[QE-users] Laue class not available

[Aritri Roy]

Hello,
I am trying to calculate the elastic constants of hydroxyapatite
(Ca10(PO4)6(OH)2) using thermo_pw.x. It's a hexagonal cell with P6/3m
symmetry. I'm facing an error while calculating elastic constants using
"what='scf_elastic_constants'". It says " Laue class not available". I
noticed that the "advanced" method is only available for certain Bravais
lattices. I would like to know what method I should use for my system and
if there are other methods to calculate elastic constants using QE. Below I
have given my input parameters,

&CONTROL
    calculation   = "scf"
    pseudo_dir    = "./"

/

&SYSTEM
    degauss     =  1.00000e-02
    ecutrho     =  5.50000e+02
    ecutwfc     =  5.50000e+01
    a     =  9.41660e+00
    c     =  6.87450e+00
    ibrav       = 4
    nat         = 44
    ntyp        = 4
    occupations = "smearing"
    smearing    = "gaussian"
/

&ELECTRONS
    electron_maxstep =  200
    mixing_beta      =  7.00000e-01
/


K_POINTS {automatic}
4 4 6  0 0 0

ATOMIC_SPECIES
Ca     40.07800  Ca.pbe-nsp-van.UPF
P      30.97376  P.pbe-n-van.UPF
H       1.00794  H.pbe-rrkjus.UPF
O      15.99940  O.pbe-rrkjus.UPF

ATOMIC_POSITIONS {crystal}
Ca     0.666670   0.333330   0.001440
Ca     0.666660   0.333330   0.498560
Ca     0.333340   0.666670   0.501440
Ca     0.333330   0.666660   0.998560
Ca     0.993430   0.247060   0.250000
Ca     0.253630   0.006570   0.250000
Ca     0.746370   0.993430   0.750000
Ca     0.247060   0.253630   0.750000
Ca     0.752940   0.746370   0.250000
Ca     0.006570   0.752940   0.750000
P       0.368600   0.398660   0.250000
P       0.030060   0.631400   0.250000
P       0.969940   0.368600   0.750000
P       0.398660   0.030060   0.750000
P       0.601340   0.969940   0.250000
P       0.631400   0.601340   0.750000
O      0.485000   0.328900   0.250000
O      0.843900   0.515000   0.250000
O      0.156100   0.485000   0.750000
O      0.328900   0.843900   0.750000
O      0.671100   0.156100   0.250000
O      0.515000   0.671100   0.750000
O      0.464900   0.587100   0.250000
O      0.122200   0.535100   0.250000
O      0.877800   0.464900   0.750000
O      0.587100   0.122200   0.750000
O      0.412900   0.877800   0.250000
O      0.535100   0.412900   0.750000
O      0.258000   0.343500   0.070300
O      0.085500   0.742000   0.429700
O      0.914500   0.258000   0.570300
O      0.343500   0.085500   0.929700
O      0.656500   0.914500   0.070300
O      0.258000   0.343500   0.429700
O      0.742000   0.656500   0.570300
O      0.914500   0.258000   0.929700
O      0.085500   0.742000   0.070300
O      0.656500   0.914500   0.429700
O      0.343500   0.085500   0.570300
O      0.742000   0.656500   0.929700
O       0.000000   0.000000   0.302100
O       0.000000   0.000000   0.802100
H       0.000000   0.000000   0.460000
H       0.000000   0.000000   0.960000

Kind regards,
Aritri Roy
Junior Research Fellow
Advanced Technology Development Centre
Indian Institute of Technology Kharagpur
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