676300578,

celldm(3) = 2.859066169759659,

nat = 32,

ntyp = 2,

occupations = 'smearing',

smearing = 'gaussian',

degauss = 0.02D0,

ecutwfc = 30,

ecutrho = 300,

/

&ELECTRONS

diagonalization = 'david'

conv_thr = 1.D-8,

mixing_beta = 0.6,

/

ATOMIC_SPECIES

Zn 65.3799972534 Zn.pbe-van.UPF

O 15.9989995956 O.pbe-van_ak.UPF

ATOMIC_POSITIONS crystal

O 0.263888864 0.344244423 -0.001685542

O 0.013888845 0.343515874 0.148543251

O 0.013888801 0.093520173 0.053390015

O 0.263888855 0.094247127 0.203632594

O 0.763888929 0.344244426 -0.001685670

O 0.513888956 0.343516022 0.148543308

O 0.513888890 0.093520319 0.053390042

O 0.763889048 0.094247130 0.203632690

O 0.263888731 0.844247062 -0.001684524

O 0.013888855 0.843518205 0.148542338

O 0.013888867 0.593519332 0.053387801

O 0.263888857 0.594246737 0.203631467

O 0.763889008 0.844246982 -0.001684655

O 0.513888910 0.843518345 0.148542355

O 0.513888853 0.593519414 0.053387765

O 0.763888942 0.594246802 0.203631536

Zn 0.263888921 0.173444211 0.024427317

Zn 0.013888927 0.159770140 0.166488906

Zn 0.013888878 0.409759797 0.035464366

Zn 0.263888824 0.423464137 0.177485655

Zn 0.763888787 0.173444233 0.024427220

Zn 0.513889002 0.159770379 0.166489335

Zn 0.513888941 0.409759858 0.035464244

Zn 0.763889020 0.423464160 0.177485798

Zn 0.263888817 0.673445736 0.024425680

Zn 0.013888949 0.659772028 0.166489391

Zn 0.013888826 0.909759911 0.035467283

Zn 0.263888943 0.923464754 0.177487167

Zn 0.763888925 0.673445781 0.024425793

Zn 0.513888892 0.659772030 0.166489391

Zn 0.513888940 0.909760022 0.035467025

Zn 0.763888851 0.923464777 0.177487253

K_POINTS automatic

6 4 1 0 0 0


Regards,
Jin
Queensland University of Technology
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